REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2rcu_1_B DATA FIRST_RESID 32 DATA SEQUENCE DDYLQHSIVP TMHYQDSLPR LPIPKLEDTM KRYLNAQKPL LDDSQFRRTE DATA SEQUENCE ALCKNFETGV GKELHAHLLA QDKQNKHTSY ISGPWFDMYL TARDSIVLNF DATA SEQUENCE NPFMAFNPDP KSEYNDQLTR ATNLTVSAVR FLKTLQAGLL EPEVFHLNPS DATA SEQUENCE KSDTDAFKRL IRFVPPSLSW YGAYLVNAYP LDMSQYFRLF NSTRIPRPNR DATA SEQUENCE DELFTDTKAR HLLVLRKGHF YVFDVLDQDG NIVNPLEIQA HLKYILSDSS DATA SEQUENCE PVPEFPVAYL TSENRDVWAE LRQKLIFDGN EETLKKVDSA VFCLCLDDFP DATA SEQUENCE MKDLIHLSHT MLHGDGTNRW FDKSFNLIVA EDGTAAVHFE HSWGDGVAVL DATA SEQUENCE RFFNEVFRDS TQTPAITPQS QPAATNSSAS VETLSFNLSG ALKAGITAAK DATA SEQUENCE EKFDTTVKTL SIDSIQFQRG GKEFLKKKQL SPDAVAQLAF QMAFLRQYGQ DATA SEQUENCE TVATYESCST AAFKHGRTET IRPASIFTKR CSEAFVRDPS KHSVGELQHM DATA SEQUENCE MAECSKYHGQ LTKEAAMGQG FDRHLYALRY LATARGLNLP ELYLDPAYQQ DATA SEQUENCE MNHNILSTST LNSPAVSLGG FAPVVPDGFG IAYAVHDDWI GCNVSSYSGR DATA SEQUENCE NAREFLHCVQ KCLEDIFDAL EGKAIKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 32 D HA 0.000 nan 4.640 nan 0.000 0.175 32 D C 0.000 176.264 176.300 -0.060 0.000 2.045 32 D CA 0.000 54.029 54.000 0.047 0.000 0.868 32 D CB 0.000 40.929 40.800 0.214 0.000 0.688 33 D N -1.219 118.997 120.400 -0.306 0.000 2.328 33 D HA 0.129 4.766 4.640 -0.003 0.000 0.221 33 D C -0.661 175.295 176.300 -0.573 0.000 1.072 33 D CA 0.508 54.242 54.000 -0.444 0.000 0.850 33 D CB -0.080 40.404 40.800 -0.526 0.000 0.922 33 D HN 0.237 nan 8.370 nan 0.000 0.516 34 Y N 0.138 120.430 120.300 -0.013 0.000 2.360 34 Y HA 0.215 4.763 4.550 -0.004 0.000 0.337 34 Y C 1.106 176.915 175.900 -0.152 0.000 1.039 34 Y CA -1.163 56.851 58.100 -0.144 0.000 1.109 34 Y CB 1.194 39.452 38.460 -0.337 0.000 1.201 34 Y HN -0.267 nan 8.280 nan 0.000 0.458 35 L N -0.822 120.414 121.223 0.022 0.000 2.592 35 L HA 0.380 4.718 4.340 -0.003 0.000 0.227 35 L C 0.147 177.020 176.870 0.005 0.000 1.127 35 L CA 0.274 55.137 54.840 0.038 0.000 0.884 35 L CB -0.608 41.499 42.059 0.081 0.000 1.065 35 L HN 0.653 nan 8.230 nan 0.000 0.457 36 Q N -1.135 118.571 119.800 -0.156 0.000 2.534 36 Q HA 0.422 4.760 4.340 -0.003 0.000 0.290 36 Q C -1.325 174.422 176.000 -0.421 0.000 0.991 36 Q CA -0.622 55.109 55.803 -0.119 0.000 0.783 36 Q CB 1.515 30.218 28.738 -0.058 0.000 1.470 36 Q HN 0.374 nan 8.270 nan 0.000 0.406 37 H N -0.360 118.704 119.070 -0.010 0.000 2.825 37 H HA 0.280 4.834 4.556 -0.003 0.000 0.226 37 H C -0.917 174.373 175.328 -0.063 0.000 1.414 37 H CA -0.242 55.778 56.048 -0.046 0.000 1.198 37 H CB 1.318 31.069 29.762 -0.018 0.000 2.013 37 H HN 0.359 nan 8.280 nan 0.000 0.530 38 S N 1.283 116.971 115.700 -0.021 0.000 2.563 38 S HA -0.012 4.456 4.470 -0.003 0.000 0.294 38 S C 1.764 176.320 174.600 -0.073 0.000 1.279 38 S CA -0.248 57.931 58.200 -0.035 0.000 1.069 38 S CB 0.129 63.296 63.200 -0.055 0.000 0.828 38 S HN 0.640 nan 8.310 nan 0.000 0.497 39 I N 3.584 124.106 120.570 -0.080 0.000 2.928 39 I HA 0.192 4.359 4.170 -0.003 0.000 0.266 39 I C 0.041 176.021 176.117 -0.228 0.000 1.234 39 I CA 0.154 61.369 61.300 -0.142 0.000 1.483 39 I CB -0.050 37.870 38.000 -0.134 0.000 1.097 39 I HN 0.245 nan 8.210 nan 0.000 0.455 40 V N 3.686 123.476 119.914 -0.206 0.000 2.383 40 V HA 0.349 4.467 4.120 -0.003 0.000 0.275 40 V C -2.201 173.748 176.094 -0.241 0.000 1.036 40 V CA -1.611 60.505 62.300 -0.308 0.000 0.889 40 V CB 0.480 32.170 31.823 -0.221 0.000 0.985 40 V HN 0.062 nan 8.190 nan 0.000 0.459 41 P HA 0.057 nan 4.420 nan 0.000 0.262 41 P C 1.235 178.485 177.300 -0.084 0.000 1.182 41 P CA 0.363 63.367 63.100 -0.159 0.000 0.761 41 P CB 0.437 32.060 31.700 -0.128 0.000 0.795 42 T N 2.373 116.885 114.554 -0.070 0.000 2.635 42 T HA -0.211 4.137 4.350 -0.003 0.000 0.265 42 T C 1.337 176.038 174.700 0.001 0.000 1.058 42 T CA 1.607 63.681 62.100 -0.043 0.000 1.162 42 T CB -0.458 68.365 68.868 -0.075 0.000 0.859 42 T HN 0.411 nan 8.240 nan 0.000 0.449 43 M N 0.587 120.192 119.600 0.007 0.000 2.571 43 M HA 0.202 4.680 4.480 -0.003 0.000 0.235 43 M C 1.287 177.612 176.300 0.041 0.000 1.216 43 M CA 0.158 55.481 55.300 0.038 0.000 0.979 43 M CB -0.930 31.691 32.600 0.035 0.000 1.616 43 M HN 0.267 nan 8.290 nan 0.000 0.469 44 H N 0.160 119.144 119.070 -0.143 0.000 2.422 44 H HA -0.155 4.399 4.556 -0.003 0.000 0.298 44 H C 0.754 175.917 175.328 -0.275 0.000 1.098 44 H CA 2.113 57.991 56.048 -0.284 0.000 1.315 44 H CB 0.113 29.572 29.762 -0.505 0.000 1.382 44 H HN 0.328 nan 8.280 nan 0.000 0.523 45 Y N -0.582 119.746 120.300 0.047 0.000 2.462 45 Y HA 0.047 4.594 4.550 -0.004 0.000 0.261 45 Y C 2.161 178.078 175.900 0.028 0.000 1.146 45 Y CA -0.075 58.044 58.100 0.033 0.000 1.283 45 Y CB 0.271 38.808 38.460 0.129 0.000 1.090 45 Y HN 0.160 nan 8.280 nan 0.000 0.526 46 Q N 0.567 120.446 119.800 0.132 0.000 2.061 46 Q HA -0.191 4.147 4.340 -0.003 0.000 0.204 46 Q C 1.280 177.299 176.000 0.031 0.000 0.984 46 Q CA 1.631 57.486 55.803 0.086 0.000 0.846 46 Q CB -0.433 28.351 28.738 0.077 0.000 0.902 46 Q HN 0.465 nan 8.270 nan 0.000 0.421 47 D N 0.398 120.807 120.400 0.015 0.000 2.182 47 D HA -0.095 4.543 4.640 -0.003 0.000 0.201 47 D C 1.510 177.805 176.300 -0.008 0.000 0.986 47 D CA 1.564 55.563 54.000 -0.001 0.000 0.847 47 D CB -0.069 40.729 40.800 -0.004 0.000 0.942 47 D HN 0.308 nan 8.370 nan 0.000 0.467 48 S N -0.742 114.966 115.700 0.013 0.000 2.554 48 S HA 0.197 4.665 4.470 -0.003 0.000 0.226 48 S C 0.835 175.293 174.600 -0.237 0.000 0.980 48 S CA -0.465 57.725 58.200 -0.018 0.000 0.939 48 S CB -0.113 63.159 63.200 0.120 0.000 0.832 48 S HN 0.066 nan 8.310 nan 0.000 0.486 49 L N 3.157 124.246 121.223 -0.224 0.000 2.543 49 L HA 0.202 4.540 4.340 -0.003 0.000 0.285 49 L C -1.904 174.605 176.870 -0.601 0.000 1.236 49 L CA -1.352 53.209 54.840 -0.465 0.000 0.871 49 L CB -0.075 41.864 42.059 -0.199 0.000 1.121 49 L HN 0.126 nan 8.230 nan 0.000 0.501 50 P HA 0.163 nan 4.420 nan 0.000 0.274 50 P C -0.935 176.299 177.300 -0.111 0.000 1.231 50 P CA -0.409 62.367 63.100 -0.540 0.000 0.790 50 P CB 0.617 31.971 31.700 -0.578 0.000 0.951 51 R N 0.747 121.197 120.500 -0.084 0.000 2.490 51 R HA 0.325 4.663 4.340 -0.003 0.000 0.278 51 R C 0.076 176.311 176.300 -0.109 0.000 1.069 51 R CA -1.003 55.059 56.100 -0.064 0.000 1.080 51 R CB 0.055 30.294 30.300 -0.101 0.000 1.030 51 R HN 0.392 nan 8.270 nan 0.000 0.491 52 L N 4.835 125.950 121.223 -0.180 0.000 2.562 52 L HA 0.125 4.463 4.340 -0.003 0.000 0.271 52 L C -2.179 174.462 176.870 -0.382 0.000 1.167 52 L CA -1.101 53.445 54.840 -0.491 0.000 0.917 52 L CB 0.127 42.020 42.059 -0.276 0.000 1.187 52 L HN 0.456 nan 8.230 nan 0.000 0.482 53 P HA 0.190 nan 4.420 nan 0.000 0.269 53 P C -0.852 176.289 177.300 -0.265 0.000 1.209 53 P CA 0.147 63.037 63.100 -0.350 0.000 0.776 53 P CB 0.492 31.970 31.700 -0.370 0.000 0.876 54 I N 3.996 124.373 120.570 -0.321 0.000 2.339 54 I HA 0.298 4.466 4.170 -0.003 0.000 0.290 54 I C -2.039 173.859 176.117 -0.365 0.000 0.994 54 I CA -2.481 58.502 61.300 -0.528 0.000 1.191 54 I CB 1.450 39.032 38.000 -0.697 0.000 1.343 54 I HN 0.193 nan 8.210 nan 0.000 0.458 55 P HA 0.120 nan 4.420 nan 0.000 0.270 55 P C -0.881 176.384 177.300 -0.058 0.000 1.223 55 P CA -0.505 62.503 63.100 -0.153 0.000 0.785 55 P CB 0.437 32.117 31.700 -0.034 0.000 0.923 56 K N 1.326 121.727 120.400 0.001 0.000 2.448 56 K HA -0.007 4.311 4.320 -0.003 0.000 0.278 56 K C 1.123 177.712 176.600 -0.019 0.000 1.009 56 K CA -0.383 55.901 56.287 -0.004 0.000 0.995 56 K CB 0.097 32.596 32.500 -0.001 0.000 0.917 56 K HN 0.314 nan 8.250 nan 0.000 0.481 57 L N 3.699 124.785 121.223 -0.227 0.000 2.081 57 L HA -0.230 4.108 4.340 -0.003 0.000 0.212 57 L C 2.237 179.073 176.870 -0.056 0.000 1.080 57 L CA 1.884 56.610 54.840 -0.190 0.000 0.754 57 L CB -0.497 41.311 42.059 -0.419 0.000 0.893 57 L HN 0.800 nan 8.230 nan 0.000 0.433 58 E N -0.953 119.216 120.200 -0.051 0.000 2.085 58 E HA -0.258 4.090 4.350 -0.003 0.000 0.194 58 E C 1.593 178.208 176.600 0.025 0.000 0.994 58 E CA 1.588 57.982 56.400 -0.011 0.000 0.801 58 E CB -0.029 29.664 29.700 -0.011 0.000 0.743 58 E HN 0.560 nan 8.360 nan 0.000 0.453 59 D N -0.260 120.164 120.400 0.040 0.000 2.117 59 D HA -0.107 4.531 4.640 -0.003 0.000 0.198 59 D C 1.958 178.324 176.300 0.110 0.000 0.982 59 D CA 1.524 55.566 54.000 0.069 0.000 0.828 59 D CB -0.592 40.246 40.800 0.064 0.000 0.967 59 D HN 0.169 nan 8.370 nan 0.000 0.464 60 T N 1.230 115.872 114.554 0.146 0.000 2.720 60 T HA -0.135 4.213 4.350 -0.003 0.000 0.268 60 T C 1.888 176.658 174.700 0.117 0.000 1.037 60 T CA 1.032 63.256 62.100 0.206 0.000 1.144 60 T CB -0.035 68.996 68.868 0.272 0.000 0.864 60 T HN 0.051 nan 8.240 nan 0.000 0.444 61 M N 0.918 120.556 119.600 0.064 0.000 2.132 61 M HA 0.076 4.554 4.480 -0.003 0.000 0.263 61 M C 2.200 178.529 176.300 0.049 0.000 1.065 61 M CA 1.359 56.689 55.300 0.050 0.000 1.122 61 M CB -1.127 31.495 32.600 0.038 0.000 1.365 61 M HN 0.079 nan 8.290 nan 0.000 0.411 62 K N 0.471 120.899 120.400 0.047 0.000 2.057 62 K HA -0.103 4.215 4.320 -0.003 0.000 0.207 62 K C 2.092 178.717 176.600 0.042 0.000 1.049 62 K CA 1.502 57.817 56.287 0.048 0.000 0.931 62 K CB -0.027 32.509 32.500 0.061 0.000 0.714 62 K HN 0.210 nan 8.250 nan 0.000 0.440 63 R N -1.421 119.114 120.500 0.058 0.000 2.090 63 R HA -0.095 4.243 4.340 -0.003 0.000 0.228 63 R C 2.220 178.374 176.300 -0.244 0.000 1.110 63 R CA 1.341 57.484 56.100 0.071 0.000 0.973 63 R CB -0.497 29.953 30.300 0.250 0.000 0.869 63 R HN 0.260 nan 8.270 nan 0.000 0.440 64 Y N 1.585 121.480 120.300 -0.676 0.000 2.128 64 Y HA -0.211 4.336 4.550 -0.004 0.000 0.284 64 Y C 1.790 177.382 175.900 -0.515 0.000 1.154 64 Y CA 1.518 58.922 58.100 -1.159 0.000 1.149 64 Y CB -0.333 37.708 38.460 -0.698 0.000 0.976 64 Y HN -0.051 nan 8.280 nan 0.000 0.505 65 L N 0.056 121.107 121.223 -0.288 0.000 2.093 65 L HA -0.250 4.088 4.340 -0.003 0.000 0.208 65 L C 2.138 179.018 176.870 0.017 0.000 1.085 65 L CA 1.301 56.038 54.840 -0.171 0.000 0.755 65 L CB -0.661 41.360 42.059 -0.063 0.000 0.904 65 L HN 0.241 nan 8.230 nan 0.000 0.435 66 N N 0.412 119.113 118.700 0.002 0.000 2.149 66 N HA -0.165 4.572 4.740 -0.003 0.000 0.188 66 N C 1.780 177.309 175.510 0.031 0.000 1.019 66 N CA 1.577 54.656 53.050 0.048 0.000 0.857 66 N CB -0.263 38.310 38.487 0.143 0.000 0.997 66 N HN 0.331 nan 8.380 nan 0.000 0.426 67 A N 0.440 123.252 122.820 -0.014 0.000 2.067 67 A HA -0.014 4.304 4.320 -0.003 0.000 0.217 67 A C 2.019 179.583 177.584 -0.033 0.000 1.156 67 A CA 0.690 52.757 52.037 0.049 0.000 0.683 67 A CB -0.046 19.071 19.000 0.196 0.000 0.808 67 A HN 0.126 nan 8.150 nan 0.000 0.455 68 Q N -0.339 119.383 119.800 -0.131 0.000 2.245 68 Q HA -0.089 4.249 4.340 -0.003 0.000 0.201 68 Q C 1.862 177.878 176.000 0.027 0.000 0.955 68 Q CA 1.269 57.022 55.803 -0.084 0.000 0.870 68 Q CB -0.147 28.465 28.738 -0.210 0.000 0.945 68 Q HN 0.598 nan 8.270 nan 0.000 0.461 69 K N 1.417 121.800 120.400 -0.029 0.000 2.020 69 K HA -0.128 4.190 4.320 -0.003 0.000 0.212 69 K C -0.801 175.653 176.600 -0.243 0.000 1.050 69 K CA 1.507 57.603 56.287 -0.319 0.000 0.929 69 K CB -1.029 31.238 32.500 -0.388 0.000 0.714 69 K HN 0.161 nan 8.250 nan 0.000 0.443 70 P HA -0.070 nan 4.420 nan 0.000 0.233 70 P C 0.814 178.085 177.300 -0.049 0.000 1.167 70 P CA 1.078 64.117 63.100 -0.101 0.000 0.770 70 P CB 0.142 31.802 31.700 -0.066 0.000 0.837 71 L N -1.778 119.426 121.223 -0.031 0.000 2.357 71 L HA 0.181 4.519 4.340 -0.003 0.000 0.211 71 L C 1.368 178.241 176.870 0.006 0.000 1.075 71 L CA 0.265 55.104 54.840 -0.003 0.000 0.830 71 L CB -0.270 41.793 42.059 0.006 0.000 0.996 71 L HN -0.119 nan 8.230 nan 0.000 0.467 72 L N 0.422 121.653 121.223 0.013 0.000 2.344 72 L HA 0.286 4.623 4.340 -0.003 0.000 0.272 72 L C -0.432 176.453 176.870 0.024 0.000 1.035 72 L CA -1.037 53.831 54.840 0.046 0.000 0.807 72 L CB 1.345 43.484 42.059 0.134 0.000 1.237 72 L HN 0.075 nan 8.230 nan 0.000 0.442 73 D N -0.699 119.720 120.400 0.033 0.000 2.398 73 D HA 0.002 4.640 4.640 -0.003 0.000 0.247 73 D C 0.391 176.721 176.300 0.049 0.000 1.227 73 D CA -0.404 53.608 54.000 0.021 0.000 0.980 73 D CB 0.675 41.486 40.800 0.018 0.000 1.106 73 D HN 0.383 nan 8.370 nan 0.000 0.493 74 D N -0.467 119.950 120.400 0.029 0.000 2.123 74 D HA -0.195 4.443 4.640 -0.003 0.000 0.196 74 D C 1.812 178.170 176.300 0.097 0.000 0.992 74 D CA 1.489 55.523 54.000 0.057 0.000 0.833 74 D CB -0.489 40.323 40.800 0.021 0.000 0.954 74 D HN 0.391 nan 8.370 nan 0.000 0.455 75 S N -0.026 115.710 115.700 0.059 0.000 2.356 75 S HA -0.187 4.281 4.470 -0.003 0.000 0.223 75 S C 1.889 176.518 174.600 0.048 0.000 1.032 75 S CA 1.269 59.496 58.200 0.045 0.000 1.005 75 S CB -0.064 63.152 63.200 0.026 0.000 0.867 75 S HN 0.237 nan 8.310 nan 0.000 0.449 76 Q N -0.754 119.080 119.800 0.056 0.000 2.084 76 Q HA -0.092 4.246 4.340 -0.003 0.000 0.202 76 Q C 1.872 177.905 176.000 0.054 0.000 0.978 76 Q CA 1.715 57.545 55.803 0.046 0.000 0.844 76 Q CB -0.320 28.446 28.738 0.048 0.000 0.898 76 Q HN 0.666 nan 8.270 nan 0.000 0.426 77 F N 1.294 121.216 119.950 -0.047 0.000 2.171 77 F HA -0.137 4.388 4.527 -0.003 0.000 0.300 77 F C 2.102 177.871 175.800 -0.051 0.000 1.090 77 F CA 1.306 59.268 58.000 -0.064 0.000 1.293 77 F CB 0.122 39.081 39.000 -0.069 0.000 1.013 77 F HN -0.127 nan 8.300 nan 0.000 0.486 78 R N -0.339 120.181 120.500 0.034 0.000 2.075 78 R HA -0.173 4.165 4.340 -0.003 0.000 0.232 78 R C 2.322 178.558 176.300 -0.106 0.000 1.126 78 R CA 1.438 57.511 56.100 -0.045 0.000 0.963 78 R CB -0.413 29.901 30.300 0.024 0.000 0.858 78 R HN 0.158 nan 8.270 nan 0.000 0.435 79 R N 0.666 121.122 120.500 -0.074 0.000 2.083 79 R HA -0.094 4.244 4.340 -0.003 0.000 0.237 79 R C 1.897 178.126 176.300 -0.119 0.000 1.137 79 R CA 2.286 58.342 56.100 -0.074 0.000 0.951 79 R CB -0.777 29.498 30.300 -0.041 0.000 0.851 79 R HN 0.060 nan 8.270 nan 0.000 0.434 80 T N 0.602 115.051 114.554 -0.174 0.000 2.777 80 T HA -0.089 4.259 4.350 -0.003 0.000 0.266 80 T C 1.453 175.993 174.700 -0.266 0.000 1.040 80 T CA 1.537 63.514 62.100 -0.205 0.000 1.141 80 T CB -0.201 68.520 68.868 -0.244 0.000 0.868 80 T HN 0.413 nan 8.240 nan 0.000 0.444 81 E N 0.947 120.900 120.200 -0.411 0.000 2.085 81 E HA -0.145 4.203 4.350 -0.003 0.000 0.194 81 E C 2.554 179.051 176.600 -0.171 0.000 0.994 81 E CA 1.101 57.295 56.400 -0.344 0.000 0.801 81 E CB -0.223 29.252 29.700 -0.376 0.000 0.743 81 E HN 0.492 nan 8.360 nan 0.000 0.453 82 A N 1.023 123.763 122.820 -0.133 0.000 1.902 82 A HA -0.169 4.149 4.320 -0.003 0.000 0.217 82 A C 2.182 179.728 177.584 -0.064 0.000 1.181 82 A CA 1.076 53.066 52.037 -0.079 0.000 0.623 82 A CB -0.623 18.340 19.000 -0.061 0.000 0.818 82 A HN 0.143 nan 8.150 nan 0.000 0.443 83 L N -0.855 120.321 121.223 -0.078 0.000 2.046 83 L HA -0.250 4.087 4.340 -0.003 0.000 0.208 83 L C 2.762 179.598 176.870 -0.056 0.000 1.077 83 L CA 1.306 56.103 54.840 -0.071 0.000 0.747 83 L CB -0.760 41.238 42.059 -0.100 0.000 0.896 83 L HN 0.494 nan 8.230 nan 0.000 0.432 84 C N -0.261 118.997 119.300 -0.070 0.000 2.413 84 C HA -0.197 4.261 4.460 -0.003 0.000 0.276 84 C C 2.890 177.893 174.990 0.021 0.000 1.236 84 C CA 0.869 59.869 59.018 -0.030 0.000 1.735 84 C CB -0.662 27.055 27.740 -0.038 0.000 2.031 84 C HN 0.440 nan 8.230 nan 0.000 0.474 85 K N 0.897 121.288 120.400 -0.016 0.000 2.020 85 K HA -0.179 4.139 4.320 -0.003 0.000 0.212 85 K C 1.809 178.411 176.600 0.004 0.000 1.050 85 K CA 1.894 58.175 56.287 -0.010 0.000 0.929 85 K CB -0.186 32.297 32.500 -0.027 0.000 0.714 85 K HN 0.429 nan 8.250 nan 0.000 0.443 86 N N 0.207 118.912 118.700 0.008 0.000 2.120 86 N HA -0.180 4.558 4.740 -0.003 0.000 0.188 86 N C 1.589 177.119 175.510 0.032 0.000 1.024 86 N CA 1.098 54.154 53.050 0.011 0.000 0.852 86 N CB -0.458 38.034 38.487 0.009 0.000 1.003 86 N HN 0.166 nan 8.380 nan 0.000 0.424 87 F N 1.962 121.846 119.950 -0.110 0.000 2.102 87 F HA -0.123 4.401 4.527 -0.005 0.000 0.298 87 F C 2.416 178.152 175.800 -0.106 0.000 1.105 87 F CA 1.455 59.377 58.000 -0.130 0.000 1.239 87 F CB -0.207 38.673 39.000 -0.200 0.000 0.991 87 F HN 0.085 nan 8.300 nan 0.000 0.474 88 E N -0.819 119.378 120.200 -0.005 0.000 2.150 88 E HA -0.198 4.150 4.350 -0.003 0.000 0.193 88 E C 1.886 178.411 176.600 -0.125 0.000 0.985 88 E CA 1.633 57.981 56.400 -0.086 0.000 0.814 88 E CB -0.101 29.591 29.700 -0.013 0.000 0.752 88 E HN 0.556 nan 8.360 nan 0.000 0.466 89 T N -3.619 110.879 114.554 -0.094 0.000 3.037 89 T HA 0.241 4.589 4.350 -0.003 0.000 0.251 89 T C 1.112 175.753 174.700 -0.098 0.000 1.079 89 T CA 0.293 62.345 62.100 -0.080 0.000 1.067 89 T CB 0.871 69.711 68.868 -0.048 0.000 0.948 89 T HN 0.135 nan 8.240 nan 0.000 0.496 90 G N 0.725 109.445 108.800 -0.135 0.000 3.110 90 G HA2 0.359 4.317 3.960 -0.003 0.000 0.207 90 G HA3 0.359 4.317 3.960 -0.003 0.000 0.207 90 G C 1.016 175.795 174.900 -0.202 0.000 1.841 90 G CA 0.314 45.335 45.100 -0.131 0.000 0.751 90 G HN 0.117 nan 8.290 nan 0.000 0.771 91 V N 1.492 121.278 119.914 -0.213 0.000 2.407 91 V HA 0.017 4.135 4.120 -0.003 0.000 0.248 91 V C 2.725 178.557 176.094 -0.437 0.000 1.055 91 V CA 3.014 65.181 62.300 -0.221 0.000 1.049 91 V CB -0.667 31.096 31.823 -0.100 0.000 0.662 91 V HN 0.577 nan 8.190 nan 0.000 0.455 92 G N -0.652 107.547 108.800 -1.001 0.000 2.402 92 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.216 92 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.216 92 G C 1.586 176.111 174.900 -0.625 0.000 1.162 92 G CA 0.974 45.110 45.100 -1.607 0.000 0.777 92 G HN 0.554 nan 8.290 nan 0.000 0.539 93 K N 0.289 120.430 120.400 -0.431 0.000 2.074 93 K HA -0.170 4.148 4.320 -0.003 0.000 0.209 93 K C 2.307 178.865 176.600 -0.069 0.000 1.048 93 K CA 1.711 57.891 56.287 -0.180 0.000 0.926 93 K CB -0.063 32.353 32.500 -0.139 0.000 0.713 93 K HN 0.204 nan 8.250 nan 0.000 0.444 94 E N 0.733 120.872 120.200 -0.102 0.000 2.072 94 E HA -0.125 4.223 4.350 -0.003 0.000 0.190 94 E C 2.210 178.814 176.600 0.006 0.000 0.982 94 E CA 0.807 57.185 56.400 -0.037 0.000 0.803 94 E CB -0.201 29.466 29.700 -0.055 0.000 0.755 94 E HN 0.371 nan 8.360 nan 0.000 0.453 95 L N 0.381 121.585 121.223 -0.032 0.000 2.043 95 L HA -0.248 4.090 4.340 -0.003 0.000 0.212 95 L C 2.642 179.587 176.870 0.124 0.000 1.075 95 L CA 1.552 56.420 54.840 0.047 0.000 0.752 95 L CB -0.530 41.557 42.059 0.047 0.000 0.891 95 L HN 0.200 nan 8.230 nan 0.000 0.432 96 H N -0.314 118.756 119.070 0.000 0.000 2.326 96 H HA -0.091 4.463 4.556 -0.004 0.000 0.301 96 H C 2.164 177.511 175.328 0.032 0.000 1.081 96 H CA 1.453 57.529 56.048 0.046 0.000 1.334 96 H CB 0.048 29.828 29.762 0.030 0.000 1.385 96 H HN 0.267 nan 8.280 nan 0.000 0.504 97 A N -0.273 122.585 122.820 0.064 0.000 1.892 97 A HA -0.290 4.028 4.320 -0.003 0.000 0.218 97 A C 2.236 179.808 177.584 -0.020 0.000 1.188 97 A CA 2.187 54.226 52.037 0.002 0.000 0.631 97 A CB -1.145 17.880 19.000 0.042 0.000 0.822 97 A HN 0.722 nan 8.150 nan 0.000 0.447 98 H N -1.091 117.952 119.070 -0.045 0.000 2.357 98 H HA -0.049 4.506 4.556 -0.003 0.000 0.301 98 H C 1.811 177.113 175.328 -0.043 0.000 1.082 98 H CA 1.653 57.683 56.048 -0.030 0.000 1.342 98 H CB -0.196 29.564 29.762 -0.002 0.000 1.389 98 H HN 0.326 nan 8.280 nan 0.000 0.511 99 L N -0.084 121.141 121.223 0.004 0.000 2.012 99 L HA -0.183 4.155 4.340 -0.003 0.000 0.210 99 L C 1.955 178.710 176.870 -0.191 0.000 1.073 99 L CA 1.454 56.256 54.840 -0.063 0.000 0.748 99 L CB -0.610 41.419 42.059 -0.050 0.000 0.891 99 L HN 0.341 nan 8.230 nan 0.000 0.431 100 L N -0.739 120.310 121.223 -0.289 0.000 2.083 100 L HA -0.152 4.186 4.340 -0.003 0.000 0.209 100 L C 2.689 179.446 176.870 -0.190 0.000 1.083 100 L CA 1.820 56.493 54.840 -0.279 0.000 0.752 100 L CB -1.788 40.078 42.059 -0.322 0.000 0.899 100 L HN 0.438 nan 8.230 nan 0.000 0.433 101 A N -0.730 121.975 122.820 -0.191 0.000 1.933 101 A HA -0.260 4.058 4.320 -0.003 0.000 0.218 101 A C 2.281 179.756 177.584 -0.181 0.000 1.175 101 A CA 1.691 53.622 52.037 -0.177 0.000 0.628 101 A CB -0.468 18.410 19.000 -0.203 0.000 0.814 101 A HN 0.521 nan 8.150 nan 0.000 0.444 102 Q N -0.608 119.056 119.800 -0.226 0.000 2.123 102 Q HA -0.218 4.120 4.340 -0.003 0.000 0.199 102 Q C 1.718 177.675 176.000 -0.071 0.000 0.966 102 Q CA 1.737 57.450 55.803 -0.151 0.000 0.845 102 Q CB -0.194 28.466 28.738 -0.130 0.000 0.907 102 Q HN 0.638 nan 8.270 nan 0.000 0.439 103 D N 0.173 120.525 120.400 -0.079 0.000 2.117 103 D HA -0.151 4.487 4.640 -0.003 0.000 0.197 103 D C 1.470 177.736 176.300 -0.057 0.000 0.987 103 D CA 1.329 55.295 54.000 -0.056 0.000 0.829 103 D CB 0.163 40.913 40.800 -0.082 0.000 0.961 103 D HN 0.164 nan 8.370 nan 0.000 0.460 104 K N -0.515 119.844 120.400 -0.069 0.000 2.283 104 K HA -0.061 4.257 4.320 -0.003 0.000 0.202 104 K C 2.035 178.621 176.600 -0.024 0.000 1.048 104 K CA 0.756 57.014 56.287 -0.050 0.000 0.948 104 K CB 0.024 32.489 32.500 -0.058 0.000 0.742 104 K HN 0.285 nan 8.250 nan 0.000 0.458 105 Q N 0.108 119.895 119.800 -0.022 0.000 2.444 105 Q HA 0.055 4.393 4.340 -0.003 0.000 0.206 105 Q C 0.017 176.051 176.000 0.057 0.000 0.948 105 Q CA 0.457 56.266 55.803 0.010 0.000 0.946 105 Q CB 0.410 29.147 28.738 -0.001 0.000 1.027 105 Q HN 0.184 nan 8.270 nan 0.000 0.513 106 N N -0.040 118.684 118.700 0.040 0.000 2.646 106 N HA 0.101 4.839 4.740 -0.003 0.000 0.296 106 N C -0.382 175.088 175.510 -0.067 0.000 1.886 106 N CA 0.033 53.111 53.050 0.047 0.000 0.855 106 N CB 0.771 39.252 38.487 -0.010 0.000 1.336 106 N HN 0.079 nan 8.380 nan 0.000 0.496 107 K N 0.031 120.450 120.400 0.031 0.000 2.439 107 K HA -0.074 4.244 4.320 -0.003 0.000 0.197 107 K C 1.536 178.111 176.600 -0.042 0.000 1.041 107 K CA 0.721 56.996 56.287 -0.020 0.000 0.970 107 K CB -0.002 32.501 32.500 0.005 0.000 0.773 107 K HN 0.450 nan 8.250 nan 0.000 0.479 108 H N -1.081 117.963 119.070 -0.043 0.000 2.551 108 H HA 0.094 4.648 4.556 -0.004 0.000 0.266 108 H C 0.713 175.949 175.328 -0.154 0.000 0.977 108 H CA 0.565 56.567 56.048 -0.076 0.000 1.163 108 H CB 0.230 29.980 29.762 -0.021 0.000 1.381 108 H HN -0.083 nan 8.280 nan 0.000 0.581 109 T N 0.089 114.324 114.554 -0.532 0.000 2.572 109 T HA 0.448 4.796 4.350 -0.003 0.000 0.274 109 T C -0.843 173.757 174.700 -0.167 0.000 0.949 109 T CA 0.029 61.942 62.100 -0.310 0.000 1.126 109 T CB 1.326 70.097 68.868 -0.160 0.000 1.478 109 T HN 0.462 nan 8.240 nan 0.000 0.492 110 S N -0.331 115.347 115.700 -0.037 0.000 2.638 110 S HA 0.443 4.911 4.470 -0.003 0.000 0.302 110 S C 0.721 175.289 174.600 -0.052 0.000 1.096 110 S CA -0.331 57.829 58.200 -0.067 0.000 0.953 110 S CB 0.915 64.037 63.200 -0.129 0.000 1.107 110 S HN 0.916 nan 8.310 nan 0.000 0.503 111 Y N 0.262 120.509 120.300 -0.090 0.000 2.421 111 Y HA 0.247 4.795 4.550 -0.004 0.000 0.292 111 Y C 1.434 177.311 175.900 -0.038 0.000 1.136 111 Y CA 0.769 58.833 58.100 -0.061 0.000 1.255 111 Y CB -0.233 38.184 38.460 -0.071 0.000 0.991 111 Y HN 0.532 nan 8.280 nan 0.000 0.552 112 I N -0.384 119.783 120.570 -0.672 0.000 4.070 112 I HA 0.094 4.262 4.170 -0.003 0.000 0.328 112 I C 2.300 178.257 176.117 -0.267 0.000 1.298 112 I CA 0.367 61.327 61.300 -0.568 0.000 1.173 112 I CB -0.338 37.105 38.000 -0.928 0.000 1.051 112 I HN 0.300 nan 8.210 nan 0.000 0.409 113 S N 0.396 115.989 115.700 -0.178 0.000 2.353 113 S HA -0.132 4.336 4.470 -0.003 0.000 0.222 113 S C 2.209 176.871 174.600 0.105 0.000 1.035 113 S CA 1.796 59.968 58.200 -0.046 0.000 1.025 113 S CB -0.929 62.318 63.200 0.077 0.000 0.902 113 S HN 0.559 nan 8.310 nan 0.000 0.440 114 G N 1.978 110.845 108.800 0.112 0.000 2.480 114 G HA2 -0.140 3.818 3.960 -0.003 0.000 0.216 114 G HA3 -0.140 3.818 3.960 -0.003 0.000 0.216 114 G C -0.657 174.242 174.900 -0.002 0.000 1.200 114 G CA 1.004 46.186 45.100 0.137 0.000 0.782 114 G HN 0.487 nan 8.290 nan 0.000 0.554 115 P HA -0.166 nan 4.420 nan 0.000 0.216 115 P C 1.588 178.889 177.300 0.002 0.000 1.153 115 P CA 1.135 63.929 63.100 -0.509 0.000 0.858 115 P CB -0.155 31.238 31.700 -0.512 0.000 0.789 116 W N -1.076 120.079 121.300 -0.242 0.000 2.355 116 W HA -0.182 4.475 4.660 -0.004 0.000 0.309 116 W C 1.820 178.251 176.519 -0.146 0.000 1.206 116 W CA 0.886 58.046 57.345 -0.308 0.000 1.284 116 W CB -0.685 28.531 29.460 -0.406 0.000 1.145 116 W HN -0.100 nan 8.180 nan 0.000 0.502 117 F N 1.379 121.402 119.950 0.121 0.000 2.126 117 F HA -0.259 4.266 4.527 -0.004 0.000 0.299 117 F C 2.095 177.918 175.800 0.038 0.000 1.096 117 F CA 1.990 60.050 58.000 0.101 0.000 1.255 117 F CB -1.204 37.861 39.000 0.108 0.000 0.997 117 F HN -0.195 nan 8.300 nan 0.000 0.479 118 D N -0.559 119.973 120.400 0.219 0.000 2.117 118 D HA -0.192 4.446 4.640 -0.003 0.000 0.197 118 D C 2.422 178.759 176.300 0.062 0.000 0.987 118 D CA 0.822 54.929 54.000 0.179 0.000 0.829 118 D CB -0.398 40.586 40.800 0.306 0.000 0.961 118 D HN 0.050 nan 8.370 nan 0.000 0.460 119 M N -0.283 119.274 119.600 -0.072 0.000 2.088 119 M HA -0.276 4.202 4.480 -0.003 0.000 0.256 119 M C 1.678 177.728 176.300 -0.417 0.000 1.071 119 M CA 1.724 56.845 55.300 -0.299 0.000 1.097 119 M CB -0.665 31.450 32.600 -0.810 0.000 1.315 119 M HN 0.101 nan 8.290 nan 0.000 0.406 120 Y N 0.176 120.216 120.300 -0.433 0.000 2.153 120 Y HA -0.113 4.436 4.550 -0.003 0.000 0.289 120 Y C 2.404 178.100 175.900 -0.339 0.000 1.127 120 Y CA 1.543 59.314 58.100 -0.548 0.000 1.131 120 Y CB -0.714 37.462 38.460 -0.473 0.000 0.995 120 Y HN 0.222 nan 8.280 nan 0.000 0.505 121 L N -0.710 120.535 121.223 0.037 0.000 2.240 121 L HA -0.108 4.230 4.340 -0.003 0.000 0.211 121 L C 2.294 179.184 176.870 0.033 0.000 1.106 121 L CA 1.589 56.459 54.840 0.050 0.000 0.793 121 L CB -0.746 41.376 42.059 0.105 0.000 0.927 121 L HN 0.328 nan 8.230 nan 0.000 0.446 122 T N -2.590 111.983 114.554 0.032 0.000 3.067 122 T HA 0.197 4.545 4.350 -0.003 0.000 0.261 122 T C 1.006 175.724 174.700 0.030 0.000 1.110 122 T CA 0.242 62.366 62.100 0.041 0.000 1.113 122 T CB -0.185 68.720 68.868 0.061 0.000 0.917 122 T HN 0.177 nan 8.240 nan 0.000 0.499 123 A N 1.854 124.676 122.820 0.004 0.000 2.520 123 A HA 0.390 4.708 4.320 -0.003 0.000 0.245 123 A C 1.372 179.004 177.584 0.079 0.000 1.072 123 A CA -0.490 51.579 52.037 0.053 0.000 0.761 123 A CB 0.255 19.293 19.000 0.063 0.000 1.004 123 A HN 0.295 nan 8.150 nan 0.000 0.499 124 R N 1.094 121.652 120.500 0.095 0.000 2.265 124 R HA 0.068 4.406 4.340 -0.003 0.000 0.194 124 R C -0.481 175.882 176.300 0.105 0.000 0.931 124 R CA 0.010 56.162 56.100 0.087 0.000 1.032 124 R CB -0.299 30.038 30.300 0.061 0.000 0.980 124 R HN 0.757 nan 8.270 nan 0.000 0.497 125 D N 1.166 121.643 120.400 0.128 0.000 2.362 125 D HA -0.044 4.594 4.640 -0.003 0.000 0.238 125 D C 0.158 176.546 176.300 0.147 0.000 1.212 125 D CA 0.277 54.344 54.000 0.111 0.000 0.902 125 D CB 0.649 41.503 40.800 0.089 0.000 1.180 125 D HN -0.142 nan 8.370 nan 0.000 0.445 126 S N 0.186 115.941 115.700 0.092 0.000 2.558 126 S HA -0.021 4.447 4.470 -0.003 0.000 0.288 126 S C 1.719 176.415 174.600 0.160 0.000 1.318 126 S CA -0.497 57.755 58.200 0.087 0.000 1.056 126 S CB 0.032 63.240 63.200 0.013 0.000 0.853 126 S HN 0.418 nan 8.310 nan 0.000 0.505 127 I N 3.049 123.718 120.570 0.165 0.000 2.676 127 I HA 0.124 4.292 4.170 -0.003 0.000 0.259 127 I C 0.322 176.518 176.117 0.131 0.000 1.194 127 I CA 0.153 61.606 61.300 0.254 0.000 1.473 127 I CB -0.400 37.726 38.000 0.210 0.000 1.096 127 I HN 0.262 nan 8.210 nan 0.000 0.443 128 V N 3.831 123.706 119.914 -0.065 0.000 2.572 128 V HA 0.063 4.181 4.120 -0.003 0.000 0.291 128 V C 1.198 177.265 176.094 -0.046 0.000 1.039 128 V CA 0.065 62.267 62.300 -0.163 0.000 1.055 128 V CB 0.780 32.340 31.823 -0.439 0.000 0.969 128 V HN 0.637 nan 8.190 nan 0.000 0.482 129 L N 1.457 122.691 121.223 0.019 0.000 3.153 129 L HA -0.404 3.934 4.340 -0.003 0.000 0.369 129 L C 1.887 178.741 176.870 -0.026 0.000 3.110 129 L CA 2.073 56.934 54.840 0.035 0.000 2.423 129 L CB -1.451 40.643 42.059 0.059 0.000 2.474 129 L HN 0.674 nan 8.230 nan 0.000 0.797 130 N N -0.653 117.984 118.700 -0.105 0.000 2.149 130 N HA -0.107 4.631 4.740 -0.003 0.000 0.188 130 N C 1.318 176.430 175.510 -0.663 0.000 1.019 130 N CA 2.253 55.059 53.050 -0.408 0.000 0.857 130 N CB -0.095 38.105 38.487 -0.477 0.000 0.997 130 N HN 0.442 nan 8.380 nan 0.000 0.426 131 F N -1.026 118.930 119.950 0.010 0.000 2.421 131 F HA 0.280 4.804 4.527 -0.004 0.000 0.270 131 F C 0.059 175.836 175.800 -0.039 0.000 0.894 131 F CA -0.650 57.365 58.000 0.026 0.000 1.128 131 F CB -0.392 38.657 39.000 0.082 0.000 1.011 131 F HN -0.287 nan 8.300 nan 0.000 0.788 132 N N 3.820 122.572 118.700 0.086 0.000 2.434 132 N HA 0.141 4.879 4.740 -0.003 0.000 0.268 132 N C -2.559 172.735 175.510 -0.361 0.000 1.256 132 N CA -0.751 52.158 53.050 -0.236 0.000 0.914 132 N CB 0.061 38.472 38.487 -0.126 0.000 1.088 132 N HN 0.062 nan 8.380 nan 0.000 0.478 133 P HA 0.524 nan 4.420 nan 0.000 0.292 133 P C -1.200 175.890 177.300 -0.350 0.000 1.304 133 P CA -0.721 62.119 63.100 -0.433 0.000 0.848 133 P CB 0.984 32.388 31.700 -0.493 0.000 1.260 134 F N -1.363 118.496 119.950 -0.152 0.000 2.613 134 F HA 0.797 5.322 4.527 -0.004 0.000 0.314 134 F C -0.925 174.870 175.800 -0.009 0.000 1.075 134 F CA -1.504 56.490 58.000 -0.010 0.000 0.945 134 F CB 1.685 40.742 39.000 0.095 0.000 1.310 134 F HN 0.186 nan 8.300 nan 0.000 0.467 135 M N 2.450 122.097 119.600 0.079 0.000 2.326 135 M HA 0.907 5.385 4.480 -0.003 0.000 0.306 135 M C -1.620 174.740 176.300 0.101 0.000 1.054 135 M CA -0.944 54.243 55.300 -0.189 0.000 0.922 135 M CB 1.985 34.178 32.600 -0.679 0.000 1.632 135 M HN 0.914 nan 8.290 nan 0.000 0.436 136 A N 2.976 125.933 122.820 0.229 0.000 2.312 136 A HA 0.844 5.162 4.320 -0.003 0.000 0.326 136 A C -1.070 176.746 177.584 0.387 0.000 1.172 136 A CA -0.567 51.681 52.037 0.352 0.000 0.821 136 A CB 0.564 19.793 19.000 0.380 0.000 1.166 136 A HN 0.777 nan 8.150 nan 0.000 0.493 137 F N 1.156 121.374 119.950 0.447 0.000 2.418 137 F HA 0.176 4.701 4.527 -0.003 0.000 0.341 137 F C 1.121 177.013 175.800 0.155 0.000 1.120 137 F CA 0.389 58.532 58.000 0.238 0.000 1.232 137 F CB 0.674 39.711 39.000 0.060 0.000 1.175 137 F HN 0.671 nan 8.300 nan 0.000 0.569 138 N N 3.069 121.900 118.700 0.219 0.000 2.381 138 N HA 0.111 4.848 4.740 -0.003 0.000 0.241 138 N C -2.388 173.343 175.510 0.368 0.000 1.279 138 N CA -0.944 52.233 53.050 0.212 0.000 0.896 138 N CB 0.137 38.673 38.487 0.082 0.000 1.118 138 N HN 0.280 nan 8.380 nan 0.000 0.438 139 P HA -0.031 nan 4.420 nan 0.000 0.272 139 P C -0.844 176.600 177.300 0.239 0.000 1.240 139 P CA -0.141 63.094 63.100 0.225 0.000 0.791 139 P CB 0.487 32.279 31.700 0.153 0.000 0.978 140 D N 1.037 121.505 120.400 0.113 0.000 2.458 140 D HA 0.013 4.651 4.640 -0.003 0.000 0.243 140 D C -1.433 174.901 176.300 0.056 0.000 1.146 140 D CA -1.385 52.622 54.000 0.012 0.000 0.877 140 D CB 0.530 41.317 40.800 -0.021 0.000 1.176 140 D HN 0.103 nan 8.370 nan 0.000 0.461 141 P HA -0.048 nan 4.420 nan 0.000 0.225 141 P C -0.296 177.021 177.300 0.029 0.000 1.148 141 P CA 0.943 64.071 63.100 0.047 0.000 0.779 141 P CB 0.227 31.948 31.700 0.035 0.000 0.780 142 K N -0.192 120.213 120.400 0.010 0.000 2.267 142 K HA 0.246 4.564 4.320 -0.003 0.000 0.282 142 K C 1.064 177.753 176.600 0.149 0.000 1.078 142 K CA -0.190 56.139 56.287 0.070 0.000 0.903 142 K CB 0.727 33.244 32.500 0.028 0.000 1.111 142 K HN -0.101 nan 8.250 nan 0.000 0.475 143 S N 2.661 118.427 115.700 0.110 0.000 2.368 143 S HA -0.216 4.252 4.470 -0.003 0.000 0.226 143 S C 1.317 175.971 174.600 0.089 0.000 1.044 143 S CA 1.525 59.777 58.200 0.087 0.000 1.062 143 S CB -0.094 63.141 63.200 0.058 0.000 0.931 143 S HN 0.637 nan 8.310 nan 0.000 0.440 144 E N -0.321 119.928 120.200 0.083 0.000 2.338 144 E HA -0.092 4.256 4.350 -0.003 0.000 0.197 144 E C 1.195 177.752 176.600 -0.072 0.000 1.007 144 E CA 0.592 56.986 56.400 -0.009 0.000 0.849 144 E CB -0.188 29.472 29.700 -0.066 0.000 0.774 144 E HN 0.613 nan 8.360 nan 0.000 0.506 145 Y N 0.864 121.151 120.300 -0.021 0.000 2.616 145 Y HA -0.024 4.523 4.550 -0.004 0.000 0.296 145 Y C 1.571 177.451 175.900 -0.033 0.000 1.154 145 Y CA 0.526 58.606 58.100 -0.035 0.000 1.325 145 Y CB 0.071 38.500 38.460 -0.052 0.000 1.007 145 Y HN 0.067 nan 8.280 nan 0.000 0.542 146 N N 0.309 119.063 118.700 0.090 0.000 2.336 146 N HA -0.053 4.685 4.740 -0.003 0.000 0.189 146 N C -0.175 175.347 175.510 0.021 0.000 1.113 146 N CA 0.190 53.274 53.050 0.055 0.000 0.858 146 N CB -0.105 38.421 38.487 0.065 0.000 0.970 146 N HN 0.375 nan 8.380 nan 0.000 0.471 147 D N 1.460 121.855 120.400 -0.008 0.000 2.533 147 D HA -0.119 4.519 4.640 -0.003 0.000 0.236 147 D C 1.367 177.655 176.300 -0.020 0.000 1.137 147 D CA 0.346 54.330 54.000 -0.027 0.000 0.867 147 D CB 0.943 41.705 40.800 -0.065 0.000 1.170 147 D HN 0.078 nan 8.370 nan 0.000 0.474 148 Q N 2.659 122.449 119.800 -0.016 0.000 2.061 148 Q HA -0.200 4.138 4.340 -0.003 0.000 0.204 148 Q C 1.808 177.801 176.000 -0.011 0.000 0.984 148 Q CA 1.224 57.019 55.803 -0.013 0.000 0.846 148 Q CB -0.128 28.597 28.738 -0.022 0.000 0.902 148 Q HN 0.714 nan 8.270 nan 0.000 0.421 149 L N 0.402 121.613 121.223 -0.021 0.000 2.017 149 L HA -0.148 4.190 4.340 -0.003 0.000 0.208 149 L C 2.123 178.982 176.870 -0.017 0.000 1.073 149 L CA 2.339 57.167 54.840 -0.019 0.000 0.745 149 L CB -0.959 41.080 42.059 -0.033 0.000 0.894 149 L HN 0.203 nan 8.230 nan 0.000 0.432 150 T N -0.498 114.033 114.554 -0.037 0.000 2.674 150 T HA -0.216 4.132 4.350 -0.003 0.000 0.265 150 T C 2.061 176.759 174.700 -0.003 0.000 1.039 150 T CA 1.786 63.858 62.100 -0.045 0.000 1.150 150 T CB -0.281 68.520 68.868 -0.113 0.000 0.864 150 T HN 0.317 nan 8.240 nan 0.000 0.427 151 R N 0.580 121.081 120.500 0.001 0.000 2.090 151 R HA 0.065 4.403 4.340 -0.003 0.000 0.228 151 R C 2.667 178.970 176.300 0.006 0.000 1.110 151 R CA 1.070 57.172 56.100 0.003 0.000 0.973 151 R CB -0.378 29.920 30.300 -0.003 0.000 0.869 151 R HN 0.379 nan 8.270 nan 0.000 0.440 152 A N -0.082 122.753 122.820 0.026 0.000 1.902 152 A HA -0.150 4.168 4.320 -0.003 0.000 0.217 152 A C 2.109 179.748 177.584 0.092 0.000 1.181 152 A CA 2.048 54.124 52.037 0.065 0.000 0.623 152 A CB -0.836 18.205 19.000 0.068 0.000 0.818 152 A HN 0.381 nan 8.150 nan 0.000 0.443 153 T N 0.647 115.242 114.554 0.068 0.000 2.708 153 T HA -0.134 4.214 4.350 -0.003 0.000 0.266 153 T C 1.876 176.619 174.700 0.072 0.000 1.037 153 T CA 1.531 63.677 62.100 0.077 0.000 1.146 153 T CB -0.392 68.499 68.868 0.038 0.000 0.865 153 T HN 0.486 nan 8.240 nan 0.000 0.435 154 N N 1.136 119.860 118.700 0.041 0.000 2.142 154 N HA 0.070 4.807 4.740 -0.003 0.000 0.186 154 N C 1.928 177.434 175.510 -0.007 0.000 1.023 154 N CA 0.780 53.841 53.050 0.019 0.000 0.852 154 N CB -0.517 37.979 38.487 0.016 0.000 0.998 154 N HN 0.325 nan 8.380 nan 0.000 0.424 155 L N 0.543 121.747 121.223 -0.031 0.000 2.046 155 L HA -0.134 4.204 4.340 -0.003 0.000 0.208 155 L C 2.215 179.142 176.870 0.096 0.000 1.077 155 L CA 1.086 55.888 54.840 -0.063 0.000 0.747 155 L CB -0.810 41.171 42.059 -0.130 0.000 0.896 155 L HN 0.137 nan 8.230 nan 0.000 0.432 156 T N -0.522 114.151 114.554 0.199 0.000 2.674 156 T HA -0.172 4.176 4.350 -0.003 0.000 0.265 156 T C 2.018 176.889 174.700 0.285 0.000 1.039 156 T CA 1.509 63.825 62.100 0.360 0.000 1.150 156 T CB -0.285 68.777 68.868 0.324 0.000 0.864 156 T HN 0.046 nan 8.240 nan 0.000 0.427 157 V N 1.509 121.528 119.914 0.174 0.000 2.287 157 V HA -0.198 3.920 4.120 -0.003 0.000 0.248 157 V C 2.733 178.901 176.094 0.124 0.000 1.053 157 V CA 1.947 64.324 62.300 0.128 0.000 1.027 157 V CB -0.846 31.023 31.823 0.077 0.000 0.646 157 V HN 0.442 nan 8.190 nan 0.000 0.447 158 S N -0.018 115.739 115.700 0.095 0.000 2.368 158 S HA -0.185 4.283 4.470 -0.003 0.000 0.225 158 S C 2.216 176.926 174.600 0.183 0.000 1.030 158 S CA 1.423 59.674 58.200 0.085 0.000 0.999 158 S CB -0.512 62.679 63.200 -0.015 0.000 0.844 158 S HN 0.669 nan 8.310 nan 0.000 0.459 159 A N 0.972 123.934 122.820 0.236 0.000 1.902 159 A HA -0.059 4.259 4.320 -0.003 0.000 0.217 159 A C 2.309 180.170 177.584 0.462 0.000 1.181 159 A CA 1.557 53.869 52.037 0.457 0.000 0.623 159 A CB -0.791 18.476 19.000 0.446 0.000 0.818 159 A HN 0.364 nan 8.150 nan 0.000 0.443 160 V N -0.343 119.762 119.914 0.318 0.000 2.453 160 V HA -0.214 3.904 4.120 -0.003 0.000 0.247 160 V C 2.575 178.718 176.094 0.083 0.000 1.048 160 V CA 2.045 64.431 62.300 0.144 0.000 1.049 160 V CB -0.804 31.092 31.823 0.122 0.000 0.672 160 V HN 0.512 nan 8.190 nan 0.000 0.457 161 R N -0.744 119.828 120.500 0.120 0.000 2.091 161 R HA -0.178 4.160 4.340 -0.003 0.000 0.238 161 R C 2.216 178.617 176.300 0.167 0.000 1.136 161 R CA 2.065 58.215 56.100 0.082 0.000 0.959 161 R CB -0.551 29.791 30.300 0.070 0.000 0.856 161 R HN 0.520 nan 8.270 nan 0.000 0.437 162 F N 1.413 121.450 119.950 0.146 0.000 2.069 162 F HA -0.257 4.268 4.527 -0.003 0.000 0.298 162 F C 2.153 178.082 175.800 0.215 0.000 1.113 162 F CA 1.562 59.717 58.000 0.258 0.000 1.214 162 F CB -0.278 39.008 39.000 0.476 0.000 0.978 162 F HN -0.010 nan 8.300 nan 0.000 0.474 163 L N 0.540 121.906 121.223 0.239 0.000 2.013 163 L HA -0.318 4.020 4.340 -0.003 0.000 0.212 163 L C 2.341 179.213 176.870 0.002 0.000 1.073 163 L CA 1.996 56.709 54.840 -0.211 0.000 0.753 163 L CB -0.517 41.016 42.059 -0.875 0.000 0.890 163 L HN 0.164 nan 8.230 nan 0.000 0.432 164 K N -1.008 119.411 120.400 0.031 0.000 2.057 164 K HA -0.121 4.196 4.320 -0.003 0.000 0.206 164 K C 1.898 178.643 176.600 0.242 0.000 1.050 164 K CA 1.876 58.240 56.287 0.129 0.000 0.935 164 K CB -0.264 32.276 32.500 0.066 0.000 0.715 164 K HN 0.414 nan 8.250 nan 0.000 0.439 165 T N 2.076 116.744 114.554 0.190 0.000 2.746 165 T HA -0.138 4.210 4.350 -0.003 0.000 0.267 165 T C 1.735 176.374 174.700 -0.102 0.000 1.039 165 T CA 1.017 63.147 62.100 0.049 0.000 1.142 165 T CB -0.204 68.626 68.868 -0.064 0.000 0.866 165 T HN 0.086 nan 8.240 nan 0.000 0.444 166 L N 1.228 122.390 121.223 -0.103 0.000 2.017 166 L HA -0.085 4.253 4.340 -0.003 0.000 0.208 166 L C 2.418 179.304 176.870 0.028 0.000 1.073 166 L CA 1.803 56.622 54.840 -0.036 0.000 0.745 166 L CB -0.762 41.389 42.059 0.155 0.000 0.894 166 L HN 0.218 nan 8.230 nan 0.000 0.432 167 Q N -0.813 119.028 119.800 0.067 0.000 2.167 167 Q HA -0.087 4.251 4.340 -0.003 0.000 0.202 167 Q C 2.066 178.071 176.000 0.009 0.000 0.970 167 Q CA 1.329 57.172 55.803 0.065 0.000 0.855 167 Q CB -0.278 28.510 28.738 0.085 0.000 0.911 167 Q HN 0.697 nan 8.270 nan 0.000 0.438 168 A N -0.105 122.690 122.820 -0.041 0.000 2.167 168 A HA 0.203 4.521 4.320 -0.003 0.000 0.214 168 A C 1.567 179.054 177.584 -0.161 0.000 1.151 168 A CA 0.846 52.795 52.037 -0.147 0.000 0.735 168 A CB -0.374 18.388 19.000 -0.396 0.000 0.802 168 A HN 0.459 nan 8.150 nan 0.000 0.467 169 G N -1.273 107.455 108.800 -0.120 0.000 2.153 169 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.252 169 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.252 169 G C 0.589 175.396 174.900 -0.156 0.000 0.994 169 G CA 0.555 45.586 45.100 -0.116 0.000 0.698 169 G HN 0.499 nan 8.290 nan 0.000 0.521 170 L N -0.874 120.224 121.223 -0.207 0.000 2.585 170 L HA 0.402 4.740 4.340 -0.003 0.000 0.226 170 L C 1.304 178.066 176.870 -0.180 0.000 1.113 170 L CA -0.370 54.330 54.840 -0.232 0.000 0.876 170 L CB 0.194 42.017 42.059 -0.393 0.000 1.072 170 L HN 0.294 nan 8.230 nan 0.000 0.468 171 L N 1.128 122.250 121.223 -0.169 0.000 2.367 171 L HA 0.128 4.466 4.340 -0.003 0.000 0.275 171 L C 0.480 177.306 176.870 -0.074 0.000 1.129 171 L CA 0.135 54.885 54.840 -0.149 0.000 0.839 171 L CB 0.439 42.363 42.059 -0.225 0.000 1.133 171 L HN 0.045 nan 8.230 nan 0.000 0.453 172 E N 6.427 126.618 120.200 -0.015 0.000 2.414 172 E HA 0.104 4.452 4.350 -0.003 0.000 0.263 172 E C -2.122 174.515 176.600 0.062 0.000 1.000 172 E CA -1.545 54.878 56.400 0.038 0.000 0.914 172 E CB 0.070 29.819 29.700 0.081 0.000 0.948 172 E HN 0.495 nan 8.360 nan 0.000 0.444 173 P HA -0.099 nan 4.420 nan 0.000 0.266 173 P C -0.485 176.912 177.300 0.162 0.000 1.193 173 P CA 0.274 63.468 63.100 0.157 0.000 0.770 173 P CB 0.452 32.361 31.700 0.347 0.000 0.836 174 E N 2.302 122.579 120.200 0.129 0.000 2.217 174 E HA 0.285 4.633 4.350 -0.003 0.000 0.279 174 E C -1.162 175.503 176.600 0.108 0.000 1.068 174 E CA 0.090 56.574 56.400 0.141 0.000 0.882 174 E CB -0.114 29.678 29.700 0.153 0.000 1.039 174 E HN 0.057 nan 8.360 nan 0.000 0.418 175 V N 6.011 125.971 119.914 0.077 0.000 2.668 175 V HA 0.293 4.411 4.120 -0.003 0.000 0.304 175 V C -0.911 175.121 176.094 -0.104 0.000 1.071 175 V CA -0.965 61.273 62.300 -0.104 0.000 0.894 175 V CB 1.347 32.992 31.823 -0.297 0.000 1.008 175 V HN 0.643 nan 8.190 nan 0.000 0.425 176 F N 4.703 124.540 119.950 -0.189 0.000 2.424 176 F HA 0.606 5.131 4.527 -0.003 0.000 0.356 176 F C 0.151 175.829 175.800 -0.203 0.000 1.110 176 F CA 0.041 57.983 58.000 -0.096 0.000 1.161 176 F CB 0.434 39.434 39.000 0.001 0.000 1.115 176 F HN 0.599 nan 8.300 nan 0.000 0.507 177 H N 6.651 125.275 119.070 -0.744 0.000 2.488 177 H HA 0.235 4.789 4.556 -0.003 0.000 0.322 177 H C 0.748 175.562 175.328 -0.856 0.000 1.078 177 H CA -0.702 54.968 56.048 -0.630 0.000 1.260 177 H CB 1.639 31.160 29.762 -0.401 0.000 1.425 177 H HN 0.740 nan 8.280 nan 0.000 0.471 178 L N 2.224 123.223 121.223 -0.375 0.000 2.042 178 L HA -0.105 4.233 4.340 -0.003 0.000 0.210 178 L C 0.190 176.963 176.870 -0.162 0.000 1.076 178 L CA 1.496 56.225 54.840 -0.185 0.000 0.749 178 L CB -0.154 41.924 42.059 0.032 0.000 0.893 178 L HN 0.781 nan 8.230 nan 0.000 0.432 179 N N -1.767 116.842 118.700 -0.151 0.000 2.648 179 N HA 0.260 4.998 4.740 -0.003 0.000 0.261 179 N C -2.364 173.045 175.510 -0.167 0.000 1.138 179 N CA -1.945 51.023 53.050 -0.136 0.000 0.804 179 N CB 0.751 39.176 38.487 -0.103 0.000 1.237 179 N HN -0.019 nan 8.380 nan 0.000 0.532 180 P HA -0.231 nan 4.420 nan 0.000 0.217 180 P C 1.440 178.581 177.300 -0.265 0.000 1.148 180 P CA 1.192 64.084 63.100 -0.348 0.000 0.828 180 P CB 0.367 31.909 31.700 -0.263 0.000 0.783 181 S N -0.027 115.574 115.700 -0.164 0.000 2.372 181 S HA -0.235 4.233 4.470 -0.003 0.000 0.227 181 S C 2.104 176.634 174.600 -0.116 0.000 1.044 181 S CA 1.976 60.107 58.200 -0.116 0.000 1.050 181 S CB -0.625 62.525 63.200 -0.083 0.000 0.901 181 S HN 0.189 nan 8.310 nan 0.000 0.447 182 K N -0.387 119.933 120.400 -0.134 0.000 2.202 182 K HA 0.072 4.390 4.320 -0.003 0.000 0.201 182 K C 1.923 178.431 176.600 -0.154 0.000 1.051 182 K CA 1.240 57.454 56.287 -0.121 0.000 0.977 182 K CB -0.095 32.334 32.500 -0.119 0.000 0.792 182 K HN 0.556 nan 8.250 nan 0.000 0.469 183 S N -0.880 114.680 115.700 -0.234 0.000 2.520 183 S HA 0.027 4.495 4.470 -0.003 0.000 0.219 183 S C 0.545 174.959 174.600 -0.309 0.000 1.028 183 S CA -0.218 57.784 58.200 -0.329 0.000 0.921 183 S CB 0.276 63.268 63.200 -0.346 0.000 0.844 183 S HN 0.167 nan 8.310 nan 0.000 0.495 184 D N 3.430 123.520 120.400 -0.516 0.000 3.057 184 D HA 0.273 4.911 4.640 -0.003 0.000 0.246 184 D C -0.088 176.115 176.300 -0.162 0.000 1.238 184 D CA 0.113 53.808 54.000 -0.508 0.000 0.949 184 D CB -0.183 40.136 40.800 -0.801 0.000 1.086 184 D HN 0.537 nan 8.370 nan 0.000 0.487 185 T N -2.924 111.621 114.554 -0.015 0.000 2.916 185 T HA 0.307 4.655 4.350 -0.003 0.000 0.292 185 T C 0.863 175.619 174.700 0.093 0.000 1.055 185 T CA -0.839 61.279 62.100 0.029 0.000 1.009 185 T CB 1.747 70.634 68.868 0.031 0.000 1.118 185 T HN -0.258 nan 8.240 nan 0.000 0.497 186 D N 0.698 121.132 120.400 0.057 0.000 2.178 186 D HA 0.012 4.650 4.640 -0.003 0.000 0.202 186 D C 2.249 178.585 176.300 0.059 0.000 0.974 186 D CA 1.411 55.442 54.000 0.051 0.000 0.841 186 D CB -0.430 40.387 40.800 0.028 0.000 0.953 186 D HN 0.736 nan 8.370 nan 0.000 0.478 187 A N 0.319 123.183 122.820 0.073 0.000 1.898 187 A HA -0.163 4.155 4.320 -0.003 0.000 0.216 187 A C 2.062 179.709 177.584 0.105 0.000 1.181 187 A CA 0.848 52.929 52.037 0.074 0.000 0.620 187 A CB -0.859 18.182 19.000 0.069 0.000 0.819 187 A HN 0.236 nan 8.150 nan 0.000 0.442 188 F N 0.798 120.758 119.950 0.017 0.000 2.084 188 F HA -0.117 4.408 4.527 -0.004 0.000 0.296 188 F C 2.130 177.963 175.800 0.054 0.000 1.111 188 F CA 2.120 60.140 58.000 0.034 0.000 1.224 188 F CB -0.323 38.695 39.000 0.030 0.000 0.991 188 F HN 0.119 nan 8.300 nan 0.000 0.471 189 K N 0.095 120.495 120.400 -0.001 0.000 2.044 189 K HA -0.212 4.106 4.320 -0.003 0.000 0.210 189 K C 2.108 178.609 176.600 -0.166 0.000 1.049 189 K CA 2.004 58.230 56.287 -0.101 0.000 0.927 189 K CB -0.292 32.222 32.500 0.024 0.000 0.713 189 K HN 0.261 nan 8.250 nan 0.000 0.443 190 R N 0.629 121.082 120.500 -0.077 0.000 2.117 190 R HA -0.143 4.194 4.340 -0.003 0.000 0.243 190 R C 2.283 178.611 176.300 0.047 0.000 1.143 190 R CA 1.345 57.433 56.100 -0.020 0.000 0.968 190 R CB -0.455 29.869 30.300 0.040 0.000 0.863 190 R HN 0.197 nan 8.270 nan 0.000 0.444 191 L N -0.422 120.775 121.223 -0.043 0.000 2.084 191 L HA -0.080 4.258 4.340 -0.003 0.000 0.202 191 L C 2.331 179.167 176.870 -0.057 0.000 1.074 191 L CA 0.446 55.288 54.840 0.005 0.000 0.757 191 L CB -0.375 41.642 42.059 -0.070 0.000 0.918 191 L HN 0.066 nan 8.230 nan 0.000 0.444 192 I N 0.957 121.311 120.570 -0.359 0.000 2.335 192 I HA -0.288 3.880 4.170 -0.003 0.000 0.251 192 I C 2.784 178.818 176.117 -0.137 0.000 1.129 192 I CA 1.415 62.541 61.300 -0.289 0.000 1.402 192 I CB -0.342 37.327 38.000 -0.553 0.000 1.069 192 I HN 0.242 nan 8.210 nan 0.000 0.424 193 R N -0.739 119.568 120.500 -0.321 0.000 2.200 193 R HA -0.173 4.165 4.340 -0.003 0.000 0.234 193 R C 1.671 177.689 176.300 -0.469 0.000 1.127 193 R CA 1.777 57.531 56.100 -0.577 0.000 0.989 193 R CB -0.995 28.928 30.300 -0.629 0.000 0.869 193 R HN 0.271 nan 8.270 nan 0.000 0.459 194 F N 0.954 120.844 119.950 -0.099 0.000 2.754 194 F HA 0.214 4.739 4.527 -0.003 0.000 0.297 194 F C 0.558 176.375 175.800 0.027 0.000 1.122 194 F CA -0.296 57.682 58.000 -0.036 0.000 1.400 194 F CB 0.485 39.458 39.000 -0.045 0.000 1.117 194 F HN -0.227 nan 8.300 nan 0.000 0.587 195 V N 4.102 124.150 119.914 0.224 0.000 2.508 195 V HA 0.119 4.237 4.120 -0.003 0.000 0.281 195 V C -1.781 174.419 176.094 0.176 0.000 1.041 195 V CA -1.785 60.625 62.300 0.184 0.000 1.016 195 V CB 0.241 32.161 31.823 0.162 0.000 0.984 195 V HN -0.110 nan 8.190 nan 0.000 0.478 196 P HA 0.171 nan 4.420 nan 0.000 0.269 196 P C -2.323 174.931 177.300 -0.077 0.000 1.215 196 P CA -1.671 61.464 63.100 0.059 0.000 0.780 196 P CB 0.215 31.950 31.700 0.057 0.000 0.898 197 P HA -0.164 nan 4.420 nan 0.000 0.221 197 P C 1.591 178.854 177.300 -0.063 0.000 1.145 197 P CA 1.686 64.630 63.100 -0.259 0.000 0.795 197 P CB -0.355 31.251 31.700 -0.157 0.000 0.775 198 S N -1.785 113.920 115.700 0.010 0.000 2.481 198 S HA -0.022 4.446 4.470 -0.003 0.000 0.231 198 S C 1.452 176.164 174.600 0.186 0.000 0.996 198 S CA 0.881 59.128 58.200 0.079 0.000 0.942 198 S CB -0.962 62.276 63.200 0.064 0.000 0.768 198 S HN 0.144 nan 8.310 nan 0.000 0.520 199 L N 1.032 122.371 121.223 0.192 0.000 3.039 199 L HA 0.233 4.570 4.340 -0.003 0.000 0.269 199 L C 2.260 179.365 176.870 0.391 0.000 1.169 199 L CA 0.525 55.580 54.840 0.358 0.000 0.986 199 L CB 0.122 42.306 42.059 0.207 0.000 1.377 199 L HN 0.368 nan 8.230 nan 0.000 0.575 200 S N -0.181 115.640 115.700 0.203 0.000 2.368 200 S HA -0.255 4.213 4.470 -0.003 0.000 0.225 200 S C 1.634 176.500 174.600 0.443 0.000 1.030 200 S CA 0.947 59.269 58.200 0.204 0.000 0.999 200 S CB -0.773 62.275 63.200 -0.253 0.000 0.844 200 S HN 0.605 nan 8.310 nan 0.000 0.459 201 W N 1.893 123.319 121.300 0.210 0.000 2.325 201 W HA -0.177 4.481 4.660 -0.003 0.000 0.299 201 W C 1.671 178.147 176.519 -0.070 0.000 1.215 201 W CA 1.442 58.788 57.345 0.002 0.000 1.244 201 W CB -0.524 28.791 29.460 -0.242 0.000 1.140 201 W HN 0.320 nan 8.180 nan 0.000 0.523 202 Y N 0.049 120.502 120.300 0.255 0.000 2.224 202 Y HA -0.057 4.491 4.550 -0.004 0.000 0.289 202 Y C 2.726 178.628 175.900 0.004 0.000 1.146 202 Y CA 1.663 59.824 58.100 0.102 0.000 1.182 202 Y CB -1.323 37.279 38.460 0.237 0.000 0.983 202 Y HN 0.028 nan 8.280 nan 0.000 0.524 203 G N -0.233 108.712 108.800 0.241 0.000 2.446 203 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.217 203 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.217 203 G C 1.933 176.953 174.900 0.199 0.000 1.168 203 G CA 1.122 46.367 45.100 0.242 0.000 0.771 203 G HN 0.476 nan 8.290 nan 0.000 0.551 204 A N 0.095 122.963 122.820 0.080 0.000 1.858 204 A HA -0.050 4.268 4.320 -0.003 0.000 0.216 204 A C 2.240 179.455 177.584 -0.615 0.000 1.190 204 A CA 1.779 53.651 52.037 -0.273 0.000 0.617 204 A CB -0.841 17.834 19.000 -0.543 0.000 0.827 204 A HN 0.497 nan 8.150 nan 0.000 0.443 205 Y N 0.680 120.403 120.300 -0.962 0.000 2.151 205 Y HA -0.185 4.363 4.550 -0.003 0.000 0.284 205 Y C 1.827 177.396 175.900 -0.551 0.000 1.166 205 Y CA 1.870 59.346 58.100 -1.040 0.000 1.163 205 Y CB -0.367 37.238 38.460 -1.425 0.000 0.974 205 Y HN 0.211 nan 8.280 nan 0.000 0.511 206 L N -0.012 120.953 121.223 -0.429 0.000 2.362 206 L HA -0.100 4.238 4.340 -0.003 0.000 0.219 206 L C 1.684 178.358 176.870 -0.326 0.000 1.134 206 L CA 0.991 55.635 54.840 -0.327 0.000 0.807 206 L CB -0.408 41.612 42.059 -0.066 0.000 0.927 206 L HN 0.334 nan 8.230 nan 0.000 0.447 207 V N -3.815 115.868 119.914 -0.384 0.000 3.177 207 V HA 0.277 4.395 4.120 -0.003 0.000 0.342 207 V C 0.259 176.078 176.094 -0.458 0.000 1.379 207 V CA -0.286 61.782 62.300 -0.387 0.000 1.191 207 V CB -0.984 30.570 31.823 -0.448 0.000 1.167 207 V HN 0.598 nan 8.190 nan 0.000 0.471 208 N N 0.108 118.469 118.700 -0.565 0.000 2.754 208 N HA -0.137 4.601 4.740 -0.003 0.000 0.248 208 N C 0.074 175.202 175.510 -0.636 0.000 1.093 208 N CA 0.728 53.458 53.050 -0.533 0.000 0.699 208 N CB -1.259 37.082 38.487 -0.245 0.000 1.016 208 N HN 1.035 nan 8.380 nan 0.000 0.552 209 A N 0.217 122.493 122.820 -0.907 0.000 2.350 209 A HA 0.735 5.053 4.320 -0.003 0.000 0.324 209 A C -1.098 175.836 177.584 -1.083 0.000 1.118 209 A CA -0.441 51.085 52.037 -0.850 0.000 0.783 209 A CB 0.911 19.458 19.000 -0.755 0.000 1.236 209 A HN 0.270 nan 8.150 nan 0.000 0.457 210 Y N 1.945 122.060 120.300 -0.307 0.000 2.526 210 Y HA 0.367 4.915 4.550 -0.003 0.000 0.328 210 Y C -2.495 173.305 175.900 -0.167 0.000 0.995 210 Y CA -2.381 55.632 58.100 -0.145 0.000 1.304 210 Y CB 1.156 39.653 38.460 0.061 0.000 1.096 210 Y HN 0.472 nan 8.280 nan 0.000 0.499 211 P HA 0.036 nan 4.420 nan 0.000 0.267 211 P C -0.459 176.874 177.300 0.054 0.000 1.200 211 P CA 0.342 63.343 63.100 -0.166 0.000 0.772 211 P CB 0.821 32.299 31.700 -0.371 0.000 0.855 212 L N 1.476 122.743 121.223 0.072 0.000 2.334 212 L HA 0.419 4.757 4.340 -0.003 0.000 0.272 212 L C 0.627 177.568 176.870 0.118 0.000 1.020 212 L CA -0.990 53.901 54.840 0.085 0.000 0.812 212 L CB 1.188 43.308 42.059 0.101 0.000 1.264 212 L HN 0.304 nan 8.230 nan 0.000 0.439 213 D N 1.325 121.794 120.400 0.114 0.000 2.488 213 D HA 0.054 4.692 4.640 -0.003 0.000 0.238 213 D C 0.265 176.704 176.300 0.230 0.000 1.138 213 D CA 0.726 54.824 54.000 0.165 0.000 0.873 213 D CB 0.663 41.569 40.800 0.177 0.000 1.183 213 D HN 0.417 nan 8.370 nan 0.000 0.458 214 M N 2.066 121.809 119.600 0.238 0.000 2.511 214 M HA 0.032 4.510 4.480 -0.003 0.000 0.387 214 M C 1.473 178.023 176.300 0.417 0.000 1.112 214 M CA -0.276 55.190 55.300 0.276 0.000 0.921 214 M CB 0.670 33.218 32.600 -0.087 0.000 1.501 214 M HN 0.457 nan 8.290 nan 0.000 0.538 215 S N 0.083 116.019 115.700 0.394 0.000 2.440 215 S HA -0.174 4.294 4.470 -0.003 0.000 0.238 215 S C 1.573 176.539 174.600 0.610 0.000 1.010 215 S CA 1.125 59.575 58.200 0.417 0.000 0.972 215 S CB -0.289 63.140 63.200 0.382 0.000 0.774 215 S HN 0.588 nan 8.310 nan 0.000 0.501 216 Q N -0.531 119.620 119.800 0.585 0.000 2.311 216 Q HA 0.033 4.371 4.340 -0.003 0.000 0.203 216 Q C 1.345 177.654 176.000 0.515 0.000 0.954 216 Q CA 0.934 57.069 55.803 0.553 0.000 0.885 216 Q CB -0.317 28.634 28.738 0.355 0.000 0.963 216 Q HN 0.704 nan 8.270 nan 0.000 0.471 217 Y N -0.003 120.520 120.300 0.371 0.000 2.384 217 Y HA -0.220 4.328 4.550 -0.003 0.000 0.289 217 Y C 1.806 177.845 175.900 0.232 0.000 1.152 217 Y CA 0.948 59.220 58.100 0.287 0.000 1.258 217 Y CB -0.611 38.042 38.460 0.322 0.000 0.979 217 Y HN 0.275 nan 8.280 nan 0.000 0.549 218 F N -0.412 119.696 119.950 0.264 0.000 2.771 218 F HA 0.081 4.605 4.527 -0.004 0.000 0.299 218 F C 1.470 177.289 175.800 0.031 0.000 1.177 218 F CA 0.701 58.792 58.000 0.152 0.000 1.450 218 F CB -0.142 38.938 39.000 0.133 0.000 1.114 218 F HN -0.188 nan 8.300 nan 0.000 0.587 219 R N 0.065 120.186 120.500 -0.630 0.000 2.509 219 R HA 0.260 4.597 4.340 -0.003 0.000 0.297 219 R C 1.729 177.313 176.300 -1.193 0.000 0.951 219 R CA -0.088 55.477 56.100 -0.892 0.000 1.103 219 R CB 0.084 29.875 30.300 -0.848 0.000 1.283 219 R HN 0.406 nan 8.270 nan 0.000 0.534 220 L N 0.317 120.954 121.223 -0.975 0.000 2.046 220 L HA -0.024 4.314 4.340 -0.003 0.000 0.208 220 L C -0.073 176.230 176.870 -0.945 0.000 1.077 220 L CA 1.581 55.709 54.840 -1.187 0.000 0.747 220 L CB 0.117 41.517 42.059 -1.099 0.000 0.896 220 L HN -0.035 nan 8.230 nan 0.000 0.432 221 F N -1.103 118.718 119.950 -0.214 0.000 2.561 221 F HA 0.354 4.879 4.527 -0.003 0.000 0.321 221 F C 0.841 176.561 175.800 -0.133 0.000 1.065 221 F CA -1.417 56.536 58.000 -0.078 0.000 0.934 221 F CB 0.829 39.866 39.000 0.062 0.000 1.215 221 F HN -0.054 nan 8.300 nan 0.000 0.471 222 N N 0.677 119.436 118.700 0.097 0.000 2.725 222 N HA -0.195 4.543 4.740 -0.003 0.000 0.249 222 N C -0.986 174.505 175.510 -0.032 0.000 1.103 222 N CA 0.874 53.926 53.050 0.003 0.000 0.707 222 N CB -0.921 37.572 38.487 0.009 0.000 1.043 222 N HN 0.434 nan 8.380 nan 0.000 0.553 223 S N -0.938 114.723 115.700 -0.065 0.000 2.564 223 S HA 0.733 5.201 4.470 -0.003 0.000 0.274 223 S C -0.119 174.487 174.600 0.010 0.000 1.124 223 S CA -0.494 57.654 58.200 -0.087 0.000 0.869 223 S CB 3.536 66.536 63.200 -0.334 0.000 1.105 223 S HN 0.244 nan 8.310 nan 0.000 0.472 224 T N 0.726 115.361 114.554 0.136 0.000 2.769 224 T HA 0.519 4.867 4.350 -0.003 0.000 0.306 224 T C -1.867 172.967 174.700 0.224 0.000 1.400 224 T CA -0.710 61.523 62.100 0.222 0.000 1.007 224 T CB 1.429 70.493 68.868 0.328 0.000 1.392 224 T HN 0.622 nan 8.240 nan 0.000 0.500 225 R N 2.466 123.110 120.500 0.239 0.000 2.338 225 R HA 0.683 5.021 4.340 -0.003 0.000 0.317 225 R C -0.829 175.577 176.300 0.177 0.000 0.968 225 R CA -0.576 55.644 56.100 0.199 0.000 0.849 225 R CB 0.490 30.910 30.300 0.200 0.000 1.128 225 R HN 0.572 nan 8.270 nan 0.000 0.448 226 I N 7.177 127.811 120.570 0.107 0.000 2.321 226 I HA 0.320 4.488 4.170 -0.003 0.000 0.291 226 I C -1.893 174.181 176.117 -0.071 0.000 0.998 226 I CA -2.581 58.720 61.300 0.001 0.000 1.227 226 I CB 1.891 39.875 38.000 -0.025 0.000 1.368 226 I HN 0.467 nan 8.210 nan 0.000 0.466 227 P HA 0.179 nan 4.420 nan 0.000 0.271 227 P C -0.899 176.287 177.300 -0.189 0.000 1.220 227 P CA -0.141 62.821 63.100 -0.231 0.000 0.768 227 P CB 0.871 32.247 31.700 -0.539 0.000 0.848 228 R N 2.888 123.337 120.500 -0.085 0.000 2.774 228 R HA 0.540 4.878 4.340 -0.003 0.000 0.272 228 R C -2.733 173.552 176.300 -0.025 0.000 1.000 228 R CA -2.374 53.691 56.100 -0.058 0.000 0.906 228 R CB 0.632 30.915 30.300 -0.029 0.000 1.227 228 R HN 0.251 nan 8.270 nan 0.000 0.468 229 P HA 0.145 nan 4.420 nan 0.000 0.269 229 P C -0.083 177.222 177.300 0.008 0.000 1.209 229 P CA 0.133 63.231 63.100 -0.002 0.000 0.776 229 P CB 0.477 32.174 31.700 -0.004 0.000 0.876 230 N N -0.323 118.386 118.700 0.015 0.000 1.904 230 N HA -0.238 4.500 4.740 -0.003 0.000 0.217 230 N C 0.256 175.785 175.510 0.032 0.000 1.020 230 N CA 1.619 54.682 53.050 0.021 0.000 3.606 230 N CB -0.823 37.675 38.487 0.019 0.000 0.733 230 N HN 0.565 nan 8.380 nan 0.000 0.351 231 R N 1.496 122.015 120.500 0.032 0.000 2.508 231 R HA 0.211 4.549 4.340 -0.003 0.000 0.283 231 R C -1.724 174.598 176.300 0.037 0.000 1.120 231 R CA -0.437 55.690 56.100 0.044 0.000 0.958 231 R CB 1.166 31.502 30.300 0.059 0.000 1.215 231 R HN -0.056 nan 8.270 nan 0.000 0.427 232 D N 1.970 122.394 120.400 0.040 0.000 2.362 232 D HA 0.006 4.644 4.640 -0.003 0.000 0.238 232 D C -0.145 176.185 176.300 0.049 0.000 1.212 232 D CA 0.498 54.520 54.000 0.038 0.000 0.902 232 D CB 0.860 41.690 40.800 0.050 0.000 1.180 232 D HN 0.411 nan 8.370 nan 0.000 0.445 233 E N 0.949 121.180 120.200 0.052 0.000 2.212 233 E HA 0.345 4.693 4.350 -0.003 0.000 0.268 233 E C -1.127 175.533 176.600 0.100 0.000 0.902 233 E CA -0.656 55.785 56.400 0.069 0.000 0.779 233 E CB 0.946 30.688 29.700 0.071 0.000 1.172 233 E HN 0.312 nan 8.360 nan 0.000 0.409 234 L N 5.068 126.342 121.223 0.084 0.000 2.264 234 L HA 0.403 4.741 4.340 -0.003 0.000 0.289 234 L C -0.514 176.429 176.870 0.122 0.000 1.044 234 L CA -0.745 54.149 54.840 0.089 0.000 0.807 234 L CB 0.557 42.627 42.059 0.017 0.000 1.192 234 L HN 0.516 nan 8.230 nan 0.000 0.425 235 F N 2.987 122.936 119.950 -0.002 0.000 2.482 235 F HA 0.588 5.113 4.527 -0.004 0.000 0.331 235 F C -0.327 175.460 175.800 -0.021 0.000 1.115 235 F CA -0.130 57.875 58.000 0.007 0.000 0.955 235 F CB 1.745 40.763 39.000 0.030 0.000 1.136 235 F HN 0.280 nan 8.300 nan 0.000 0.452 236 T N 4.598 118.663 114.554 -0.816 0.000 2.886 236 T HA 0.271 4.619 4.350 -0.003 0.000 0.292 236 T C -1.823 172.336 174.700 -0.902 0.000 1.012 236 T CA -0.576 61.129 62.100 -0.660 0.000 0.982 236 T CB 1.447 70.137 68.868 -0.297 0.000 1.018 236 T HN 0.523 nan 8.240 nan 0.000 0.451 237 D N 1.697 121.787 120.400 -0.516 0.000 2.408 237 D HA 0.233 4.871 4.640 -0.003 0.000 0.261 237 D C 1.375 177.631 176.300 -0.073 0.000 1.190 237 D CA -0.537 53.314 54.000 -0.248 0.000 0.910 237 D CB 0.972 41.772 40.800 -0.001 0.000 1.097 237 D HN 0.538 nan 8.370 nan 0.000 0.522 238 T N 0.400 114.924 114.554 -0.049 0.000 3.051 238 T HA -0.050 4.298 4.350 -0.003 0.000 0.269 238 T C 1.357 176.070 174.700 0.023 0.000 1.127 238 T CA 0.710 62.816 62.100 0.009 0.000 1.107 238 T CB 0.017 68.905 68.868 0.034 0.000 0.898 238 T HN 0.243 nan 8.240 nan 0.000 0.517 239 K N 0.968 121.383 120.400 0.025 0.000 2.365 239 K HA 0.401 4.718 4.320 -0.003 0.000 0.197 239 K C 1.098 177.731 176.600 0.054 0.000 1.042 239 K CA 0.152 56.463 56.287 0.039 0.000 0.987 239 K CB 0.071 32.596 32.500 0.042 0.000 0.779 239 K HN 0.477 nan 8.250 nan 0.000 0.484 240 A N 1.340 124.195 122.820 0.059 0.000 2.425 240 A HA 0.151 4.469 4.320 -0.003 0.000 0.249 240 A C 0.436 178.039 177.584 0.032 0.000 1.084 240 A CA 0.002 52.092 52.037 0.088 0.000 0.781 240 A CB 0.333 19.379 19.000 0.076 0.000 1.019 240 A HN 0.268 nan 8.150 nan 0.000 0.490 241 R N 0.150 120.704 120.500 0.091 0.000 2.509 241 R HA 0.105 4.443 4.340 -0.003 0.000 0.297 241 R C -0.135 176.172 176.300 0.012 0.000 0.951 241 R CA -0.132 55.989 56.100 0.036 0.000 1.103 241 R CB 0.273 30.610 30.300 0.061 0.000 1.283 241 R HN 0.955 nan 8.270 nan 0.000 0.534 242 H N -0.441 118.572 119.070 -0.095 0.000 2.533 242 H HA 0.288 4.842 4.556 -0.004 0.000 0.343 242 H C -0.839 174.314 175.328 -0.291 0.000 1.160 242 H CA -0.978 54.968 56.048 -0.171 0.000 1.218 242 H CB 1.446 31.129 29.762 -0.133 0.000 1.566 242 H HN -0.138 nan 8.280 nan 0.000 0.522 243 L N 2.291 123.234 121.223 -0.467 0.000 2.334 243 L HA 0.269 4.607 4.340 -0.003 0.000 0.277 243 L C -0.777 175.826 176.870 -0.446 0.000 1.075 243 L CA -0.781 53.667 54.840 -0.654 0.000 0.804 243 L CB 0.926 42.453 42.059 -0.886 0.000 1.174 243 L HN 0.617 nan 8.230 nan 0.000 0.438 244 L N 5.686 126.686 121.223 -0.371 0.000 2.289 244 L HA 0.643 4.980 4.340 -0.003 0.000 0.285 244 L C -1.090 175.686 176.870 -0.157 0.000 1.049 244 L CA -0.057 54.678 54.840 -0.175 0.000 0.804 244 L CB 1.466 43.446 42.059 -0.132 0.000 1.195 244 L HN 0.406 nan 8.230 nan 0.000 0.428 245 V N 6.425 126.329 119.914 -0.018 0.000 2.487 245 V HA 0.446 4.564 4.120 -0.003 0.000 0.298 245 V C -0.132 176.008 176.094 0.075 0.000 1.028 245 V CA -0.611 61.723 62.300 0.056 0.000 0.860 245 V CB 1.601 33.526 31.823 0.170 0.000 0.991 245 V HN 0.622 nan 8.190 nan 0.000 0.427 246 L N 5.059 126.261 121.223 -0.035 0.000 2.282 246 L HA 0.778 5.116 4.340 -0.003 0.000 0.288 246 L C -0.146 176.726 176.870 0.004 0.000 1.033 246 L CA -0.555 54.208 54.840 -0.129 0.000 0.807 246 L CB 1.509 43.379 42.059 -0.316 0.000 1.209 246 L HN 0.580 nan 8.230 nan 0.000 0.423 247 R N 3.179 123.740 120.500 0.103 0.000 2.512 247 R HA 0.275 4.613 4.340 -0.003 0.000 0.291 247 R C -0.624 175.777 176.300 0.168 0.000 1.097 247 R CA -0.830 55.352 56.100 0.135 0.000 0.940 247 R CB 0.739 31.151 30.300 0.186 0.000 1.198 247 R HN 0.508 nan 8.270 nan 0.000 0.429 248 K N 3.272 123.721 120.400 0.081 0.000 3.016 248 K HA -0.247 4.071 4.320 -0.003 0.000 0.262 248 K C 0.589 177.170 176.600 -0.031 0.000 1.043 248 K CA 1.120 57.452 56.287 0.075 0.000 0.761 248 K CB -1.437 31.162 32.500 0.165 0.000 1.230 248 K HN 1.181 nan 8.250 nan 0.000 0.485 249 G N -0.360 108.373 108.800 -0.112 0.000 2.184 249 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.264 249 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.264 249 G C 0.012 174.787 174.900 -0.208 0.000 0.975 249 G CA 0.638 45.610 45.100 -0.212 0.000 0.642 249 G HN 0.553 nan 8.290 nan 0.000 0.536 250 H N -0.757 118.299 119.070 -0.024 0.000 2.505 250 H HA 0.550 5.104 4.556 -0.003 0.000 0.351 250 H C -0.238 174.954 175.328 -0.227 0.000 1.151 250 H CA -0.052 55.972 56.048 -0.039 0.000 1.339 250 H CB 0.690 30.363 29.762 -0.149 0.000 1.483 250 H HN 0.139 nan 8.280 nan 0.000 0.558 251 F N 2.006 121.809 119.950 -0.246 0.000 2.427 251 F HA 0.273 4.797 4.527 -0.004 0.000 0.346 251 F C -0.503 175.049 175.800 -0.414 0.000 1.120 251 F CA -0.679 57.196 58.000 -0.209 0.000 1.033 251 F CB 0.880 39.827 39.000 -0.089 0.000 1.126 251 F HN 0.369 nan 8.300 nan 0.000 0.462 252 Y N 1.965 122.369 120.300 0.173 0.000 2.462 252 Y HA 0.655 5.203 4.550 -0.003 0.000 0.346 252 Y C -0.422 175.542 175.900 0.106 0.000 0.976 252 Y CA -1.452 56.739 58.100 0.151 0.000 1.044 252 Y CB 2.082 40.652 38.460 0.183 0.000 1.230 252 Y HN 0.372 nan 8.280 nan 0.000 0.455 253 V N 1.067 121.127 119.914 0.243 0.000 2.735 253 V HA 0.909 5.026 4.120 -0.003 0.000 0.310 253 V C -1.142 175.063 176.094 0.186 0.000 1.061 253 V CA -1.189 61.183 62.300 0.119 0.000 0.913 253 V CB 1.740 33.582 31.823 0.032 0.000 1.005 253 V HN 0.720 nan 8.190 nan 0.000 0.428 254 F N 0.115 120.099 119.950 0.056 0.000 2.693 254 F HA 0.753 5.278 4.527 -0.003 0.000 0.309 254 F C -1.027 174.810 175.800 0.061 0.000 1.129 254 F CA -1.020 56.979 58.000 -0.001 0.000 0.948 254 F CB 1.103 40.045 39.000 -0.096 0.000 1.315 254 F HN 0.448 nan 8.300 nan 0.000 0.447 255 D N 1.813 122.383 120.400 0.283 0.000 2.351 255 D HA 0.336 4.974 4.640 -0.003 0.000 0.251 255 D C 1.103 177.546 176.300 0.239 0.000 1.137 255 D CA 0.069 54.179 54.000 0.182 0.000 0.879 255 D CB 2.063 42.949 40.800 0.143 0.000 1.181 255 D HN 0.628 nan 8.370 nan 0.000 0.448 256 V N 0.326 120.287 119.914 0.079 0.000 3.661 256 V HA 0.298 4.416 4.120 -0.003 0.000 0.271 256 V C 0.540 176.671 176.094 0.061 0.000 1.315 256 V CA 0.075 62.430 62.300 0.091 0.000 1.072 256 V CB -0.258 31.565 31.823 0.001 0.000 0.830 256 V HN 0.253 nan 8.190 nan 0.000 0.443 257 L N 2.514 123.762 121.223 0.042 0.000 2.346 257 L HA 0.598 4.936 4.340 -0.003 0.000 0.276 257 L C -0.261 176.636 176.870 0.046 0.000 1.006 257 L CA -0.791 54.068 54.840 0.032 0.000 0.817 257 L CB 1.887 43.953 42.059 0.012 0.000 1.272 257 L HN 0.282 nan 8.230 nan 0.000 0.421 258 D N 0.804 121.227 120.400 0.038 0.000 2.414 258 D HA 0.008 4.646 4.640 -0.003 0.000 0.259 258 D C 0.605 176.924 176.300 0.032 0.000 1.269 258 D CA -0.264 53.759 54.000 0.038 0.000 1.028 258 D CB 0.595 41.413 40.800 0.031 0.000 1.093 258 D HN 0.479 nan 8.370 nan 0.000 0.545 259 Q N -1.161 118.656 119.800 0.028 0.000 2.364 259 Q HA -0.091 4.247 4.340 -0.003 0.000 0.207 259 Q C 0.494 176.508 176.000 0.023 0.000 0.970 259 Q CA 1.055 56.873 55.803 0.025 0.000 0.888 259 Q CB 0.071 28.821 28.738 0.020 0.000 0.951 259 Q HN 0.474 nan 8.270 nan 0.000 0.469 260 D N -1.338 119.075 120.400 0.021 0.000 2.349 260 D HA 0.045 4.683 4.640 -0.003 0.000 0.215 260 D C 1.063 177.378 176.300 0.024 0.000 1.016 260 D CA 0.938 54.951 54.000 0.021 0.000 0.870 260 D CB 0.692 41.504 40.800 0.019 0.000 0.917 260 D HN 0.376 nan 8.370 nan 0.000 0.524 261 G N 1.007 109.821 108.800 0.023 0.000 2.157 261 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.239 261 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.239 261 G C 0.032 174.939 174.900 0.012 0.000 0.982 261 G CA -0.344 44.770 45.100 0.023 0.000 0.650 261 G HN 0.339 nan 8.290 nan 0.000 0.527 262 N N -0.397 118.307 118.700 0.006 0.000 2.515 262 N HA 0.587 5.324 4.740 -0.003 0.000 0.279 262 N C 0.287 175.790 175.510 -0.012 0.000 1.164 262 N CA -0.588 52.454 53.050 -0.013 0.000 0.982 262 N CB 1.580 40.060 38.487 -0.011 0.000 1.170 262 N HN 0.324 nan 8.380 nan 0.000 0.474 263 I N 1.888 122.439 120.570 -0.032 0.000 2.618 263 I HA -0.002 4.166 4.170 -0.003 0.000 0.284 263 I C -0.302 175.821 176.117 0.010 0.000 1.146 263 I CA -0.350 60.944 61.300 -0.011 0.000 1.425 263 I CB 0.500 38.483 38.000 -0.028 0.000 1.383 263 I HN 0.166 nan 8.210 nan 0.000 0.562 264 V N 7.858 127.796 119.914 0.040 0.000 2.673 264 V HA -0.081 4.037 4.120 -0.003 0.000 0.303 264 V C 0.723 176.834 176.094 0.028 0.000 1.046 264 V CA -0.231 62.100 62.300 0.052 0.000 1.126 264 V CB 0.583 32.471 31.823 0.109 0.000 0.934 264 V HN 0.856 nan 8.190 nan 0.000 0.487 265 N N 7.310 126.012 118.700 0.004 0.000 2.034 265 N HA -0.079 4.659 4.740 -0.003 0.000 0.293 265 N C -1.574 173.920 175.510 -0.026 0.000 1.336 265 N CA -0.768 52.271 53.050 -0.018 0.000 0.819 265 N CB 0.944 39.410 38.487 -0.034 0.000 1.071 265 N HN 0.319 nan 8.380 nan 0.000 0.495 266 P HA -0.108 nan 4.420 nan 0.000 0.219 266 P C 1.306 178.577 177.300 -0.048 0.000 1.146 266 P CA 1.105 64.198 63.100 -0.011 0.000 0.808 266 P CB 0.188 31.888 31.700 0.001 0.000 0.779 267 L N -0.847 120.336 121.223 -0.066 0.000 2.217 267 L HA -0.101 4.237 4.340 -0.003 0.000 0.211 267 L C 2.284 179.053 176.870 -0.168 0.000 1.107 267 L CA 1.297 56.081 54.840 -0.094 0.000 0.783 267 L CB -0.873 41.142 42.059 -0.074 0.000 0.919 267 L HN 0.009 nan 8.230 nan 0.000 0.442 268 E N 0.540 120.617 120.200 -0.204 0.000 2.072 268 E HA -0.140 4.208 4.350 -0.003 0.000 0.190 268 E C 2.337 178.570 176.600 -0.611 0.000 0.982 268 E CA 0.914 57.068 56.400 -0.410 0.000 0.803 268 E CB -0.013 29.503 29.700 -0.307 0.000 0.755 268 E HN 0.428 nan 8.360 nan 0.000 0.453 269 I N 1.377 121.781 120.570 -0.277 0.000 2.163 269 I HA -0.350 3.818 4.170 -0.003 0.000 0.243 269 I C 2.830 178.841 176.117 -0.176 0.000 1.085 269 I CA 1.329 62.545 61.300 -0.139 0.000 1.347 269 I CB -0.347 37.723 38.000 0.117 0.000 1.044 269 I HN 0.203 nan 8.210 nan 0.000 0.408 270 Q N 1.123 120.842 119.800 -0.135 0.000 2.061 270 Q HA -0.266 4.072 4.340 -0.003 0.000 0.204 270 Q C 2.337 178.249 176.000 -0.147 0.000 0.984 270 Q CA 2.174 57.916 55.803 -0.101 0.000 0.846 270 Q CB -0.114 28.576 28.738 -0.080 0.000 0.902 270 Q HN 0.558 nan 8.270 nan 0.000 0.421 271 A N 0.347 123.024 122.820 -0.238 0.000 1.883 271 A HA -0.240 4.078 4.320 -0.003 0.000 0.217 271 A C 1.636 179.132 177.584 -0.147 0.000 1.186 271 A CA 1.861 53.773 52.037 -0.209 0.000 0.624 271 A CB -1.105 17.729 19.000 -0.277 0.000 0.822 271 A HN 0.658 nan 8.150 nan 0.000 0.444 272 H N -0.548 118.336 119.070 -0.309 0.000 2.353 272 H HA -0.013 4.541 4.556 -0.003 0.000 0.300 272 H C 1.968 177.136 175.328 -0.266 0.000 1.090 272 H CA 1.169 56.939 56.048 -0.464 0.000 1.327 272 H CB -0.149 28.882 29.762 -1.218 0.000 1.383 272 H HN 0.367 nan 8.280 nan 0.000 0.508 273 L N 0.620 121.789 121.223 -0.090 0.000 2.093 273 L HA -0.153 4.185 4.340 -0.003 0.000 0.208 273 L C 2.547 179.401 176.870 -0.027 0.000 1.085 273 L CA 1.088 55.932 54.840 0.007 0.000 0.755 273 L CB -0.263 41.836 42.059 0.066 0.000 0.904 273 L HN 0.201 nan 8.230 nan 0.000 0.435 274 K N -0.069 120.314 120.400 -0.027 0.000 2.057 274 K HA -0.268 4.050 4.320 -0.003 0.000 0.207 274 K C 2.307 178.894 176.600 -0.021 0.000 1.049 274 K CA 1.682 57.952 56.287 -0.028 0.000 0.931 274 K CB -0.283 32.201 32.500 -0.026 0.000 0.714 274 K HN 0.223 nan 8.250 nan 0.000 0.440 275 Y N 0.983 121.214 120.300 -0.116 0.000 2.181 275 Y HA -0.162 4.386 4.550 -0.003 0.000 0.288 275 Y C 1.621 177.412 175.900 -0.181 0.000 1.146 275 Y CA 1.570 59.595 58.100 -0.124 0.000 1.164 275 Y CB -0.148 38.243 38.460 -0.115 0.000 0.982 275 Y HN 0.017 nan 8.280 nan 0.000 0.515 276 I N -0.086 120.220 120.570 -0.440 0.000 2.202 276 I HA -0.308 3.860 4.170 -0.003 0.000 0.242 276 I C 2.374 178.250 176.117 -0.400 0.000 1.091 276 I CA 1.340 62.244 61.300 -0.660 0.000 1.368 276 I CB -0.441 37.252 38.000 -0.511 0.000 1.058 276 I HN 0.245 nan 8.210 nan 0.000 0.410 277 L N -0.095 120.998 121.223 -0.216 0.000 2.127 277 L HA -0.213 4.125 4.340 -0.003 0.000 0.211 277 L C 2.328 179.123 176.870 -0.125 0.000 1.089 277 L CA 1.251 56.014 54.840 -0.130 0.000 0.757 277 L CB -0.403 41.610 42.059 -0.076 0.000 0.899 277 L HN 0.193 nan 8.230 nan 0.000 0.434 278 S N -1.895 113.714 115.700 -0.152 0.000 2.528 278 S HA -0.037 4.431 4.470 -0.003 0.000 0.219 278 S C 0.438 174.952 174.600 -0.143 0.000 0.985 278 S CA -0.317 57.814 58.200 -0.115 0.000 0.914 278 S CB -0.319 62.834 63.200 -0.078 0.000 0.776 278 S HN 0.399 nan 8.310 nan 0.000 0.526 279 D N 1.899 122.150 120.400 -0.249 0.000 2.525 279 D HA 0.018 4.656 4.640 -0.003 0.000 0.235 279 D C 1.075 177.308 176.300 -0.111 0.000 1.137 279 D CA 0.400 54.252 54.000 -0.245 0.000 0.868 279 D CB 0.695 41.282 40.800 -0.356 0.000 1.180 279 D HN 0.188 nan 8.370 nan 0.000 0.465 280 S N 1.159 116.815 115.700 -0.074 0.000 2.575 280 S HA 0.069 4.537 4.470 -0.003 0.000 0.215 280 S C 0.439 175.034 174.600 -0.009 0.000 0.966 280 S CA -0.615 57.568 58.200 -0.029 0.000 0.911 280 S CB 0.119 63.309 63.200 -0.017 0.000 0.780 280 S HN 0.294 nan 8.310 nan 0.000 0.514 281 S N 4.898 120.579 115.700 -0.032 0.000 2.552 281 S HA 0.243 4.711 4.470 -0.003 0.000 0.289 281 S C -1.889 172.768 174.600 0.095 0.000 1.304 281 S CA -0.613 57.580 58.200 -0.013 0.000 1.063 281 S CB 0.113 63.186 63.200 -0.212 0.000 0.848 281 S HN 0.502 nan 8.310 nan 0.000 0.499 282 P HA 0.189 nan 4.420 nan 0.000 0.274 282 P C -0.129 177.315 177.300 0.239 0.000 1.246 282 P CA -0.672 62.512 63.100 0.141 0.000 0.795 282 P CB 0.236 31.990 31.700 0.090 0.000 1.006 283 V N -2.167 117.824 119.914 0.128 0.000 2.843 283 V HA 0.058 4.175 4.120 -0.003 0.000 0.305 283 V C -2.229 173.851 176.094 -0.023 0.000 1.120 283 V CA -1.100 61.214 62.300 0.023 0.000 1.254 283 V CB -1.618 30.203 31.823 -0.003 0.000 0.901 283 V HN 0.459 nan 8.190 nan 0.000 0.503 284 P HA 0.147 nan 4.420 nan 0.000 0.269 284 P C 0.755 178.007 177.300 -0.080 0.000 1.209 284 P CA -0.101 62.942 63.100 -0.096 0.000 0.776 284 P CB 0.585 32.195 31.700 -0.150 0.000 0.876 285 E N 0.969 121.112 120.200 -0.095 0.000 2.110 285 E HA -0.124 4.224 4.350 -0.003 0.000 0.193 285 E C -0.298 175.915 176.600 -0.646 0.000 0.988 285 E CA 1.017 57.196 56.400 -0.369 0.000 0.804 285 E CB -0.063 29.390 29.700 -0.411 0.000 0.745 285 E HN 0.390 nan 8.360 nan 0.000 0.458 286 F N 0.819 120.799 119.950 0.051 0.000 2.550 286 F HA 0.347 4.872 4.527 -0.004 0.000 0.348 286 F C -2.389 173.456 175.800 0.075 0.000 1.219 286 F CA -2.675 55.363 58.000 0.064 0.000 1.203 286 F CB 1.371 40.395 39.000 0.040 0.000 1.436 286 F HN -0.166 nan 8.300 nan 0.000 0.541 287 P HA 0.067 nan 4.420 nan 0.000 0.270 287 P C 1.005 178.401 177.300 0.159 0.000 1.242 287 P CA 0.187 63.354 63.100 0.113 0.000 0.768 287 P CB 1.202 32.872 31.700 -0.050 0.000 0.820 288 V N 3.680 123.681 119.914 0.144 0.000 2.515 288 V HA -0.242 3.876 4.120 -0.003 0.000 0.250 288 V C 2.349 178.519 176.094 0.126 0.000 1.058 288 V CA 2.297 64.604 62.300 0.011 0.000 1.064 288 V CB -1.393 30.139 31.823 -0.486 0.000 0.675 288 V HN 0.590 nan 8.190 nan 0.000 0.461 289 A N -0.839 122.157 122.820 0.294 0.000 2.032 289 A HA -0.268 4.050 4.320 -0.003 0.000 0.221 289 A C 2.003 179.474 177.584 -0.189 0.000 1.165 289 A CA 1.784 53.899 52.037 0.129 0.000 0.645 289 A CB -0.791 18.200 19.000 -0.016 0.000 0.807 289 A HN 0.563 nan 8.150 nan 0.000 0.453 290 Y N 0.139 120.344 120.300 -0.159 0.000 2.241 290 Y HA -0.219 4.329 4.550 -0.003 0.000 0.286 290 Y C 2.148 177.871 175.900 -0.294 0.000 1.166 290 Y CA 1.433 59.406 58.100 -0.212 0.000 1.203 290 Y CB -0.535 37.834 38.460 -0.151 0.000 0.977 290 Y HN 0.257 nan 8.280 nan 0.000 0.529 291 L N -0.676 120.372 121.223 -0.292 0.000 2.079 291 L HA -0.253 4.085 4.340 -0.003 0.000 0.210 291 L C 2.363 178.546 176.870 -1.145 0.000 1.081 291 L CA 1.985 56.406 54.840 -0.698 0.000 0.752 291 L CB -1.221 40.239 42.059 -0.999 0.000 0.896 291 L HN 0.342 nan 8.230 nan 0.000 0.433 292 T N -4.100 109.810 114.554 -1.073 0.000 3.113 292 T HA -0.069 4.279 4.350 -0.003 0.000 0.263 292 T C 1.652 176.180 174.700 -0.286 0.000 1.143 292 T CA 0.854 62.401 62.100 -0.922 0.000 1.090 292 T CB -0.254 68.099 68.868 -0.859 0.000 0.922 292 T HN 0.421 nan 8.240 nan 0.000 0.521 293 S N -0.705 114.901 115.700 -0.156 0.000 2.556 293 S HA 0.221 4.689 4.470 -0.003 0.000 0.216 293 S C 0.534 175.121 174.600 -0.022 0.000 0.970 293 S CA -0.622 57.544 58.200 -0.056 0.000 0.912 293 S CB -0.027 63.247 63.200 0.125 0.000 0.790 293 S HN 0.374 nan 8.310 nan 0.000 0.504 294 E N 3.002 123.158 120.200 -0.074 0.000 2.371 294 E HA 0.107 4.455 4.350 -0.003 0.000 0.257 294 E C 0.140 176.791 176.600 0.085 0.000 1.134 294 E CA -0.308 56.102 56.400 0.017 0.000 0.919 294 E CB 0.370 30.087 29.700 0.030 0.000 1.025 294 E HN 0.458 nan 8.360 nan 0.000 0.438 295 N N 1.658 120.409 118.700 0.085 0.000 2.225 295 N HA -0.158 4.580 4.740 -0.003 0.000 0.257 295 N C 0.678 176.282 175.510 0.158 0.000 1.252 295 N CA 0.196 53.307 53.050 0.101 0.000 0.833 295 N CB 0.547 39.076 38.487 0.070 0.000 1.068 295 N HN 0.240 nan 8.380 nan 0.000 0.468 296 R N 2.648 123.238 120.500 0.150 0.000 2.148 296 R HA -0.062 4.276 4.340 -0.003 0.000 0.227 296 R C 0.946 177.320 176.300 0.122 0.000 1.103 296 R CA 0.888 57.089 56.100 0.169 0.000 0.983 296 R CB -0.478 29.899 30.300 0.127 0.000 0.874 296 R HN 0.656 nan 8.270 nan 0.000 0.451 297 D N 0.315 120.770 120.400 0.092 0.000 2.149 297 D HA -0.068 4.570 4.640 -0.003 0.000 0.201 297 D C 1.998 178.346 176.300 0.081 0.000 0.972 297 D CA 0.790 54.828 54.000 0.063 0.000 0.835 297 D CB 0.049 40.876 40.800 0.045 0.000 0.966 297 D HN -0.051 nan 8.370 nan 0.000 0.476 298 V N 0.592 120.573 119.914 0.112 0.000 2.307 298 V HA -0.186 3.931 4.120 -0.003 0.000 0.245 298 V C 2.166 178.393 176.094 0.221 0.000 1.045 298 V CA 1.347 63.724 62.300 0.127 0.000 1.024 298 V CB -0.523 31.364 31.823 0.108 0.000 0.651 298 V HN 0.404 nan 8.190 nan 0.000 0.449 299 W N 0.668 121.976 121.300 0.014 0.000 2.388 299 W HA -0.167 4.491 4.660 -0.004 0.000 0.294 299 W C 2.414 178.945 176.519 0.020 0.000 1.212 299 W CA 0.942 58.295 57.345 0.014 0.000 1.271 299 W CB -0.017 29.448 29.460 0.008 0.000 1.126 299 W HN 0.289 nan 8.180 nan 0.000 0.535 300 A N 0.863 123.669 122.820 -0.023 0.000 1.873 300 A HA -0.349 3.969 4.320 -0.003 0.000 0.218 300 A C 1.884 179.406 177.584 -0.102 0.000 1.193 300 A CA 2.252 54.190 52.037 -0.164 0.000 0.629 300 A CB -1.308 17.646 19.000 -0.076 0.000 0.826 300 A HN 0.550 nan 8.150 nan 0.000 0.447 301 E N -0.457 119.738 120.200 -0.008 0.000 2.072 301 E HA -0.134 4.214 4.350 -0.003 0.000 0.191 301 E C 1.962 178.578 176.600 0.028 0.000 0.985 301 E CA 1.008 57.410 56.400 0.003 0.000 0.801 301 E CB -0.177 29.533 29.700 0.017 0.000 0.750 301 E HN 0.632 nan 8.360 nan 0.000 0.452 302 L N 0.306 121.592 121.223 0.106 0.000 2.156 302 L HA -0.079 4.259 4.340 -0.003 0.000 0.208 302 L C 2.886 179.857 176.870 0.169 0.000 1.095 302 L CA 0.788 55.733 54.840 0.175 0.000 0.770 302 L CB -0.308 41.926 42.059 0.293 0.000 0.914 302 L HN 0.118 nan 8.230 nan 0.000 0.439 303 R N -0.083 120.420 120.500 0.005 0.000 2.081 303 R HA -0.240 4.098 4.340 -0.003 0.000 0.235 303 R C 2.334 178.595 176.300 -0.064 0.000 1.131 303 R CA 1.631 57.619 56.100 -0.186 0.000 0.960 303 R CB -0.058 29.788 30.300 -0.756 0.000 0.856 303 R HN 0.187 nan 8.270 nan 0.000 0.436 304 Q N 0.852 120.614 119.800 -0.064 0.000 2.170 304 Q HA -0.124 4.213 4.340 -0.003 0.000 0.203 304 Q C 1.561 177.599 176.000 0.063 0.000 0.976 304 Q CA 1.796 57.594 55.803 -0.008 0.000 0.858 304 Q CB 0.116 28.841 28.738 -0.022 0.000 0.907 304 Q HN 0.289 nan 8.270 nan 0.000 0.433 305 K N -0.458 119.980 120.400 0.064 0.000 2.097 305 K HA -0.079 4.239 4.320 -0.003 0.000 0.205 305 K C 2.054 178.758 176.600 0.174 0.000 1.050 305 K CA 1.137 57.488 56.287 0.107 0.000 0.938 305 K CB -0.169 32.366 32.500 0.059 0.000 0.718 305 K HN 0.220 nan 8.250 nan 0.000 0.442 306 L N 0.839 122.150 121.223 0.147 0.000 2.083 306 L HA -0.200 4.138 4.340 -0.003 0.000 0.209 306 L C 2.303 179.259 176.870 0.144 0.000 1.083 306 L CA 1.157 56.096 54.840 0.165 0.000 0.752 306 L CB -0.326 41.854 42.059 0.203 0.000 0.899 306 L HN 0.183 nan 8.230 nan 0.000 0.433 307 I N -1.231 119.408 120.570 0.116 0.000 2.252 307 I HA -0.324 3.844 4.170 -0.003 0.000 0.245 307 I C 2.411 178.582 176.117 0.091 0.000 1.102 307 I CA 1.253 62.600 61.300 0.078 0.000 1.385 307 I CB -0.263 37.766 38.000 0.047 0.000 1.064 307 I HN 0.138 nan 8.210 nan 0.000 0.414 308 F N 2.061 122.015 119.950 0.006 0.000 2.126 308 F HA -0.278 4.247 4.527 -0.003 0.000 0.299 308 F C 1.733 177.537 175.800 0.007 0.000 1.096 308 F CA 1.694 59.696 58.000 0.003 0.000 1.255 308 F CB -0.202 38.800 39.000 0.003 0.000 0.997 308 F HN 0.112 nan 8.300 nan 0.000 0.479 309 D N 0.438 120.917 120.400 0.131 0.000 2.344 309 D HA 0.137 4.775 4.640 -0.003 0.000 0.242 309 D C 1.601 177.885 176.300 -0.026 0.000 1.159 309 D CA 0.988 55.011 54.000 0.038 0.000 0.859 309 D CB -0.568 40.314 40.800 0.136 0.000 0.925 309 D HN 0.480 nan 8.370 nan 0.000 0.510 310 G N 1.715 110.476 108.800 -0.064 0.000 2.198 310 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.257 310 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.257 310 G C 0.706 175.582 174.900 -0.040 0.000 1.042 310 G CA -0.281 44.776 45.100 -0.071 0.000 0.791 310 G HN 0.304 nan 8.290 nan 0.000 0.502 311 N N -0.241 118.461 118.700 0.004 0.000 2.270 311 N HA 0.075 4.813 4.740 -0.003 0.000 0.198 311 N C 1.616 177.116 175.510 -0.018 0.000 1.117 311 N CA 0.623 53.679 53.050 0.009 0.000 0.845 311 N CB 0.334 38.917 38.487 0.160 0.000 0.980 311 N HN 0.756 nan 8.380 nan 0.000 0.486 312 E N 1.869 122.052 120.200 -0.027 0.000 2.058 312 E HA -0.220 4.128 4.350 -0.003 0.000 0.194 312 E C 1.702 178.260 176.600 -0.070 0.000 0.997 312 E CA 1.279 57.656 56.400 -0.038 0.000 0.801 312 E CB 0.150 29.827 29.700 -0.038 0.000 0.746 312 E HN 0.336 nan 8.360 nan 0.000 0.450 313 E N -0.783 119.363 120.200 -0.090 0.000 2.051 313 E HA -0.182 4.166 4.350 -0.003 0.000 0.192 313 E C 1.939 178.448 176.600 -0.153 0.000 0.991 313 E CA 1.846 58.181 56.400 -0.108 0.000 0.799 313 E CB -0.031 29.603 29.700 -0.109 0.000 0.748 313 E HN 0.264 nan 8.360 nan 0.000 0.449 314 T N 1.571 115.993 114.554 -0.221 0.000 2.635 314 T HA -0.196 4.152 4.350 -0.003 0.000 0.267 314 T C 1.900 176.442 174.700 -0.263 0.000 1.040 314 T CA 1.358 63.243 62.100 -0.358 0.000 1.156 314 T CB -0.297 68.176 68.868 -0.659 0.000 0.863 314 T HN 0.152 nan 8.240 nan 0.000 0.430 315 L N 0.431 121.585 121.223 -0.116 0.000 2.046 315 L HA -0.122 4.216 4.340 -0.003 0.000 0.208 315 L C 2.840 179.667 176.870 -0.070 0.000 1.077 315 L CA 1.221 56.061 54.840 0.000 0.000 0.747 315 L CB -0.441 41.674 42.059 0.094 0.000 0.896 315 L HN 0.148 nan 8.230 nan 0.000 0.432 316 K N 0.461 120.803 120.400 -0.098 0.000 2.103 316 K HA -0.204 4.114 4.320 -0.003 0.000 0.207 316 K C 2.031 178.617 176.600 -0.024 0.000 1.048 316 K CA 1.425 57.651 56.287 -0.100 0.000 0.930 316 K CB -0.193 32.264 32.500 -0.071 0.000 0.716 316 K HN 0.395 nan 8.250 nan 0.000 0.444 317 K N 0.457 120.825 120.400 -0.053 0.000 2.097 317 K HA -0.073 4.245 4.320 -0.003 0.000 0.205 317 K C 2.187 178.854 176.600 0.111 0.000 1.050 317 K CA 0.945 57.233 56.287 0.003 0.000 0.938 317 K CB -0.115 32.285 32.500 -0.167 0.000 0.718 317 K HN -0.101 nan 8.250 nan 0.000 0.442 318 V N 2.152 122.032 119.914 -0.057 0.000 2.307 318 V HA -0.242 3.876 4.120 -0.003 0.000 0.245 318 V C 1.595 177.637 176.094 -0.087 0.000 1.045 318 V CA 1.940 64.140 62.300 -0.166 0.000 1.024 318 V CB -0.414 31.162 31.823 -0.412 0.000 0.651 318 V HN 0.268 nan 8.190 nan 0.000 0.449 319 D N 0.530 120.922 120.400 -0.014 0.000 2.117 319 D HA -0.119 4.519 4.640 -0.003 0.000 0.197 319 D C 2.327 178.744 176.300 0.195 0.000 0.987 319 D CA 1.884 55.923 54.000 0.065 0.000 0.829 319 D CB -0.250 40.425 40.800 -0.208 0.000 0.961 319 D HN 0.613 nan 8.370 nan 0.000 0.460 320 S N -0.385 115.438 115.700 0.205 0.000 2.548 320 S HA 0.342 4.809 4.470 -0.003 0.000 0.215 320 S C 1.054 175.619 174.600 -0.058 0.000 0.976 320 S CA -0.085 58.264 58.200 0.248 0.000 0.908 320 S CB 0.060 63.461 63.200 0.335 0.000 0.781 320 S HN 0.230 nan 8.310 nan 0.000 0.519 321 A N 2.270 124.954 122.820 -0.228 0.000 2.520 321 A HA 0.431 4.749 4.320 -0.003 0.000 0.235 321 A C 1.722 179.092 177.584 -0.357 0.000 1.065 321 A CA 0.081 51.756 52.037 -0.603 0.000 0.764 321 A CB -0.002 18.747 19.000 -0.419 0.000 1.002 321 A HN 0.965 nan 8.150 nan 0.000 0.502 322 V N 0.326 120.005 119.914 -0.393 0.000 2.324 322 V HA 0.016 4.134 4.120 -0.003 0.000 0.250 322 V C 0.750 176.885 176.094 0.068 0.000 1.060 322 V CA 2.030 64.266 62.300 -0.107 0.000 1.042 322 V CB -1.887 29.875 31.823 -0.102 0.000 0.650 322 V HN 1.372 nan 8.190 nan 0.000 0.450 323 F N -3.017 116.810 119.950 -0.205 0.000 3.250 323 F HA 0.697 5.222 4.527 -0.004 0.000 0.326 323 F C -0.830 174.800 175.800 -0.284 0.000 1.154 323 F CA -1.269 56.471 58.000 -0.433 0.000 0.870 323 F CB 0.958 39.360 39.000 -0.997 0.000 1.476 323 F HN -0.049 nan 8.300 nan 0.000 0.491 324 C N 2.535 121.817 119.300 -0.031 0.000 2.298 324 C HA 0.816 5.274 4.460 -0.003 0.000 0.323 324 C C -0.740 174.353 174.990 0.171 0.000 1.284 324 C CA -0.671 58.340 59.018 -0.012 0.000 1.577 324 C CB -0.073 27.696 27.740 0.048 0.000 2.249 324 C HN 0.829 nan 8.230 nan 0.000 0.497 325 L N 7.407 128.680 121.223 0.083 0.000 2.275 325 L HA 0.628 4.966 4.340 -0.003 0.000 0.288 325 L C -0.530 176.395 176.870 0.092 0.000 1.046 325 L CA 0.243 55.201 54.840 0.196 0.000 0.805 325 L CB 0.625 42.795 42.059 0.186 0.000 1.193 325 L HN 0.807 nan 8.230 nan 0.000 0.426 326 C N 6.354 125.711 119.300 0.093 0.000 2.271 326 C HA 0.462 4.920 4.460 -0.003 0.000 0.323 326 C C 0.105 175.098 174.990 0.004 0.000 1.245 326 C CA -1.029 57.995 59.018 0.010 0.000 1.548 326 C CB -0.055 27.669 27.740 -0.027 0.000 2.214 326 C HN 0.663 nan 8.230 nan 0.000 0.477 327 L N 3.922 125.138 121.223 -0.012 0.000 2.270 327 L HA 0.311 4.649 4.340 -0.003 0.000 0.286 327 L C -0.256 176.558 176.870 -0.094 0.000 1.059 327 L CA 0.092 54.911 54.840 -0.035 0.000 0.839 327 L CB 0.102 42.154 42.059 -0.012 0.000 1.221 327 L HN 0.599 nan 8.230 nan 0.000 0.431 328 D N 2.008 122.295 120.400 -0.188 0.000 2.313 328 D HA 0.113 4.751 4.640 -0.003 0.000 0.247 328 D C 0.309 176.383 176.300 -0.377 0.000 1.094 328 D CA -0.116 53.662 54.000 -0.371 0.000 0.925 328 D CB 1.413 41.795 40.800 -0.697 0.000 1.188 328 D HN 0.468 nan 8.370 nan 0.000 0.430 329 D N 0.930 121.140 120.400 -0.315 0.000 2.894 329 D HA 0.172 4.810 4.640 -0.003 0.000 0.273 329 D C -0.423 175.946 176.300 0.115 0.000 1.328 329 D CA -0.519 53.452 54.000 -0.048 0.000 0.845 329 D CB -0.793 40.057 40.800 0.084 0.000 1.072 329 D HN 0.270 nan 8.370 nan 0.000 0.484 330 F N -3.054 116.928 119.950 0.053 0.000 2.719 330 F HA 0.650 5.175 4.527 -0.004 0.000 0.309 330 F C -3.192 172.660 175.800 0.087 0.000 1.138 330 F CA -2.157 55.889 58.000 0.076 0.000 0.943 330 F CB 0.792 39.859 39.000 0.112 0.000 1.304 330 F HN -0.344 nan 8.300 nan 0.000 0.445 331 P HA 0.357 nan 4.420 nan 0.000 0.284 331 P C -0.990 176.534 177.300 0.372 0.000 1.292 331 P CA -0.507 62.719 63.100 0.210 0.000 0.800 331 P CB 1.042 32.837 31.700 0.157 0.000 1.188 332 M N 0.961 120.720 119.600 0.266 0.000 2.146 332 M HA 0.203 4.681 4.480 -0.003 0.000 0.357 332 M C 1.291 177.799 176.300 0.347 0.000 1.261 332 M CA 0.048 55.557 55.300 0.348 0.000 1.106 332 M CB 0.628 33.326 32.600 0.164 0.000 1.612 332 M HN 0.354 nan 8.290 nan 0.000 0.470 333 K N 1.154 121.836 120.400 0.470 0.000 2.103 333 K HA -0.085 4.233 4.320 -0.003 0.000 0.204 333 K C -0.118 176.570 176.600 0.146 0.000 1.052 333 K CA 1.186 57.575 56.287 0.168 0.000 0.945 333 K CB 0.192 32.669 32.500 -0.037 0.000 0.722 333 K HN 0.801 nan 8.250 nan 0.000 0.443 334 D N -2.621 117.898 120.400 0.198 0.000 2.792 334 D HA 0.016 4.654 4.640 -0.003 0.000 0.335 334 D C 0.306 176.699 176.300 0.154 0.000 1.353 334 D CA -0.743 53.342 54.000 0.141 0.000 0.839 334 D CB 0.082 40.946 40.800 0.106 0.000 1.396 334 D HN -0.312 nan 8.370 nan 0.000 0.479 335 L N 0.126 121.420 121.223 0.118 0.000 2.083 335 L HA 0.116 4.454 4.340 -0.003 0.000 0.209 335 L C 2.175 179.116 176.870 0.119 0.000 1.083 335 L CA 1.290 56.198 54.840 0.114 0.000 0.752 335 L CB -1.056 41.063 42.059 0.100 0.000 0.899 335 L HN 0.555 nan 8.230 nan 0.000 0.433 336 I N -1.500 119.151 120.570 0.135 0.000 2.163 336 I HA -0.365 3.803 4.170 -0.003 0.000 0.243 336 I C 2.591 178.858 176.117 0.251 0.000 1.085 336 I CA 1.398 62.795 61.300 0.162 0.000 1.347 336 I CB -0.459 37.652 38.000 0.184 0.000 1.044 336 I HN 0.316 nan 8.210 nan 0.000 0.408 337 H N 1.306 120.464 119.070 0.145 0.000 2.319 337 H HA -0.205 4.349 4.556 -0.004 0.000 0.299 337 H C 2.069 177.461 175.328 0.107 0.000 1.092 337 H CA 1.870 58.002 56.048 0.141 0.000 1.302 337 H CB -0.360 29.464 29.762 0.103 0.000 1.373 337 H HN 0.283 nan 8.280 nan 0.000 0.497 338 L N -0.631 120.594 121.223 0.004 0.000 2.012 338 L HA -0.222 4.116 4.340 -0.003 0.000 0.210 338 L C 2.339 179.073 176.870 -0.226 0.000 1.073 338 L CA 1.870 56.642 54.840 -0.114 0.000 0.748 338 L CB -0.489 41.572 42.059 0.003 0.000 0.891 338 L HN 0.256 nan 8.230 nan 0.000 0.431 339 S N -0.985 114.636 115.700 -0.132 0.000 2.359 339 S HA -0.219 4.249 4.470 -0.003 0.000 0.224 339 S C 1.824 176.205 174.600 -0.365 0.000 1.035 339 S CA 1.172 59.241 58.200 -0.217 0.000 1.018 339 S CB -0.580 62.628 63.200 0.014 0.000 0.876 339 S HN 0.568 nan 8.310 nan 0.000 0.448 340 H N 1.065 120.025 119.070 -0.184 0.000 2.352 340 H HA -0.049 4.505 4.556 -0.004 0.000 0.299 340 H C 2.442 177.414 175.328 -0.594 0.000 1.097 340 H CA 1.789 57.616 56.048 -0.368 0.000 1.311 340 H CB -0.746 28.978 29.762 -0.063 0.000 1.377 340 H HN 0.346 nan 8.280 nan 0.000 0.504 341 T N 1.184 115.591 114.554 -0.244 0.000 2.746 341 T HA -0.108 4.240 4.350 -0.003 0.000 0.267 341 T C 2.132 176.703 174.700 -0.215 0.000 1.039 341 T CA 1.120 63.116 62.100 -0.173 0.000 1.142 341 T CB 0.004 68.776 68.868 -0.160 0.000 0.866 341 T HN 0.160 nan 8.240 nan 0.000 0.444 342 M N 0.281 119.629 119.600 -0.419 0.000 2.334 342 M HA 0.232 4.709 4.480 -0.003 0.000 0.266 342 M C 2.123 178.299 176.300 -0.205 0.000 1.082 342 M CA 0.684 55.708 55.300 -0.460 0.000 1.141 342 M CB -1.236 30.782 32.600 -0.970 0.000 1.380 342 M HN 0.180 nan 8.290 nan 0.000 0.440 343 L N 0.169 121.236 121.223 -0.261 0.000 2.109 343 L HA -0.140 4.198 4.340 -0.003 0.000 0.207 343 L C 1.988 179.093 176.870 0.392 0.000 1.086 343 L CA 2.247 57.227 54.840 0.234 0.000 0.760 343 L CB -0.458 41.728 42.059 0.212 0.000 0.910 343 L HN 0.600 nan 8.230 nan 0.000 0.437 344 H N -4.750 114.516 119.070 0.326 0.000 3.429 344 H HA 0.505 5.059 4.556 -0.003 0.000 0.230 344 H C 1.043 176.708 175.328 0.560 0.000 0.948 344 H CA 0.145 56.473 56.048 0.466 0.000 1.035 344 H CB -0.488 29.447 29.762 0.289 0.000 1.350 344 H HN 0.180 nan 8.280 nan 0.000 0.600 345 G N 1.472 110.424 108.800 0.254 0.000 2.601 345 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.261 345 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.261 345 G C 0.514 175.767 174.900 0.588 0.000 1.289 345 G CA 0.599 45.894 45.100 0.324 0.000 0.920 345 G HN 0.796 nan 8.290 nan 0.000 0.571 346 D N 0.190 120.788 120.400 0.330 0.000 2.340 346 D HA 0.370 5.008 4.640 -0.003 0.000 0.220 346 D C 1.773 178.052 176.300 -0.035 0.000 1.039 346 D CA 1.252 55.429 54.000 0.295 0.000 0.866 346 D CB -0.227 40.668 40.800 0.159 0.000 0.913 346 D HN 2.228 nan 8.370 nan 0.000 0.523 347 G N 0.004 108.575 108.800 -0.381 0.000 2.213 347 G HA2 -0.338 3.619 3.960 -0.003 0.000 0.236 347 G HA3 -0.338 3.619 3.960 -0.003 0.000 0.236 347 G C 1.169 175.423 174.900 -1.076 0.000 0.991 347 G CA 0.827 45.251 45.100 -1.127 0.000 0.629 347 G HN 0.613 nan 8.290 nan 0.000 0.517 348 T N -3.139 110.945 114.554 -0.783 0.000 3.037 348 T HA 0.265 4.613 4.350 -0.003 0.000 0.252 348 T C 1.169 175.617 174.700 -0.421 0.000 1.073 348 T CA 1.258 62.946 62.100 -0.687 0.000 1.091 348 T CB 0.116 68.723 68.868 -0.434 0.000 0.935 348 T HN 0.309 nan 8.240 nan 0.000 0.488 349 N N 0.925 119.416 118.700 -0.349 0.000 2.351 349 N HA 0.159 4.897 4.740 -0.003 0.000 0.254 349 N C -0.929 174.387 175.510 -0.324 0.000 1.241 349 N CA -0.311 52.572 53.050 -0.278 0.000 0.883 349 N CB 0.364 38.761 38.487 -0.151 0.000 1.202 349 N HN 0.164 nan 8.380 nan 0.000 0.512 350 R N 0.651 120.850 120.500 -0.501 0.000 2.574 350 R HA 0.161 4.498 4.340 -0.003 0.000 0.288 350 R C -1.235 174.695 176.300 -0.617 0.000 1.004 350 R CA -0.502 55.199 56.100 -0.664 0.000 0.895 350 R CB 1.291 30.835 30.300 -1.260 0.000 1.191 350 R HN 0.233 nan 8.270 nan 0.000 0.444 351 W N 5.585 126.609 121.300 -0.460 0.000 2.292 351 W HA 0.158 4.816 4.660 -0.003 0.000 0.352 351 W C -0.529 175.939 176.519 -0.085 0.000 0.962 351 W CA -0.606 56.614 57.345 -0.208 0.000 1.496 351 W CB 0.206 29.654 29.460 -0.021 0.000 1.381 351 W HN 0.596 nan 8.180 nan 0.000 0.363 352 F N 1.846 121.650 119.950 -0.243 0.000 2.293 352 F HA -0.187 4.339 4.527 -0.003 0.000 0.300 352 F C 2.035 177.864 175.800 0.049 0.000 1.086 352 F CA 1.302 59.283 58.000 -0.033 0.000 1.375 352 F CB -0.407 38.580 39.000 -0.021 0.000 1.045 352 F HN 0.164 nan 8.300 nan 0.000 0.516 353 D N 0.186 120.609 120.400 0.039 0.000 2.218 353 D HA -0.116 4.522 4.640 -0.003 0.000 0.204 353 D C 1.165 177.648 176.300 0.305 0.000 0.976 353 D CA 0.830 54.936 54.000 0.177 0.000 0.853 353 D CB -0.255 40.642 40.800 0.162 0.000 0.939 353 D HN 0.086 nan 8.370 nan 0.000 0.481 354 K N 0.605 121.234 120.400 0.382 0.000 2.380 354 K HA -0.018 4.300 4.320 -0.003 0.000 0.267 354 K C 1.460 178.223 176.600 0.271 0.000 0.990 354 K CA 0.186 56.685 56.287 0.353 0.000 0.946 354 K CB 0.757 33.467 32.500 0.350 0.000 0.937 354 K HN -0.087 nan 8.250 nan 0.000 0.491 355 S N 2.990 118.743 115.700 0.089 0.000 2.372 355 S HA -0.174 4.293 4.470 -0.003 0.000 0.227 355 S C 0.531 175.425 174.600 0.490 0.000 1.044 355 S CA 1.358 59.569 58.200 0.019 0.000 1.050 355 S CB -0.861 61.943 63.200 -0.659 0.000 0.901 355 S HN 0.580 nan 8.310 nan 0.000 0.447 356 F N -0.828 119.244 119.950 0.204 0.000 2.631 356 F HA 0.667 5.192 4.527 -0.004 0.000 0.308 356 F C -1.249 174.744 175.800 0.322 0.000 1.097 356 F CA -1.463 56.725 58.000 0.314 0.000 0.952 356 F CB 1.046 40.172 39.000 0.211 0.000 1.307 356 F HN -0.189 nan 8.300 nan 0.000 0.450 357 N N 2.600 121.593 118.700 0.489 0.000 2.424 357 N HA 0.388 5.126 4.740 -0.003 0.000 0.271 357 N C -1.735 174.083 175.510 0.513 0.000 0.985 357 N CA -0.528 52.736 53.050 0.358 0.000 0.921 357 N CB 2.394 41.010 38.487 0.214 0.000 1.149 357 N HN 0.649 nan 8.380 nan 0.000 0.492 358 L N 4.717 126.240 121.223 0.501 0.000 2.260 358 L HA 0.498 4.836 4.340 -0.003 0.000 0.289 358 L C -0.756 176.319 176.870 0.342 0.000 1.057 358 L CA -0.254 54.888 54.840 0.503 0.000 0.811 358 L CB 0.214 42.584 42.059 0.517 0.000 1.184 358 L HN 0.397 nan 8.230 nan 0.000 0.429 359 I N 5.728 126.476 120.570 0.296 0.000 2.354 359 I HA 0.461 4.629 4.170 -0.003 0.000 0.292 359 I C -0.758 175.449 176.117 0.149 0.000 0.989 359 I CA -0.693 60.707 61.300 0.167 0.000 1.188 359 I CB 1.778 39.845 38.000 0.112 0.000 1.342 359 I HN 0.229 nan 8.210 nan 0.000 0.457 360 V N 5.693 125.654 119.914 0.077 0.000 2.483 360 V HA 0.660 4.778 4.120 -0.003 0.000 0.297 360 V C 0.361 176.428 176.094 -0.046 0.000 1.027 360 V CA -0.574 61.751 62.300 0.042 0.000 0.855 360 V CB 1.344 33.197 31.823 0.051 0.000 0.995 360 V HN 0.865 nan 8.190 nan 0.000 0.424 361 A N 2.919 125.695 122.820 -0.073 0.000 2.257 361 A HA 0.534 4.852 4.320 -0.003 0.000 0.290 361 A C 1.075 178.588 177.584 -0.118 0.000 1.201 361 A CA -0.166 51.762 52.037 -0.182 0.000 0.863 361 A CB 0.407 19.294 19.000 -0.188 0.000 1.256 361 A HN 0.891 nan 8.150 nan 0.000 0.506 362 E N -0.821 119.298 120.200 -0.134 0.000 2.274 362 E HA -0.165 4.183 4.350 -0.003 0.000 0.194 362 E C 0.212 176.806 176.600 -0.010 0.000 0.996 362 E CA 1.258 57.624 56.400 -0.057 0.000 0.840 362 E CB 0.014 29.696 29.700 -0.030 0.000 0.772 362 E HN 0.724 nan 8.360 nan 0.000 0.491 363 D N -1.699 118.706 120.400 0.008 0.000 2.325 363 D HA 0.095 4.733 4.640 -0.003 0.000 0.225 363 D C 1.128 177.447 176.300 0.033 0.000 1.096 363 D CA 0.579 54.598 54.000 0.031 0.000 0.844 363 D CB 0.332 41.166 40.800 0.056 0.000 0.925 363 D HN 0.194 nan 8.370 nan 0.000 0.513 364 G N -0.170 108.641 108.800 0.018 0.000 2.179 364 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.260 364 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.260 364 G C 0.465 175.398 174.900 0.055 0.000 0.977 364 G CA 0.318 45.435 45.100 0.029 0.000 0.641 364 G HN 0.430 nan 8.290 nan 0.000 0.533 365 T N 1.531 116.122 114.554 0.063 0.000 2.871 365 T HA 0.500 4.847 4.350 -0.003 0.000 0.296 365 T C 0.561 175.334 174.700 0.122 0.000 0.998 365 T CA 1.062 63.223 62.100 0.101 0.000 1.162 365 T CB 1.235 70.153 68.868 0.083 0.000 0.947 365 T HN 1.499 nan 8.240 nan 0.000 0.536 366 A N 2.366 125.321 122.820 0.225 0.000 2.423 366 A HA 0.969 5.287 4.320 -0.003 0.000 0.304 366 A C -0.551 177.358 177.584 0.542 0.000 1.104 366 A CA -0.674 51.557 52.037 0.324 0.000 0.757 366 A CB 1.749 20.894 19.000 0.243 0.000 1.313 366 A HN 1.148 nan 8.150 nan 0.000 0.423 367 A N -0.042 123.086 122.820 0.514 0.000 2.610 367 A HA 0.679 4.997 4.320 -0.003 0.000 0.291 367 A C -1.594 176.279 177.584 0.483 0.000 1.086 367 A CA -0.398 51.915 52.037 0.461 0.000 0.677 367 A CB 1.064 20.259 19.000 0.324 0.000 1.278 367 A HN 1.425 nan 8.150 nan 0.000 0.414 368 V N 2.945 123.122 119.914 0.438 0.000 2.357 368 V HA 0.388 4.506 4.120 -0.003 0.000 0.284 368 V C -0.326 176.081 176.094 0.522 0.000 1.018 368 V CA -0.452 62.136 62.300 0.479 0.000 0.841 368 V CB 1.207 33.252 31.823 0.371 0.000 0.991 368 V HN 0.904 nan 8.190 nan 0.000 0.437 369 H N 6.299 125.641 119.070 0.452 0.000 2.467 369 H HA 0.581 5.135 4.556 -0.004 0.000 0.326 369 H C -1.342 174.279 175.328 0.488 0.000 1.094 369 H CA -0.665 55.630 56.048 0.410 0.000 1.253 369 H CB 1.564 31.525 29.762 0.331 0.000 1.439 369 H HN 0.578 nan 8.280 nan 0.000 0.479 370 F N 2.291 122.229 119.950 -0.019 0.000 2.576 370 F HA 0.380 4.905 4.527 -0.003 0.000 0.313 370 F C -0.387 175.440 175.800 0.046 0.000 1.078 370 F CA -1.217 56.876 58.000 0.154 0.000 0.921 370 F CB 1.257 40.325 39.000 0.113 0.000 1.232 370 F HN 0.304 nan 8.300 nan 0.000 0.459 371 E N 2.163 122.614 120.200 0.418 0.000 2.290 371 E HA 0.003 4.351 4.350 -0.003 0.000 0.277 371 E C 0.050 176.718 176.600 0.112 0.000 1.035 371 E CA 0.199 56.767 56.400 0.280 0.000 0.873 371 E CB 0.358 30.308 29.700 0.417 0.000 1.029 371 E HN 0.829 nan 8.360 nan 0.000 0.419 372 H N 2.800 121.742 119.070 -0.212 0.000 2.502 372 H HA -0.049 4.505 4.556 -0.003 0.000 0.283 372 H C 1.941 176.713 175.328 -0.928 0.000 1.015 372 H CA 1.364 57.106 56.048 -0.509 0.000 1.298 372 H CB 0.366 29.846 29.762 -0.468 0.000 1.411 372 H HN 0.524 nan 8.280 nan 0.000 0.556 373 S N 0.584 115.964 115.700 -0.533 0.000 2.400 373 S HA -0.133 4.335 4.470 -0.003 0.000 0.232 373 S C 2.095 176.651 174.600 -0.073 0.000 1.025 373 S CA 1.242 59.148 58.200 -0.490 0.000 0.993 373 S CB -0.754 62.417 63.200 -0.048 0.000 0.808 373 S HN 0.720 nan 8.310 nan 0.000 0.478 374 W N 1.775 123.083 121.300 0.013 0.000 2.812 374 W HA 0.541 5.199 4.660 -0.004 0.000 0.263 374 W C 0.513 177.087 176.519 0.092 0.000 1.284 374 W CA -0.003 57.424 57.345 0.136 0.000 1.430 374 W CB -0.647 28.816 29.460 0.005 0.000 1.088 374 W HN 0.410 nan 8.180 nan 0.000 0.623 375 G N 0.525 108.720 108.800 -1.008 0.000 2.725 375 G HA2 0.455 4.413 3.960 -0.003 0.000 0.288 375 G HA3 0.455 4.413 3.960 -0.003 0.000 0.288 375 G C -1.863 172.677 174.900 -0.599 0.000 1.399 375 G CA -0.523 43.857 45.100 -1.199 0.000 0.859 375 G HN -0.092 nan 8.290 nan 0.000 0.479 376 D N -1.535 118.561 120.400 -0.507 0.000 2.552 376 D HA 0.399 5.037 4.640 -0.003 0.000 0.239 376 D C 1.309 177.393 176.300 -0.359 0.000 1.139 376 D CA 0.035 53.903 54.000 -0.220 0.000 0.914 376 D CB 2.180 42.937 40.800 -0.072 0.000 1.461 376 D HN 0.523 nan 8.370 nan 0.000 0.462 377 G N 0.112 108.798 108.800 -0.190 0.000 2.505 377 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.220 377 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.220 377 G C 1.451 176.205 174.900 -0.244 0.000 1.145 377 G CA 0.935 45.891 45.100 -0.239 0.000 0.761 377 G HN 0.332 nan 8.290 nan 0.000 0.571 378 V N 1.089 120.910 119.914 -0.154 0.000 2.343 378 V HA -0.024 4.094 4.120 -0.003 0.000 0.247 378 V C 3.110 179.163 176.094 -0.068 0.000 1.051 378 V CA 2.629 64.881 62.300 -0.079 0.000 1.036 378 V CB -0.558 31.254 31.823 -0.019 0.000 0.654 378 V HN 0.465 nan 8.190 nan 0.000 0.451 379 A N -0.769 121.951 122.820 -0.165 0.000 1.872 379 A HA -0.086 4.232 4.320 -0.003 0.000 0.214 379 A C 2.291 179.654 177.584 -0.369 0.000 1.187 379 A CA 1.793 53.655 52.037 -0.292 0.000 0.614 379 A CB -0.718 18.009 19.000 -0.456 0.000 0.826 379 A HN 0.419 nan 8.150 nan 0.000 0.442 380 V N -0.107 119.512 119.914 -0.493 0.000 2.392 380 V HA -0.233 3.885 4.120 -0.003 0.000 0.249 380 V C 2.483 178.433 176.094 -0.240 0.000 1.059 380 V CA 1.908 63.905 62.300 -0.505 0.000 1.051 380 V CB -0.799 30.416 31.823 -1.013 0.000 0.658 380 V HN 0.549 nan 8.190 nan 0.000 0.455 381 L N 0.362 121.453 121.223 -0.220 0.000 2.056 381 L HA -0.110 4.228 4.340 -0.003 0.000 0.207 381 L C 2.540 179.458 176.870 0.079 0.000 1.078 381 L CA 1.989 56.767 54.840 -0.105 0.000 0.749 381 L CB -0.720 41.263 42.059 -0.127 0.000 0.901 381 L HN 0.250 nan 8.230 nan 0.000 0.433 382 R N -0.819 119.756 120.500 0.124 0.000 2.073 382 R HA -0.247 4.091 4.340 -0.003 0.000 0.234 382 R C 2.226 178.709 176.300 0.305 0.000 1.134 382 R CA 2.090 58.362 56.100 0.286 0.000 0.952 382 R CB -1.194 29.384 30.300 0.463 0.000 0.850 382 R HN 0.405 nan 8.270 nan 0.000 0.433 383 F N 0.206 120.121 119.950 -0.058 0.000 2.065 383 F HA -0.192 4.333 4.527 -0.003 0.000 0.298 383 F C 1.883 177.566 175.800 -0.195 0.000 1.112 383 F CA 1.875 59.541 58.000 -0.556 0.000 1.212 383 F CB -0.922 37.578 39.000 -0.834 0.000 0.975 383 F HN 0.124 nan 8.300 nan 0.000 0.476 384 F N 1.520 121.259 119.950 -0.353 0.000 2.069 384 F HA -0.295 4.230 4.527 -0.003 0.000 0.298 384 F C 2.312 178.103 175.800 -0.016 0.000 1.113 384 F CA 2.275 60.112 58.000 -0.271 0.000 1.214 384 F CB -0.712 38.117 39.000 -0.285 0.000 0.978 384 F HN -0.021 nan 8.300 nan 0.000 0.474 385 N N 0.448 119.298 118.700 0.251 0.000 2.120 385 N HA -0.159 4.579 4.740 -0.003 0.000 0.188 385 N C 1.777 177.410 175.510 0.206 0.000 1.024 385 N CA 1.505 54.706 53.050 0.251 0.000 0.852 385 N CB -0.523 38.108 38.487 0.241 0.000 1.003 385 N HN 0.380 nan 8.380 nan 0.000 0.424 386 E N 0.657 120.974 120.200 0.193 0.000 2.077 386 E HA -0.068 4.280 4.350 -0.003 0.000 0.193 386 E C 2.187 178.846 176.600 0.099 0.000 0.989 386 E CA 0.509 57.047 56.400 0.229 0.000 0.800 386 E CB -0.455 29.543 29.700 0.496 0.000 0.746 386 E HN 0.113 nan 8.360 nan 0.000 0.452 387 V N 1.285 121.144 119.914 -0.092 0.000 2.343 387 V HA -0.234 3.884 4.120 -0.003 0.000 0.247 387 V C 2.171 178.163 176.094 -0.170 0.000 1.051 387 V CA 1.745 63.916 62.300 -0.215 0.000 1.036 387 V CB -0.594 30.899 31.823 -0.550 0.000 0.654 387 V HN 0.140 nan 8.190 nan 0.000 0.451 388 F N 1.263 121.088 119.950 -0.209 0.000 2.102 388 F HA -0.188 4.337 4.527 -0.003 0.000 0.298 388 F C 2.658 178.392 175.800 -0.110 0.000 1.105 388 F CA 2.304 60.186 58.000 -0.197 0.000 1.239 388 F CB -0.321 38.653 39.000 -0.044 0.000 0.991 388 F HN -0.043 nan 8.300 nan 0.000 0.474 389 R N 0.186 120.698 120.500 0.020 0.000 2.073 389 R HA -0.207 4.131 4.340 -0.003 0.000 0.234 389 R C 2.029 178.250 176.300 -0.131 0.000 1.134 389 R CA 2.234 58.306 56.100 -0.047 0.000 0.952 389 R CB -0.878 29.478 30.300 0.093 0.000 0.850 389 R HN 0.380 nan 8.270 nan 0.000 0.433 390 D N -0.201 120.153 120.400 -0.077 0.000 2.117 390 D HA -0.132 4.506 4.640 -0.003 0.000 0.198 390 D C 1.935 178.156 176.300 -0.132 0.000 0.982 390 D CA 1.832 55.793 54.000 -0.064 0.000 0.828 390 D CB 0.053 40.855 40.800 0.003 0.000 0.967 390 D HN 0.362 nan 8.370 nan 0.000 0.464 391 S N -1.484 114.093 115.700 -0.205 0.000 2.428 391 S HA -0.120 4.348 4.470 -0.003 0.000 0.230 391 S C 2.017 176.441 174.600 -0.294 0.000 1.014 391 S CA 1.500 59.565 58.200 -0.225 0.000 0.957 391 S CB -0.647 62.389 63.200 -0.272 0.000 0.784 391 S HN 0.414 nan 8.310 nan 0.000 0.499 392 T N -1.160 113.143 114.554 -0.419 0.000 3.039 392 T HA 0.191 4.538 4.350 -0.003 0.000 0.250 392 T C 1.879 176.372 174.700 -0.346 0.000 1.052 392 T CA 0.237 62.061 62.100 -0.459 0.000 1.125 392 T CB -0.340 68.116 68.868 -0.688 0.000 0.908 392 T HN 0.416 nan 8.240 nan 0.000 0.473 393 Q N 1.570 121.215 119.800 -0.258 0.000 2.163 393 Q HA 0.087 4.425 4.340 -0.003 0.000 0.198 393 Q C 0.706 176.625 176.000 -0.134 0.000 0.954 393 Q CA 1.292 56.994 55.803 -0.169 0.000 0.851 393 Q CB 0.308 28.983 28.738 -0.105 0.000 0.928 393 Q HN 0.693 nan 8.270 nan 0.000 0.459 394 T N -0.409 114.077 114.554 -0.114 0.000 3.514 394 T HA 0.324 4.671 4.350 -0.003 0.000 0.259 394 T C -2.736 171.925 174.700 -0.064 0.000 1.466 394 T CA -1.701 60.356 62.100 -0.071 0.000 1.562 394 T CB 0.636 69.488 68.868 -0.028 0.000 0.924 394 T HN -0.081 nan 8.240 nan 0.000 0.678 395 P HA 0.239 nan 4.420 nan 0.000 0.265 395 P C 1.110 178.424 177.300 0.023 0.000 1.193 395 P CA -0.131 62.951 63.100 -0.030 0.000 0.765 395 P CB 0.934 32.638 31.700 0.006 0.000 0.823 396 A N 4.744 127.579 122.820 0.026 0.000 1.902 396 A HA -0.049 4.269 4.320 -0.003 0.000 0.217 396 A C 1.355 178.961 177.584 0.036 0.000 1.181 396 A CA 1.481 53.534 52.037 0.027 0.000 0.623 396 A CB -0.879 18.136 19.000 0.025 0.000 0.818 396 A HN 0.735 nan 8.150 nan 0.000 0.443 397 I N -4.393 116.210 120.570 0.056 0.000 3.145 397 I HA 0.697 4.865 4.170 -0.003 0.000 0.313 397 I C -0.197 175.966 176.117 0.077 0.000 1.122 397 I CA -0.465 60.858 61.300 0.039 0.000 0.987 397 I CB 2.240 40.239 38.000 -0.002 0.000 1.236 397 I HN 0.095 nan 8.210 nan 0.000 0.453 398 T N -1.393 113.154 114.554 -0.011 0.000 2.949 398 T HA 0.597 4.945 4.350 -0.003 0.000 0.287 398 T C -2.283 172.237 174.700 -0.301 0.000 1.034 398 T CA -1.985 60.024 62.100 -0.152 0.000 1.018 398 T CB 1.576 70.404 68.868 -0.066 0.000 1.135 398 T HN 0.514 nan 8.240 nan 0.000 0.532 399 P HA 0.081 nan 4.420 nan 0.000 0.234 399 P C 0.633 177.816 177.300 -0.196 0.000 1.167 399 P CA 0.671 63.559 63.100 -0.352 0.000 0.763 399 P CB 0.017 31.468 31.700 -0.415 0.000 0.835 400 Q N -1.646 118.057 119.800 -0.161 0.000 2.247 400 Q HA 0.182 4.520 4.340 -0.003 0.000 0.211 400 Q C 0.405 176.361 176.000 -0.074 0.000 0.861 400 Q CA 0.039 55.784 55.803 -0.097 0.000 0.949 400 Q CB -0.042 28.652 28.738 -0.073 0.000 1.115 400 Q HN 0.005 nan 8.270 nan 0.000 0.507 401 S N 1.648 117.301 115.700 -0.078 0.000 2.558 401 S HA 0.012 4.480 4.470 -0.003 0.000 0.288 401 S C 0.020 174.587 174.600 -0.056 0.000 1.318 401 S CA 0.028 58.193 58.200 -0.057 0.000 1.056 401 S CB 0.400 63.569 63.200 -0.052 0.000 0.853 401 S HN 0.189 nan 8.310 nan 0.000 0.505 402 Q N 2.789 122.561 119.800 -0.048 0.000 2.322 402 Q HA 0.286 4.623 4.340 -0.003 0.000 0.256 402 Q C -2.355 173.612 176.000 -0.056 0.000 0.960 402 Q CA -2.063 53.711 55.803 -0.048 0.000 0.934 402 Q CB 1.061 29.775 28.738 -0.040 0.000 1.200 402 Q HN 0.371 nan 8.270 nan 0.000 0.435 403 P HA 0.006 nan 4.420 nan 0.000 0.269 403 P C -0.896 176.354 177.300 -0.084 0.000 1.209 403 P CA 0.016 63.066 63.100 -0.083 0.000 0.776 403 P CB 0.549 32.198 31.700 -0.085 0.000 0.876 404 A N 2.752 125.508 122.820 -0.107 0.000 2.425 404 A HA 0.438 4.756 4.320 -0.003 0.000 0.242 404 A C 0.493 178.022 177.584 -0.092 0.000 1.077 404 A CA -0.012 51.968 52.037 -0.096 0.000 0.781 404 A CB -0.385 18.548 19.000 -0.111 0.000 1.020 404 A HN 0.592 nan 8.150 nan 0.000 0.494 405 A N 2.119 124.899 122.820 -0.067 0.000 2.476 405 A HA 0.512 4.829 4.320 -0.003 0.000 0.275 405 A C 0.789 178.338 177.584 -0.059 0.000 1.133 405 A CA 0.659 52.662 52.037 -0.057 0.000 0.797 405 A CB -0.977 17.998 19.000 -0.042 0.000 1.081 405 A HN 1.632 nan 8.150 nan 0.000 0.510 406 T N -0.122 114.395 114.554 -0.062 0.000 2.916 406 T HA 0.533 4.881 4.350 -0.003 0.000 0.292 406 T C -0.553 174.118 174.700 -0.048 0.000 1.064 406 T CA -0.986 61.089 62.100 -0.041 0.000 1.011 406 T CB 1.514 70.370 68.868 -0.019 0.000 1.152 406 T HN 0.386 nan 8.240 nan 0.000 0.510 407 N N 1.030 119.701 118.700 -0.048 0.000 2.609 407 N HA 0.222 4.960 4.740 -0.003 0.000 0.234 407 N C 1.242 176.651 175.510 -0.168 0.000 1.001 407 N CA -0.247 52.746 53.050 -0.095 0.000 0.926 407 N CB 1.115 39.557 38.487 -0.075 0.000 1.130 407 N HN 0.744 nan 8.380 nan 0.000 0.510 408 S N 1.065 116.590 115.700 -0.291 0.000 2.474 408 S HA -0.137 4.331 4.470 -0.003 0.000 0.235 408 S C 1.743 176.012 174.600 -0.551 0.000 0.997 408 S CA 1.105 58.969 58.200 -0.561 0.000 0.949 408 S CB -0.097 62.461 63.200 -1.069 0.000 0.766 408 S HN 0.444 nan 8.310 nan 0.000 0.517 409 S N 1.446 116.938 115.700 -0.346 0.000 2.425 409 S HA 0.294 4.762 4.470 -0.003 0.000 0.225 409 S C 1.901 176.417 174.600 -0.139 0.000 1.024 409 S CA 0.531 58.613 58.200 -0.197 0.000 0.951 409 S CB -0.529 62.602 63.200 -0.114 0.000 0.796 409 S HN 0.723 nan 8.310 nan 0.000 0.498 410 A N 0.219 122.956 122.820 -0.139 0.000 2.123 410 A HA 0.318 4.636 4.320 -0.003 0.000 0.214 410 A C 2.107 179.620 177.584 -0.118 0.000 1.152 410 A CA 1.107 53.084 52.037 -0.100 0.000 0.728 410 A CB -0.306 18.649 19.000 -0.075 0.000 0.814 410 A HN 0.533 nan 8.150 nan 0.000 0.464 411 S N -1.524 114.056 115.700 -0.201 0.000 2.539 411 S HA 0.255 4.723 4.470 -0.003 0.000 0.226 411 S C 0.169 174.585 174.600 -0.307 0.000 1.054 411 S CA 0.053 58.090 58.200 -0.271 0.000 0.910 411 S CB 0.660 63.618 63.200 -0.404 0.000 0.818 411 S HN 0.140 nan 8.310 nan 0.000 0.490 412 V N 2.596 122.341 119.914 -0.282 0.000 2.444 412 V HA 0.410 4.527 4.120 -0.003 0.000 0.294 412 V C -0.407 175.720 176.094 0.056 0.000 1.022 412 V CA -0.837 61.420 62.300 -0.072 0.000 0.850 412 V CB 1.700 33.487 31.823 -0.060 0.000 0.992 412 V HN 0.261 nan 8.190 nan 0.000 0.426 413 E N 2.893 123.156 120.200 0.105 0.000 2.197 413 E HA 0.399 4.747 4.350 -0.003 0.000 0.281 413 E C -0.670 176.021 176.600 0.151 0.000 0.995 413 E CA -0.477 55.968 56.400 0.075 0.000 0.808 413 E CB 1.251 30.945 29.700 -0.011 0.000 1.093 413 E HN 0.675 nan 8.360 nan 0.000 0.394 414 T N 5.282 119.912 114.554 0.126 0.000 2.749 414 T HA 0.258 4.605 4.350 -0.003 0.000 0.295 414 T C 0.247 174.900 174.700 -0.077 0.000 0.936 414 T CA -0.437 61.665 62.100 0.003 0.000 1.060 414 T CB 0.232 69.106 68.868 0.011 0.000 0.904 414 T HN 0.386 nan 8.240 nan 0.000 0.500 415 L N 3.372 124.517 121.223 -0.129 0.000 2.395 415 L HA 0.455 4.793 4.340 -0.003 0.000 0.269 415 L C 0.741 177.466 176.870 -0.243 0.000 1.133 415 L CA -0.525 54.175 54.840 -0.232 0.000 0.812 415 L CB 0.828 42.695 42.059 -0.320 0.000 1.125 415 L HN 0.695 nan 8.230 nan 0.000 0.452 416 S N 1.399 116.902 115.700 -0.328 0.000 2.500 416 S HA 0.691 5.159 4.470 -0.003 0.000 0.301 416 S C -0.885 173.495 174.600 -0.367 0.000 1.092 416 S CA -0.769 57.306 58.200 -0.210 0.000 1.030 416 S CB 1.269 64.409 63.200 -0.099 0.000 1.031 416 S HN 0.280 nan 8.310 nan 0.000 0.483 417 F N 1.481 121.373 119.950 -0.096 0.000 2.443 417 F HA 0.422 4.947 4.527 -0.003 0.000 0.335 417 F C 0.555 176.334 175.800 -0.034 0.000 1.104 417 F CA -0.897 57.053 58.000 -0.084 0.000 1.013 417 F CB 1.367 40.307 39.000 -0.100 0.000 1.136 417 F HN 0.597 nan 8.300 nan 0.000 0.470 418 N N 4.033 122.816 118.700 0.137 0.000 2.402 418 N HA 0.347 5.085 4.740 -0.003 0.000 0.252 418 N C -1.327 174.247 175.510 0.107 0.000 1.118 418 N CA -0.264 52.841 53.050 0.090 0.000 0.945 418 N CB 0.526 39.039 38.487 0.044 0.000 1.147 418 N HN 0.374 nan 8.380 nan 0.000 0.495 419 L N 2.126 123.395 121.223 0.076 0.000 2.280 419 L HA 0.346 4.684 4.340 -0.003 0.000 0.287 419 L C 0.751 177.613 176.870 -0.013 0.000 1.023 419 L CA -0.790 54.065 54.840 0.026 0.000 0.819 419 L CB 1.006 43.054 42.059 -0.018 0.000 1.212 419 L HN 0.542 nan 8.230 nan 0.000 0.420 420 S N 1.676 117.376 115.700 -0.000 0.000 2.617 420 S HA 0.189 4.657 4.470 -0.003 0.000 0.259 420 S C 1.388 175.943 174.600 -0.075 0.000 1.301 420 S CA -0.068 58.126 58.200 -0.011 0.000 0.984 420 S CB 1.267 64.485 63.200 0.030 0.000 0.954 420 S HN 0.736 nan 8.310 nan 0.000 0.572 421 G N 0.343 109.104 108.800 -0.065 0.000 2.442 421 G HA2 -0.025 3.933 3.960 -0.003 0.000 0.219 421 G HA3 -0.025 3.933 3.960 -0.003 0.000 0.219 421 G C 1.549 176.388 174.900 -0.102 0.000 1.141 421 G CA 0.801 45.843 45.100 -0.097 0.000 0.763 421 G HN 1.105 nan 8.290 nan 0.000 0.554 422 A N 0.398 123.181 122.820 -0.061 0.000 1.933 422 A HA 0.122 4.440 4.320 -0.003 0.000 0.218 422 A C 2.345 179.896 177.584 -0.054 0.000 1.175 422 A CA 1.082 53.090 52.037 -0.048 0.000 0.628 422 A CB -0.319 18.664 19.000 -0.029 0.000 0.814 422 A HN 0.305 nan 8.150 nan 0.000 0.444 423 L N -0.397 120.791 121.223 -0.059 0.000 2.056 423 L HA -0.120 4.218 4.340 -0.003 0.000 0.207 423 L C 2.328 179.110 176.870 -0.147 0.000 1.078 423 L CA 1.906 56.711 54.840 -0.059 0.000 0.749 423 L CB -1.028 41.017 42.059 -0.024 0.000 0.901 423 L HN 0.459 nan 8.230 nan 0.000 0.433 424 K N -0.305 119.915 120.400 -0.301 0.000 2.057 424 K HA -0.153 4.164 4.320 -0.003 0.000 0.207 424 K C 2.135 178.554 176.600 -0.301 0.000 1.049 424 K CA 1.474 57.383 56.287 -0.630 0.000 0.931 424 K CB -0.158 31.697 32.500 -1.075 0.000 0.714 424 K HN 0.275 nan 8.250 nan 0.000 0.440 425 A N 1.184 123.903 122.820 -0.169 0.000 1.908 425 A HA -0.119 4.198 4.320 -0.003 0.000 0.218 425 A C 2.410 179.976 177.584 -0.030 0.000 1.181 425 A CA 2.017 54.017 52.037 -0.061 0.000 0.627 425 A CB -1.246 17.725 19.000 -0.048 0.000 0.818 425 A HN 0.446 nan 8.150 nan 0.000 0.445 426 G N 0.053 108.832 108.800 -0.034 0.000 2.421 426 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.216 426 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.216 426 G C 1.530 176.426 174.900 -0.007 0.000 1.171 426 G CA 1.140 46.236 45.100 -0.006 0.000 0.775 426 G HN 0.475 nan 8.290 nan 0.000 0.543 427 I N 0.797 121.369 120.570 0.003 0.000 2.163 427 I HA -0.199 3.969 4.170 -0.003 0.000 0.243 427 I C 3.032 179.135 176.117 -0.023 0.000 1.085 427 I CA 1.618 62.942 61.300 0.041 0.000 1.347 427 I CB -0.561 37.541 38.000 0.170 0.000 1.044 427 I HN 0.098 nan 8.210 nan 0.000 0.408 428 T N 0.651 115.235 114.554 0.050 0.000 2.684 428 T HA -0.199 4.148 4.350 -0.003 0.000 0.267 428 T C 2.040 176.695 174.700 -0.075 0.000 1.036 428 T CA 1.580 63.683 62.100 0.005 0.000 1.148 428 T CB -0.374 68.555 68.868 0.101 0.000 0.863 428 T HN 0.499 nan 8.240 nan 0.000 0.436 429 A N 1.385 124.179 122.820 -0.043 0.000 1.902 429 A HA 0.152 4.470 4.320 -0.003 0.000 0.217 429 A C 2.654 180.203 177.584 -0.058 0.000 1.181 429 A CA 1.864 53.876 52.037 -0.041 0.000 0.623 429 A CB -1.129 17.861 19.000 -0.017 0.000 0.818 429 A HN 0.509 nan 8.150 nan 0.000 0.443 430 A N 0.076 122.853 122.820 -0.072 0.000 1.883 430 A HA -0.218 4.100 4.320 -0.003 0.000 0.217 430 A C 2.140 179.646 177.584 -0.130 0.000 1.186 430 A CA 2.191 54.190 52.037 -0.064 0.000 0.624 430 A CB -0.522 18.449 19.000 -0.048 0.000 0.822 430 A HN 0.600 nan 8.150 nan 0.000 0.444 431 K N -0.374 119.771 120.400 -0.425 0.000 2.063 431 K HA -0.245 4.073 4.320 -0.003 0.000 0.208 431 K C 2.013 178.501 176.600 -0.187 0.000 1.048 431 K CA 1.919 57.781 56.287 -0.708 0.000 0.928 431 K CB -0.171 31.681 32.500 -1.079 0.000 0.713 431 K HN 0.416 nan 8.250 nan 0.000 0.442 432 E N 1.096 121.220 120.200 -0.126 0.000 2.077 432 E HA -0.200 4.148 4.350 -0.003 0.000 0.193 432 E C 1.901 178.498 176.600 -0.005 0.000 0.989 432 E CA 1.584 57.956 56.400 -0.047 0.000 0.800 432 E CB -0.029 29.645 29.700 -0.044 0.000 0.746 432 E HN 0.309 nan 8.360 nan 0.000 0.452 433 K N -0.769 119.632 120.400 0.002 0.000 2.026 433 K HA -0.186 4.132 4.320 -0.003 0.000 0.208 433 K C 2.135 178.760 176.600 0.042 0.000 1.048 433 K CA 1.502 57.797 56.287 0.013 0.000 0.929 433 K CB -0.428 32.082 32.500 0.018 0.000 0.713 433 K HN 0.232 nan 8.250 nan 0.000 0.439 434 F N 2.236 122.161 119.950 -0.041 0.000 2.075 434 F HA -0.229 4.296 4.527 -0.004 0.000 0.297 434 F C 1.732 177.524 175.800 -0.013 0.000 1.113 434 F CA 1.945 59.944 58.000 -0.002 0.000 1.218 434 F CB -0.193 38.877 39.000 0.115 0.000 0.984 434 F HN 0.131 nan 8.300 nan 0.000 0.472 435 D N -0.446 120.081 120.400 0.212 0.000 2.144 435 D HA -0.147 4.491 4.640 -0.003 0.000 0.199 435 D C 2.302 178.574 176.300 -0.047 0.000 0.984 435 D CA 1.878 55.935 54.000 0.097 0.000 0.834 435 D CB -0.724 40.147 40.800 0.118 0.000 0.955 435 D HN 0.297 nan 8.370 nan 0.000 0.465 436 T N 0.071 114.598 114.554 -0.045 0.000 2.737 436 T HA -0.092 4.256 4.350 -0.003 0.000 0.265 436 T C 2.010 176.648 174.700 -0.103 0.000 1.038 436 T CA 1.633 63.695 62.100 -0.062 0.000 1.144 436 T CB -0.408 68.431 68.868 -0.048 0.000 0.866 436 T HN 0.153 nan 8.240 nan 0.000 0.434 437 T N 1.878 116.342 114.554 -0.150 0.000 2.708 437 T HA -0.063 4.285 4.350 -0.003 0.000 0.266 437 T C 2.180 176.757 174.700 -0.205 0.000 1.037 437 T CA 0.900 62.895 62.100 -0.176 0.000 1.146 437 T CB -0.590 68.150 68.868 -0.212 0.000 0.865 437 T HN 0.120 nan 8.240 nan 0.000 0.435 438 V N 1.636 121.316 119.914 -0.390 0.000 2.392 438 V HA -0.184 3.934 4.120 -0.003 0.000 0.249 438 V C 2.493 178.460 176.094 -0.211 0.000 1.059 438 V CA 1.559 63.577 62.300 -0.470 0.000 1.051 438 V CB -0.546 30.814 31.823 -0.771 0.000 0.658 438 V HN 0.449 nan 8.190 nan 0.000 0.455 439 K N 0.288 120.605 120.400 -0.138 0.000 2.211 439 K HA -0.206 4.112 4.320 -0.003 0.000 0.204 439 K C 2.000 178.588 176.600 -0.019 0.000 1.047 439 K CA 1.857 58.103 56.287 -0.068 0.000 0.935 439 K CB -0.179 32.292 32.500 -0.049 0.000 0.728 439 K HN 0.722 nan 8.250 nan 0.000 0.452 440 T N -1.324 113.232 114.554 0.004 0.000 3.100 440 T HA 0.049 4.397 4.350 -0.003 0.000 0.253 440 T C 0.470 175.257 174.700 0.144 0.000 1.118 440 T CA -0.315 61.833 62.100 0.079 0.000 1.058 440 T CB 0.088 69.013 68.868 0.094 0.000 0.953 440 T HN 0.010 nan 8.240 nan 0.000 0.515 441 L N 2.185 123.467 121.223 0.099 0.000 2.292 441 L HA 0.616 4.954 4.340 -0.003 0.000 0.284 441 L C -0.647 176.317 176.870 0.156 0.000 1.065 441 L CA -0.118 54.758 54.840 0.060 0.000 0.806 441 L CB 1.528 43.616 42.059 0.048 0.000 1.175 441 L HN 0.052 nan 8.230 nan 0.000 0.431 442 S N 5.487 121.230 115.700 0.072 0.000 2.536 442 S HA 0.787 5.255 4.470 -0.003 0.000 0.298 442 S C -0.732 173.881 174.600 0.022 0.000 1.083 442 S CA -0.471 57.803 58.200 0.123 0.000 0.995 442 S CB 1.389 64.645 63.200 0.093 0.000 1.058 442 S HN 0.500 nan 8.310 nan 0.000 0.488 443 I N 1.906 122.487 120.570 0.017 0.000 2.656 443 I HA 0.581 4.749 4.170 -0.003 0.000 0.292 443 I C -1.117 174.998 176.117 -0.004 0.000 1.144 443 I CA -0.533 60.719 61.300 -0.079 0.000 1.038 443 I CB 2.412 40.264 38.000 -0.247 0.000 1.244 443 I HN 0.468 nan 8.210 nan 0.000 0.420 444 D N 2.358 122.754 120.400 -0.008 0.000 2.639 444 D HA 0.625 5.263 4.640 -0.003 0.000 0.271 444 D C -1.426 174.877 176.300 0.005 0.000 1.254 444 D CA -0.114 53.894 54.000 0.013 0.000 0.810 444 D CB 2.423 43.231 40.800 0.014 0.000 1.351 444 D HN 0.584 nan 8.370 nan 0.000 0.427 445 S N -0.289 115.426 115.700 0.024 0.000 2.632 445 S HA 0.882 5.350 4.470 -0.003 0.000 0.289 445 S C -0.470 174.160 174.600 0.051 0.000 1.115 445 S CA -0.802 57.426 58.200 0.047 0.000 0.889 445 S CB 1.252 64.502 63.200 0.084 0.000 1.116 445 S HN 0.554 nan 8.310 nan 0.000 0.486 446 I N -1.460 119.163 120.570 0.088 0.000 2.785 446 I HA 0.654 4.822 4.170 -0.003 0.000 0.302 446 I C -1.229 175.009 176.117 0.201 0.000 1.069 446 I CA -1.088 60.277 61.300 0.108 0.000 1.045 446 I CB 2.159 40.209 38.000 0.083 0.000 1.236 446 I HN 0.644 nan 8.210 nan 0.000 0.429 447 Q N 3.811 123.722 119.800 0.186 0.000 2.394 447 Q HA 0.378 4.716 4.340 -0.003 0.000 0.261 447 Q C -1.516 174.628 176.000 0.240 0.000 1.023 447 Q CA -0.504 55.462 55.803 0.272 0.000 0.720 447 Q CB 2.345 31.078 28.738 -0.007 0.000 1.241 447 Q HN 0.645 nan 8.270 nan 0.000 0.483 448 F N 2.118 122.176 119.950 0.180 0.000 2.444 448 F HA 0.144 4.670 4.527 -0.003 0.000 0.360 448 F C 0.854 176.688 175.800 0.057 0.000 1.106 448 F CA 0.172 58.200 58.000 0.047 0.000 1.170 448 F CB 1.067 40.056 39.000 -0.019 0.000 1.113 448 F HN 0.470 nan 8.300 nan 0.000 0.521 449 Q N 3.824 123.281 119.800 -0.571 0.000 2.356 449 Q HA 0.200 4.538 4.340 -0.003 0.000 0.205 449 Q C 1.916 177.586 176.000 -0.550 0.000 0.901 449 Q CA 0.493 56.055 55.803 -0.401 0.000 0.938 449 Q CB 0.130 28.698 28.738 -0.284 0.000 1.081 449 Q HN 0.723 nan 8.270 nan 0.000 0.517 450 R N -0.968 118.868 120.500 -1.106 0.000 2.120 450 R HA 0.087 4.425 4.340 -0.003 0.000 0.234 450 R C 0.546 176.592 176.300 -0.424 0.000 1.123 450 R CA 1.114 56.749 56.100 -0.776 0.000 0.975 450 R CB 0.174 29.929 30.300 -0.908 0.000 0.866 450 R HN 0.212 nan 8.270 nan 0.000 0.446 451 G N -2.610 105.993 108.800 -0.327 0.000 2.342 451 G HA2 0.436 4.394 3.960 -0.003 0.000 0.297 451 G HA3 0.436 4.394 3.960 -0.003 0.000 0.297 451 G C -1.027 174.084 174.900 0.352 0.000 1.313 451 G CA -0.442 44.749 45.100 0.153 0.000 0.830 451 G HN 0.268 nan 8.290 nan 0.000 0.506 452 G N -1.255 107.816 108.800 0.450 0.000 2.894 452 G HA2 0.451 4.409 3.960 -0.003 0.000 0.164 452 G HA3 0.451 4.409 3.960 -0.003 0.000 0.164 452 G C 0.676 175.756 174.900 0.301 0.000 1.180 452 G CA 0.418 45.733 45.100 0.358 0.000 0.997 452 G HN 0.638 nan 8.290 nan 0.000 0.572 453 K N 0.200 120.700 120.400 0.167 0.000 2.044 453 K HA -0.171 4.147 4.320 -0.003 0.000 0.210 453 K C 2.223 178.895 176.600 0.120 0.000 1.049 453 K CA 1.998 58.349 56.287 0.108 0.000 0.927 453 K CB -0.143 32.391 32.500 0.057 0.000 0.713 453 K HN 0.576 nan 8.250 nan 0.000 0.443 454 E N 0.413 120.707 120.200 0.157 0.000 2.031 454 E HA -0.218 4.130 4.350 -0.003 0.000 0.193 454 E C 1.950 178.647 176.600 0.162 0.000 0.994 454 E CA 1.171 57.657 56.400 0.144 0.000 0.800 454 E CB -0.229 29.567 29.700 0.159 0.000 0.752 454 E HN 0.241 nan 8.360 nan 0.000 0.447 455 F N 1.106 121.118 119.950 0.102 0.000 2.134 455 F HA -0.127 4.398 4.527 -0.004 0.000 0.299 455 F C 1.839 177.633 175.800 -0.010 0.000 1.097 455 F CA 1.387 59.432 58.000 0.075 0.000 1.264 455 F CB -0.113 38.990 39.000 0.171 0.000 1.001 455 F HN 0.045 nan 8.300 nan 0.000 0.479 456 L N -0.185 121.022 121.223 -0.026 0.000 2.109 456 L HA -0.173 4.165 4.340 -0.003 0.000 0.207 456 L C 2.400 179.156 176.870 -0.191 0.000 1.086 456 L CA 1.296 56.024 54.840 -0.186 0.000 0.760 456 L CB -0.618 41.420 42.059 -0.035 0.000 0.910 456 L HN 0.034 nan 8.230 nan 0.000 0.437 457 K N 0.207 120.548 120.400 -0.098 0.000 2.148 457 K HA -0.203 4.115 4.320 -0.003 0.000 0.204 457 K C 2.125 178.653 176.600 -0.120 0.000 1.050 457 K CA 1.056 57.294 56.287 -0.083 0.000 0.942 457 K CB -0.014 32.469 32.500 -0.028 0.000 0.724 457 K HN 0.128 nan 8.250 nan 0.000 0.446 458 K N 1.076 121.381 120.400 -0.159 0.000 2.147 458 K HA -0.105 4.213 4.320 -0.003 0.000 0.205 458 K C 1.213 177.664 176.600 -0.248 0.000 1.049 458 K CA 1.148 57.329 56.287 -0.177 0.000 0.936 458 K CB 0.281 32.683 32.500 -0.164 0.000 0.722 458 K HN -0.153 nan 8.250 nan 0.000 0.446 459 K N 0.992 121.164 120.400 -0.381 0.000 2.505 459 K HA 0.005 4.323 4.320 -0.003 0.000 0.192 459 K C -0.184 176.289 176.600 -0.212 0.000 1.025 459 K CA 0.403 56.481 56.287 -0.348 0.000 1.086 459 K CB 0.223 32.410 32.500 -0.522 0.000 0.840 459 K HN 0.289 nan 8.250 nan 0.000 0.514 460 Q N 0.007 119.708 119.800 -0.165 0.000 2.494 460 Q HA -0.192 4.146 4.340 -0.003 0.000 0.272 460 Q C -0.718 175.216 176.000 -0.110 0.000 1.145 460 Q CA 0.471 56.207 55.803 -0.112 0.000 0.943 460 Q CB -1.829 26.857 28.738 -0.088 0.000 1.338 460 Q HN 0.269 nan 8.270 nan 0.000 0.492 461 L N -0.214 120.931 121.223 -0.129 0.000 2.330 461 L HA 0.502 4.840 4.340 -0.003 0.000 0.271 461 L C 0.580 177.400 176.870 -0.085 0.000 1.013 461 L CA -0.735 54.034 54.840 -0.118 0.000 0.816 461 L CB 1.843 43.810 42.059 -0.153 0.000 1.287 461 L HN 0.036 nan 8.230 nan 0.000 0.435 462 S N 2.013 117.674 115.700 -0.065 0.000 2.455 462 S HA 0.210 4.678 4.470 -0.003 0.000 0.278 462 S C -1.725 172.846 174.600 -0.049 0.000 1.216 462 S CA -1.153 57.027 58.200 -0.033 0.000 1.055 462 S CB 0.858 64.063 63.200 0.009 0.000 0.939 462 S HN 0.352 nan 8.310 nan 0.000 0.494 463 P HA -0.090 nan 4.420 nan 0.000 0.216 463 P C 0.925 178.206 177.300 -0.033 0.000 1.150 463 P CA 1.008 64.097 63.100 -0.018 0.000 0.837 463 P CB 0.092 31.802 31.700 0.017 0.000 0.786 464 D N -0.659 119.744 120.400 0.004 0.000 2.117 464 D HA -0.150 4.488 4.640 -0.003 0.000 0.197 464 D C 1.928 178.109 176.300 -0.198 0.000 0.987 464 D CA 1.374 55.395 54.000 0.035 0.000 0.829 464 D CB -0.585 40.306 40.800 0.151 0.000 0.961 464 D HN -0.024 nan 8.370 nan 0.000 0.460 465 A N -0.335 122.324 122.820 -0.269 0.000 1.933 465 A HA -0.100 4.218 4.320 -0.003 0.000 0.218 465 A C 2.431 179.764 177.584 -0.418 0.000 1.175 465 A CA 1.359 53.062 52.037 -0.557 0.000 0.628 465 A CB -0.652 18.196 19.000 -0.254 0.000 0.814 465 A HN 0.219 nan 8.150 nan 0.000 0.444 466 V N -0.242 119.500 119.914 -0.288 0.000 2.307 466 V HA -0.209 3.909 4.120 -0.003 0.000 0.245 466 V C 3.061 178.914 176.094 -0.402 0.000 1.045 466 V CA 1.773 63.906 62.300 -0.277 0.000 1.024 466 V CB -1.232 30.486 31.823 -0.174 0.000 0.651 466 V HN 0.611 nan 8.190 nan 0.000 0.449 467 A N -0.646 121.906 122.820 -0.447 0.000 1.873 467 A HA -0.288 4.030 4.320 -0.003 0.000 0.218 467 A C 2.187 178.986 177.584 -1.308 0.000 1.193 467 A CA 1.922 53.475 52.037 -0.806 0.000 0.629 467 A CB -0.546 18.063 19.000 -0.652 0.000 0.826 467 A HN 0.535 nan 8.150 nan 0.000 0.447 468 Q N -1.058 118.222 119.800 -0.867 0.000 2.124 468 Q HA -0.152 4.186 4.340 -0.003 0.000 0.202 468 Q C 2.137 177.870 176.000 -0.445 0.000 0.977 468 Q CA 1.461 56.896 55.803 -0.614 0.000 0.850 468 Q CB -0.595 27.916 28.738 -0.378 0.000 0.901 468 Q HN 0.626 nan 8.270 nan 0.000 0.429 469 L N 0.780 121.749 121.223 -0.423 0.000 2.046 469 L HA -0.102 4.236 4.340 -0.003 0.000 0.208 469 L C 2.152 178.833 176.870 -0.315 0.000 1.077 469 L CA 2.148 56.813 54.840 -0.291 0.000 0.747 469 L CB -0.821 41.073 42.059 -0.276 0.000 0.896 469 L HN 0.114 nan 8.230 nan 0.000 0.432 470 A N -0.733 121.806 122.820 -0.468 0.000 1.940 470 A HA -0.195 4.123 4.320 -0.003 0.000 0.219 470 A C 2.013 179.456 177.584 -0.235 0.000 1.176 470 A CA 1.957 53.740 52.037 -0.423 0.000 0.631 470 A CB -1.005 17.684 19.000 -0.519 0.000 0.814 470 A HN 0.498 nan 8.150 nan 0.000 0.446 471 F N 0.107 119.978 119.950 -0.131 0.000 2.146 471 F HA -0.119 4.406 4.527 -0.004 0.000 0.298 471 F C 2.653 178.549 175.800 0.160 0.000 1.096 471 F CA 0.969 58.989 58.000 0.033 0.000 1.275 471 F CB -1.023 38.029 39.000 0.086 0.000 1.008 471 F HN 0.200 nan 8.300 nan 0.000 0.480 472 Q N -0.079 119.856 119.800 0.225 0.000 2.050 472 Q HA -0.216 4.122 4.340 -0.003 0.000 0.202 472 Q C 2.478 178.592 176.000 0.190 0.000 0.980 472 Q CA 1.553 57.475 55.803 0.198 0.000 0.840 472 Q CB -0.823 27.971 28.738 0.093 0.000 0.898 472 Q HN 0.450 nan 8.270 nan 0.000 0.424 473 M N -0.165 119.471 119.600 0.059 0.000 2.117 473 M HA -0.133 4.345 4.480 -0.003 0.000 0.262 473 M C 1.988 178.322 176.300 0.056 0.000 1.065 473 M CA 1.599 56.908 55.300 0.015 0.000 1.114 473 M CB -0.090 32.429 32.600 -0.134 0.000 1.361 473 M HN 0.191 nan 8.290 nan 0.000 0.408 474 A N -0.332 122.510 122.820 0.038 0.000 1.902 474 A HA -0.206 4.112 4.320 -0.003 0.000 0.217 474 A C 1.890 179.593 177.584 0.199 0.000 1.181 474 A CA 1.377 53.399 52.037 -0.025 0.000 0.623 474 A CB -1.116 17.664 19.000 -0.366 0.000 0.818 474 A HN 0.616 nan 8.150 nan 0.000 0.443 475 F N -0.314 119.835 119.950 0.333 0.000 2.186 475 F HA -0.100 4.425 4.527 -0.004 0.000 0.299 475 F C 1.893 177.882 175.800 0.315 0.000 1.090 475 F CA 1.488 59.771 58.000 0.472 0.000 1.307 475 F CB -0.111 39.167 39.000 0.463 0.000 1.019 475 F HN 0.223 nan 8.300 nan 0.000 0.489 476 L N 0.587 122.027 121.223 0.361 0.000 2.017 476 L HA -0.186 4.152 4.340 -0.003 0.000 0.208 476 L C 2.614 179.547 176.870 0.105 0.000 1.073 476 L CA 1.781 56.755 54.840 0.224 0.000 0.745 476 L CB -0.757 41.408 42.059 0.177 0.000 0.894 476 L HN 0.071 nan 8.230 nan 0.000 0.432 477 R N -1.033 119.507 120.500 0.067 0.000 2.083 477 R HA -0.249 4.089 4.340 -0.003 0.000 0.237 477 R C 2.406 178.670 176.300 -0.060 0.000 1.137 477 R CA 2.222 58.326 56.100 0.007 0.000 0.951 477 R CB -0.290 30.005 30.300 -0.009 0.000 0.851 477 R HN 0.603 nan 8.270 nan 0.000 0.434 478 Q N -1.283 118.443 119.800 -0.124 0.000 2.062 478 Q HA -0.141 4.197 4.340 -0.003 0.000 0.196 478 Q C 0.817 176.516 176.000 -0.501 0.000 0.967 478 Q CA 1.369 56.964 55.803 -0.347 0.000 0.832 478 Q CB 0.182 28.661 28.738 -0.433 0.000 0.899 478 Q HN 0.438 nan 8.270 nan 0.000 0.442 479 Y N -1.471 118.695 120.300 -0.225 0.000 2.445 479 Y HA 0.346 4.894 4.550 -0.003 0.000 0.247 479 Y C 1.051 176.927 175.900 -0.042 0.000 1.129 479 Y CA 0.256 58.232 58.100 -0.206 0.000 1.251 479 Y CB 1.259 39.426 38.460 -0.487 0.000 1.176 479 Y HN 0.286 nan 8.280 nan 0.000 0.522 480 G N 1.218 110.090 108.800 0.119 0.000 2.249 480 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.273 480 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.273 480 G C -0.133 174.878 174.900 0.186 0.000 1.036 480 G CA 0.347 45.526 45.100 0.132 0.000 0.824 480 G HN 0.410 nan 8.290 nan 0.000 0.504 481 Q N -1.208 118.770 119.800 0.296 0.000 2.495 481 Q HA 0.687 5.025 4.340 -0.003 0.000 0.287 481 Q C -0.792 175.422 176.000 0.357 0.000 1.078 481 Q CA -0.738 55.252 55.803 0.312 0.000 0.793 481 Q CB 2.026 30.981 28.738 0.362 0.000 1.459 481 Q HN 0.167 nan 8.270 nan 0.000 0.422 482 T N 1.205 115.882 114.554 0.205 0.000 2.786 482 T HA 0.578 4.926 4.350 -0.003 0.000 0.283 482 T C -0.615 174.113 174.700 0.046 0.000 0.992 482 T CA -0.590 61.587 62.100 0.128 0.000 0.954 482 T CB 0.892 69.807 68.868 0.078 0.000 0.934 482 T HN 0.431 nan 8.240 nan 0.000 0.440 483 V N 0.252 120.128 119.914 -0.064 0.000 3.074 483 V HA 0.994 5.112 4.120 -0.003 0.000 0.314 483 V C 0.117 176.156 176.094 -0.092 0.000 1.117 483 V CA -1.778 60.444 62.300 -0.131 0.000 1.014 483 V CB 1.296 32.906 31.823 -0.355 0.000 1.057 483 V HN 0.983 nan 8.190 nan 0.000 0.438 484 A N 1.313 124.105 122.820 -0.047 0.000 2.546 484 A HA 0.571 4.889 4.320 -0.003 0.000 0.243 484 A C 0.440 178.028 177.584 0.006 0.000 1.063 484 A CA 0.520 52.565 52.037 0.012 0.000 0.757 484 A CB -0.645 18.383 19.000 0.046 0.000 0.991 484 A HN 1.122 nan 8.150 nan 0.000 0.503 485 T N 2.101 116.695 114.554 0.067 0.000 2.886 485 T HA 0.508 4.856 4.350 -0.003 0.000 0.292 485 T C -1.237 173.568 174.700 0.174 0.000 1.012 485 T CA -0.095 62.066 62.100 0.102 0.000 0.982 485 T CB 1.018 69.947 68.868 0.101 0.000 1.018 485 T HN 0.544 nan 8.240 nan 0.000 0.451 486 Y N 1.877 122.206 120.300 0.048 0.000 2.391 486 Y HA 0.586 5.133 4.550 -0.004 0.000 0.341 486 Y C -0.445 175.501 175.900 0.077 0.000 0.965 486 Y CA -0.711 57.411 58.100 0.038 0.000 1.067 486 Y CB 1.276 39.738 38.460 0.003 0.000 1.199 486 Y HN 0.651 nan 8.280 nan 0.000 0.450 487 E N 4.215 124.450 120.200 0.057 0.000 2.224 487 E HA 0.370 4.718 4.350 -0.003 0.000 0.265 487 E C -1.235 175.328 176.600 -0.061 0.000 0.878 487 E CA -0.737 55.757 56.400 0.157 0.000 0.759 487 E CB 1.445 31.259 29.700 0.190 0.000 1.164 487 E HN 0.708 nan 8.360 nan 0.000 0.414 488 S N 2.435 118.211 115.700 0.127 0.000 2.562 488 S HA 0.157 4.625 4.470 -0.003 0.000 0.281 488 S C -0.480 174.084 174.600 -0.060 0.000 1.333 488 S CA -0.440 57.784 58.200 0.042 0.000 1.052 488 S CB 0.807 64.074 63.200 0.111 0.000 0.884 488 S HN 0.559 nan 8.310 nan 0.000 0.506 489 C N 3.156 122.379 119.300 -0.128 0.000 2.608 489 C HA 0.649 5.107 4.460 -0.003 0.000 0.325 489 C C 0.233 175.138 174.990 -0.142 0.000 1.147 489 C CA -0.697 58.237 59.018 -0.139 0.000 1.359 489 C CB 1.068 28.702 27.740 -0.177 0.000 1.912 489 C HN 0.851 nan 8.230 nan 0.000 0.466 490 S N 2.520 118.144 115.700 -0.127 0.000 2.499 490 S HA 0.399 4.867 4.470 -0.003 0.000 0.275 490 S C 1.021 175.555 174.600 -0.109 0.000 1.257 490 S CA 0.315 58.447 58.200 -0.114 0.000 1.050 490 S CB 0.560 63.702 63.200 -0.097 0.000 0.937 490 S HN 1.016 nan 8.310 nan 0.000 0.490 491 T N 2.354 116.858 114.554 -0.084 0.000 3.243 491 T HA 0.390 4.738 4.350 -0.003 0.000 0.264 491 T C 1.203 175.944 174.700 0.068 0.000 1.000 491 T CA 0.053 62.165 62.100 0.020 0.000 0.901 491 T CB 0.167 69.028 68.868 -0.011 0.000 1.083 491 T HN 0.607 nan 8.240 nan 0.000 0.559 492 A N 0.886 123.700 122.820 -0.011 0.000 2.248 492 A HA 0.510 4.828 4.320 -0.003 0.000 0.210 492 A C 2.433 179.987 177.584 -0.050 0.000 1.174 492 A CA 0.786 52.828 52.037 0.008 0.000 0.750 492 A CB -0.872 18.146 19.000 0.030 0.000 0.780 492 A HN 0.752 nan 8.150 nan 0.000 0.478 493 A N -1.035 121.669 122.820 -0.193 0.000 2.178 493 A HA 0.268 4.586 4.320 -0.003 0.000 0.218 493 A C 0.392 177.609 177.584 -0.611 0.000 1.157 493 A CA 0.499 52.295 52.037 -0.402 0.000 0.689 493 A CB -0.419 18.203 19.000 -0.630 0.000 0.787 493 A HN 0.377 nan 8.150 nan 0.000 0.465 494 F N -1.361 118.550 119.950 -0.064 0.000 2.507 494 F HA 0.523 5.049 4.527 -0.003 0.000 0.327 494 F C 0.365 176.108 175.800 -0.096 0.000 1.068 494 F CA -1.582 56.346 58.000 -0.120 0.000 0.965 494 F CB 1.101 40.022 39.000 -0.131 0.000 1.192 494 F HN -0.187 nan 8.300 nan 0.000 0.476 495 K N 1.561 121.991 120.400 0.049 0.000 2.430 495 K HA -0.003 4.315 4.320 -0.003 0.000 0.280 495 K C -0.028 176.578 176.600 0.010 0.000 1.063 495 K CA 0.744 56.997 56.287 -0.057 0.000 1.071 495 K CB -0.558 31.832 32.500 -0.184 0.000 0.899 495 K HN 0.600 nan 8.250 nan 0.000 0.473 496 H N 0.068 119.170 119.070 0.053 0.000 3.047 496 H HA -0.160 4.394 4.556 -0.004 0.000 0.263 496 H C 0.437 175.761 175.328 -0.006 0.000 1.168 496 H CA 1.043 57.124 56.048 0.055 0.000 1.152 496 H CB -1.995 27.796 29.762 0.048 0.000 1.278 496 H HN 0.726 nan 8.280 nan 0.000 0.339 497 G N 0.026 108.895 108.800 0.114 0.000 2.398 497 G HA2 0.317 4.274 3.960 -0.003 0.000 0.246 497 G HA3 0.317 4.274 3.960 -0.003 0.000 0.246 497 G C 0.832 175.709 174.900 -0.039 0.000 1.289 497 G CA -0.046 45.065 45.100 0.017 0.000 0.869 497 G HN 0.369 nan 8.290 nan 0.000 0.543 498 R N 0.312 120.713 120.500 -0.165 0.000 1.963 498 R HA 0.350 4.688 4.340 -0.003 0.000 0.144 498 R C 0.652 176.831 176.300 -0.203 0.000 2.032 498 R CA 0.634 56.632 56.100 -0.170 0.000 1.626 498 R CB 0.130 30.310 30.300 -0.200 0.000 1.334 498 R HN 0.651 nan 8.270 nan 0.000 0.480 499 T N -0.704 113.630 114.554 -0.367 0.000 2.896 499 T HA 0.531 4.878 4.350 -0.003 0.000 0.297 499 T C -1.083 173.336 174.700 -0.468 0.000 1.108 499 T CA -0.874 61.032 62.100 -0.323 0.000 1.004 499 T CB 2.708 71.464 68.868 -0.187 0.000 1.159 499 T HN 0.020 nan 8.240 nan 0.000 0.499 500 E N 0.246 120.232 120.200 -0.357 0.000 2.277 500 E HA 0.589 4.937 4.350 -0.003 0.000 0.266 500 E C -1.000 175.351 176.600 -0.415 0.000 0.901 500 E CA -0.597 55.570 56.400 -0.389 0.000 0.782 500 E CB 2.024 31.548 29.700 -0.294 0.000 1.228 500 E HN 0.730 nan 8.360 nan 0.000 0.424 501 T N 3.413 117.660 114.554 -0.512 0.000 2.749 501 T HA 0.409 4.757 4.350 -0.003 0.000 0.295 501 T C 0.317 174.722 174.700 -0.490 0.000 0.936 501 T CA -0.295 61.394 62.100 -0.685 0.000 1.060 501 T CB -0.128 68.251 68.868 -0.814 0.000 0.904 501 T HN 0.329 nan 8.240 nan 0.000 0.500 502 I N 3.801 124.135 120.570 -0.393 0.000 2.441 502 I HA 0.230 4.398 4.170 -0.003 0.000 0.287 502 I C 0.835 176.842 176.117 -0.183 0.000 1.049 502 I CA -0.454 60.689 61.300 -0.261 0.000 1.381 502 I CB 0.552 38.422 38.000 -0.217 0.000 1.409 502 I HN 0.238 nan 8.210 nan 0.000 0.523 503 R N 7.397 127.850 120.500 -0.078 0.000 2.346 503 R HA 0.266 4.604 4.340 -0.003 0.000 0.309 503 R C -2.034 174.356 176.300 0.149 0.000 1.119 503 R CA -1.708 54.427 56.100 0.058 0.000 1.112 503 R CB 0.715 31.121 30.300 0.176 0.000 1.132 503 R HN 0.373 nan 8.270 nan 0.000 0.538 504 P HA 0.013 nan 4.420 nan 0.000 0.231 504 P C 0.088 177.531 177.300 0.238 0.000 1.168 504 P CA 0.421 63.698 63.100 0.295 0.000 0.779 504 P CB 0.440 32.319 31.700 0.300 0.000 0.844 505 A N 0.662 123.590 122.820 0.179 0.000 2.457 505 A HA 0.439 4.757 4.320 -0.003 0.000 0.298 505 A C 0.677 178.347 177.584 0.144 0.000 1.288 505 A CA 0.076 52.194 52.037 0.136 0.000 0.956 505 A CB -0.702 18.354 19.000 0.094 0.000 1.135 505 A HN 0.251 nan 8.150 nan 0.000 0.535 506 S N 1.972 117.756 115.700 0.140 0.000 2.715 506 S HA 0.553 5.021 4.470 -0.003 0.000 0.307 506 S C 1.083 175.625 174.600 -0.097 0.000 1.119 506 S CA -0.146 58.104 58.200 0.083 0.000 0.937 506 S CB 0.665 64.009 63.200 0.239 0.000 1.150 506 S HN 1.055 nan 8.310 nan 0.000 0.521 507 I N -1.815 118.554 120.570 -0.334 0.000 2.335 507 I HA -0.033 4.135 4.170 -0.003 0.000 0.251 507 I C 1.684 177.534 176.117 -0.444 0.000 1.129 507 I CA 1.432 62.454 61.300 -0.463 0.000 1.402 507 I CB -0.669 36.934 38.000 -0.662 0.000 1.069 507 I HN 0.505 nan 8.210 nan 0.000 0.424 508 F N 2.362 122.216 119.950 -0.161 0.000 2.098 508 F HA -0.121 4.404 4.527 -0.003 0.000 0.294 508 F C 3.071 178.842 175.800 -0.049 0.000 1.107 508 F CA 1.901 59.838 58.000 -0.106 0.000 1.234 508 F CB -1.512 37.416 39.000 -0.120 0.000 1.002 508 F HN 0.173 nan 8.300 nan 0.000 0.472 509 T N -1.298 113.348 114.554 0.154 0.000 2.759 509 T HA -0.258 4.090 4.350 -0.003 0.000 0.269 509 T C 1.957 176.686 174.700 0.048 0.000 1.042 509 T CA 1.607 63.755 62.100 0.080 0.000 1.140 509 T CB -0.515 68.397 68.868 0.073 0.000 0.864 509 T HN 0.258 nan 8.240 nan 0.000 0.455 510 K N 0.921 121.334 120.400 0.021 0.000 2.025 510 K HA -0.053 4.265 4.320 -0.003 0.000 0.207 510 K C 2.758 179.366 176.600 0.013 0.000 1.049 510 K CA 1.003 57.297 56.287 0.012 0.000 0.933 510 K CB -0.186 32.297 32.500 -0.029 0.000 0.714 510 K HN 0.343 nan 8.250 nan 0.000 0.438 511 R N 0.126 120.622 120.500 -0.007 0.000 2.075 511 R HA -0.144 4.194 4.340 -0.003 0.000 0.232 511 R C 2.508 178.829 176.300 0.035 0.000 1.126 511 R CA 1.738 57.842 56.100 0.007 0.000 0.963 511 R CB -0.611 29.685 30.300 -0.007 0.000 0.858 511 R HN 0.400 nan 8.270 nan 0.000 0.435 512 C N 0.190 119.529 119.300 0.066 0.000 2.446 512 C HA -0.005 4.453 4.460 -0.003 0.000 0.277 512 C C 2.738 177.827 174.990 0.166 0.000 1.275 512 C CA 1.407 60.494 59.018 0.115 0.000 1.727 512 C CB -0.811 26.991 27.740 0.104 0.000 2.010 512 C HN 0.601 nan 8.230 nan 0.000 0.486 513 S N 0.402 116.154 115.700 0.087 0.000 2.359 513 S HA -0.215 4.253 4.470 -0.003 0.000 0.224 513 S C 1.690 176.363 174.600 0.123 0.000 1.035 513 S CA 1.909 60.162 58.200 0.087 0.000 1.018 513 S CB -0.529 62.709 63.200 0.064 0.000 0.876 513 S HN 0.786 nan 8.310 nan 0.000 0.448 514 E N 1.812 122.067 120.200 0.090 0.000 2.058 514 E HA -0.129 4.219 4.350 -0.003 0.000 0.194 514 E C 2.023 178.674 176.600 0.084 0.000 0.997 514 E CA 1.370 57.820 56.400 0.083 0.000 0.801 514 E CB -0.528 29.210 29.700 0.064 0.000 0.746 514 E HN 0.414 nan 8.360 nan 0.000 0.450 515 A N -0.313 122.520 122.820 0.022 0.000 1.865 515 A HA -0.169 4.149 4.320 -0.003 0.000 0.217 515 A C 2.162 179.718 177.584 -0.048 0.000 1.191 515 A CA 1.673 53.617 52.037 -0.154 0.000 0.623 515 A CB -1.063 17.559 19.000 -0.629 0.000 0.826 515 A HN 0.389 nan 8.150 nan 0.000 0.444 516 F N -0.483 119.426 119.950 -0.070 0.000 2.113 516 F HA -0.112 4.412 4.527 -0.004 0.000 0.297 516 F C 2.452 178.255 175.800 0.005 0.000 1.103 516 F CA 1.739 59.724 58.000 -0.025 0.000 1.248 516 F CB -0.231 38.752 39.000 -0.030 0.000 0.999 516 F HN 0.037 nan 8.300 nan 0.000 0.475 517 V N -0.466 119.574 119.914 0.209 0.000 2.379 517 V HA -0.122 3.996 4.120 -0.003 0.000 0.243 517 V C 2.217 178.365 176.094 0.091 0.000 1.035 517 V CA 1.651 64.028 62.300 0.129 0.000 1.035 517 V CB -0.367 31.519 31.823 0.105 0.000 0.673 517 V HN 0.185 nan 8.190 nan 0.000 0.457 518 R N 0.791 121.344 120.500 0.089 0.000 2.123 518 R HA 0.066 4.404 4.340 -0.003 0.000 0.209 518 R C 0.324 176.667 176.300 0.071 0.000 1.078 518 R CA 1.221 57.363 56.100 0.071 0.000 1.028 518 R CB 0.029 30.370 30.300 0.068 0.000 0.939 518 R HN 0.719 nan 8.270 nan 0.000 0.463 519 D N 0.118 120.577 120.400 0.099 0.000 2.749 519 D HA 0.125 4.763 4.640 -0.003 0.000 0.338 519 D C -2.092 174.294 176.300 0.145 0.000 1.236 519 D CA -1.548 52.514 54.000 0.103 0.000 0.845 519 D CB 1.070 41.926 40.800 0.095 0.000 1.080 519 D HN -0.071 nan 8.370 nan 0.000 0.497 520 P HA -0.233 nan 4.420 nan 0.000 0.218 520 P C 1.538 178.859 177.300 0.035 0.000 1.149 520 P CA 1.114 64.231 63.100 0.029 0.000 0.817 520 P CB 0.166 31.857 31.700 -0.015 0.000 0.785 521 S N -0.290 115.420 115.700 0.017 0.000 2.474 521 S HA -0.062 4.406 4.470 -0.003 0.000 0.235 521 S C 1.744 176.316 174.600 -0.047 0.000 0.997 521 S CA 0.710 58.903 58.200 -0.012 0.000 0.949 521 S CB -0.863 62.329 63.200 -0.014 0.000 0.766 521 S HN 0.180 nan 8.310 nan 0.000 0.517 522 K N 0.518 120.870 120.400 -0.080 0.000 2.444 522 K HA 0.144 4.462 4.320 -0.003 0.000 0.193 522 K C -0.088 176.208 176.600 -0.506 0.000 1.024 522 K CA 0.307 56.423 56.287 -0.286 0.000 1.077 522 K CB 0.088 32.375 32.500 -0.355 0.000 0.833 522 K HN 0.619 nan 8.250 nan 0.000 0.517 523 H N -0.473 118.561 119.070 -0.061 0.000 2.717 523 H HA 0.138 4.692 4.556 -0.004 0.000 0.366 523 H C -0.208 175.075 175.328 -0.074 0.000 1.132 523 H CA -0.815 55.193 56.048 -0.067 0.000 1.180 523 H CB 1.912 31.619 29.762 -0.092 0.000 1.678 523 H HN 0.011 nan 8.280 nan 0.000 0.537 524 S N 0.442 116.175 115.700 0.055 0.000 2.614 524 S HA 0.073 4.541 4.470 -0.003 0.000 0.265 524 S C 1.664 176.267 174.600 0.005 0.000 1.303 524 S CA -0.309 57.901 58.200 0.017 0.000 1.000 524 S CB 0.917 64.124 63.200 0.011 0.000 0.935 524 S HN 0.467 nan 8.310 nan 0.000 0.551 525 V N 0.236 120.146 119.914 -0.007 0.000 2.392 525 V HA -0.014 4.104 4.120 -0.003 0.000 0.249 525 V C 2.483 178.584 176.094 0.012 0.000 1.059 525 V CA 1.935 64.228 62.300 -0.011 0.000 1.051 525 V CB -2.204 29.625 31.823 0.010 0.000 0.658 525 V HN 0.982 nan 8.190 nan 0.000 0.455 526 G N -0.124 108.690 108.800 0.023 0.000 2.418 526 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.217 526 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.217 526 G C 1.459 176.397 174.900 0.063 0.000 1.158 526 G CA 0.915 46.038 45.100 0.038 0.000 0.771 526 G HN 0.593 nan 8.290 nan 0.000 0.545 527 E N -0.128 120.107 120.200 0.058 0.000 2.106 527 E HA 0.003 4.350 4.350 -0.003 0.000 0.192 527 E C 2.570 179.215 176.600 0.076 0.000 0.984 527 E CA 0.417 56.871 56.400 0.090 0.000 0.806 527 E CB -0.136 29.634 29.700 0.116 0.000 0.750 527 E HN 0.382 nan 8.360 nan 0.000 0.458 528 L N 0.631 121.854 121.223 0.002 0.000 2.056 528 L HA -0.223 4.115 4.340 -0.003 0.000 0.207 528 L C 2.526 179.451 176.870 0.093 0.000 1.078 528 L CA 1.230 56.040 54.840 -0.051 0.000 0.749 528 L CB -0.399 41.491 42.059 -0.282 0.000 0.901 528 L HN 0.162 nan 8.230 nan 0.000 0.433 529 Q N -0.918 118.931 119.800 0.082 0.000 2.061 529 Q HA -0.291 4.047 4.340 -0.003 0.000 0.204 529 Q C 2.154 178.191 176.000 0.062 0.000 0.984 529 Q CA 2.037 57.886 55.803 0.075 0.000 0.846 529 Q CB -0.277 28.495 28.738 0.058 0.000 0.902 529 Q HN 0.491 nan 8.270 nan 0.000 0.421 530 H N 0.098 119.176 119.070 0.014 0.000 2.353 530 H HA -0.027 4.527 4.556 -0.004 0.000 0.300 530 H C 1.909 177.244 175.328 0.013 0.000 1.090 530 H CA 1.652 57.703 56.048 0.006 0.000 1.327 530 H CB 0.054 29.823 29.762 0.011 0.000 1.383 530 H HN 0.130 nan 8.280 nan 0.000 0.508 531 M N -0.728 118.904 119.600 0.053 0.000 2.149 531 M HA -0.202 4.276 4.480 -0.003 0.000 0.261 531 M C 2.210 178.495 176.300 -0.025 0.000 1.064 531 M CA 1.613 56.931 55.300 0.031 0.000 1.102 531 M CB -0.122 32.532 32.600 0.090 0.000 1.369 531 M HN 0.397 nan 8.290 nan 0.000 0.408 532 M N -0.627 118.970 119.600 -0.005 0.000 2.175 532 M HA -0.125 4.353 4.480 -0.003 0.000 0.264 532 M C 2.433 178.653 176.300 -0.133 0.000 1.063 532 M CA 1.474 56.742 55.300 -0.052 0.000 1.119 532 M CB -0.520 32.066 32.600 -0.023 0.000 1.377 532 M HN 0.349 nan 8.290 nan 0.000 0.415 533 A N 0.672 123.379 122.820 -0.189 0.000 1.908 533 A HA -0.200 4.118 4.320 -0.003 0.000 0.218 533 A C 1.903 179.297 177.584 -0.316 0.000 1.181 533 A CA 1.878 53.761 52.037 -0.256 0.000 0.627 533 A CB -0.699 18.110 19.000 -0.317 0.000 0.818 533 A HN 0.539 nan 8.150 nan 0.000 0.445 534 E N -0.821 119.129 120.200 -0.417 0.000 2.051 534 E HA -0.192 4.156 4.350 -0.003 0.000 0.192 534 E C 2.116 178.434 176.600 -0.470 0.000 0.991 534 E CA 1.314 57.411 56.400 -0.505 0.000 0.799 534 E CB -0.431 28.996 29.700 -0.454 0.000 0.748 534 E HN 0.684 nan 8.360 nan 0.000 0.449 535 C N 0.304 119.478 119.300 -0.209 0.000 2.413 535 C HA -0.153 4.305 4.460 -0.003 0.000 0.276 535 C C 3.090 178.063 174.990 -0.028 0.000 1.236 535 C CA 1.153 60.146 59.018 -0.041 0.000 1.735 535 C CB -0.874 26.859 27.740 -0.012 0.000 2.031 535 C HN 0.469 nan 8.230 nan 0.000 0.474 536 S N 0.014 115.659 115.700 -0.091 0.000 2.356 536 S HA -0.207 4.261 4.470 -0.003 0.000 0.223 536 S C 2.041 176.621 174.600 -0.033 0.000 1.032 536 S CA 1.786 59.950 58.200 -0.059 0.000 1.005 536 S CB -0.354 62.788 63.200 -0.098 0.000 0.867 536 S HN 0.667 nan 8.310 nan 0.000 0.449 537 K N -0.913 119.426 120.400 -0.102 0.000 2.026 537 K HA -0.163 4.155 4.320 -0.003 0.000 0.208 537 K C 2.092 178.669 176.600 -0.037 0.000 1.048 537 K CA 1.725 57.959 56.287 -0.089 0.000 0.929 537 K CB -0.447 31.968 32.500 -0.142 0.000 0.713 537 K HN 0.526 nan 8.250 nan 0.000 0.439 538 Y N 0.708 120.885 120.300 -0.204 0.000 2.181 538 Y HA -0.262 4.286 4.550 -0.004 0.000 0.288 538 Y C 2.378 178.285 175.900 0.011 0.000 1.146 538 Y CA 1.890 59.932 58.100 -0.098 0.000 1.164 538 Y CB -0.331 38.075 38.460 -0.091 0.000 0.982 538 Y HN 0.275 nan 8.280 nan 0.000 0.515 539 H N -0.767 118.317 119.070 0.024 0.000 2.387 539 H HA -0.122 4.432 4.556 -0.004 0.000 0.299 539 H C 2.196 177.466 175.328 -0.097 0.000 1.090 539 H CA 1.378 57.405 56.048 -0.036 0.000 1.332 539 H CB -0.363 29.399 29.762 -0.000 0.000 1.386 539 H HN 0.532 nan 8.280 nan 0.000 0.516 540 G N 0.084 108.868 108.800 -0.027 0.000 2.408 540 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.217 540 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.217 540 G C 1.654 176.470 174.900 -0.139 0.000 1.150 540 G CA 0.564 45.623 45.100 -0.069 0.000 0.776 540 G HN 0.439 nan 8.290 nan 0.000 0.542 541 Q N -0.212 119.488 119.800 -0.167 0.000 2.020 541 Q HA -0.025 4.313 4.340 -0.003 0.000 0.202 541 Q C 2.584 178.432 176.000 -0.254 0.000 0.982 541 Q CA 1.075 56.761 55.803 -0.195 0.000 0.838 541 Q CB -0.224 28.386 28.738 -0.214 0.000 0.899 541 Q HN 0.492 nan 8.270 nan 0.000 0.423 542 L N -0.041 120.957 121.223 -0.374 0.000 2.141 542 L HA -0.151 4.187 4.340 -0.003 0.000 0.209 542 L C 2.448 179.142 176.870 -0.293 0.000 1.094 542 L CA 1.316 55.948 54.840 -0.346 0.000 0.763 542 L CB -0.535 41.284 42.059 -0.399 0.000 0.908 542 L HN 0.290 nan 8.230 nan 0.000 0.437 543 T N -0.425 113.933 114.554 -0.328 0.000 2.737 543 T HA -0.229 4.119 4.350 -0.003 0.000 0.265 543 T C 1.903 176.489 174.700 -0.191 0.000 1.038 543 T CA 1.620 63.561 62.100 -0.264 0.000 1.144 543 T CB -0.086 68.639 68.868 -0.238 0.000 0.866 543 T HN 0.232 nan 8.240 nan 0.000 0.434 544 K N 1.190 121.492 120.400 -0.164 0.000 2.057 544 K HA -0.118 4.200 4.320 -0.003 0.000 0.207 544 K C 2.169 178.701 176.600 -0.113 0.000 1.049 544 K CA 1.466 57.674 56.287 -0.131 0.000 0.931 544 K CB -0.042 32.398 32.500 -0.100 0.000 0.714 544 K HN 0.363 nan 8.250 nan 0.000 0.440 545 E N -0.132 119.998 120.200 -0.117 0.000 2.051 545 E HA -0.174 4.174 4.350 -0.003 0.000 0.192 545 E C 1.999 178.540 176.600 -0.098 0.000 0.991 545 E CA 1.169 57.514 56.400 -0.091 0.000 0.799 545 E CB -0.154 29.493 29.700 -0.088 0.000 0.748 545 E HN 0.484 nan 8.360 nan 0.000 0.449 546 A N 1.230 123.968 122.820 -0.137 0.000 1.933 546 A HA -0.080 4.238 4.320 -0.003 0.000 0.218 546 A C 2.336 179.846 177.584 -0.125 0.000 1.175 546 A CA 1.567 53.512 52.037 -0.154 0.000 0.628 546 A CB -0.554 18.324 19.000 -0.203 0.000 0.814 546 A HN 0.291 nan 8.150 nan 0.000 0.444 547 A N -1.403 121.347 122.820 -0.117 0.000 2.067 547 A HA 0.038 4.356 4.320 -0.003 0.000 0.219 547 A C 1.822 179.439 177.584 0.055 0.000 1.158 547 A CA 1.408 53.391 52.037 -0.090 0.000 0.661 547 A CB -0.323 18.571 19.000 -0.176 0.000 0.801 547 A HN 0.402 nan 8.150 nan 0.000 0.452 548 M N -1.094 118.535 119.600 0.050 0.000 2.494 548 M HA 0.167 4.645 4.480 -0.003 0.000 0.232 548 M C 1.340 177.614 176.300 -0.043 0.000 1.137 548 M CA 0.734 56.133 55.300 0.164 0.000 1.012 548 M CB -0.675 31.969 32.600 0.073 0.000 1.567 548 M HN 0.693 nan 8.290 nan 0.000 0.486 549 G N 1.036 109.777 108.800 -0.099 0.000 2.143 549 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.248 549 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.248 549 G C 0.439 175.260 174.900 -0.130 0.000 0.991 549 G CA 0.052 45.032 45.100 -0.199 0.000 0.689 549 G HN 0.494 nan 8.290 nan 0.000 0.522 550 Q N 0.289 120.035 119.800 -0.089 0.000 2.201 550 Q HA 0.350 4.687 4.340 -0.003 0.000 0.236 550 Q C 1.376 177.367 176.000 -0.015 0.000 0.857 550 Q CA 0.447 56.225 55.803 -0.042 0.000 1.025 550 Q CB 0.627 29.346 28.738 -0.032 0.000 1.124 550 Q HN 0.615 nan 8.270 nan 0.000 0.473 551 G N 0.117 108.882 108.800 -0.059 0.000 2.621 551 G HA2 0.235 4.193 3.960 -0.003 0.000 0.271 551 G HA3 0.235 4.193 3.960 -0.003 0.000 0.271 551 G C 0.284 175.213 174.900 0.050 0.000 1.236 551 G CA -0.404 44.649 45.100 -0.077 0.000 0.958 551 G HN 0.336 nan 8.290 nan 0.000 0.512 552 F N -2.691 117.304 119.950 0.075 0.000 2.717 552 F HA 0.347 4.872 4.527 -0.004 0.000 0.297 552 F C 1.474 177.372 175.800 0.164 0.000 1.113 552 F CA 0.063 58.150 58.000 0.145 0.000 1.319 552 F CB 0.198 39.300 39.000 0.171 0.000 1.097 552 F HN 0.288 nan 8.300 nan 0.000 0.595 553 D N 1.475 121.615 120.400 -0.433 0.000 2.084 553 D HA -0.099 4.539 4.640 -0.003 0.000 0.196 553 D C 2.054 178.403 176.300 0.082 0.000 0.985 553 D CA 1.071 54.943 54.000 -0.214 0.000 0.826 553 D CB -0.008 40.540 40.800 -0.420 0.000 0.978 553 D HN 0.170 nan 8.370 nan 0.000 0.456 554 R N 0.288 120.776 120.500 -0.021 0.000 2.096 554 R HA -0.099 4.239 4.340 -0.003 0.000 0.235 554 R C 2.186 178.722 176.300 0.395 0.000 1.127 554 R CA 0.768 56.895 56.100 0.045 0.000 0.968 554 R CB -1.352 28.817 30.300 -0.219 0.000 0.861 554 R HN 0.563 nan 8.270 nan 0.000 0.440 555 H N 0.573 119.817 119.070 0.291 0.000 2.293 555 H HA -0.001 4.553 4.556 -0.003 0.000 0.300 555 H C 2.102 177.634 175.328 0.340 0.000 1.082 555 H CA 1.329 57.567 56.048 0.316 0.000 1.308 555 H CB 0.129 30.006 29.762 0.192 0.000 1.375 555 H HN 0.048 nan 8.280 nan 0.000 0.495 556 L N -0.207 121.213 121.223 0.329 0.000 2.083 556 L HA -0.226 4.112 4.340 -0.003 0.000 0.209 556 L C 2.480 179.579 176.870 0.381 0.000 1.083 556 L CA 1.231 56.251 54.840 0.300 0.000 0.752 556 L CB -0.595 41.637 42.059 0.287 0.000 0.899 556 L HN 0.383 nan 8.230 nan 0.000 0.433 557 Y N 0.677 121.155 120.300 0.296 0.000 2.145 557 Y HA -0.316 4.233 4.550 -0.002 0.000 0.286 557 Y C 2.559 178.594 175.900 0.224 0.000 1.145 557 Y CA 1.625 59.870 58.100 0.242 0.000 1.148 557 Y CB -0.115 38.502 38.460 0.263 0.000 0.981 557 Y HN 0.121 nan 8.280 nan 0.000 0.507 558 A N 0.150 123.281 122.820 0.518 0.000 1.902 558 A HA -0.163 4.155 4.320 -0.003 0.000 0.217 558 A C 2.216 180.002 177.584 0.338 0.000 1.181 558 A CA 1.799 54.109 52.037 0.454 0.000 0.623 558 A CB -1.098 18.270 19.000 0.614 0.000 0.818 558 A HN 0.563 nan 8.150 nan 0.000 0.443 559 L N -1.284 120.124 121.223 0.308 0.000 2.046 559 L HA -0.171 4.166 4.340 -0.003 0.000 0.208 559 L C 2.799 179.758 176.870 0.148 0.000 1.077 559 L CA 1.703 56.707 54.840 0.274 0.000 0.747 559 L CB -0.530 41.754 42.059 0.375 0.000 0.896 559 L HN 0.427 nan 8.230 nan 0.000 0.432 560 R N -0.518 119.924 120.500 -0.097 0.000 2.073 560 R HA -0.246 4.092 4.340 -0.003 0.000 0.234 560 R C 2.489 178.643 176.300 -0.244 0.000 1.134 560 R CA 1.932 57.718 56.100 -0.523 0.000 0.952 560 R CB -0.511 29.038 30.300 -1.251 0.000 0.850 560 R HN 0.255 nan 8.270 nan 0.000 0.433 561 Y N 0.900 121.046 120.300 -0.256 0.000 2.128 561 Y HA -0.299 4.250 4.550 -0.002 0.000 0.284 561 Y C 2.049 177.931 175.900 -0.031 0.000 1.154 561 Y CA 1.853 59.872 58.100 -0.134 0.000 1.149 561 Y CB -0.290 38.158 38.460 -0.021 0.000 0.976 561 Y HN 0.161 nan 8.280 nan 0.000 0.505 562 L N 0.538 121.903 121.223 0.235 0.000 2.017 562 L HA -0.139 4.199 4.340 -0.003 0.000 0.208 562 L C 2.511 179.395 176.870 0.024 0.000 1.073 562 L CA 2.173 57.122 54.840 0.182 0.000 0.745 562 L CB -1.398 40.800 42.059 0.231 0.000 0.894 562 L HN 0.281 nan 8.230 nan 0.000 0.432 563 A N -1.540 121.282 122.820 0.003 0.000 1.873 563 A HA -0.254 4.064 4.320 -0.003 0.000 0.218 563 A C 2.288 179.818 177.584 -0.089 0.000 1.193 563 A CA 2.616 54.633 52.037 -0.033 0.000 0.629 563 A CB -1.348 17.653 19.000 0.002 0.000 0.826 563 A HN 0.530 nan 8.150 nan 0.000 0.447 564 T N 0.207 114.671 114.554 -0.151 0.000 2.708 564 T HA -0.001 4.347 4.350 -0.003 0.000 0.266 564 T C 2.225 176.806 174.700 -0.199 0.000 1.037 564 T CA 1.630 63.617 62.100 -0.188 0.000 1.146 564 T CB -0.506 68.212 68.868 -0.249 0.000 0.865 564 T HN 0.621 nan 8.240 nan 0.000 0.435 565 A N 1.820 124.482 122.820 -0.265 0.000 1.940 565 A HA -0.108 4.210 4.320 -0.003 0.000 0.219 565 A C 2.200 179.729 177.584 -0.092 0.000 1.176 565 A CA 1.135 53.049 52.037 -0.206 0.000 0.631 565 A CB -0.288 18.594 19.000 -0.196 0.000 0.814 565 A HN 0.206 nan 8.150 nan 0.000 0.446 566 R N -1.007 119.448 120.500 -0.075 0.000 2.313 566 R HA 0.125 4.463 4.340 -0.003 0.000 0.199 566 R C 1.176 177.438 176.300 -0.063 0.000 0.958 566 R CA 0.646 56.708 56.100 -0.062 0.000 1.047 566 R CB -0.878 29.367 30.300 -0.092 0.000 0.955 566 R HN 0.870 nan 8.270 nan 0.000 0.481 567 G N 1.288 110.047 108.800 -0.069 0.000 2.160 567 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.244 567 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.244 567 G C 0.028 174.898 174.900 -0.051 0.000 1.022 567 G CA -0.037 45.029 45.100 -0.057 0.000 0.741 567 G HN 0.210 nan 8.290 nan 0.000 0.508 568 L N -0.299 120.892 121.223 -0.055 0.000 2.379 568 L HA 0.396 4.734 4.340 -0.003 0.000 0.269 568 L C 0.693 177.543 176.870 -0.034 0.000 1.084 568 L CA -1.232 53.583 54.840 -0.041 0.000 0.802 568 L CB 0.641 42.676 42.059 -0.039 0.000 1.175 568 L HN 0.004 nan 8.230 nan 0.000 0.448 569 N N 1.335 120.022 118.700 -0.021 0.000 2.395 569 N HA 0.048 4.786 4.740 -0.003 0.000 0.246 569 N C -0.344 175.166 175.510 0.001 0.000 1.246 569 N CA -0.309 52.733 53.050 -0.013 0.000 0.879 569 N CB 0.267 38.751 38.487 -0.006 0.000 1.098 569 N HN 0.274 nan 8.380 nan 0.000 0.444 570 L N 4.186 125.409 121.223 0.000 0.000 2.584 570 L HA 0.163 4.501 4.340 -0.003 0.000 0.272 570 L C -1.904 175.015 176.870 0.082 0.000 1.195 570 L CA -1.108 53.747 54.840 0.025 0.000 0.920 570 L CB -0.365 41.696 42.059 0.003 0.000 1.173 570 L HN 0.543 nan 8.230 nan 0.000 0.489 571 P HA 0.023 nan 4.420 nan 0.000 0.267 571 P C 0.337 177.667 177.300 0.049 0.000 1.200 571 P CA -0.016 63.179 63.100 0.159 0.000 0.772 571 P CB 0.435 32.327 31.700 0.320 0.000 0.855 572 E N 1.150 121.349 120.200 -0.001 0.000 2.160 572 E HA -0.213 4.135 4.350 -0.003 0.000 0.195 572 E C 1.665 178.166 176.600 -0.165 0.000 0.991 572 E CA 0.692 57.061 56.400 -0.052 0.000 0.810 572 E CB -0.399 29.280 29.700 -0.034 0.000 0.742 572 E HN 0.311 nan 8.360 nan 0.000 0.466 573 L N 0.366 121.382 121.223 -0.346 0.000 2.064 573 L HA -0.259 4.079 4.340 -0.003 0.000 0.216 573 L C 1.847 178.306 176.870 -0.684 0.000 1.077 573 L CA 1.824 56.257 54.840 -0.678 0.000 0.766 573 L CB -0.380 40.822 42.059 -1.429 0.000 0.890 573 L HN 0.132 nan 8.230 nan 0.000 0.435 574 Y N -1.674 118.358 120.300 -0.447 0.000 2.544 574 Y HA 0.078 4.625 4.550 -0.005 0.000 0.286 574 Y C 2.055 177.853 175.900 -0.170 0.000 1.141 574 Y CA 0.350 58.116 58.100 -0.556 0.000 1.299 574 Y CB -0.282 37.833 38.460 -0.574 0.000 1.030 574 Y HN 0.128 nan 8.280 nan 0.000 0.543 575 L N -0.620 120.610 121.223 0.012 0.000 2.446 575 L HA -0.004 4.334 4.340 -0.003 0.000 0.219 575 L C 0.492 177.392 176.870 0.048 0.000 1.116 575 L CA 0.118 54.984 54.840 0.042 0.000 0.844 575 L CB -0.105 41.964 42.059 0.017 0.000 0.970 575 L HN -0.003 nan 8.230 nan 0.000 0.457 576 D N 0.938 121.358 120.400 0.034 0.000 2.520 576 D HA -0.038 4.600 4.640 -0.003 0.000 0.243 576 D C -1.514 174.852 176.300 0.111 0.000 1.160 576 D CA -1.385 52.647 54.000 0.054 0.000 0.877 576 D CB 1.329 42.155 40.800 0.043 0.000 1.150 576 D HN -0.093 nan 8.370 nan 0.000 0.494 577 P HA -0.162 nan 4.420 nan 0.000 0.217 577 P C 0.908 178.256 177.300 0.081 0.000 1.148 577 P CA 1.716 64.855 63.100 0.065 0.000 0.828 577 P CB 0.115 31.833 31.700 0.029 0.000 0.783 578 A N -1.597 121.274 122.820 0.084 0.000 1.933 578 A HA -0.235 4.083 4.320 -0.003 0.000 0.218 578 A C 2.254 179.931 177.584 0.156 0.000 1.175 578 A CA 1.437 53.523 52.037 0.080 0.000 0.628 578 A CB -1.797 17.223 19.000 0.034 0.000 0.814 578 A HN 0.192 nan 8.150 nan 0.000 0.444 579 Y N 0.310 120.691 120.300 0.136 0.000 2.163 579 Y HA -0.199 4.349 4.550 -0.003 0.000 0.288 579 Y C 2.583 178.598 175.900 0.190 0.000 1.136 579 Y CA 2.087 60.320 58.100 0.222 0.000 1.147 579 Y CB -0.110 38.451 38.460 0.168 0.000 0.987 579 Y HN 0.303 nan 8.280 nan 0.000 0.509 580 Q N 0.333 120.255 119.800 0.203 0.000 2.084 580 Q HA -0.279 4.059 4.340 -0.003 0.000 0.202 580 Q C 2.242 178.270 176.000 0.046 0.000 0.978 580 Q CA 1.986 57.855 55.803 0.111 0.000 0.844 580 Q CB -0.576 28.235 28.738 0.123 0.000 0.898 580 Q HN 0.676 nan 8.270 nan 0.000 0.426 581 Q N 0.006 119.830 119.800 0.041 0.000 2.084 581 Q HA -0.159 4.179 4.340 -0.003 0.000 0.202 581 Q C 2.022 178.052 176.000 0.051 0.000 0.978 581 Q CA 1.331 57.153 55.803 0.032 0.000 0.844 581 Q CB -0.022 28.725 28.738 0.015 0.000 0.898 581 Q HN 0.224 nan 8.270 nan 0.000 0.426 582 M N 0.811 120.427 119.600 0.026 0.000 2.279 582 M HA -0.117 4.361 4.480 -0.003 0.000 0.264 582 M C 0.192 176.518 176.300 0.043 0.000 1.062 582 M CA 1.807 57.137 55.300 0.051 0.000 1.099 582 M CB 0.059 32.720 32.600 0.101 0.000 1.394 582 M HN 0.195 nan 8.290 nan 0.000 0.426 583 N N -1.723 116.962 118.700 -0.026 0.000 2.214 583 N HA 0.073 4.811 4.740 -0.003 0.000 0.214 583 N C -0.565 174.977 175.510 0.053 0.000 1.132 583 N CA -0.029 53.023 53.050 0.004 0.000 0.856 583 N CB 0.017 38.452 38.487 -0.087 0.000 1.020 583 N HN 0.374 nan 8.380 nan 0.000 0.509 584 H N 0.800 119.853 119.070 -0.028 0.000 2.741 584 H HA 0.290 4.844 4.556 -0.003 0.000 0.261 584 H C -0.741 174.559 175.328 -0.047 0.000 1.365 584 H CA -0.629 55.395 56.048 -0.041 0.000 1.266 584 H CB -0.237 29.500 29.762 -0.041 0.000 1.485 584 H HN 0.015 nan 8.280 nan 0.000 0.529 585 N N 6.369 124.979 118.700 -0.150 0.000 2.508 585 N HA 0.025 4.763 4.740 -0.003 0.000 0.253 585 N C 1.090 176.501 175.510 -0.165 0.000 1.145 585 N CA 0.099 53.095 53.050 -0.091 0.000 0.973 585 N CB 0.735 39.200 38.487 -0.036 0.000 1.305 585 N HN 0.707 nan 8.380 nan 0.000 0.506 586 I N 0.882 121.363 120.570 -0.147 0.000 2.286 586 I HA -0.168 4.000 4.170 -0.003 0.000 0.248 586 I C 0.674 176.679 176.117 -0.187 0.000 1.115 586 I CA 1.098 62.275 61.300 -0.205 0.000 1.392 586 I CB 0.171 38.028 38.000 -0.239 0.000 1.065 586 I HN 0.273 nan 8.210 nan 0.000 0.418 587 L N 0.764 121.902 121.223 -0.142 0.000 2.283 587 L HA 0.281 4.619 4.340 -0.003 0.000 0.281 587 L C -0.036 176.860 176.870 0.043 0.000 1.033 587 L CA -0.153 54.657 54.840 -0.050 0.000 0.848 587 L CB 1.151 43.181 42.059 -0.049 0.000 1.226 587 L HN -0.038 nan 8.230 nan 0.000 0.429 588 S N 2.282 118.021 115.700 0.065 0.000 2.433 588 S HA 0.702 5.170 4.470 -0.003 0.000 0.310 588 S C -0.203 174.593 174.600 0.326 0.000 1.097 588 S CA -0.425 57.864 58.200 0.148 0.000 1.103 588 S CB 0.990 64.233 63.200 0.071 0.000 0.992 588 S HN 0.645 nan 8.310 nan 0.000 0.469 589 T N 1.188 115.971 114.554 0.381 0.000 2.900 589 T HA 0.784 5.132 4.350 -0.003 0.000 0.295 589 T C -0.692 174.280 174.700 0.454 0.000 1.044 589 T CA -0.722 61.663 62.100 0.475 0.000 0.995 589 T CB 1.696 70.815 68.868 0.419 0.000 1.072 589 T HN 0.548 nan 8.240 nan 0.000 0.473 590 S N 0.754 116.733 115.700 0.466 0.000 2.535 590 S HA 0.673 5.141 4.470 -0.003 0.000 0.272 590 S C -1.186 173.349 174.600 -0.109 0.000 1.149 590 S CA -0.506 57.792 58.200 0.163 0.000 0.888 590 S CB 2.008 65.204 63.200 -0.007 0.000 1.110 590 S HN 1.162 nan 8.310 nan 0.000 0.463 591 T N 3.669 118.019 114.554 -0.340 0.000 2.893 591 T HA 0.798 5.146 4.350 -0.003 0.000 0.291 591 T C -1.551 172.953 174.700 -0.326 0.000 1.028 591 T CA -0.462 61.278 62.100 -0.600 0.000 0.995 591 T CB 0.734 68.974 68.868 -1.047 0.000 1.051 591 T HN 0.575 nan 8.240 nan 0.000 0.470 592 L N 3.797 124.834 121.223 -0.309 0.000 2.422 592 L HA 0.596 4.934 4.340 -0.003 0.000 0.264 592 L C -0.484 176.245 176.870 -0.235 0.000 0.984 592 L CA -1.061 53.638 54.840 -0.235 0.000 0.819 592 L CB 2.378 44.297 42.059 -0.234 0.000 1.330 592 L HN 0.565 nan 8.230 nan 0.000 0.410 593 N N 1.812 120.405 118.700 -0.177 0.000 2.443 593 N HA 0.545 5.283 4.740 -0.003 0.000 0.269 593 N C -1.273 174.186 175.510 -0.085 0.000 0.985 593 N CA -0.241 52.712 53.050 -0.161 0.000 0.921 593 N CB 2.199 40.605 38.487 -0.135 0.000 1.195 593 N HN 0.523 nan 8.380 nan 0.000 0.492 594 S N 1.885 117.549 115.700 -0.059 0.000 2.560 594 S HA 0.340 4.808 4.470 -0.003 0.000 0.283 594 S C -2.372 172.256 174.600 0.046 0.000 1.141 594 S CA -0.832 57.372 58.200 0.008 0.000 0.902 594 S CB 1.429 64.633 63.200 0.007 0.000 1.104 594 S HN 0.266 nan 8.310 nan 0.000 0.454 595 P HA 0.177 nan 4.420 nan 0.000 0.233 595 P C 0.978 178.224 177.300 -0.089 0.000 1.167 595 P CA 0.691 63.827 63.100 0.061 0.000 0.770 595 P CB -0.029 31.731 31.700 0.100 0.000 0.837 596 A N -0.201 122.519 122.820 -0.166 0.000 2.072 596 A HA 0.124 4.442 4.320 -0.003 0.000 0.216 596 A C 1.109 178.619 177.584 -0.123 0.000 1.156 596 A CA 0.320 51.999 52.037 -0.597 0.000 0.701 596 A CB -0.470 18.332 19.000 -0.329 0.000 0.816 596 A HN 0.073 nan 8.150 nan 0.000 0.458 597 V N 1.811 121.776 119.914 0.085 0.000 2.432 597 V HA 0.178 4.296 4.120 -0.003 0.000 0.271 597 V C 1.528 177.690 176.094 0.113 0.000 1.046 597 V CA 0.493 62.849 62.300 0.094 0.000 0.945 597 V CB 1.019 32.780 31.823 -0.104 0.000 0.992 597 V HN 0.615 nan 8.190 nan 0.000 0.471 598 S N 6.029 121.824 115.700 0.158 0.000 2.371 598 S HA 0.235 4.703 4.470 -0.003 0.000 0.221 598 S C 0.480 175.196 174.600 0.192 0.000 1.036 598 S CA 0.691 58.999 58.200 0.181 0.000 0.965 598 S CB -0.149 63.169 63.200 0.197 0.000 0.845 598 S HN 0.751 nan 8.310 nan 0.000 0.475 599 L N -4.022 117.299 121.223 0.163 0.000 2.963 599 L HA 0.892 5.230 4.340 -0.003 0.000 0.273 599 L C -0.477 176.392 176.870 -0.002 0.000 1.078 599 L CA -0.963 53.949 54.840 0.119 0.000 0.970 599 L CB 1.044 43.214 42.059 0.186 0.000 1.564 599 L HN 0.266 nan 8.230 nan 0.000 0.381 600 G N -2.005 106.674 108.800 -0.201 0.000 2.645 600 G HA2 0.793 4.751 3.960 -0.003 0.000 0.292 600 G HA3 0.793 4.751 3.960 -0.003 0.000 0.292 600 G C -1.231 173.102 174.900 -0.944 0.000 1.415 600 G CA -0.346 44.310 45.100 -0.740 0.000 0.785 600 G HN 1.308 nan 8.290 nan 0.000 0.483 601 G N -1.661 106.367 108.800 -1.287 0.000 2.489 601 G HA2 0.791 4.749 3.960 -0.003 0.000 0.291 601 G HA3 0.791 4.749 3.960 -0.003 0.000 0.291 601 G C -1.485 173.248 174.900 -0.278 0.000 1.487 601 G CA -0.014 44.684 45.100 -0.671 0.000 0.795 601 G HN 1.831 nan 8.290 nan 0.000 0.513 602 F N -1.312 118.522 119.950 -0.194 0.000 2.688 602 F HA 0.846 5.371 4.527 -0.004 0.000 0.308 602 F C 0.003 175.734 175.800 -0.114 0.000 1.117 602 F CA -1.156 56.764 58.000 -0.133 0.000 0.976 602 F CB 0.872 39.775 39.000 -0.162 0.000 1.291 602 F HN 1.036 nan 8.300 nan 0.000 0.439 603 A N 2.007 124.845 122.820 0.030 0.000 2.346 603 A HA 0.749 5.067 4.320 -0.003 0.000 0.252 603 A C -2.602 174.937 177.584 -0.074 0.000 1.089 603 A CA -1.606 50.353 52.037 -0.130 0.000 0.797 603 A CB -0.468 18.474 19.000 -0.098 0.000 1.047 603 A HN 0.590 nan 8.150 nan 0.000 0.494 604 P HA 0.096 nan 4.420 nan 0.000 0.268 604 P C 0.923 178.219 177.300 -0.007 0.000 1.208 604 P CA 0.187 63.231 63.100 -0.094 0.000 0.777 604 P CB 0.363 31.976 31.700 -0.145 0.000 0.875 605 V N 0.515 120.378 119.914 -0.085 0.000 3.541 605 V HA 0.103 4.221 4.120 -0.003 0.000 0.267 605 V C 0.549 176.507 176.094 -0.227 0.000 1.213 605 V CA 0.665 62.847 62.300 -0.197 0.000 1.149 605 V CB -0.640 31.014 31.823 -0.281 0.000 0.822 605 V HN 0.348 nan 8.190 nan 0.000 0.462 606 V N -5.673 114.118 119.914 -0.204 0.000 3.007 606 V HA 0.646 4.764 4.120 -0.003 0.000 0.311 606 V C -2.037 173.988 176.094 -0.115 0.000 1.120 606 V CA -1.862 60.266 62.300 -0.286 0.000 0.980 606 V CB 1.254 32.640 31.823 -0.729 0.000 1.033 606 V HN -0.016 nan 8.190 nan 0.000 0.429 607 P HA -0.109 nan 4.420 nan 0.000 0.216 607 P C 0.510 177.796 177.300 -0.022 0.000 1.150 607 P CA 1.842 64.853 63.100 -0.149 0.000 0.837 607 P CB 0.005 31.606 31.700 -0.165 0.000 0.786 608 D N -1.025 119.348 120.400 -0.045 0.000 2.722 608 D HA 0.169 4.807 4.640 -0.003 0.000 0.239 608 D C 0.611 176.773 176.300 -0.230 0.000 1.249 608 D CA -0.342 53.593 54.000 -0.108 0.000 0.830 608 D CB -0.422 40.340 40.800 -0.062 0.000 1.025 608 D HN -0.008 nan 8.370 nan 0.000 0.486 609 G N -0.470 108.190 108.800 -0.233 0.000 2.597 609 G HA2 0.542 4.499 3.960 -0.003 0.000 0.317 609 G HA3 0.542 4.499 3.960 -0.003 0.000 0.317 609 G C -1.243 173.376 174.900 -0.468 0.000 1.230 609 G CA -0.748 44.155 45.100 -0.329 0.000 0.996 609 G HN 0.045 nan 8.290 nan 0.000 0.490 610 F N -0.337 119.483 119.950 -0.217 0.000 2.443 610 F HA 0.591 5.117 4.527 -0.003 0.000 0.335 610 F C 0.828 176.459 175.800 -0.282 0.000 1.104 610 F CA -0.975 56.843 58.000 -0.304 0.000 1.013 610 F CB 2.368 41.079 39.000 -0.481 0.000 1.136 610 F HN 0.514 nan 8.300 nan 0.000 0.470 611 G N 4.181 112.882 108.800 -0.166 0.000 2.428 611 G HA2 0.576 4.534 3.960 -0.003 0.000 0.320 611 G HA3 0.576 4.534 3.960 -0.003 0.000 0.320 611 G C -0.764 173.712 174.900 -0.707 0.000 1.098 611 G CA -0.410 44.416 45.100 -0.457 0.000 0.984 611 G HN 0.579 nan 8.290 nan 0.000 0.444 612 I N 2.732 123.015 120.570 -0.479 0.000 2.337 612 I HA 0.396 4.564 4.170 -0.003 0.000 0.285 612 I C 0.580 176.622 176.117 -0.125 0.000 1.041 612 I CA -0.576 60.513 61.300 -0.352 0.000 1.199 612 I CB 1.591 39.321 38.000 -0.449 0.000 1.370 612 I HN 0.460 nan 8.210 nan 0.000 0.470 613 A N 7.474 130.160 122.820 -0.223 0.000 2.290 613 A HA 0.759 5.077 4.320 -0.003 0.000 0.310 613 A C -0.890 176.772 177.584 0.131 0.000 1.202 613 A CA -0.248 51.805 52.037 0.027 0.000 0.837 613 A CB 0.423 19.353 19.000 -0.118 0.000 1.139 613 A HN 0.728 nan 8.150 nan 0.000 0.509 614 Y N -0.965 119.351 120.300 0.027 0.000 2.625 614 Y HA 0.819 5.367 4.550 -0.004 0.000 0.338 614 Y C -0.515 175.378 175.900 -0.010 0.000 1.123 614 Y CA -1.007 57.127 58.100 0.056 0.000 1.046 614 Y CB 1.310 39.892 38.460 0.204 0.000 1.299 614 Y HN 1.053 nan 8.280 nan 0.000 0.464 615 A N 1.332 124.147 122.820 -0.010 0.000 2.488 615 A HA 0.652 4.970 4.320 -0.003 0.000 0.295 615 A C -2.042 175.374 177.584 -0.281 0.000 1.045 615 A CA -0.777 51.087 52.037 -0.289 0.000 0.703 615 A CB 1.333 20.055 19.000 -0.463 0.000 1.271 615 A HN 0.790 nan 8.150 nan 0.000 0.400 616 V N 3.703 123.467 119.914 -0.250 0.000 2.364 616 V HA 0.333 4.450 4.120 -0.003 0.000 0.272 616 V C 0.120 175.970 176.094 -0.406 0.000 1.036 616 V CA -0.122 62.058 62.300 -0.201 0.000 0.880 616 V CB 0.188 31.998 31.823 -0.021 0.000 0.991 616 V HN 0.964 nan 8.190 nan 0.000 0.460 617 H N 1.962 120.783 119.070 -0.416 0.000 2.523 617 H HA 0.306 4.860 4.556 -0.003 0.000 0.345 617 H C 0.811 176.046 175.328 -0.154 0.000 1.261 617 H CA -0.555 55.246 56.048 -0.411 0.000 1.343 617 H CB 0.851 30.036 29.762 -0.962 0.000 1.650 617 H HN 0.502 nan 8.280 nan 0.000 0.591 618 D N 0.092 120.554 120.400 0.104 0.000 2.123 618 D HA -0.127 4.511 4.640 -0.003 0.000 0.196 618 D C 0.495 176.905 176.300 0.184 0.000 0.992 618 D CA 1.626 55.706 54.000 0.133 0.000 0.833 618 D CB 0.030 40.914 40.800 0.140 0.000 0.954 618 D HN 0.516 nan 8.370 nan 0.000 0.455 619 D N -1.789 118.756 120.400 0.242 0.000 2.474 619 D HA 0.083 4.721 4.640 -0.003 0.000 0.213 619 D C 0.214 176.735 176.300 0.368 0.000 1.120 619 D CA -0.129 54.042 54.000 0.286 0.000 0.836 619 D CB 0.884 41.862 40.800 0.297 0.000 1.019 619 D HN 0.310 nan 8.370 nan 0.000 0.507 620 W N 0.066 121.453 121.300 0.146 0.000 3.005 620 W HA 0.542 5.200 4.660 -0.003 0.000 0.343 620 W C -2.060 174.615 176.519 0.260 0.000 1.243 620 W CA -0.975 56.447 57.345 0.129 0.000 1.186 620 W CB 0.168 29.648 29.460 0.033 0.000 1.453 620 W HN -0.409 nan 8.180 nan 0.000 0.575 621 I N 1.878 122.710 120.570 0.436 0.000 2.478 621 I HA 0.563 4.731 4.170 -0.003 0.000 0.287 621 I C 0.295 176.655 176.117 0.406 0.000 1.042 621 I CA -0.645 60.804 61.300 0.248 0.000 1.067 621 I CB 2.022 40.170 38.000 0.246 0.000 1.233 621 I HN 0.594 nan 8.210 nan 0.000 0.431 622 G N 4.789 113.733 108.800 0.240 0.000 2.415 622 G HA2 0.630 4.588 3.960 -0.003 0.000 0.327 622 G HA3 0.630 4.588 3.960 -0.003 0.000 0.327 622 G C -1.213 173.866 174.900 0.298 0.000 1.182 622 G CA -0.307 45.048 45.100 0.425 0.000 0.924 622 G HN 0.636 nan 8.290 nan 0.000 0.470 623 C N 1.234 120.691 119.300 0.262 0.000 2.482 623 C HA 0.581 5.039 4.460 -0.003 0.000 0.317 623 C C -0.188 174.864 174.990 0.104 0.000 1.197 623 C CA -1.182 57.952 59.018 0.193 0.000 1.432 623 C CB 1.412 29.250 27.740 0.163 0.000 2.062 623 C HN 0.747 nan 8.230 nan 0.000 0.471 624 N N 1.553 120.275 118.700 0.037 0.000 2.483 624 N HA 0.648 5.386 4.740 -0.003 0.000 0.267 624 N C -1.256 174.176 175.510 -0.131 0.000 0.998 624 N CA -0.079 52.958 53.050 -0.023 0.000 0.918 624 N CB 1.191 39.669 38.487 -0.015 0.000 1.215 624 N HN 0.467 nan 8.380 nan 0.000 0.500 625 V N 2.293 122.137 119.914 -0.117 0.000 2.495 625 V HA 0.566 4.684 4.120 -0.003 0.000 0.298 625 V C 0.020 176.029 176.094 -0.143 0.000 1.031 625 V CA -0.787 61.410 62.300 -0.171 0.000 0.871 625 V CB 1.445 33.194 31.823 -0.124 0.000 0.988 625 V HN 0.778 nan 8.190 nan 0.000 0.432 626 S N 3.202 118.780 115.700 -0.202 0.000 2.638 626 S HA 0.898 5.366 4.470 -0.003 0.000 0.298 626 S C -0.332 174.203 174.600 -0.109 0.000 1.111 626 S CA -0.573 57.513 58.200 -0.190 0.000 1.027 626 S CB 1.954 64.972 63.200 -0.303 0.000 1.064 626 S HN 0.944 nan 8.310 nan 0.000 0.525 627 S N 0.270 115.869 115.700 -0.168 0.000 2.565 627 S HA 0.659 5.127 4.470 -0.003 0.000 0.269 627 S C -1.805 172.608 174.600 -0.311 0.000 1.153 627 S CA -0.699 57.392 58.200 -0.180 0.000 0.835 627 S CB 0.520 63.767 63.200 0.078 0.000 1.122 627 S HN 0.667 nan 8.310 nan 0.000 0.462 628 Y N 0.927 121.173 120.300 -0.090 0.000 2.645 628 Y HA 0.477 5.025 4.550 -0.003 0.000 0.341 628 Y C 2.235 178.101 175.900 -0.057 0.000 1.234 628 Y CA -0.296 57.760 58.100 -0.073 0.000 1.352 628 Y CB 0.134 38.533 38.460 -0.101 0.000 1.556 628 Y HN 0.676 nan 8.280 nan 0.000 0.607 629 S N -0.083 115.711 115.700 0.156 0.000 2.368 629 S HA -0.150 4.318 4.470 -0.003 0.000 0.225 629 S C 1.925 176.551 174.600 0.043 0.000 1.030 629 S CA 1.451 59.695 58.200 0.073 0.000 0.999 629 S CB -0.867 62.359 63.200 0.043 0.000 0.844 629 S HN 0.928 nan 8.310 nan 0.000 0.459 630 G N 1.381 110.193 108.800 0.019 0.000 2.776 630 G HA2 0.013 3.971 3.960 -0.003 0.000 0.209 630 G HA3 0.013 3.971 3.960 -0.003 0.000 0.209 630 G C 0.496 175.364 174.900 -0.054 0.000 1.145 630 G CA 0.098 45.188 45.100 -0.017 0.000 0.791 630 G HN 0.143 nan 8.290 nan 0.000 0.530 631 R N -0.764 119.698 120.500 -0.063 0.000 2.837 631 R HA 0.325 4.663 4.340 -0.003 0.000 0.271 631 R C -1.524 174.855 176.300 0.132 0.000 0.993 631 R CA -0.987 55.063 56.100 -0.083 0.000 0.931 631 R CB 1.097 31.029 30.300 -0.614 0.000 1.206 631 R HN 0.039 nan 8.270 nan 0.000 0.474 632 N N 0.730 119.639 118.700 0.348 0.000 2.558 632 N HA 0.231 4.969 4.740 -0.003 0.000 0.242 632 N C 0.054 175.833 175.510 0.448 0.000 0.979 632 N CA -0.108 53.135 53.050 0.322 0.000 0.931 632 N CB 1.529 40.153 38.487 0.227 0.000 1.122 632 N HN 0.637 nan 8.380 nan 0.000 0.508 633 A N 3.924 126.973 122.820 0.381 0.000 2.016 633 A HA -0.055 4.263 4.320 -0.003 0.000 0.217 633 A C 2.120 179.771 177.584 0.111 0.000 1.162 633 A CA 0.729 52.940 52.037 0.289 0.000 0.662 633 A CB -0.216 18.911 19.000 0.210 0.000 0.812 633 A HN 0.719 nan 8.150 nan 0.000 0.450 634 R N -0.096 120.449 120.500 0.074 0.000 2.073 634 R HA -0.206 4.132 4.340 -0.003 0.000 0.234 634 R C 2.096 178.338 176.300 -0.097 0.000 1.134 634 R CA 1.982 58.051 56.100 -0.051 0.000 0.952 634 R CB -0.232 30.076 30.300 0.014 0.000 0.850 634 R HN 0.460 nan 8.270 nan 0.000 0.433 635 E N -0.004 120.240 120.200 0.074 0.000 2.072 635 E HA -0.191 4.156 4.350 -0.003 0.000 0.191 635 E C 1.638 178.272 176.600 0.058 0.000 0.985 635 E CA 1.317 57.784 56.400 0.111 0.000 0.801 635 E CB -0.459 29.285 29.700 0.073 0.000 0.750 635 E HN 0.387 nan 8.360 nan 0.000 0.452 636 F N 0.616 120.510 119.950 -0.093 0.000 2.095 636 F HA -0.124 4.401 4.527 -0.003 0.000 0.298 636 F C 1.822 177.505 175.800 -0.194 0.000 1.104 636 F CA 1.483 59.366 58.000 -0.196 0.000 1.232 636 F CB -0.288 38.404 39.000 -0.515 0.000 0.987 636 F HN 0.056 nan 8.300 nan 0.000 0.475 637 L N -0.601 120.506 121.223 -0.194 0.000 2.042 637 L HA -0.282 4.056 4.340 -0.003 0.000 0.210 637 L C 2.689 179.421 176.870 -0.231 0.000 1.076 637 L CA 1.306 55.991 54.840 -0.259 0.000 0.749 637 L CB -1.035 40.903 42.059 -0.201 0.000 0.893 637 L HN 0.204 nan 8.230 nan 0.000 0.432 638 H N -1.097 117.913 119.070 -0.099 0.000 2.387 638 H HA -0.153 4.401 4.556 -0.004 0.000 0.299 638 H C 2.446 177.696 175.328 -0.130 0.000 1.099 638 H CA 1.683 57.682 56.048 -0.082 0.000 1.315 638 H CB -0.526 29.206 29.762 -0.050 0.000 1.380 638 H HN 0.428 nan 8.280 nan 0.000 0.513 639 C N 0.050 119.300 119.300 -0.083 0.000 2.446 639 C HA -0.048 4.410 4.460 -0.003 0.000 0.277 639 C C 3.022 177.862 174.990 -0.250 0.000 1.275 639 C CA 0.452 59.374 59.018 -0.160 0.000 1.727 639 C CB -0.759 26.868 27.740 -0.189 0.000 2.010 639 C HN 0.285 nan 8.230 nan 0.000 0.486 640 V N 0.912 120.580 119.914 -0.411 0.000 2.287 640 V HA -0.274 3.844 4.120 -0.003 0.000 0.248 640 V C 2.552 178.503 176.094 -0.238 0.000 1.053 640 V CA 2.376 64.460 62.300 -0.360 0.000 1.027 640 V CB -0.915 30.672 31.823 -0.394 0.000 0.646 640 V HN 0.534 nan 8.190 nan 0.000 0.447 641 Q N 0.967 120.683 119.800 -0.140 0.000 2.061 641 Q HA -0.276 4.062 4.340 -0.003 0.000 0.204 641 Q C 2.125 178.097 176.000 -0.045 0.000 0.984 641 Q CA 2.468 58.247 55.803 -0.040 0.000 0.846 641 Q CB -0.437 28.347 28.738 0.078 0.000 0.902 641 Q HN 0.526 nan 8.270 nan 0.000 0.421 642 K N -0.498 119.881 120.400 -0.035 0.000 2.057 642 K HA -0.084 4.234 4.320 -0.003 0.000 0.207 642 K C 1.981 178.553 176.600 -0.047 0.000 1.049 642 K CA 1.845 58.124 56.287 -0.014 0.000 0.931 642 K CB -0.879 31.616 32.500 -0.009 0.000 0.714 642 K HN 0.413 nan 8.250 nan 0.000 0.440 643 C N 0.272 119.500 119.300 -0.120 0.000 2.446 643 C HA 0.026 4.484 4.460 -0.003 0.000 0.277 643 C C 2.536 177.394 174.990 -0.220 0.000 1.275 643 C CA 0.480 59.398 59.018 -0.167 0.000 1.727 643 C CB -0.983 26.628 27.740 -0.215 0.000 2.010 643 C HN 0.478 nan 8.230 nan 0.000 0.486 644 L N 0.684 121.703 121.223 -0.339 0.000 2.012 644 L HA -0.218 4.120 4.340 -0.003 0.000 0.210 644 L C 2.661 179.390 176.870 -0.235 0.000 1.073 644 L CA 1.730 56.242 54.840 -0.547 0.000 0.748 644 L CB -0.781 40.446 42.059 -1.385 0.000 0.891 644 L HN 0.443 nan 8.230 nan 0.000 0.431 645 E N -0.053 120.118 120.200 -0.048 0.000 2.070 645 E HA -0.261 4.087 4.350 -0.003 0.000 0.197 645 E C 1.805 178.527 176.600 0.203 0.000 1.004 645 E CA 1.652 58.177 56.400 0.208 0.000 0.805 645 E CB -0.102 29.701 29.700 0.173 0.000 0.744 645 E HN 0.480 nan 8.360 nan 0.000 0.451 646 D N 0.361 120.846 120.400 0.141 0.000 2.117 646 D HA -0.104 4.534 4.640 -0.003 0.000 0.198 646 D C 1.996 178.480 176.300 0.305 0.000 0.982 646 D CA 0.695 54.834 54.000 0.231 0.000 0.828 646 D CB -0.190 40.769 40.800 0.265 0.000 0.967 646 D HN 0.163 nan 8.370 nan 0.000 0.464 647 I N 0.193 120.833 120.570 0.116 0.000 2.127 647 I HA -0.307 3.861 4.170 -0.003 0.000 0.241 647 I C 2.125 178.374 176.117 0.221 0.000 1.075 647 I CA 1.029 62.367 61.300 0.063 0.000 1.334 647 I CB -0.216 37.726 38.000 -0.098 0.000 1.040 647 I HN -0.095 nan 8.210 nan 0.000 0.405 648 F N 1.027 121.048 119.950 0.118 0.000 2.134 648 F HA -0.233 4.292 4.527 -0.004 0.000 0.299 648 F C 2.266 178.159 175.800 0.155 0.000 1.097 648 F CA 1.445 59.549 58.000 0.174 0.000 1.264 648 F CB -0.803 38.293 39.000 0.160 0.000 1.001 648 F HN 0.113 nan 8.300 nan 0.000 0.479 649 D N 0.142 120.728 120.400 0.309 0.000 2.106 649 D HA -0.208 4.430 4.640 -0.003 0.000 0.191 649 D C 2.374 178.785 176.300 0.185 0.000 0.997 649 D CA 1.669 55.793 54.000 0.207 0.000 0.834 649 D CB -0.763 40.142 40.800 0.174 0.000 0.956 649 D HN 0.224 nan 8.370 nan 0.000 0.448 650 A N 0.422 123.373 122.820 0.218 0.000 1.902 650 A HA -0.125 4.193 4.320 -0.003 0.000 0.217 650 A C 2.398 180.073 177.584 0.151 0.000 1.181 650 A CA 1.010 53.153 52.037 0.177 0.000 0.623 650 A CB -0.798 18.364 19.000 0.270 0.000 0.818 650 A HN 0.237 nan 8.150 nan 0.000 0.443 651 L N -0.845 120.479 121.223 0.168 0.000 2.201 651 L HA -0.132 4.206 4.340 -0.003 0.000 0.212 651 L C 2.115 179.117 176.870 0.220 0.000 1.105 651 L CA 1.146 56.072 54.840 0.144 0.000 0.775 651 L CB -0.401 41.728 42.059 0.117 0.000 0.913 651 L HN 0.450 nan 8.230 nan 0.000 0.440 652 E N -0.155 120.198 120.200 0.256 0.000 2.511 652 E HA 0.005 4.353 4.350 -0.003 0.000 0.196 652 E C 1.341 178.021 176.600 0.133 0.000 1.066 652 E CA 0.455 56.985 56.400 0.217 0.000 0.871 652 E CB 0.103 29.903 29.700 0.167 0.000 0.863 652 E HN 0.523 nan 8.360 nan 0.000 0.520 653 G N 1.856 110.722 108.800 0.110 0.000 2.148 653 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.254 653 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.254 653 G C 0.057 174.995 174.900 0.063 0.000 0.981 653 G CA 0.205 45.350 45.100 0.074 0.000 0.670 653 G HN 0.173 nan 8.290 nan 0.000 0.528 654 K N 0.492 120.938 120.400 0.076 0.000 2.144 654 K HA 0.675 4.993 4.320 -0.003 0.000 0.270 654 K C 0.829 177.459 176.600 0.050 0.000 1.005 654 K CA -0.038 56.286 56.287 0.062 0.000 0.932 654 K CB 1.313 33.856 32.500 0.072 0.000 1.021 654 K HN 0.507 nan 8.250 nan 0.000 0.462 655 A N 3.091 125.932 122.820 0.035 0.000 2.520 655 A HA 0.043 4.361 4.320 -0.003 0.000 0.245 655 A C 0.170 177.771 177.584 0.029 0.000 1.072 655 A CA -0.208 51.842 52.037 0.021 0.000 0.761 655 A CB -0.220 18.790 19.000 0.016 0.000 1.004 655 A HN 0.859 nan 8.150 nan 0.000 0.499 656 I N 2.007 122.586 120.570 0.014 0.000 2.683 656 I HA 0.035 4.203 4.170 -0.003 0.000 0.286 656 I C 0.309 176.447 176.117 0.036 0.000 1.175 656 I CA 0.268 61.586 61.300 0.029 0.000 1.429 656 I CB 0.365 38.354 38.000 -0.019 0.000 1.371 656 I HN 0.606 nan 8.210 nan 0.000 0.569 657 K N 6.926 127.359 120.400 0.054 0.000 2.258 657 K HA 0.677 4.995 4.320 -0.003 0.000 0.284 657 K C -0.121 176.503 176.600 0.040 0.000 1.051 657 K CA 0.163 56.476 56.287 0.043 0.000 0.923 657 K CB 1.127 33.655 32.500 0.046 0.000 1.046 657 K HN 0.850 nan 8.250 nan 0.000 0.474 658 T N 0.000 114.571 114.554 0.028 0.000 3.816 658 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 658 T CA 0.000 nan 62.100 nan 0.000 1.349 658 T CB 0.000 nan 68.868 nan 0.000 0.612 658 T HN 0.000 nan 8.240 nan 0.000 0.658