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 1zkx_1_A DATA FIRST_RESID 1 DATA SEQUENCE PKINSFNYND PVNDRTILYI KPGGCQEFYK SFNIMKNIWI IPERNVIGTT DATA SEQUENCE PQDFHPPTSL KNGDSSYYDP NYLQSDEEKD RFLKIVTKIF NRINNNLSGG DATA SEQUENCE ILLEELSKAN PYLGNDNTPD NQFHIGDASA VEIKFSNGSQ DILLPNVIIM DATA SEQUENCE GAEPDLFAAA SSNISLRNNY MPSNHGFGSI AIVTFSPEYS FRFNDNSMNE DATA SEQUENCE FIQDPALTLM HELIHSLHGL YGAKGITTKY TITXXXXXXX XXXXGTNIEE DATA SEQUENCE FLTFGGTDLN IITSAQSNDI YTNLLADYKK IASKLSKVQV SNPLLNPYKD DATA SEQUENCE VFEAKYGLDK DASGIYSVNI NKFNDIFKKL YSFTEFDLAT KFQVKCRQTY DATA SEQUENCE IGQYKYFKLS NLLNDSIYNI SEGYNINNLK VNFRGQNANL NPRIITPITG DATA SEQUENCE RGLVKKIIRF C 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.297 177.300 -0.005 0.000 1.155 1 P CA 0.000 63.101 63.100 0.001 0.000 0.800 1 P CB 0.000 31.708 31.700 0.014 0.000 0.726 2 K N 1.129 121.517 120.400 -0.020 0.000 2.172 2 K HA 0.530 4.850 4.320 -0.000 0.000 0.276 2 K C 0.077 176.647 176.600 -0.051 0.000 1.013 2 K CA -0.568 55.697 56.287 -0.037 0.000 0.913 2 K CB 1.152 33.623 32.500 -0.047 0.000 1.055 2 K HN 0.388 nan 8.250 nan 0.000 0.461 3 I N 2.835 123.368 120.570 -0.062 0.000 2.359 3 I HA 0.209 4.379 4.170 -0.000 0.000 0.294 3 I C 0.156 176.164 176.117 -0.181 0.000 0.987 3 I CA -0.752 60.491 61.300 -0.095 0.000 1.225 3 I CB 1.122 39.096 38.000 -0.043 0.000 1.366 3 I HN 0.320 nan 8.210 nan 0.000 0.466 4 N N 4.083 122.616 118.700 -0.279 0.000 2.438 4 N HA 0.280 5.020 4.740 -0.000 0.000 0.282 4 N C -0.631 174.480 175.510 -0.665 0.000 1.037 4 N CA -0.275 52.459 53.050 -0.526 0.000 0.942 4 N CB 1.694 39.758 38.487 -0.706 0.000 1.136 4 N HN 0.402 nan 8.380 nan 0.000 0.481 5 S N 2.225 117.547 115.700 -0.631 0.000 2.448 5 S HA 0.490 4.960 4.470 -0.000 0.000 0.320 5 S C -0.535 173.768 174.600 -0.495 0.000 1.071 5 S CA -0.572 57.366 58.200 -0.437 0.000 1.113 5 S CB -0.050 63.011 63.200 -0.231 0.000 0.972 5 S HN 0.290 nan 8.310 nan 0.000 0.465 6 F N 1.866 121.764 119.950 -0.086 0.000 2.483 6 F HA 0.486 5.013 4.527 -0.000 0.000 0.329 6 F C 0.878 176.612 175.800 -0.111 0.000 1.064 6 F CA -1.113 56.849 58.000 -0.062 0.000 0.986 6 F CB 1.020 40.016 39.000 -0.007 0.000 1.218 6 F HN 0.329 nan 8.300 nan 0.000 0.484 7 N N 0.372 119.180 118.700 0.180 0.000 2.456 7 N HA 0.073 4.813 4.740 -0.000 0.000 0.296 7 N C 0.430 176.006 175.510 0.111 0.000 1.102 7 N CA -0.452 52.660 53.050 0.103 0.000 0.924 7 N CB 1.319 39.873 38.487 0.111 0.000 1.186 7 N HN 0.681 nan 8.380 nan 0.000 0.492 8 Y N 2.860 123.137 120.300 -0.038 0.000 2.224 8 Y HA -0.216 4.334 4.550 -0.000 0.000 0.289 8 Y C 1.806 177.850 175.900 0.240 0.000 1.146 8 Y CA 1.967 60.086 58.100 0.032 0.000 1.182 8 Y CB 0.001 38.481 38.460 0.034 0.000 0.983 8 Y HN 0.629 nan 8.280 nan 0.000 0.524 9 N N -0.699 118.093 118.700 0.153 0.000 2.515 9 N HA -0.091 4.649 4.740 -0.000 0.000 0.185 9 N C -0.449 175.094 175.510 0.054 0.000 1.109 9 N CA 0.691 53.785 53.050 0.073 0.000 0.903 9 N CB -0.822 37.734 38.487 0.115 0.000 0.969 9 N HN 0.116 nan 8.380 nan 0.000 0.450 10 D N 2.849 123.316 120.400 0.112 0.000 2.583 10 D HA 0.007 4.647 4.640 -0.000 0.000 0.232 10 D C -1.990 174.325 176.300 0.025 0.000 1.128 10 D CA -0.606 53.463 54.000 0.115 0.000 0.859 10 D CB 0.482 41.421 40.800 0.232 0.000 1.169 10 D HN 0.314 nan 8.370 nan 0.000 0.481 11 P HA -0.035 nan 4.420 nan 0.000 0.269 11 P C -0.208 177.029 177.300 -0.105 0.000 1.209 11 P CA -0.386 62.690 63.100 -0.040 0.000 0.776 11 P CB 0.651 32.345 31.700 -0.010 0.000 0.876 12 V N 3.441 123.265 119.914 -0.151 0.000 2.599 12 V HA -0.064 4.056 4.120 -0.000 0.000 0.300 12 V C 1.489 177.512 176.094 -0.119 0.000 1.034 12 V CA 0.687 62.850 62.300 -0.228 0.000 1.115 12 V CB -0.463 31.209 31.823 -0.252 0.000 0.934 12 V HN 0.735 nan 8.190 nan 0.000 0.485 13 N N 1.454 120.086 118.700 -0.113 0.000 2.197 13 N HA 0.097 4.837 4.740 -0.000 0.000 0.228 13 N C 0.136 175.636 175.510 -0.017 0.000 1.212 13 N CA -0.226 52.794 53.050 -0.049 0.000 0.883 13 N CB 0.209 38.678 38.487 -0.030 0.000 1.107 13 N HN 0.577 nan 8.380 nan 0.000 0.519 14 D N -0.294 120.118 120.400 0.019 0.000 3.018 14 D HA -0.227 4.413 4.640 -0.000 0.000 0.224 14 D C 0.715 177.103 176.300 0.147 0.000 1.185 14 D CA 0.892 54.982 54.000 0.151 0.000 0.858 14 D CB -0.470 40.335 40.800 0.009 0.000 1.112 14 D HN 0.622 nan 8.370 nan 0.000 0.415 15 R N -1.266 119.295 120.500 0.102 0.000 3.255 15 R HA 0.117 4.457 4.340 -0.000 0.000 0.151 15 R C 2.211 178.618 176.300 0.177 0.000 1.600 15 R CA 0.814 56.990 56.100 0.127 0.000 1.255 15 R CB -0.509 29.827 30.300 0.060 0.000 1.317 15 R HN 0.174 nan 8.270 nan 0.000 0.467 16 T N -0.861 113.719 114.554 0.044 0.000 3.057 16 T HA 0.361 4.710 4.350 -0.000 0.000 0.254 16 T C 0.885 175.412 174.700 -0.288 0.000 1.094 16 T CA 0.308 62.341 62.100 -0.112 0.000 1.088 16 T CB 0.189 69.051 68.868 -0.011 0.000 0.934 16 T HN -0.005 nan 8.240 nan 0.000 0.497 17 I N 2.550 122.976 120.570 -0.240 0.000 2.439 17 I HA 0.534 4.704 4.170 -0.000 0.000 0.283 17 I C -1.157 174.748 176.117 -0.353 0.000 1.023 17 I CA -1.232 59.781 61.300 -0.479 0.000 1.100 17 I CB 1.700 39.302 38.000 -0.664 0.000 1.238 17 I HN 0.141 nan 8.210 nan 0.000 0.445 18 L N 3.829 124.832 121.223 -0.368 0.000 2.816 18 L HA 0.622 4.962 4.340 -0.000 0.000 0.262 18 L C -1.600 174.900 176.870 -0.617 0.000 1.106 18 L CA -1.097 53.457 54.840 -0.477 0.000 0.973 18 L CB 0.509 42.450 42.059 -0.198 0.000 1.570 18 L HN 0.174 nan 8.230 nan 0.000 0.379 19 Y N 0.609 120.794 120.300 -0.191 0.000 2.330 19 Y HA 0.802 5.351 4.550 -0.000 0.000 0.336 19 Y C -0.090 175.800 175.900 -0.016 0.000 1.036 19 Y CA -0.523 57.521 58.100 -0.094 0.000 1.125 19 Y CB 1.349 39.728 38.460 -0.136 0.000 1.194 19 Y HN 0.331 nan 8.280 nan 0.000 0.469 20 I N 3.022 123.730 120.570 0.230 0.000 2.603 20 I HA 0.401 4.571 4.170 -0.000 0.000 0.300 20 I C -0.512 175.694 176.117 0.149 0.000 1.017 20 I CA -1.178 60.211 61.300 0.148 0.000 1.098 20 I CB 2.248 40.239 38.000 -0.015 0.000 1.279 20 I HN 0.465 nan 8.210 nan 0.000 0.437 21 K N 6.816 127.166 120.400 -0.084 0.000 2.530 21 K HA 0.462 4.781 4.320 -0.000 0.000 0.230 21 K C -2.684 173.824 176.600 -0.154 0.000 1.002 21 K CA -1.566 54.493 56.287 -0.380 0.000 1.014 21 K CB 1.200 33.066 32.500 -1.057 0.000 1.286 21 K HN 0.149 nan 8.250 nan 0.000 0.480 22 P HA 0.014 nan 4.420 nan 0.000 0.269 22 P C -0.092 177.200 177.300 -0.013 0.000 1.209 22 P CA -0.134 62.978 63.100 0.020 0.000 0.776 22 P CB 0.750 32.503 31.700 0.088 0.000 0.876 23 G N 1.242 110.036 108.800 -0.009 0.000 2.340 23 G HA2 0.346 4.306 3.960 -0.000 0.000 0.245 23 G HA3 0.346 4.306 3.960 -0.000 0.000 0.245 23 G C 0.891 175.797 174.900 0.010 0.000 1.294 23 G CA 0.301 45.394 45.100 -0.011 0.000 0.896 23 G HN 0.885 nan 8.290 nan 0.000 0.522 24 G N -0.042 108.759 108.800 0.001 0.000 2.148 24 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.203 24 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.203 24 G C 0.228 175.143 174.900 0.025 0.000 0.993 24 G CA 0.121 45.233 45.100 0.019 0.000 0.661 24 G HN 0.994 nan 8.290 nan 0.000 0.518 25 C N -0.988 118.311 119.300 -0.002 0.000 2.848 25 C HA 0.739 5.199 4.460 -0.000 0.000 0.317 25 C C 1.008 175.941 174.990 -0.095 0.000 1.260 25 C CA -0.448 58.571 59.018 0.002 0.000 1.656 25 C CB 2.023 29.814 27.740 0.085 0.000 2.174 25 C HN 0.462 nan 8.230 nan 0.000 0.479 26 Q N 0.092 119.828 119.800 -0.107 0.000 2.280 26 Q HA 0.180 4.519 4.340 -0.000 0.000 0.228 26 Q C 0.197 176.043 176.000 -0.257 0.000 0.857 26 Q CA 0.451 56.161 55.803 -0.155 0.000 0.939 26 Q CB 0.389 29.077 28.738 -0.084 0.000 1.114 26 Q HN 0.883 nan 8.270 nan 0.000 0.514 27 E N -1.184 118.793 120.200 -0.371 0.000 2.410 27 E HA 0.496 4.846 4.350 -0.000 0.000 0.269 27 E C -1.121 174.984 176.600 -0.825 0.000 0.937 27 E CA -0.974 55.132 56.400 -0.490 0.000 0.793 27 E CB 1.066 30.551 29.700 -0.359 0.000 1.314 27 E HN -0.149 nan 8.360 nan 0.000 0.447 28 F N 0.591 120.230 119.950 -0.518 0.000 2.379 28 F HA 0.380 4.907 4.527 -0.000 0.000 0.332 28 F C -0.496 175.019 175.800 -0.476 0.000 1.096 28 F CA -0.223 57.526 58.000 -0.418 0.000 1.105 28 F CB 0.751 39.616 39.000 -0.225 0.000 1.189 28 F HN 0.357 nan 8.300 nan 0.000 0.515 29 Y N 0.674 121.149 120.300 0.293 0.000 2.499 29 Y HA 0.341 4.891 4.550 -0.000 0.000 0.347 29 Y C -0.077 176.017 175.900 0.323 0.000 0.987 29 Y CA -1.613 56.654 58.100 0.279 0.000 1.044 29 Y CB 1.353 39.925 38.460 0.186 0.000 1.245 29 Y HN 0.403 nan 8.280 nan 0.000 0.461 30 K N 1.705 122.398 120.400 0.489 0.000 2.451 30 K HA 0.350 4.670 4.320 -0.000 0.000 0.280 30 K C -0.712 175.939 176.600 0.085 0.000 1.020 30 K CA 0.370 56.707 56.287 0.083 0.000 1.008 30 K CB 0.297 32.806 32.500 0.016 0.000 0.917 30 K HN 0.756 nan 8.250 nan 0.000 0.478 31 S N 2.903 118.463 115.700 -0.234 0.000 2.599 31 S HA 0.602 5.072 4.470 -0.000 0.000 0.294 31 S C -1.314 173.073 174.600 -0.356 0.000 1.094 31 S CA -0.724 57.495 58.200 0.030 0.000 0.931 31 S CB 0.863 64.201 63.200 0.231 0.000 1.093 31 S HN 0.450 nan 8.310 nan 0.000 0.488 32 F N 1.532 121.565 119.950 0.139 0.000 2.536 32 F HA 0.395 4.922 4.527 -0.000 0.000 0.322 32 F C 0.233 175.774 175.800 -0.432 0.000 1.144 32 F CA -0.973 56.852 58.000 -0.293 0.000 0.924 32 F CB 1.138 39.939 39.000 -0.333 0.000 1.181 32 F HN 0.429 nan 8.300 nan 0.000 0.438 33 N N 4.019 122.186 118.700 -0.890 0.000 2.671 33 N HA 0.077 4.816 4.740 -0.000 0.000 0.274 33 N C 1.064 176.386 175.510 -0.314 0.000 1.188 33 N CA 0.178 52.455 53.050 -1.289 0.000 1.065 33 N CB 0.114 37.620 38.487 -1.635 0.000 1.415 33 N HN 0.836 nan 8.380 nan 0.000 0.511 34 I N 2.015 122.468 120.570 -0.195 0.000 2.454 34 I HA -0.162 4.008 4.170 -0.000 0.000 0.254 34 I C 0.513 176.504 176.117 -0.210 0.000 1.156 34 I CA 1.047 62.260 61.300 -0.146 0.000 1.433 34 I CB 0.087 37.850 38.000 -0.396 0.000 1.082 34 I HN 0.623 nan 8.210 nan 0.000 0.432 35 M N -1.889 117.572 119.600 -0.231 0.000 3.012 35 M HA 0.327 4.807 4.480 -0.000 0.000 0.272 35 M C -0.533 175.692 176.300 -0.126 0.000 1.187 35 M CA -1.108 54.109 55.300 -0.139 0.000 0.813 35 M CB 0.807 33.370 32.600 -0.062 0.000 1.626 35 M HN -0.413 nan 8.290 nan 0.000 0.507 36 K N 2.426 122.791 120.400 -0.058 0.000 2.321 36 K HA 0.011 4.331 4.320 -0.000 0.000 0.266 36 K C -0.199 176.416 176.600 0.024 0.000 1.215 36 K CA 1.549 57.824 56.287 -0.020 0.000 1.225 36 K CB -0.935 31.562 32.500 -0.006 0.000 0.827 36 K HN 0.798 nan 8.250 nan 0.000 0.478 37 N N 1.824 120.565 118.700 0.069 0.000 2.909 37 N HA -0.238 4.501 4.740 -0.000 0.000 0.242 37 N C -0.711 174.937 175.510 0.229 0.000 0.975 37 N CA 1.291 54.455 53.050 0.191 0.000 0.921 37 N CB -1.161 37.409 38.487 0.138 0.000 1.112 37 N HN 0.516 nan 8.380 nan 0.000 0.581 38 I N 0.269 120.888 120.570 0.081 0.000 2.378 38 I HA 0.349 4.519 4.170 -0.000 0.000 0.291 38 I C -0.417 175.668 176.117 -0.053 0.000 0.992 38 I CA -0.571 60.793 61.300 0.107 0.000 1.154 38 I CB 0.937 38.982 38.000 0.075 0.000 1.315 38 I HN -0.087 nan 8.210 nan 0.000 0.448 39 W N 6.461 127.796 121.300 0.058 0.000 2.844 39 W HA 0.624 5.284 4.660 -0.000 0.000 0.340 39 W C -0.589 175.988 176.519 0.096 0.000 1.093 39 W CA -0.337 57.049 57.345 0.068 0.000 1.212 39 W CB 1.443 30.945 29.460 0.070 0.000 1.422 39 W HN 0.118 nan 8.180 nan 0.000 0.515 40 I N 4.061 124.823 120.570 0.321 0.000 2.404 40 I HA 0.410 4.580 4.170 -0.000 0.000 0.293 40 I C -0.488 175.893 176.117 0.440 0.000 0.992 40 I CA -0.936 60.551 61.300 0.312 0.000 1.149 40 I CB 1.208 39.312 38.000 0.174 0.000 1.315 40 I HN 0.177 nan 8.210 nan 0.000 0.446 41 I N 8.071 128.879 120.570 0.397 0.000 2.437 41 I HA 0.259 4.428 4.170 -0.000 0.000 0.279 41 I C -2.154 174.150 176.117 0.312 0.000 1.028 41 I CA -1.727 59.789 61.300 0.359 0.000 1.142 41 I CB 1.628 39.763 38.000 0.224 0.000 1.266 41 I HN 0.293 nan 8.210 nan 0.000 0.461 42 P HA 0.141 nan 4.420 nan 0.000 0.241 42 P C -0.665 176.586 177.300 -0.081 0.000 1.760 42 P CA 0.323 63.572 63.100 0.247 0.000 1.081 42 P CB 0.221 32.085 31.700 0.273 0.000 1.975 43 E N 1.526 121.584 120.200 -0.236 0.000 2.390 43 E HA 0.321 4.671 4.350 -0.000 0.000 0.277 43 E C -0.001 176.366 176.600 -0.387 0.000 0.939 43 E CA -1.006 55.175 56.400 -0.364 0.000 0.769 43 E CB 1.810 31.180 29.700 -0.550 0.000 1.251 43 E HN 0.175 nan 8.360 nan 0.000 0.450 44 R N 1.601 121.892 120.500 -0.348 0.000 2.623 44 R HA 0.091 4.431 4.340 -0.000 0.000 0.271 44 R C 0.429 176.672 176.300 -0.096 0.000 1.043 44 R CA -0.194 55.794 56.100 -0.188 0.000 1.083 44 R CB -0.046 30.182 30.300 -0.121 0.000 0.974 44 R HN 0.398 nan 8.270 nan 0.000 0.436 45 N N 2.918 121.636 118.700 0.030 0.000 2.402 45 N HA -0.027 4.713 4.740 -0.000 0.000 0.259 45 N C 0.908 176.526 175.510 0.180 0.000 1.167 45 N CA 0.017 53.103 53.050 0.060 0.000 0.949 45 N CB 0.710 39.242 38.487 0.075 0.000 1.212 45 N HN 0.425 nan 8.380 nan 0.000 0.493 46 V N 2.584 122.585 119.914 0.145 0.000 3.354 46 V HA 0.231 4.350 4.120 -0.000 0.000 0.258 46 V C 1.244 177.437 176.094 0.165 0.000 1.159 46 V CA -0.028 62.413 62.300 0.236 0.000 1.125 46 V CB -0.587 31.313 31.823 0.128 0.000 0.774 46 V HN 0.433 nan 8.190 nan 0.000 0.464 47 I N 3.033 123.670 120.570 0.112 0.000 3.089 47 I HA 0.149 4.319 4.170 -0.000 0.000 0.321 47 I C 1.645 177.809 176.117 0.078 0.000 1.222 47 I CA 1.788 63.139 61.300 0.086 0.000 1.452 47 I CB -0.414 37.629 38.000 0.072 0.000 1.321 47 I HN 0.572 nan 8.210 nan 0.000 0.539 48 G N 3.612 112.452 108.800 0.067 0.000 2.155 48 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.257 48 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.257 48 G C 0.235 175.172 174.900 0.062 0.000 0.983 48 G CA 0.538 45.671 45.100 0.055 0.000 0.676 48 G HN 0.912 nan 8.290 nan 0.000 0.528 49 T N -3.239 111.374 114.554 0.099 0.000 2.883 49 T HA 0.783 5.133 4.350 -0.000 0.000 0.284 49 T C -0.385 174.403 174.700 0.146 0.000 1.041 49 T CA 0.104 62.279 62.100 0.126 0.000 1.007 49 T CB 2.647 71.636 68.868 0.202 0.000 1.220 49 T HN 0.410 nan 8.240 nan 0.000 0.552 50 T N 2.227 116.881 114.554 0.166 0.000 2.848 50 T HA 0.459 4.809 4.350 -0.000 0.000 0.285 50 T C -2.066 172.765 174.700 0.218 0.000 0.995 50 T CA -1.310 60.877 62.100 0.145 0.000 0.970 50 T CB 1.611 70.536 68.868 0.096 0.000 0.976 50 T HN 0.346 nan 8.240 nan 0.000 0.441 51 P HA -0.233 nan 4.420 nan 0.000 0.221 51 P C 1.378 178.856 177.300 0.296 0.000 1.151 51 P CA 1.319 64.516 63.100 0.162 0.000 0.843 51 P CB 0.223 31.976 31.700 0.088 0.000 0.778 52 Q N -1.677 118.283 119.800 0.268 0.000 2.424 52 Q HA -0.021 4.319 4.340 -0.000 0.000 0.204 52 Q C 1.262 177.411 176.000 0.247 0.000 0.933 52 Q CA 0.801 56.788 55.803 0.306 0.000 0.929 52 Q CB -0.506 28.309 28.738 0.129 0.000 1.037 52 Q HN 0.379 nan 8.270 nan 0.000 0.511 53 D N -0.269 120.263 120.400 0.220 0.000 2.312 53 D HA -0.059 4.580 4.640 -0.000 0.000 0.211 53 D C 0.986 177.311 176.300 0.041 0.000 0.964 53 D CA 0.569 54.622 54.000 0.089 0.000 0.877 53 D CB -0.007 40.806 40.800 0.020 0.000 0.924 53 D HN 0.212 nan 8.370 nan 0.000 0.515 54 F N 0.167 120.156 119.950 0.065 0.000 2.569 54 F HA 0.028 4.555 4.527 -0.000 0.000 0.295 54 F C 1.352 177.140 175.800 -0.021 0.000 1.115 54 F CA 0.194 58.209 58.000 0.025 0.000 1.450 54 F CB -0.058 38.881 39.000 -0.102 0.000 1.107 54 F HN -0.081 nan 8.300 nan 0.000 0.563 55 H N 1.491 120.657 119.070 0.160 0.000 2.764 55 H HA 0.117 4.673 4.556 -0.000 0.000 0.341 55 H C -2.015 173.233 175.328 -0.133 0.000 1.072 55 H CA -1.614 54.450 56.048 0.027 0.000 1.444 55 H CB 0.229 29.992 29.762 0.002 0.000 1.458 55 H HN -0.202 nan 8.280 nan 0.000 0.572 56 P HA -0.042 nan 4.420 nan 0.000 0.261 56 P C -1.778 175.319 177.300 -0.337 0.000 1.183 56 P CA -0.649 62.272 63.100 -0.299 0.000 0.761 56 P CB 0.296 31.917 31.700 -0.133 0.000 0.785 57 P HA -0.075 nan 4.420 nan 0.000 0.216 57 P C 0.414 177.593 177.300 -0.201 0.000 1.153 57 P CA 1.440 64.330 63.100 -0.351 0.000 0.848 57 P CB 0.291 31.742 31.700 -0.416 0.000 0.787 58 T N -3.032 111.412 114.554 -0.184 0.000 2.906 58 T HA 0.452 4.802 4.350 -0.000 0.000 0.295 58 T C 0.767 175.424 174.700 -0.072 0.000 1.075 58 T CA -0.466 61.576 62.100 -0.096 0.000 1.005 58 T CB 1.396 70.226 68.868 -0.063 0.000 1.136 58 T HN -0.291 nan 8.240 nan 0.000 0.498 59 S N 1.826 117.504 115.700 -0.036 0.000 2.620 59 S HA 0.133 4.603 4.470 -0.000 0.000 0.234 59 S C 1.743 176.351 174.600 0.013 0.000 1.064 59 S CA 0.041 58.234 58.200 -0.013 0.000 0.920 59 S CB -0.172 63.023 63.200 -0.007 0.000 0.826 59 S HN 0.514 nan 8.310 nan 0.000 0.557 60 L N 1.824 123.054 121.223 0.012 0.000 2.291 60 L HA 0.134 4.473 4.340 -0.000 0.000 0.214 60 L C 1.364 178.253 176.870 0.031 0.000 1.120 60 L CA 1.596 56.450 54.840 0.023 0.000 0.799 60 L CB -0.606 41.464 42.059 0.017 0.000 0.925 60 L HN 0.166 nan 8.230 nan 0.000 0.446 61 K N -0.930 119.484 120.400 0.023 0.000 2.437 61 K HA 0.104 4.423 4.320 -0.000 0.000 0.205 61 K C 0.289 176.920 176.600 0.051 0.000 1.026 61 K CA -0.275 56.030 56.287 0.031 0.000 1.153 61 K CB -0.038 32.471 32.500 0.015 0.000 0.863 61 K HN 0.049 nan 8.250 nan 0.000 0.502 62 N N 1.057 119.797 118.700 0.066 0.000 2.452 62 N HA 0.083 4.823 4.740 -0.000 0.000 0.266 62 N C 0.766 176.404 175.510 0.213 0.000 1.175 62 N CA 1.212 54.331 53.050 0.115 0.000 0.945 62 N CB 0.805 39.346 38.487 0.090 0.000 1.063 62 N HN 0.360 nan 8.380 nan 0.000 0.472 63 G N 2.799 111.731 108.800 0.220 0.000 2.176 63 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.232 63 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.232 63 G C 0.609 175.659 174.900 0.250 0.000 0.986 63 G CA 0.243 45.466 45.100 0.205 0.000 0.643 63 G HN 0.616 nan 8.290 nan 0.000 0.522 64 D N 0.388 120.886 120.400 0.164 0.000 2.149 64 D HA 0.028 4.668 4.640 -0.000 0.000 0.206 64 D C 2.598 178.985 176.300 0.146 0.000 0.967 64 D CA 1.918 55.987 54.000 0.115 0.000 0.848 64 D CB 0.018 40.856 40.800 0.064 0.000 0.998 64 D HN 0.659 nan 8.370 nan 0.000 0.474 65 S N -0.989 114.801 115.700 0.151 0.000 2.554 65 S HA 0.146 4.615 4.470 -0.000 0.000 0.227 65 S C 0.662 175.368 174.600 0.176 0.000 1.050 65 S CA -0.208 58.071 58.200 0.132 0.000 0.927 65 S CB 0.693 63.930 63.200 0.062 0.000 0.859 65 S HN 0.148 nan 8.310 nan 0.000 0.494 66 S N -0.127 115.642 115.700 0.115 0.000 2.570 66 S HA 0.707 5.177 4.470 -0.000 0.000 0.270 66 S C -1.803 172.557 174.600 -0.400 0.000 1.149 66 S CA -0.710 57.401 58.200 -0.147 0.000 0.837 66 S CB 1.484 64.670 63.200 -0.022 0.000 1.124 66 S HN 0.328 nan 8.310 nan 0.000 0.465 67 Y N 1.012 120.610 120.300 -1.170 0.000 2.373 67 Y HA 0.680 5.230 4.550 -0.000 0.000 0.336 67 Y C -1.967 173.476 175.900 -0.761 0.000 0.979 67 Y CA -1.218 56.301 58.100 -0.969 0.000 1.080 67 Y CB 1.367 38.877 38.460 -1.583 0.000 1.190 67 Y HN 0.819 nan 8.280 nan 0.000 0.446 68 Y N 3.765 123.565 120.300 -0.834 0.000 2.446 68 Y HA 0.500 5.050 4.550 -0.000 0.000 0.345 68 Y C -0.551 174.924 175.900 -0.707 0.000 0.984 68 Y CA -0.854 56.873 58.100 -0.621 0.000 1.058 68 Y CB 1.974 40.214 38.460 -0.366 0.000 1.220 68 Y HN 0.523 nan 8.280 nan 0.000 0.455 69 D N 3.870 124.086 120.400 -0.307 0.000 2.491 69 D HA 0.114 4.754 4.640 -0.000 0.000 0.232 69 D C -2.369 173.913 176.300 -0.030 0.000 1.334 69 D CA -1.498 52.376 54.000 -0.210 0.000 0.909 69 D CB 1.550 42.190 40.800 -0.268 0.000 1.513 69 D HN 0.204 nan 8.370 nan 0.000 0.514 70 P HA -0.054 nan 4.420 nan 0.000 0.231 70 P C 0.367 177.610 177.300 -0.094 0.000 1.158 70 P CA 0.652 63.703 63.100 -0.081 0.000 0.763 70 P CB 0.250 31.750 31.700 -0.333 0.000 0.805 71 N N -1.897 116.783 118.700 -0.033 0.000 2.280 71 N HA -0.017 4.723 4.740 -0.000 0.000 0.192 71 N C 0.016 175.548 175.510 0.036 0.000 1.109 71 N CA -0.442 52.599 53.050 -0.015 0.000 0.855 71 N CB -0.105 38.386 38.487 0.007 0.000 0.974 71 N HN 0.099 nan 8.380 nan 0.000 0.482 72 Y N 1.825 122.090 120.300 -0.059 0.000 2.402 72 Y HA 0.142 4.692 4.550 -0.000 0.000 0.333 72 Y C 0.652 176.505 175.900 -0.079 0.000 1.076 72 Y CA -0.401 57.678 58.100 -0.035 0.000 1.299 72 Y CB 0.018 38.472 38.460 -0.010 0.000 1.197 72 Y HN 0.031 nan 8.280 nan 0.000 0.517 73 L N 5.512 126.360 121.223 -0.625 0.000 3.600 73 L HA -0.335 4.005 4.340 -0.000 0.000 0.424 73 L C 0.533 177.192 176.870 -0.352 0.000 1.260 73 L CA 0.269 54.732 54.840 -0.629 0.000 0.883 73 L CB -0.703 40.801 42.059 -0.925 0.000 1.895 73 L HN 0.707 nan 8.230 nan 0.000 0.827 74 Q N -0.736 118.933 119.800 -0.218 0.000 2.287 74 Q HA 0.174 4.514 4.340 -0.000 0.000 0.201 74 Q C 1.322 177.259 176.000 -0.105 0.000 0.946 74 Q CA 1.270 56.985 55.803 -0.147 0.000 0.868 74 Q CB 0.224 28.902 28.738 -0.101 0.000 0.967 74 Q HN 0.715 nan 8.270 nan 0.000 0.516 75 S N 0.948 116.595 115.700 -0.088 0.000 2.617 75 S HA 0.131 4.601 4.470 -0.000 0.000 0.269 75 S C 0.466 175.007 174.600 -0.099 0.000 1.292 75 S CA -0.471 57.695 58.200 -0.056 0.000 1.010 75 S CB 1.152 64.337 63.200 -0.024 0.000 0.944 75 S HN -0.057 nan 8.310 nan 0.000 0.536 76 D N 1.019 121.390 120.400 -0.048 0.000 2.123 76 D HA -0.114 4.526 4.640 -0.000 0.000 0.196 76 D C 1.762 177.980 176.300 -0.137 0.000 0.992 76 D CA 1.714 55.659 54.000 -0.091 0.000 0.833 76 D CB -0.321 40.571 40.800 0.152 0.000 0.954 76 D HN 0.843 nan 8.370 nan 0.000 0.455 77 E N 0.907 121.086 120.200 -0.034 0.000 2.219 77 E HA -0.200 4.150 4.350 -0.000 0.000 0.198 77 E C 1.529 178.104 176.600 -0.042 0.000 0.998 77 E CA 1.291 57.684 56.400 -0.012 0.000 0.818 77 E CB -0.063 29.646 29.700 0.015 0.000 0.741 77 E HN 0.394 nan 8.360 nan 0.000 0.477 78 E N -0.471 119.679 120.200 -0.083 0.000 2.170 78 E HA -0.037 4.312 4.350 -0.000 0.000 0.191 78 E C 1.883 178.411 176.600 -0.120 0.000 0.981 78 E CA 0.566 56.921 56.400 -0.076 0.000 0.830 78 E CB 0.086 29.724 29.700 -0.103 0.000 0.775 78 E HN 0.219 nan 8.360 nan 0.000 0.470 79 K N 0.866 121.108 120.400 -0.263 0.000 2.097 79 K HA -0.145 4.174 4.320 -0.000 0.000 0.205 79 K C 1.767 178.236 176.600 -0.217 0.000 1.050 79 K CA 1.405 57.484 56.287 -0.347 0.000 0.938 79 K CB -0.053 31.947 32.500 -0.834 0.000 0.718 79 K HN 0.003 nan 8.250 nan 0.000 0.442 80 D N 1.073 121.352 120.400 -0.201 0.000 2.144 80 D HA -0.168 4.472 4.640 -0.000 0.000 0.199 80 D C 2.021 178.322 176.300 0.003 0.000 0.984 80 D CA 1.068 55.058 54.000 -0.017 0.000 0.834 80 D CB 0.152 40.988 40.800 0.059 0.000 0.955 80 D HN 0.047 nan 8.370 nan 0.000 0.465 81 R N -0.974 119.536 120.500 0.017 0.000 2.066 81 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 81 R C 2.216 178.561 176.300 0.076 0.000 1.131 81 R CA 1.132 57.260 56.100 0.047 0.000 0.955 81 R CB -0.612 29.728 30.300 0.066 0.000 0.851 81 R HN 0.263 nan 8.270 nan 0.000 0.432 82 F N 1.456 121.379 119.950 -0.044 0.000 2.069 82 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 82 F C 1.997 177.796 175.800 -0.003 0.000 1.113 82 F CA 1.498 59.488 58.000 -0.017 0.000 1.214 82 F CB -0.626 38.338 39.000 -0.059 0.000 0.978 82 F HN 0.091 nan 8.300 nan 0.000 0.474 83 L N 0.953 122.160 121.223 -0.026 0.000 2.042 83 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 83 L C 2.243 179.024 176.870 -0.149 0.000 1.076 83 L CA 1.964 56.720 54.840 -0.139 0.000 0.749 83 L CB -0.881 41.089 42.059 -0.148 0.000 0.893 83 L HN 0.107 nan 8.230 nan 0.000 0.432 84 K N -0.791 119.556 120.400 -0.088 0.000 2.155 84 K HA -0.057 4.263 4.320 -0.000 0.000 0.203 84 K C 2.069 178.635 176.600 -0.057 0.000 1.052 84 K CA 1.470 57.721 56.287 -0.059 0.000 0.948 84 K CB -0.132 32.353 32.500 -0.023 0.000 0.728 84 K HN 0.386 nan 8.250 nan 0.000 0.448 85 I N 0.449 120.968 120.570 -0.086 0.000 2.286 85 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 85 I C 2.110 178.196 176.117 -0.051 0.000 1.104 85 I CA 0.854 62.114 61.300 -0.068 0.000 1.397 85 I CB -0.137 37.810 38.000 -0.088 0.000 1.072 85 I HN -0.105 nan 8.210 nan 0.000 0.417 86 V N 0.504 120.321 119.914 -0.161 0.000 2.427 86 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 86 V C 2.489 178.675 176.094 0.153 0.000 1.051 86 V CA 2.281 64.591 62.300 0.017 0.000 1.048 86 V CB -0.983 30.743 31.823 -0.160 0.000 0.666 86 V HN 0.456 nan 8.190 nan 0.000 0.456 87 T N -0.370 114.186 114.554 0.003 0.000 2.708 87 T HA -0.252 4.098 4.350 -0.000 0.000 0.266 87 T C 1.965 176.715 174.700 0.082 0.000 1.037 87 T CA 1.894 63.997 62.100 0.005 0.000 1.146 87 T CB -0.203 68.623 68.868 -0.070 0.000 0.865 87 T HN 0.461 nan 8.240 nan 0.000 0.435 88 K N 0.665 121.101 120.400 0.059 0.000 2.063 88 K HA -0.032 4.288 4.320 -0.000 0.000 0.208 88 K C 2.220 178.889 176.600 0.115 0.000 1.048 88 K CA 1.244 57.572 56.287 0.070 0.000 0.928 88 K CB -0.278 32.263 32.500 0.068 0.000 0.713 88 K HN 0.316 nan 8.250 nan 0.000 0.442 89 I N 0.146 120.813 120.570 0.162 0.000 2.315 89 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 89 I C 1.852 178.019 176.117 0.083 0.000 1.117 89 I CA 0.971 62.361 61.300 0.151 0.000 1.404 89 I CB -0.208 37.912 38.000 0.200 0.000 1.071 89 I HN 0.116 nan 8.210 nan 0.000 0.419 90 F N 1.300 121.247 119.950 -0.005 0.000 2.171 90 F HA -0.183 4.343 4.527 -0.000 0.000 0.300 90 F C 2.376 178.164 175.800 -0.020 0.000 1.090 90 F CA 1.357 59.341 58.000 -0.027 0.000 1.293 90 F CB -0.495 38.483 39.000 -0.037 0.000 1.013 90 F HN 0.122 nan 8.300 nan 0.000 0.486 91 N N -0.112 118.682 118.700 0.157 0.000 2.331 91 N HA -0.132 4.607 4.740 -0.000 0.000 0.180 91 N C 1.994 177.533 175.510 0.049 0.000 1.019 91 N CA 0.605 53.699 53.050 0.074 0.000 0.881 91 N CB -0.266 38.240 38.487 0.032 0.000 0.972 91 N HN 0.282 nan 8.380 nan 0.000 0.435 92 R N 0.715 121.242 120.500 0.045 0.000 2.066 92 R HA 0.059 4.399 4.340 -0.000 0.000 0.232 92 R C 0.869 177.261 176.300 0.152 0.000 1.131 92 R CA 0.681 56.809 56.100 0.048 0.000 0.955 92 R CB -0.045 30.258 30.300 0.005 0.000 0.851 92 R HN 0.037 nan 8.270 nan 0.000 0.432 93 I N 0.963 121.579 120.570 0.076 0.000 3.138 93 I HA -0.086 4.084 4.170 -0.000 0.000 0.288 93 I C 0.973 177.154 176.117 0.106 0.000 1.148 93 I CA 0.402 61.788 61.300 0.143 0.000 1.315 93 I CB 0.433 38.358 38.000 -0.125 0.000 1.426 93 I HN 0.484 nan 8.210 nan 0.000 0.615 94 N N 1.420 120.175 118.700 0.091 0.000 2.927 94 N HA -0.293 4.447 4.740 -0.000 0.000 0.215 94 N C 0.934 176.452 175.510 0.013 0.000 0.868 94 N CA 1.840 54.912 53.050 0.038 0.000 1.075 94 N CB -1.121 37.393 38.487 0.044 0.000 0.989 94 N HN 0.837 nan 8.380 nan 0.000 0.609 95 N N 0.150 118.865 118.700 0.026 0.000 2.398 95 N HA -0.054 4.685 4.740 -0.000 0.000 0.188 95 N C -0.529 174.925 175.510 -0.094 0.000 1.122 95 N CA 0.399 53.436 53.050 -0.021 0.000 0.866 95 N CB -0.088 38.396 38.487 -0.005 0.000 0.970 95 N HN 0.424 nan 8.380 nan 0.000 0.462 96 N N 0.943 119.562 118.700 -0.135 0.000 2.354 96 N HA 0.131 4.870 4.740 -0.000 0.000 0.287 96 N C 1.151 176.549 175.510 -0.186 0.000 1.016 96 N CA -0.357 52.498 53.050 -0.326 0.000 0.871 96 N CB 1.646 39.561 38.487 -0.952 0.000 1.299 96 N HN -0.026 nan 8.380 nan 0.000 0.482 97 L N 1.877 123.007 121.223 -0.155 0.000 2.043 97 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 97 L C 2.172 179.020 176.870 -0.037 0.000 1.075 97 L CA 1.269 56.062 54.840 -0.079 0.000 0.752 97 L CB -0.388 41.629 42.059 -0.070 0.000 0.891 97 L HN 0.523 nan 8.230 nan 0.000 0.432 98 S N 0.010 115.675 115.700 -0.058 0.000 2.356 98 S HA -0.132 4.338 4.470 -0.000 0.000 0.223 98 S C 2.050 176.723 174.600 0.122 0.000 1.032 98 S CA 1.283 59.520 58.200 0.062 0.000 1.005 98 S CB -0.721 62.512 63.200 0.055 0.000 0.867 98 S HN 0.615 nan 8.310 nan 0.000 0.449 99 G N 1.176 110.047 108.800 0.117 0.000 2.408 99 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.217 99 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.217 99 G C 1.431 176.342 174.900 0.019 0.000 1.150 99 G CA 0.864 46.052 45.100 0.147 0.000 0.776 99 G HN 0.561 nan 8.290 nan 0.000 0.542 100 G N 1.184 109.996 108.800 0.019 0.000 2.418 100 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.217 100 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.217 100 G C 1.643 176.544 174.900 0.001 0.000 1.158 100 G CA 0.884 45.986 45.100 0.003 0.000 0.771 100 G HN 0.315 nan 8.290 nan 0.000 0.545 101 I N 0.578 121.166 120.570 0.031 0.000 2.252 101 I HA -0.071 4.098 4.170 -0.000 0.000 0.245 101 I C 2.627 178.745 176.117 0.002 0.000 1.102 101 I CA 0.653 61.997 61.300 0.073 0.000 1.385 101 I CB -1.171 36.937 38.000 0.179 0.000 1.064 101 I HN 0.162 nan 8.210 nan 0.000 0.414 102 L N 1.088 122.209 121.223 -0.170 0.000 1.989 102 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 102 L C 2.421 179.111 176.870 -0.300 0.000 1.071 102 L CA 1.875 56.373 54.840 -0.570 0.000 0.749 102 L CB -0.754 40.883 42.059 -0.703 0.000 0.890 102 L HN 0.106 nan 8.230 nan 0.000 0.431 103 L N -0.681 120.440 121.223 -0.170 0.000 2.046 103 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 103 L C 2.599 179.453 176.870 -0.028 0.000 1.077 103 L CA 1.492 56.286 54.840 -0.078 0.000 0.747 103 L CB -0.695 41.354 42.059 -0.018 0.000 0.896 103 L HN 0.365 nan 8.230 nan 0.000 0.432 104 E N 0.442 120.632 120.200 -0.017 0.000 2.085 104 E HA -0.243 4.106 4.350 -0.000 0.000 0.194 104 E C 2.053 178.666 176.600 0.021 0.000 0.994 104 E CA 1.397 57.803 56.400 0.010 0.000 0.801 104 E CB 0.021 29.732 29.700 0.020 0.000 0.743 104 E HN 0.280 nan 8.360 nan 0.000 0.453 105 E N 0.267 120.477 120.200 0.017 0.000 2.031 105 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 105 E C 2.328 178.973 176.600 0.075 0.000 0.994 105 E CA 1.128 57.565 56.400 0.061 0.000 0.800 105 E CB -0.449 29.285 29.700 0.057 0.000 0.752 105 E HN 0.381 nan 8.360 nan 0.000 0.447 106 L N 1.416 122.649 121.223 0.017 0.000 2.187 106 L HA -0.182 4.158 4.340 -0.000 0.000 0.213 106 L C 2.525 179.427 176.870 0.053 0.000 1.100 106 L CA 1.448 56.311 54.840 0.038 0.000 0.765 106 L CB -0.551 41.508 42.059 0.000 0.000 0.904 106 L HN 0.124 nan 8.230 nan 0.000 0.437 107 S N -0.959 114.766 115.700 0.042 0.000 2.489 107 S HA -0.092 4.378 4.470 -0.000 0.000 0.228 107 S C 1.667 176.280 174.600 0.021 0.000 0.995 107 S CA 0.473 58.695 58.200 0.037 0.000 0.934 107 S CB -0.070 63.145 63.200 0.026 0.000 0.771 107 S HN 0.410 nan 8.310 nan 0.000 0.522 108 K N 0.742 121.156 120.400 0.024 0.000 2.373 108 K HA 0.407 4.727 4.320 -0.000 0.000 0.202 108 K C 0.453 177.034 176.600 -0.031 0.000 1.025 108 K CA 0.319 56.605 56.287 -0.002 0.000 1.115 108 K CB 0.597 33.107 32.500 0.015 0.000 0.858 108 K HN 0.377 nan 8.250 nan 0.000 0.525 109 A N 1.703 124.506 122.820 -0.028 0.000 3.163 109 A HA 0.136 4.456 4.320 -0.000 0.000 0.283 109 A C -0.641 176.864 177.584 -0.133 0.000 1.412 109 A CA -0.577 51.339 52.037 -0.202 0.000 1.053 109 A CB -0.637 18.318 19.000 -0.076 0.000 1.082 109 A HN 0.184 nan 8.150 nan 0.000 0.639 110 N N 2.139 120.825 118.700 -0.022 0.000 2.365 110 N HA 0.159 4.899 4.740 -0.000 0.000 0.265 110 N C -2.858 172.802 175.510 0.251 0.000 1.288 110 N CA -0.343 52.784 53.050 0.129 0.000 0.869 110 N CB -0.060 38.519 38.487 0.153 0.000 1.071 110 N HN 0.240 nan 8.380 nan 0.000 0.480 111 P HA -0.074 nan 4.420 nan 0.000 0.264 111 P C -0.446 176.999 177.300 0.241 0.000 1.193 111 P CA -0.002 63.220 63.100 0.202 0.000 0.763 111 P CB 0.123 31.915 31.700 0.152 0.000 0.810 112 Y N 3.999 124.322 120.300 0.038 0.000 2.702 112 Y HA -0.003 4.547 4.550 -0.000 0.000 0.336 112 Y C 0.346 176.136 175.900 -0.185 0.000 1.235 112 Y CA 0.308 58.153 58.100 -0.425 0.000 1.492 112 Y CB 0.122 38.459 38.460 -0.204 0.000 1.308 112 Y HN 0.219 nan 8.280 nan 0.000 0.589 113 L N 7.144 127.689 121.223 -1.130 0.000 2.399 113 L HA 0.448 4.788 4.340 -0.000 0.000 0.257 113 L C 0.535 177.202 176.870 -0.339 0.000 1.236 113 L CA 0.280 54.778 54.840 -0.570 0.000 1.144 113 L CB -0.940 40.741 42.059 -0.630 0.000 1.379 113 L HN 0.916 nan 8.230 nan 0.000 0.414 114 G N 1.881 110.659 108.800 -0.037 0.000 2.352 114 G HA2 0.242 4.202 3.960 -0.000 0.000 0.302 114 G HA3 0.242 4.202 3.960 -0.000 0.000 0.302 114 G C -1.879 172.851 174.900 -0.283 0.000 1.370 114 G CA -0.626 44.514 45.100 0.066 0.000 0.918 114 G HN 0.591 nan 8.290 nan 0.000 0.610 115 N N -1.843 116.487 118.700 -0.617 0.000 3.339 115 N HA 0.359 5.099 4.740 -0.000 0.000 0.275 115 N C 0.246 175.324 175.510 -0.719 0.000 1.514 115 N CA -0.053 52.129 53.050 -1.446 0.000 0.879 115 N CB 0.300 38.400 38.487 -0.645 0.000 1.557 115 N HN 0.280 nan 8.380 nan 0.000 0.524 116 D N -0.222 119.926 120.400 -0.420 0.000 2.170 116 D HA -0.199 4.441 4.640 -0.000 0.000 0.193 116 D C 0.095 176.231 176.300 -0.273 0.000 1.004 116 D CA 1.763 55.663 54.000 -0.167 0.000 0.860 116 D CB -0.477 40.246 40.800 -0.128 0.000 0.931 116 D HN 0.636 nan 8.370 nan 0.000 0.448 117 N N -0.124 118.322 118.700 -0.423 0.000 2.362 117 N HA 0.019 4.759 4.740 -0.000 0.000 0.211 117 N C -0.155 175.173 175.510 -0.304 0.000 1.170 117 N CA -0.017 52.812 53.050 -0.367 0.000 0.828 117 N CB 0.495 38.700 38.487 -0.471 0.000 1.034 117 N HN 0.168 nan 8.380 nan 0.000 0.475 118 T N -2.819 111.573 114.554 -0.271 0.000 2.907 118 T HA 0.439 4.789 4.350 -0.000 0.000 0.292 118 T C -3.032 171.585 174.700 -0.139 0.000 1.043 118 T CA -2.396 59.556 62.100 -0.247 0.000 1.003 118 T CB 2.119 70.818 68.868 -0.282 0.000 1.084 118 T HN -0.296 nan 8.240 nan 0.000 0.483 119 P HA 0.209 nan 4.420 nan 0.000 0.265 119 P C 0.058 177.347 177.300 -0.019 0.000 1.193 119 P CA -0.069 62.999 63.100 -0.054 0.000 0.765 119 P CB 0.389 32.062 31.700 -0.045 0.000 0.823 120 D N 1.295 121.689 120.400 -0.009 0.000 2.219 120 D HA -0.130 4.509 4.640 -0.000 0.000 0.205 120 D C 1.276 177.579 176.300 0.005 0.000 0.970 120 D CA 1.249 55.260 54.000 0.017 0.000 0.851 120 D CB -0.590 40.218 40.800 0.015 0.000 0.943 120 D HN 0.601 nan 8.370 nan 0.000 0.488 121 N N 0.140 118.830 118.700 -0.017 0.000 2.461 121 N HA -0.096 4.644 4.740 -0.000 0.000 0.188 121 N C 0.271 175.732 175.510 -0.082 0.000 1.134 121 N CA -0.134 52.891 53.050 -0.043 0.000 0.878 121 N CB 0.139 38.609 38.487 -0.028 0.000 0.972 121 N HN 0.244 nan 8.380 nan 0.000 0.456 122 Q N -0.446 119.316 119.800 -0.063 0.000 2.451 122 Q HA 0.334 4.674 4.340 -0.000 0.000 0.281 122 Q C -1.581 174.417 176.000 -0.003 0.000 1.099 122 Q CA -0.945 54.822 55.803 -0.059 0.000 0.806 122 Q CB 1.121 29.867 28.738 0.013 0.000 1.419 122 Q HN -0.084 nan 8.270 nan 0.000 0.427 123 F N 2.204 122.153 119.950 -0.002 0.000 2.375 123 F HA 0.253 4.780 4.527 -0.000 0.000 0.362 123 F C -0.117 175.650 175.800 -0.054 0.000 1.129 123 F CA -0.573 57.381 58.000 -0.076 0.000 1.154 123 F CB 0.270 39.196 39.000 -0.124 0.000 1.205 123 F HN 0.664 nan 8.300 nan 0.000 0.513 124 H N 4.084 123.196 119.070 0.071 0.000 2.527 124 H HA 0.524 5.080 4.556 -0.000 0.000 0.321 124 H C -0.641 174.660 175.328 -0.045 0.000 1.087 124 H CA -0.325 55.723 56.048 -0.001 0.000 1.337 124 H CB 0.681 30.429 29.762 -0.023 0.000 1.440 124 H HN 0.505 nan 8.280 nan 0.000 0.490 125 I N 5.824 126.002 120.570 -0.654 0.000 2.328 125 I HA 0.400 4.570 4.170 -0.000 0.000 0.287 125 I C 0.708 176.451 176.117 -0.623 0.000 1.012 125 I CA -0.265 60.742 61.300 -0.489 0.000 1.195 125 I CB 1.256 39.089 38.000 -0.278 0.000 1.350 125 I HN 0.735 nan 8.210 nan 0.000 0.464 126 G N 3.587 112.166 108.800 -0.369 0.000 3.042 126 G HA2 0.225 4.185 3.960 -0.000 0.000 0.278 126 G HA3 0.225 4.185 3.960 -0.000 0.000 0.278 126 G C 0.165 175.041 174.900 -0.041 0.000 1.371 126 G CA -0.331 44.683 45.100 -0.145 0.000 1.009 126 G HN 0.526 nan 8.290 nan 0.000 0.523 127 D N 0.046 120.455 120.400 0.015 0.000 2.384 127 D HA -0.075 4.565 4.640 -0.000 0.000 0.222 127 D C 2.186 178.508 176.300 0.037 0.000 0.976 127 D CA 1.063 55.074 54.000 0.019 0.000 0.915 127 D CB 0.208 41.028 40.800 0.032 0.000 0.896 127 D HN 0.349 nan 8.370 nan 0.000 0.523 128 A N 0.446 123.300 122.820 0.056 0.000 2.178 128 A HA 0.030 4.349 4.320 -0.000 0.000 0.211 128 A C 1.875 179.497 177.584 0.064 0.000 1.157 128 A CA 0.819 52.903 52.037 0.077 0.000 0.780 128 A CB 0.261 19.332 19.000 0.117 0.000 0.828 128 A HN 0.208 nan 8.150 nan 0.000 0.476 129 S N -2.994 112.723 115.700 0.028 0.000 2.820 129 S HA 0.647 5.117 4.470 -0.000 0.000 0.265 129 S C 0.204 174.796 174.600 -0.012 0.000 1.043 129 S CA 0.399 58.611 58.200 0.019 0.000 1.245 129 S CB -0.149 63.054 63.200 0.004 0.000 1.187 129 S HN 1.127 nan 8.310 nan 0.000 0.673 130 A N 1.326 124.128 122.820 -0.031 0.000 2.498 130 A HA 0.893 5.213 4.320 -0.000 0.000 0.298 130 A C -0.731 176.822 177.584 -0.050 0.000 1.075 130 A CA -0.661 51.345 52.037 -0.051 0.000 0.714 130 A CB 1.832 20.786 19.000 -0.076 0.000 1.299 130 A HN 1.147 nan 8.150 nan 0.000 0.407 131 V N -1.102 118.769 119.914 -0.071 0.000 2.925 131 V HA 0.660 4.780 4.120 -0.000 0.000 0.311 131 V C -0.551 175.495 176.094 -0.081 0.000 1.104 131 V CA -0.947 61.307 62.300 -0.076 0.000 0.954 131 V CB 1.466 33.234 31.823 -0.092 0.000 1.022 131 V HN 0.920 nan 8.190 nan 0.000 0.427 132 E N 3.164 123.332 120.200 -0.054 0.000 2.354 132 E HA 0.586 4.936 4.350 -0.000 0.000 0.269 132 E C -0.395 176.273 176.600 0.112 0.000 1.036 132 E CA -0.230 56.186 56.400 0.026 0.000 0.876 132 E CB 1.592 31.337 29.700 0.075 0.000 1.009 132 E HN 0.783 nan 8.360 nan 0.000 0.416 133 I N -1.299 119.274 120.570 0.006 0.000 3.002 133 I HA 0.608 4.778 4.170 -0.000 0.000 0.310 133 I C -0.788 175.057 176.117 -0.453 0.000 1.087 133 I CA -1.105 60.089 61.300 -0.176 0.000 1.017 133 I CB 2.075 39.802 38.000 -0.455 0.000 1.226 133 I HN 0.266 nan 8.210 nan 0.000 0.443 134 K N 2.666 122.669 120.400 -0.662 0.000 2.482 134 K HA 0.523 4.843 4.320 -0.000 0.000 0.251 134 K C -1.922 174.385 176.600 -0.489 0.000 0.936 134 K CA -0.513 55.308 56.287 -0.776 0.000 0.791 134 K CB 1.935 33.709 32.500 -1.210 0.000 1.213 134 K HN 0.534 nan 8.250 nan 0.000 0.428 135 F N 0.841 120.729 119.950 -0.103 0.000 2.380 135 F HA 0.143 4.670 4.527 -0.000 0.000 0.321 135 F C 1.963 177.778 175.800 0.024 0.000 1.103 135 F CA -0.296 57.681 58.000 -0.039 0.000 1.067 135 F CB 1.458 40.423 39.000 -0.058 0.000 1.265 135 F HN 0.704 nan 8.300 nan 0.000 0.517 136 S N 0.179 116.035 115.700 0.260 0.000 2.419 136 S HA -0.232 4.238 4.470 -0.000 0.000 0.235 136 S C 1.396 176.056 174.600 0.099 0.000 1.019 136 S CA 1.325 59.639 58.200 0.190 0.000 0.982 136 S CB -0.732 62.536 63.200 0.113 0.000 0.789 136 S HN 0.777 nan 8.310 nan 0.000 0.490 137 N N 1.574 120.331 118.700 0.094 0.000 2.461 137 N HA 0.117 4.857 4.740 -0.000 0.000 0.188 137 N C 1.322 176.845 175.510 0.022 0.000 1.134 137 N CA 1.032 54.106 53.050 0.041 0.000 0.878 137 N CB -0.381 38.118 38.487 0.021 0.000 0.972 137 N HN 0.642 nan 8.380 nan 0.000 0.456 138 G N -0.010 108.797 108.800 0.013 0.000 2.299 138 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.237 138 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.237 138 G C 0.234 175.101 174.900 -0.055 0.000 1.027 138 G CA 0.492 45.558 45.100 -0.056 0.000 0.619 138 G HN 0.843 nan 8.290 nan 0.000 0.513 139 S N 0.007 115.728 115.700 0.035 0.000 2.587 139 S HA 0.610 5.080 4.470 -0.000 0.000 0.260 139 S C 0.085 174.690 174.600 0.008 0.000 1.353 139 S CA 0.620 58.856 58.200 0.059 0.000 0.995 139 S CB 1.537 64.819 63.200 0.137 0.000 0.912 139 S HN 0.740 nan 8.310 nan 0.000 0.568 140 Q N -0.326 119.465 119.800 -0.015 0.000 2.496 140 Q HA 0.652 4.992 4.340 -0.000 0.000 0.286 140 Q C -0.986 174.985 176.000 -0.049 0.000 1.103 140 Q CA -0.751 54.968 55.803 -0.141 0.000 0.813 140 Q CB 1.958 30.626 28.738 -0.116 0.000 1.444 140 Q HN 0.823 nan 8.270 nan 0.000 0.443 141 D N -0.849 119.475 120.400 -0.126 0.000 3.805 141 D HA 0.372 5.012 4.640 -0.000 0.000 0.358 141 D C -1.650 174.606 176.300 -0.074 0.000 1.539 141 D CA -0.287 53.691 54.000 -0.035 0.000 0.948 141 D CB 0.691 41.546 40.800 0.093 0.000 1.486 141 D HN 0.514 nan 8.370 nan 0.000 0.594 142 I N -0.885 119.654 120.570 -0.051 0.000 2.969 142 I HA 0.733 4.902 4.170 -0.000 0.000 0.307 142 I C -1.705 174.367 176.117 -0.075 0.000 1.149 142 I CA -1.000 60.260 61.300 -0.068 0.000 1.008 142 I CB 2.517 40.489 38.000 -0.047 0.000 1.232 142 I HN 0.270 nan 8.210 nan 0.000 0.435 143 L N 4.504 125.660 121.223 -0.112 0.000 2.362 143 L HA 0.607 4.947 4.340 -0.000 0.000 0.271 143 L C -1.416 175.407 176.870 -0.078 0.000 1.002 143 L CA -0.460 54.304 54.840 -0.126 0.000 0.818 143 L CB 1.997 43.872 42.059 -0.306 0.000 1.298 143 L HN 0.637 nan 8.230 nan 0.000 0.420 144 L N 6.957 128.174 121.223 -0.011 0.000 2.435 144 L HA 0.478 4.818 4.340 -0.000 0.000 0.253 144 L C -2.203 174.712 176.870 0.075 0.000 1.087 144 L CA -1.339 53.517 54.840 0.026 0.000 0.950 144 L CB 0.760 42.856 42.059 0.061 0.000 1.304 144 L HN 0.490 nan 8.230 nan 0.000 0.453 145 P HA 0.365 nan 4.420 nan 0.000 0.283 145 P C -0.544 176.838 177.300 0.137 0.000 1.278 145 P CA -0.478 62.706 63.100 0.139 0.000 0.834 145 P CB 1.997 33.760 31.700 0.105 0.000 1.150 146 N N -1.223 117.577 118.700 0.168 0.000 2.499 146 N HA 0.134 4.873 4.740 -0.000 0.000 0.182 146 N C -0.079 175.515 175.510 0.140 0.000 1.034 146 N CA 0.672 53.802 53.050 0.133 0.000 0.882 146 N CB 0.178 38.734 38.487 0.114 0.000 1.125 146 N HN 0.142 nan 8.380 nan 0.000 0.436 147 V N 0.944 120.965 119.914 0.179 0.000 3.007 147 V HA 0.519 4.638 4.120 -0.000 0.000 0.311 147 V C -1.035 175.197 176.094 0.230 0.000 1.120 147 V CA -0.759 61.649 62.300 0.179 0.000 0.980 147 V CB 2.994 34.917 31.823 0.167 0.000 1.033 147 V HN -0.067 nan 8.190 nan 0.000 0.429 148 I N 4.454 125.149 120.570 0.209 0.000 2.529 148 I HA 0.393 4.563 4.170 -0.000 0.000 0.284 148 I C -1.088 175.169 176.117 0.234 0.000 1.088 148 I CA -0.403 61.040 61.300 0.239 0.000 1.062 148 I CB 1.854 39.969 38.000 0.191 0.000 1.218 148 I HN 0.343 nan 8.210 nan 0.000 0.442 149 I N 6.396 127.129 120.570 0.273 0.000 2.352 149 I HA 0.418 4.587 4.170 -0.000 0.000 0.290 149 I C 0.139 176.465 176.117 0.348 0.000 1.036 149 I CA 0.039 61.526 61.300 0.312 0.000 1.336 149 I CB 0.957 39.166 38.000 0.349 0.000 1.407 149 I HN 0.571 nan 8.210 nan 0.000 0.497 150 M N 3.372 123.172 119.600 0.333 0.000 2.761 150 M HA 0.565 5.044 4.480 -0.000 0.000 0.305 150 M C 0.655 177.120 176.300 0.275 0.000 1.235 150 M CA -0.566 54.886 55.300 0.253 0.000 0.850 150 M CB 2.455 35.126 32.600 0.117 0.000 1.744 150 M HN 0.671 nan 8.290 nan 0.000 0.480 151 G N 0.089 108.838 108.800 -0.085 0.000 2.535 151 G HA2 0.581 4.541 3.960 -0.000 0.000 0.282 151 G HA3 0.581 4.541 3.960 -0.000 0.000 0.282 151 G C -0.591 174.283 174.900 -0.042 0.000 1.350 151 G CA -0.615 44.250 45.100 -0.392 0.000 1.039 151 G HN 0.855 nan 8.290 nan 0.000 0.509 152 A N -0.539 122.297 122.820 0.027 0.000 2.540 152 A HA 0.419 4.739 4.320 -0.000 0.000 0.239 152 A C 0.848 178.486 177.584 0.090 0.000 1.061 152 A CA 0.436 52.549 52.037 0.127 0.000 0.758 152 A CB -0.189 18.943 19.000 0.220 0.000 0.991 152 A HN 0.804 nan 8.150 nan 0.000 0.502 153 E N 2.972 123.181 120.200 0.016 0.000 3.218 153 E HA 0.269 4.619 4.350 -0.000 0.000 0.265 153 E C -1.932 174.464 176.600 -0.339 0.000 1.393 153 E CA -1.123 55.227 56.400 -0.084 0.000 1.160 153 E CB -0.391 29.244 29.700 -0.107 0.000 1.272 153 E HN 0.326 nan 8.360 nan 0.000 0.720 154 P HA -0.193 nan 4.420 nan 0.000 0.216 154 P C -0.155 176.604 177.300 -0.901 0.000 1.157 154 P CA 1.947 64.491 63.100 -0.926 0.000 0.880 154 P CB -0.091 31.185 31.700 -0.706 0.000 0.791 155 D N -0.948 118.950 120.400 -0.836 0.000 2.347 155 D HA 0.061 4.701 4.640 -0.000 0.000 0.235 155 D C 0.854 176.811 176.300 -0.570 0.000 1.149 155 D CA -0.222 53.204 54.000 -0.957 0.000 0.850 155 D CB 0.308 40.710 40.800 -0.663 0.000 1.061 155 D HN -0.233 nan 8.370 nan 0.000 0.487 156 L N 3.796 124.634 121.223 -0.641 0.000 2.353 156 L HA -0.056 4.284 4.340 -0.000 0.000 0.220 156 L C 1.612 178.360 176.870 -0.203 0.000 1.133 156 L CA 0.882 55.453 54.840 -0.448 0.000 0.798 156 L CB -0.501 41.132 42.059 -0.709 0.000 0.922 156 L HN 0.479 nan 8.230 nan 0.000 0.445 157 F N -0.334 119.395 119.950 -0.367 0.000 2.780 157 F HA 0.273 4.799 4.527 -0.000 0.000 0.299 157 F C 1.507 177.187 175.800 -0.201 0.000 1.146 157 F CA -0.578 57.204 58.000 -0.363 0.000 1.428 157 F CB -1.289 37.155 39.000 -0.925 0.000 1.115 157 F HN -0.061 nan 8.300 nan 0.000 0.583 158 A N 0.449 123.279 122.820 0.018 0.000 2.327 158 A HA 0.736 5.056 4.320 -0.000 0.000 0.283 158 A C -0.028 177.667 177.584 0.186 0.000 1.127 158 A CA 0.130 52.207 52.037 0.067 0.000 0.810 158 A CB 0.173 19.159 19.000 -0.023 0.000 1.066 158 A HN 0.191 nan 8.150 nan 0.000 0.492 159 A N 0.952 123.915 122.820 0.238 0.000 2.422 159 A HA 0.928 5.248 4.320 -0.000 0.000 0.302 159 A C -0.243 177.494 177.584 0.256 0.000 1.041 159 A CA 0.132 52.357 52.037 0.314 0.000 0.708 159 A CB 1.370 20.614 19.000 0.407 0.000 1.257 159 A HN 2.608 nan 8.150 nan 0.000 0.414 160 A N 0.403 123.371 122.820 0.247 0.000 2.540 160 A HA 0.890 5.209 4.320 -0.000 0.000 0.291 160 A C -0.696 177.005 177.584 0.195 0.000 1.083 160 A CA 0.179 52.345 52.037 0.215 0.000 0.650 160 A CB 0.775 19.870 19.000 0.157 0.000 1.292 160 A HN 2.145 nan 8.150 nan 0.000 0.435 161 S N -0.156 115.651 115.700 0.178 0.000 2.575 161 S HA 0.785 5.255 4.470 -0.000 0.000 0.278 161 S C -0.926 173.735 174.600 0.101 0.000 1.139 161 S CA 0.378 58.667 58.200 0.148 0.000 0.954 161 S CB 1.105 64.412 63.200 0.178 0.000 1.054 161 S HN 2.087 nan 8.310 nan 0.000 0.483 162 S N 4.042 119.796 115.700 0.090 0.000 2.548 162 S HA 0.578 5.048 4.470 -0.000 0.000 0.276 162 S C -1.134 173.507 174.600 0.069 0.000 1.129 162 S CA -1.108 57.132 58.200 0.065 0.000 0.931 162 S CB 1.187 64.422 63.200 0.059 0.000 1.068 162 S HN 0.691 nan 8.310 nan 0.000 0.480 163 N N 1.413 120.147 118.700 0.057 0.000 2.495 163 N HA 0.360 5.100 4.740 -0.000 0.000 0.280 163 N C -0.279 175.265 175.510 0.055 0.000 1.168 163 N CA -0.587 52.501 53.050 0.063 0.000 0.978 163 N CB 0.665 39.190 38.487 0.062 0.000 1.191 163 N HN 0.559 nan 8.380 nan 0.000 0.497 164 I N 0.943 121.551 120.570 0.063 0.000 2.618 164 I HA -0.062 4.108 4.170 -0.000 0.000 0.284 164 I C 1.104 177.254 176.117 0.054 0.000 1.146 164 I CA 0.420 61.756 61.300 0.060 0.000 1.425 164 I CB -0.078 37.962 38.000 0.067 0.000 1.383 164 I HN 0.310 nan 8.210 nan 0.000 0.562 165 S N 7.479 123.210 115.700 0.053 0.000 2.420 165 S HA 0.527 4.997 4.470 -0.000 0.000 0.313 165 S C -0.040 174.610 174.600 0.084 0.000 1.079 165 S CA -0.713 57.519 58.200 0.054 0.000 1.104 165 S CB 0.219 63.446 63.200 0.045 0.000 0.969 165 S HN 0.417 nan 8.310 nan 0.000 0.471 166 L N 3.890 125.189 121.223 0.128 0.000 2.470 166 L HA 0.406 4.746 4.340 -0.000 0.000 0.243 166 L C 1.165 178.119 176.870 0.140 0.000 1.227 166 L CA -0.929 54.007 54.840 0.160 0.000 0.824 166 L CB 0.214 42.427 42.059 0.256 0.000 1.175 166 L HN 0.615 nan 8.230 nan 0.000 0.503 167 R N 0.881 121.448 120.500 0.112 0.000 2.817 167 R HA -0.065 4.274 4.340 -0.000 0.000 0.264 167 R C 0.596 176.960 176.300 0.107 0.000 1.009 167 R CA 0.095 56.247 56.100 0.086 0.000 1.133 167 R CB -0.207 30.127 30.300 0.056 0.000 1.013 167 R HN 0.599 nan 8.270 nan 0.000 0.453 168 N N 0.840 119.588 118.700 0.080 0.000 2.778 168 N HA -0.238 4.502 4.740 -0.000 0.000 0.249 168 N C -0.867 174.709 175.510 0.109 0.000 1.069 168 N CA 1.427 54.528 53.050 0.084 0.000 0.831 168 N CB -0.987 37.549 38.487 0.081 0.000 1.142 168 N HN 0.770 nan 8.380 nan 0.000 0.573 169 N N -1.868 116.897 118.700 0.109 0.000 2.754 169 N HA -0.261 4.479 4.740 -0.000 0.000 0.248 169 N C -0.477 175.110 175.510 0.129 0.000 1.093 169 N CA 1.039 54.148 53.050 0.097 0.000 0.699 169 N CB -1.803 36.725 38.487 0.069 0.000 1.016 169 N HN 0.596 nan 8.380 nan 0.000 0.552 170 Y N 0.938 121.281 120.300 0.072 0.000 2.442 170 Y HA 0.373 4.923 4.550 -0.000 0.000 0.330 170 Y C 0.357 176.335 175.900 0.130 0.000 1.129 170 Y CA -0.058 58.104 58.100 0.103 0.000 1.365 170 Y CB 0.513 39.013 38.460 0.068 0.000 1.233 170 Y HN 0.123 nan 8.280 nan 0.000 0.529 171 M N 9.873 129.101 119.600 -0.620 0.000 2.035 171 M HA 0.226 4.706 4.480 -0.000 0.000 0.286 171 M C -1.875 174.190 176.300 -0.392 0.000 0.907 171 M CA -1.782 53.286 55.300 -0.387 0.000 0.935 171 M CB 2.128 34.629 32.600 -0.165 0.000 1.557 171 M HN 0.461 nan 8.290 nan 0.000 0.426 172 P HA -0.158 nan 4.420 nan 0.000 0.221 172 P C 1.025 178.454 177.300 0.215 0.000 1.145 172 P CA 1.456 64.678 63.100 0.203 0.000 0.795 172 P CB -0.003 31.878 31.700 0.302 0.000 0.775 173 S N -1.096 114.651 115.700 0.079 0.000 2.507 173 S HA -0.067 4.403 4.470 -0.000 0.000 0.235 173 S C 1.497 176.093 174.600 -0.006 0.000 0.988 173 S CA 0.720 58.965 58.200 0.076 0.000 0.944 173 S CB -1.331 61.903 63.200 0.056 0.000 0.762 173 S HN 0.276 nan 8.310 nan 0.000 0.526 174 N N 0.290 118.891 118.700 -0.165 0.000 2.203 174 N HA 0.136 4.876 4.740 -0.000 0.000 0.207 174 N C -0.313 174.823 175.510 -0.623 0.000 1.130 174 N CA -0.007 52.807 53.050 -0.394 0.000 0.861 174 N CB 0.308 38.465 38.487 -0.551 0.000 1.005 174 N HN 0.453 nan 8.380 nan 0.000 0.507 175 H N -1.213 117.901 119.070 0.072 0.000 2.750 175 H HA 0.218 4.774 4.556 -0.000 0.000 0.239 175 H C 1.174 176.384 175.328 -0.196 0.000 1.210 175 H CA 0.390 56.465 56.048 0.044 0.000 0.936 175 H CB 0.757 30.680 29.762 0.268 0.000 2.074 175 H HN 0.253 nan 8.280 nan 0.000 0.622 176 G N 0.864 109.687 108.800 0.038 0.000 2.328 176 G HA2 -0.405 3.554 3.960 -0.000 0.000 0.256 176 G HA3 -0.405 3.554 3.960 -0.000 0.000 0.256 176 G C 0.998 175.937 174.900 0.065 0.000 1.014 176 G CA 0.817 45.998 45.100 0.135 0.000 0.620 176 G HN 0.396 nan 8.290 nan 0.000 0.530 177 F N 1.337 121.433 119.950 0.244 0.000 2.128 177 F HA 0.358 4.884 4.527 -0.000 0.000 0.295 177 F C 2.183 178.127 175.800 0.239 0.000 1.100 177 F CA 1.885 60.022 58.000 0.228 0.000 1.260 177 F CB -0.506 38.633 39.000 0.231 0.000 1.009 177 F HN 1.080 nan 8.300 nan 0.000 0.476 178 G N 0.039 109.063 108.800 0.373 0.000 2.795 178 G HA2 0.133 4.093 3.960 -0.000 0.000 0.664 178 G HA3 0.133 4.093 3.960 -0.000 0.000 0.664 178 G C -0.572 174.458 174.900 0.217 0.000 1.381 178 G CA -0.536 44.714 45.100 0.248 0.000 0.853 178 G HN 0.927 nan 8.290 nan 0.000 0.545 179 S N -1.542 114.253 115.700 0.157 0.000 2.611 179 S HA 0.681 5.151 4.470 -0.000 0.000 0.268 179 S C -0.115 174.550 174.600 0.109 0.000 1.156 179 S CA -0.363 57.915 58.200 0.129 0.000 0.817 179 S CB 1.045 64.314 63.200 0.115 0.000 1.122 179 S HN 1.480 nan 8.310 nan 0.000 0.466 180 I N 1.759 122.385 120.570 0.095 0.000 2.826 180 I HA 0.242 4.412 4.170 -0.000 0.000 0.295 180 I C 0.866 177.040 176.117 0.095 0.000 1.213 180 I CA 0.447 61.802 61.300 0.091 0.000 1.436 180 I CB 0.309 38.354 38.000 0.074 0.000 1.348 180 I HN 0.830 nan 8.210 nan 0.000 0.570 181 A N 8.080 130.962 122.820 0.103 0.000 2.260 181 A HA 0.651 4.971 4.320 -0.000 0.000 0.314 181 A C -0.589 177.063 177.584 0.113 0.000 1.257 181 A CA -0.466 51.633 52.037 0.103 0.000 0.871 181 A CB 0.233 19.293 19.000 0.100 0.000 1.166 181 A HN 0.540 nan 8.150 nan 0.000 0.522 182 I N 3.241 123.876 120.570 0.109 0.000 2.312 182 I HA 0.281 4.451 4.170 -0.000 0.000 0.290 182 I C -0.103 176.094 176.117 0.133 0.000 1.008 182 I CA -0.002 61.371 61.300 0.122 0.000 1.226 182 I CB 1.643 39.707 38.000 0.106 0.000 1.371 182 I HN 0.339 nan 8.210 nan 0.000 0.468 183 V N 5.471 125.479 119.914 0.157 0.000 2.481 183 V HA 0.451 4.571 4.120 -0.000 0.000 0.286 183 V C 0.240 176.468 176.094 0.223 0.000 1.042 183 V CA -0.483 61.920 62.300 0.171 0.000 0.928 183 V CB 1.697 33.607 31.823 0.144 0.000 0.986 183 V HN 0.704 nan 8.190 nan 0.000 0.462 184 T N 5.910 120.607 114.554 0.238 0.000 2.758 184 T HA 0.553 4.903 4.350 -0.000 0.000 0.285 184 T C -0.953 174.000 174.700 0.422 0.000 0.981 184 T CA -0.097 62.166 62.100 0.271 0.000 0.965 184 T CB 0.460 69.441 68.868 0.188 0.000 0.927 184 T HN 0.403 nan 8.240 nan 0.000 0.448 185 F N 2.534 122.649 119.950 0.276 0.000 2.539 185 F HA 0.592 5.119 4.527 -0.000 0.000 0.318 185 F C -0.129 175.925 175.800 0.423 0.000 1.135 185 F CA -1.441 56.755 58.000 0.327 0.000 0.915 185 F CB 2.169 41.367 39.000 0.331 0.000 1.176 185 F HN 0.423 nan 8.300 nan 0.000 0.440 186 S N 7.904 123.667 115.700 0.105 0.000 2.060 186 S HA 0.324 4.794 4.470 -0.000 0.000 0.156 186 S C -1.738 172.795 174.600 -0.111 0.000 1.690 186 S CA -1.337 56.938 58.200 0.125 0.000 1.238 186 S CB 0.234 63.577 63.200 0.238 0.000 1.150 186 S HN 0.519 nan 8.310 nan 0.000 0.437 187 P HA -0.151 nan 4.420 nan 0.000 0.220 187 P C 0.415 177.579 177.300 -0.226 0.000 1.144 187 P CA 1.138 63.882 63.100 -0.593 0.000 0.800 187 P CB 0.107 31.396 31.700 -0.685 0.000 0.772 188 E N -1.476 118.647 120.200 -0.129 0.000 2.403 188 E HA 0.053 4.403 4.350 -0.000 0.000 0.187 188 E C -0.468 175.745 176.600 -0.645 0.000 1.073 188 E CA 0.073 56.278 56.400 -0.325 0.000 0.888 188 E CB -0.189 29.304 29.700 -0.345 0.000 1.035 188 E HN 0.436 nan 8.360 nan 0.000 0.471 189 Y N -0.644 119.678 120.300 0.037 0.000 2.396 189 Y HA 0.318 4.868 4.550 -0.000 0.000 0.332 189 Y C 0.009 175.981 175.900 0.119 0.000 1.034 189 Y CA -0.726 57.452 58.100 0.130 0.000 1.057 189 Y CB 2.197 40.857 38.460 0.333 0.000 1.220 189 Y HN -0.204 nan 8.280 nan 0.000 0.440 190 S N 2.589 118.355 115.700 0.109 0.000 2.732 190 S HA 0.834 5.304 4.470 -0.000 0.000 0.293 190 S C -1.536 172.873 174.600 -0.319 0.000 1.159 190 S CA -0.641 57.508 58.200 -0.085 0.000 0.847 190 S CB 0.817 63.913 63.200 -0.173 0.000 1.169 190 S HN 0.469 nan 8.310 nan 0.000 0.501 191 F N 0.590 120.252 119.950 -0.480 0.000 2.556 191 F HA 0.770 5.297 4.527 -0.000 0.000 0.327 191 F C -0.137 175.591 175.800 -0.120 0.000 1.059 191 F CA -1.145 56.517 58.000 -0.564 0.000 0.953 191 F CB 0.912 39.362 39.000 -0.917 0.000 1.227 191 F HN 0.600 nan 8.300 nan 0.000 0.478 192 R N 1.993 122.633 120.500 0.233 0.000 2.486 192 R HA 0.676 5.016 4.340 -0.000 0.000 0.286 192 R C -1.672 174.857 176.300 0.382 0.000 0.999 192 R CA -0.535 55.667 56.100 0.170 0.000 0.993 192 R CB 1.210 31.644 30.300 0.223 0.000 1.084 192 R HN 0.858 nan 8.270 nan 0.000 0.487 193 F N -0.342 119.705 119.950 0.162 0.000 2.685 193 F HA 0.503 5.030 4.527 -0.000 0.000 0.315 193 F C -1.384 174.545 175.800 0.215 0.000 1.126 193 F CA -1.249 56.895 58.000 0.239 0.000 0.950 193 F CB 1.133 40.204 39.000 0.119 0.000 1.360 193 F HN 0.444 nan 8.300 nan 0.000 0.469 194 N N 0.463 119.437 118.700 0.456 0.000 2.443 194 N HA 0.405 5.145 4.740 -0.000 0.000 0.293 194 N C -1.517 174.257 175.510 0.441 0.000 1.159 194 N CA -0.866 52.364 53.050 0.300 0.000 0.904 194 N CB 1.369 39.986 38.487 0.215 0.000 1.214 194 N HN 0.789 nan 8.380 nan 0.000 0.513 195 D N -0.511 120.109 120.400 0.366 0.000 2.616 195 D HA 0.113 4.753 4.640 -0.000 0.000 0.260 195 D C 0.487 176.936 176.300 0.249 0.000 1.158 195 D CA -0.514 53.714 54.000 0.381 0.000 1.085 195 D CB -0.029 41.073 40.800 0.503 0.000 1.222 195 D HN 0.607 nan 8.370 nan 0.000 0.626 196 N N -0.057 118.772 118.700 0.214 0.000 2.069 196 N HA -0.262 4.478 4.740 -0.000 0.000 0.196 196 N C 0.864 176.449 175.510 0.125 0.000 1.024 196 N CA 2.304 55.447 53.050 0.155 0.000 0.869 196 N CB -0.749 37.820 38.487 0.138 0.000 1.035 196 N HN 0.347 nan 8.380 nan 0.000 0.434 197 S N -1.599 114.175 115.700 0.124 0.000 2.481 197 S HA 0.412 4.882 4.470 -0.000 0.000 0.243 197 S C 0.212 174.852 174.600 0.067 0.000 1.152 197 S CA -0.603 57.648 58.200 0.086 0.000 1.168 197 S CB -0.019 63.225 63.200 0.073 0.000 0.835 197 S HN 0.204 nan 8.310 nan 0.000 0.474 198 M N -0.297 119.350 119.600 0.078 0.000 2.762 198 M HA -0.201 4.279 4.480 -0.000 0.000 0.190 198 M C -0.629 175.662 176.300 -0.015 0.000 0.586 198 M CA 0.550 55.877 55.300 0.045 0.000 0.620 198 M CB -3.010 29.605 32.600 0.026 0.000 2.269 198 M HN 0.569 nan 8.290 nan 0.000 0.563 199 N N 1.203 119.889 118.700 -0.025 0.000 2.530 199 N HA 0.336 5.076 4.740 -0.000 0.000 0.277 199 N C -0.032 175.246 175.510 -0.386 0.000 1.168 199 N CA -0.113 52.800 53.050 -0.229 0.000 0.979 199 N CB 0.760 39.100 38.487 -0.245 0.000 1.141 199 N HN 0.215 nan 8.380 nan 0.000 0.459 200 E N 1.364 121.206 120.200 -0.597 0.000 2.151 200 E HA 0.358 4.708 4.350 -0.000 0.000 0.275 200 E C -1.051 175.004 176.600 -0.908 0.000 0.936 200 E CA -0.386 55.681 56.400 -0.556 0.000 0.777 200 E CB 1.147 30.649 29.700 -0.331 0.000 1.108 200 E HN 0.332 nan 8.360 nan 0.000 0.401 201 F N 1.693 121.282 119.950 -0.601 0.000 2.561 201 F HA 0.427 4.954 4.527 -0.000 0.000 0.321 201 F C 0.028 175.332 175.800 -0.827 0.000 1.065 201 F CA -1.149 56.409 58.000 -0.738 0.000 0.934 201 F CB 1.142 39.594 39.000 -0.912 0.000 1.215 201 F HN 0.242 nan 8.300 nan 0.000 0.471 202 I N 1.782 122.138 120.570 -0.356 0.000 2.359 202 I HA 0.193 4.363 4.170 -0.000 0.000 0.294 202 I C -0.072 175.935 176.117 -0.184 0.000 0.987 202 I CA -0.784 60.325 61.300 -0.318 0.000 1.225 202 I CB 1.274 39.053 38.000 -0.369 0.000 1.366 202 I HN 0.592 nan 8.210 nan 0.000 0.466 203 Q N 5.120 124.761 119.800 -0.264 0.000 2.255 203 Q HA -0.040 4.300 4.340 -0.000 0.000 0.280 203 Q C -0.201 175.706 176.000 -0.155 0.000 1.068 203 Q CA 0.347 55.970 55.803 -0.299 0.000 0.911 203 Q CB 0.240 28.251 28.738 -1.212 0.000 1.157 203 Q HN 0.417 nan 8.270 nan 0.000 0.380 204 D N 6.343 126.737 120.400 -0.010 0.000 2.434 204 D HA -0.009 4.631 4.640 -0.000 0.000 0.252 204 D C -1.551 174.738 176.300 -0.019 0.000 1.185 204 D CA -1.534 52.507 54.000 0.068 0.000 0.886 204 D CB 1.188 42.034 40.800 0.077 0.000 1.148 204 D HN 0.498 nan 8.370 nan 0.000 0.483 205 P HA -0.177 nan 4.420 nan 0.000 0.218 205 P C 0.889 178.278 177.300 0.149 0.000 1.146 205 P CA 0.956 64.083 63.100 0.044 0.000 0.813 205 P CB 0.222 31.874 31.700 -0.079 0.000 0.778 206 A N -0.557 122.289 122.820 0.044 0.000 2.016 206 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 206 A C 2.148 179.605 177.584 -0.212 0.000 1.162 206 A CA 0.817 52.819 52.037 -0.059 0.000 0.662 206 A CB -1.329 17.625 19.000 -0.077 0.000 0.812 206 A HN 0.168 nan 8.150 nan 0.000 0.450 207 L N -0.428 120.687 121.223 -0.179 0.000 2.109 207 L HA -0.044 4.295 4.340 -0.000 0.000 0.207 207 L C 2.363 179.177 176.870 -0.093 0.000 1.086 207 L CA 2.589 57.306 54.840 -0.205 0.000 0.760 207 L CB -0.996 40.968 42.059 -0.158 0.000 0.910 207 L HN 0.314 nan 8.230 nan 0.000 0.437 208 T N -0.138 114.413 114.554 -0.005 0.000 2.746 208 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 208 T C 1.778 176.472 174.700 -0.009 0.000 1.039 208 T CA 1.720 63.877 62.100 0.096 0.000 1.142 208 T CB -0.354 68.661 68.868 0.245 0.000 0.866 208 T HN 0.265 nan 8.240 nan 0.000 0.444 209 L N 0.852 121.950 121.223 -0.209 0.000 2.056 209 L HA 0.108 4.448 4.340 -0.000 0.000 0.207 209 L C 2.252 178.903 176.870 -0.364 0.000 1.078 209 L CA 1.672 56.189 54.840 -0.537 0.000 0.749 209 L CB -0.659 40.888 42.059 -0.853 0.000 0.901 209 L HN 0.263 nan 8.230 nan 0.000 0.433 210 M N -1.677 117.732 119.600 -0.319 0.000 2.213 210 M HA -0.228 4.251 4.480 -0.000 0.000 0.263 210 M C 2.235 178.386 176.300 -0.248 0.000 1.062 210 M CA 1.722 56.832 55.300 -0.316 0.000 1.105 210 M CB -0.603 31.798 32.600 -0.333 0.000 1.385 210 M HN 0.450 nan 8.290 nan 0.000 0.417 211 H N 0.724 119.652 119.070 -0.236 0.000 2.270 211 H HA -0.133 4.423 4.556 -0.000 0.000 0.299 211 H C 1.952 177.100 175.328 -0.300 0.000 1.077 211 H CA 1.899 57.811 56.048 -0.228 0.000 1.294 211 H CB 0.229 29.942 29.762 -0.082 0.000 1.371 211 H HN 0.170 nan 8.280 nan 0.000 0.491 212 E N 0.626 120.831 120.200 0.009 0.000 2.118 212 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 212 E C 2.551 179.090 176.600 -0.102 0.000 0.992 212 E CA 0.870 57.291 56.400 0.036 0.000 0.804 212 E CB -0.299 29.445 29.700 0.073 0.000 0.741 212 E HN 0.569 nan 8.360 nan 0.000 0.458 213 L N 0.308 121.407 121.223 -0.205 0.000 2.131 213 L HA -0.121 4.218 4.340 -0.000 0.000 0.210 213 L C 2.499 179.190 176.870 -0.298 0.000 1.092 213 L CA 0.733 55.436 54.840 -0.228 0.000 0.759 213 L CB -0.362 41.517 42.059 -0.299 0.000 0.903 213 L HN 0.092 nan 8.230 nan 0.000 0.435 214 I N -1.043 119.273 120.570 -0.422 0.000 2.286 214 I HA -0.292 3.878 4.170 -0.000 0.000 0.248 214 I C 2.589 178.323 176.117 -0.639 0.000 1.115 214 I CA 0.922 61.881 61.300 -0.568 0.000 1.392 214 I CB -0.421 37.229 38.000 -0.583 0.000 1.065 214 I HN 0.318 nan 8.210 nan 0.000 0.418 215 H N 0.089 118.937 119.070 -0.370 0.000 2.389 215 H HA -0.060 4.496 4.556 -0.000 0.000 0.299 215 H C 2.592 177.854 175.328 -0.110 0.000 1.081 215 H CA 1.299 57.230 56.048 -0.196 0.000 1.345 215 H CB -0.300 29.425 29.762 -0.061 0.000 1.393 215 H HN 0.220 nan 8.280 nan 0.000 0.520 216 S N 0.665 116.375 115.700 0.015 0.000 2.382 216 S HA -0.108 4.362 4.470 -0.000 0.000 0.228 216 S C 2.263 176.882 174.600 0.032 0.000 1.027 216 S CA 0.810 59.032 58.200 0.036 0.000 0.991 216 S CB -0.306 62.904 63.200 0.018 0.000 0.823 216 S HN 0.175 nan 8.310 nan 0.000 0.469 217 L N 1.704 122.887 121.223 -0.067 0.000 2.017 217 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 217 L C 1.957 178.923 176.870 0.160 0.000 1.073 217 L CA 1.939 56.782 54.840 0.004 0.000 0.745 217 L CB -0.823 41.142 42.059 -0.155 0.000 0.894 217 L HN 0.409 nan 8.230 nan 0.000 0.432 218 H N -1.543 117.550 119.070 0.038 0.000 2.387 218 H HA -0.072 4.484 4.556 -0.000 0.000 0.299 218 H C 2.056 177.457 175.328 0.121 0.000 1.090 218 H CA 0.563 56.634 56.048 0.038 0.000 1.332 218 H CB -0.230 29.553 29.762 0.035 0.000 1.386 218 H HN 0.540 nan 8.280 nan 0.000 0.516 219 G N 0.798 109.739 108.800 0.236 0.000 2.404 219 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.215 219 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.215 219 G C 1.614 176.622 174.900 0.180 0.000 1.174 219 G CA 0.495 45.700 45.100 0.175 0.000 0.780 219 G HN 0.210 nan 8.290 nan 0.000 0.537 220 L N -1.117 120.212 121.223 0.177 0.000 2.131 220 L HA -0.022 4.317 4.340 -0.000 0.000 0.210 220 L C 2.159 179.088 176.870 0.098 0.000 1.092 220 L CA 0.740 55.658 54.840 0.130 0.000 0.759 220 L CB -0.234 41.883 42.059 0.096 0.000 0.903 220 L HN 0.189 nan 8.230 nan 0.000 0.435 221 Y N 0.087 120.460 120.300 0.122 0.000 2.470 221 Y HA 0.218 4.767 4.550 -0.000 0.000 0.284 221 Y C 1.601 177.659 175.900 0.263 0.000 1.188 221 Y CA 0.079 58.272 58.100 0.155 0.000 1.269 221 Y CB -0.230 38.309 38.460 0.132 0.000 1.094 221 Y HN 0.185 nan 8.280 nan 0.000 0.518 222 G N 1.146 110.129 108.800 0.305 0.000 2.393 222 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.299 222 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.299 222 G C 0.576 175.594 174.900 0.196 0.000 0.990 222 G CA 0.485 45.726 45.100 0.234 0.000 1.118 222 G HN 0.582 nan 8.290 nan 0.000 0.513 223 A N -0.626 122.298 122.820 0.174 0.000 2.637 223 A HA 0.531 4.851 4.320 -0.000 0.000 0.293 223 A C 1.503 179.122 177.584 0.059 0.000 1.216 223 A CA 0.457 52.558 52.037 0.107 0.000 0.956 223 A CB 0.173 19.226 19.000 0.088 0.000 1.174 223 A HN 0.441 nan 8.150 nan 0.000 0.525 224 K N -0.398 120.022 120.400 0.034 0.000 2.374 224 K HA 0.096 4.416 4.320 -0.000 0.000 0.196 224 K C 1.932 178.487 176.600 -0.075 0.000 1.023 224 K CA 0.496 56.783 56.287 -0.000 0.000 1.103 224 K CB 0.309 32.816 32.500 0.012 0.000 0.848 224 K HN 0.448 nan 8.250 nan 0.000 0.528 225 G N 2.452 111.181 108.800 -0.118 0.000 2.545 225 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 225 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 225 G C 1.357 176.144 174.900 -0.189 0.000 1.218 225 G CA 0.738 45.731 45.100 -0.177 0.000 0.787 225 G HN 0.057 nan 8.290 nan 0.000 0.571 226 I N 1.928 122.379 120.570 -0.199 0.000 2.286 226 I HA -0.100 4.070 4.170 -0.000 0.000 0.245 226 I C 3.222 179.098 176.117 -0.403 0.000 1.104 226 I CA 1.947 63.023 61.300 -0.373 0.000 1.397 226 I CB -1.683 36.157 38.000 -0.266 0.000 1.072 226 I HN 0.398 nan 8.210 nan 0.000 0.417 227 T N -1.149 113.294 114.554 -0.185 0.000 2.788 227 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 227 T C 1.614 176.274 174.700 -0.067 0.000 1.044 227 T CA 1.815 63.858 62.100 -0.095 0.000 1.139 227 T CB -1.140 67.723 68.868 -0.009 0.000 0.867 227 T HN 0.429 nan 8.240 nan 0.000 0.454 228 T N -1.819 112.688 114.554 -0.078 0.000 3.219 228 T HA 0.347 4.697 4.350 -0.000 0.000 0.249 228 T C 1.443 176.105 174.700 -0.063 0.000 1.099 228 T CA 0.095 62.167 62.100 -0.047 0.000 0.988 228 T CB 0.016 68.857 68.868 -0.045 0.000 0.999 228 T HN 0.509 nan 8.240 nan 0.000 0.550 229 K N -0.228 120.086 120.400 -0.143 0.000 2.172 229 K HA 0.180 4.500 4.320 -0.000 0.000 0.203 229 K C -0.450 176.144 176.600 -0.009 0.000 1.040 229 K CA -0.029 56.172 56.287 -0.143 0.000 0.974 229 K CB 0.326 32.638 32.500 -0.314 0.000 0.857 229 K HN 0.270 nan 8.250 nan 0.000 0.464 230 Y N 1.851 122.152 120.300 0.001 0.000 2.335 230 Y HA 0.188 4.738 4.550 -0.000 0.000 0.331 230 Y C 0.464 176.356 175.900 -0.013 0.000 1.094 230 Y CA -0.872 57.221 58.100 -0.012 0.000 1.253 230 Y CB 0.831 39.275 38.460 -0.028 0.000 1.203 230 Y HN 0.119 nan 8.280 nan 0.000 0.508 231 T N 0.623 115.265 114.554 0.146 0.000 2.916 231 T HA 0.834 5.183 4.350 -0.000 0.000 0.292 231 T C -0.658 174.048 174.700 0.011 0.000 1.064 231 T CA -0.936 61.211 62.100 0.078 0.000 1.011 231 T CB 1.616 70.533 68.868 0.082 0.000 1.152 231 T HN 0.398 nan 8.240 nan 0.000 0.510 232 I N 2.498 123.053 120.570 -0.025 0.000 2.362 232 I HA 0.377 4.547 4.170 -0.000 0.000 0.289 232 I C 1.024 177.149 176.117 0.013 0.000 0.994 232 I CA -0.819 60.438 61.300 -0.072 0.000 1.158 232 I CB 2.059 39.925 38.000 -0.223 0.000 1.315 232 I HN 0.967 nan 8.210 nan 0.000 0.451 246 T N 3.048 117.733 114.554 0.218 0.000 2.770 246 T HA 0.517 4.866 4.350 -0.000 0.000 0.283 246 T C -0.284 174.606 174.700 0.316 0.000 0.988 246 T CA -0.637 61.654 62.100 0.318 0.000 0.957 246 T CB 1.079 70.241 68.868 0.491 0.000 0.930 246 T HN 0.392 nan 8.240 nan 0.000 0.443 247 N N 2.283 121.117 118.700 0.224 0.000 2.381 247 N HA 0.054 4.794 4.740 -0.000 0.000 0.241 247 N C 1.676 177.348 175.510 0.271 0.000 1.279 247 N CA -0.255 52.897 53.050 0.170 0.000 0.896 247 N CB 0.855 39.401 38.487 0.098 0.000 1.118 247 N HN 0.729 nan 8.380 nan 0.000 0.438 248 I N -1.978 118.697 120.570 0.174 0.000 3.334 248 I HA -0.073 4.096 4.170 -0.000 0.000 0.282 248 I C 1.731 177.997 176.117 0.248 0.000 1.313 248 I CA 0.881 62.299 61.300 0.196 0.000 1.396 248 I CB -0.144 37.896 38.000 0.067 0.000 1.054 248 I HN 0.402 nan 8.210 nan 0.000 0.495 249 E N 2.182 122.495 120.200 0.188 0.000 2.072 249 E HA -0.228 4.121 4.350 -0.000 0.000 0.191 249 E C 2.002 178.745 176.600 0.239 0.000 0.985 249 E CA 1.568 58.077 56.400 0.182 0.000 0.801 249 E CB -0.088 29.674 29.700 0.103 0.000 0.750 249 E HN 0.495 nan 8.360 nan 0.000 0.452 250 E N -0.358 119.938 120.200 0.161 0.000 2.106 250 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 250 E C 1.975 178.481 176.600 -0.155 0.000 0.984 250 E CA 0.839 57.171 56.400 -0.114 0.000 0.806 250 E CB -0.398 28.958 29.700 -0.573 0.000 0.750 250 E HN 0.382 nan 8.360 nan 0.000 0.458 251 F N 0.717 120.668 119.950 0.002 0.000 2.234 251 F HA -0.071 4.456 4.527 -0.000 0.000 0.299 251 F C 2.367 178.237 175.800 0.115 0.000 1.087 251 F CA 0.655 58.706 58.000 0.086 0.000 1.340 251 F CB -0.467 38.577 39.000 0.073 0.000 1.031 251 F HN -0.048 nan 8.300 nan 0.000 0.500 252 L N -1.090 120.290 121.223 0.261 0.000 2.156 252 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 252 L C 2.227 179.224 176.870 0.212 0.000 1.095 252 L CA 1.165 56.116 54.840 0.185 0.000 0.770 252 L CB -0.737 41.384 42.059 0.103 0.000 0.914 252 L HN 0.089 nan 8.230 nan 0.000 0.439 253 T N -0.912 113.749 114.554 0.178 0.000 2.896 253 T HA -0.120 4.230 4.350 -0.000 0.000 0.263 253 T C 1.515 176.205 174.700 -0.017 0.000 1.050 253 T CA 0.847 62.941 62.100 -0.011 0.000 1.140 253 T CB -0.145 68.511 68.868 -0.354 0.000 0.877 253 T HN 0.190 nan 8.240 nan 0.000 0.457 254 F N 1.665 121.610 119.950 -0.008 0.000 2.293 254 F HA 0.287 4.814 4.527 -0.000 0.000 0.297 254 F C 1.561 177.429 175.800 0.113 0.000 1.089 254 F CA 0.839 58.897 58.000 0.097 0.000 1.377 254 F CB -0.541 38.505 39.000 0.076 0.000 1.051 254 F HN 0.336 nan 8.300 nan 0.000 0.511 255 G N 0.161 109.030 108.800 0.115 0.000 2.562 255 G HA2 0.168 4.128 3.960 -0.000 0.000 0.250 255 G HA3 0.168 4.128 3.960 -0.000 0.000 0.250 255 G C 0.690 175.562 174.900 -0.048 0.000 1.269 255 G CA -0.017 45.106 45.100 0.038 0.000 0.919 255 G HN 1.572 nan 8.290 nan 0.000 0.574 256 G N -2.663 105.924 108.800 -0.356 0.000 2.569 256 G HA2 0.114 4.074 3.960 -0.000 0.000 0.259 256 G HA3 0.114 4.074 3.960 -0.000 0.000 0.259 256 G C 1.668 176.344 174.900 -0.373 0.000 1.263 256 G CA 2.439 46.965 45.100 -0.956 0.000 0.928 256 G HN 2.650 nan 8.290 nan 0.000 0.572 257 T N -2.157 112.231 114.554 -0.276 0.000 2.803 257 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 257 T C 1.668 176.392 174.700 0.041 0.000 1.052 257 T CA 2.195 64.248 62.100 -0.079 0.000 1.136 257 T CB -0.394 68.460 68.868 -0.023 0.000 0.864 257 T HN 0.529 nan 8.240 nan 0.000 0.467 258 D N 1.431 121.911 120.400 0.134 0.000 2.280 258 D HA -0.048 4.591 4.640 -0.000 0.000 0.206 258 D C 1.776 178.230 176.300 0.257 0.000 0.988 258 D CA 0.613 54.786 54.000 0.289 0.000 0.886 258 D CB -0.416 40.608 40.800 0.373 0.000 0.914 258 D HN 0.440 nan 8.370 nan 0.000 0.473 259 L N 0.253 121.556 121.223 0.133 0.000 2.291 259 L HA -0.050 4.290 4.340 -0.000 0.000 0.214 259 L C 1.923 178.824 176.870 0.052 0.000 1.120 259 L CA 0.419 55.314 54.840 0.091 0.000 0.799 259 L CB -0.253 41.833 42.059 0.045 0.000 0.925 259 L HN 0.025 nan 8.230 nan 0.000 0.446 260 N N 0.575 119.302 118.700 0.044 0.000 2.223 260 N HA -0.138 4.602 4.740 -0.000 0.000 0.185 260 N C 1.769 177.285 175.510 0.010 0.000 1.016 260 N CA 1.271 54.334 53.050 0.021 0.000 0.863 260 N CB -0.049 38.450 38.487 0.019 0.000 0.983 260 N HN 0.269 nan 8.380 nan 0.000 0.429 261 I N 1.025 121.608 120.570 0.023 0.000 2.361 261 I HA -0.135 4.035 4.170 -0.000 0.000 0.251 261 I C 0.485 176.550 176.117 -0.087 0.000 1.133 261 I CA 0.522 61.796 61.300 -0.044 0.000 1.413 261 I CB -0.281 37.659 38.000 -0.100 0.000 1.073 261 I HN -0.036 nan 8.210 nan 0.000 0.424 262 I N 1.021 121.559 120.570 -0.053 0.000 2.471 262 I HA 0.060 4.230 4.170 -0.000 0.000 0.286 262 I C 0.999 177.093 176.117 -0.038 0.000 1.079 262 I CA -0.008 61.261 61.300 -0.052 0.000 1.398 262 I CB 0.226 38.216 38.000 -0.018 0.000 1.403 262 I HN 0.130 nan 8.210 nan 0.000 0.530 263 T N 1.249 115.774 114.554 -0.049 0.000 2.882 263 T HA 0.182 4.532 4.350 -0.000 0.000 0.287 263 T C 1.273 175.956 174.700 -0.028 0.000 1.014 263 T CA -0.207 61.866 62.100 -0.045 0.000 1.049 263 T CB 1.029 69.858 68.868 -0.065 0.000 1.001 263 T HN 0.659 nan 8.240 nan 0.000 0.525 264 S N 0.986 116.671 115.700 -0.026 0.000 2.442 264 S HA -0.041 4.429 4.470 -0.000 0.000 0.236 264 S C 2.245 176.836 174.600 -0.015 0.000 1.007 264 S CA 0.392 58.580 58.200 -0.020 0.000 0.965 264 S CB -0.905 62.279 63.200 -0.026 0.000 0.773 264 S HN 0.983 nan 8.310 nan 0.000 0.504 265 A N 1.716 124.520 122.820 -0.026 0.000 1.929 265 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 265 A C 2.327 179.916 177.584 0.008 0.000 1.176 265 A CA 1.262 53.284 52.037 -0.025 0.000 0.628 265 A CB -0.609 18.356 19.000 -0.059 0.000 0.816 265 A HN 0.603 nan 8.150 nan 0.000 0.444 266 Q N -0.474 119.329 119.800 0.005 0.000 2.083 266 Q HA -0.064 4.276 4.340 -0.000 0.000 0.198 266 Q C 2.391 178.477 176.000 0.143 0.000 0.969 266 Q CA 1.550 57.426 55.803 0.123 0.000 0.838 266 Q CB -0.162 28.636 28.738 0.099 0.000 0.900 266 Q HN 0.593 nan 8.270 nan 0.000 0.436 267 S N 1.023 116.764 115.700 0.068 0.000 2.399 267 S HA -0.128 4.341 4.470 -0.000 0.000 0.231 267 S C 1.614 176.269 174.600 0.092 0.000 1.022 267 S CA 0.891 59.130 58.200 0.065 0.000 0.983 267 S CB -0.223 62.995 63.200 0.029 0.000 0.803 267 S HN 0.345 nan 8.310 nan 0.000 0.480 268 N N 0.994 119.730 118.700 0.061 0.000 2.270 268 N HA -0.085 4.655 4.740 -0.000 0.000 0.181 268 N C 0.921 176.497 175.510 0.110 0.000 1.016 268 N CA 0.940 54.024 53.050 0.055 0.000 0.870 268 N CB -0.164 38.332 38.487 0.016 0.000 0.979 268 N HN 0.304 nan 8.380 nan 0.000 0.431 269 D N 1.077 121.554 120.400 0.128 0.000 2.144 269 D HA -0.077 4.562 4.640 -0.000 0.000 0.200 269 D C 2.063 178.435 176.300 0.120 0.000 0.978 269 D CA 0.352 54.436 54.000 0.140 0.000 0.833 269 D CB -0.072 40.872 40.800 0.240 0.000 0.961 269 D HN 0.255 nan 8.370 nan 0.000 0.470 270 I N 0.264 120.923 120.570 0.148 0.000 2.163 270 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 270 I C 2.308 178.578 176.117 0.255 0.000 1.085 270 I CA 1.129 62.538 61.300 0.182 0.000 1.347 270 I CB -1.186 36.939 38.000 0.209 0.000 1.044 270 I HN 0.052 nan 8.210 nan 0.000 0.408 271 Y N 2.239 122.553 120.300 0.023 0.000 2.084 271 Y HA -0.256 4.294 4.550 -0.000 0.000 0.279 271 Y C 2.917 178.765 175.900 -0.087 0.000 1.119 271 Y CA 2.549 60.518 58.100 -0.218 0.000 1.101 271 Y CB -0.755 37.446 38.460 -0.432 0.000 0.989 271 Y HN 0.070 nan 8.280 nan 0.000 0.484 272 T N 1.262 115.861 114.554 0.075 0.000 2.649 272 T HA -0.294 4.056 4.350 -0.000 0.000 0.268 272 T C 1.760 176.391 174.700 -0.115 0.000 1.036 272 T CA 1.826 63.910 62.100 -0.026 0.000 1.157 272 T CB -0.495 68.397 68.868 0.040 0.000 0.861 272 T HN 0.430 nan 8.240 nan 0.000 0.445 273 N N 0.614 119.283 118.700 -0.053 0.000 2.080 273 N HA -0.040 4.700 4.740 -0.000 0.000 0.189 273 N C 1.906 177.350 175.510 -0.110 0.000 1.036 273 N CA 1.002 54.018 53.050 -0.057 0.000 0.846 273 N CB -0.438 38.039 38.487 -0.016 0.000 1.015 273 N HN 0.191 nan 8.380 nan 0.000 0.423 274 L N 1.577 122.740 121.223 -0.100 0.000 2.012 274 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 274 L C 2.272 178.920 176.870 -0.370 0.000 1.073 274 L CA 1.244 55.970 54.840 -0.189 0.000 0.748 274 L CB -0.859 41.176 42.059 -0.041 0.000 0.891 274 L HN 0.140 nan 8.230 nan 0.000 0.431 275 L N -0.429 120.500 121.223 -0.491 0.000 2.127 275 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 275 L C 2.427 179.042 176.870 -0.425 0.000 1.089 275 L CA 2.006 56.311 54.840 -0.892 0.000 0.757 275 L CB -0.907 40.356 42.059 -1.326 0.000 0.899 275 L HN 0.303 nan 8.230 nan 0.000 0.434 276 A N -1.019 121.634 122.820 -0.279 0.000 1.930 276 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 276 A C 1.992 179.514 177.584 -0.103 0.000 1.175 276 A CA 1.734 53.677 52.037 -0.156 0.000 0.627 276 A CB -0.665 18.272 19.000 -0.104 0.000 0.815 276 A HN 0.539 nan 8.150 nan 0.000 0.443 277 D N -1.307 119.038 120.400 -0.093 0.000 2.178 277 D HA -0.109 4.531 4.640 -0.000 0.000 0.202 277 D C 1.449 177.761 176.300 0.019 0.000 0.974 277 D CA 1.082 55.047 54.000 -0.059 0.000 0.841 277 D CB -0.231 40.545 40.800 -0.040 0.000 0.953 277 D HN 0.521 nan 8.370 nan 0.000 0.478 278 Y N 1.336 121.541 120.300 -0.158 0.000 2.395 278 Y HA 0.049 4.599 4.550 -0.000 0.000 0.293 278 Y C 2.252 178.037 175.900 -0.192 0.000 1.123 278 Y CA 0.191 58.196 58.100 -0.159 0.000 1.227 278 Y CB -0.178 38.359 38.460 0.127 0.000 1.012 278 Y HN -0.074 nan 8.280 nan 0.000 0.552 279 K N -0.074 120.322 120.400 -0.006 0.000 2.103 279 K HA -0.147 4.173 4.320 -0.000 0.000 0.204 279 K C 2.093 178.652 176.600 -0.068 0.000 1.052 279 K CA 1.060 57.321 56.287 -0.044 0.000 0.945 279 K CB 0.034 32.494 32.500 -0.068 0.000 0.722 279 K HN -0.025 nan 8.250 nan 0.000 0.443 280 K N 1.990 122.337 120.400 -0.088 0.000 2.057 280 K HA -0.060 4.259 4.320 -0.000 0.000 0.207 280 K C 1.687 178.202 176.600 -0.141 0.000 1.049 280 K CA 1.284 57.519 56.287 -0.086 0.000 0.931 280 K CB -0.299 32.156 32.500 -0.074 0.000 0.714 280 K HN 0.072 nan 8.250 nan 0.000 0.440 281 I N 0.426 120.821 120.570 -0.293 0.000 2.353 281 I HA -0.165 4.005 4.170 -0.000 0.000 0.248 281 I C 2.176 178.077 176.117 -0.360 0.000 1.119 281 I CA 0.953 61.959 61.300 -0.490 0.000 1.417 281 I CB -0.316 37.098 38.000 -0.977 0.000 1.078 281 I HN 0.244 nan 8.210 nan 0.000 0.421 282 A N 0.648 123.329 122.820 -0.232 0.000 1.940 282 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 282 A C 2.478 180.086 177.584 0.041 0.000 1.176 282 A CA 2.281 54.277 52.037 -0.068 0.000 0.631 282 A CB -0.701 18.308 19.000 0.016 0.000 0.814 282 A HN 0.531 nan 8.150 nan 0.000 0.446 283 S N -0.681 115.023 115.700 0.007 0.000 2.425 283 S HA -0.054 4.416 4.470 -0.000 0.000 0.225 283 S C 1.893 176.519 174.600 0.044 0.000 1.024 283 S CA 1.146 59.371 58.200 0.043 0.000 0.951 283 S CB -0.230 62.981 63.200 0.018 0.000 0.796 283 S HN 0.578 nan 8.310 nan 0.000 0.498 284 K N 0.720 121.122 120.400 0.003 0.000 2.026 284 K HA -0.033 4.287 4.320 -0.000 0.000 0.208 284 K C 2.132 178.776 176.600 0.074 0.000 1.048 284 K CA 1.403 57.705 56.287 0.026 0.000 0.929 284 K CB -0.397 32.104 32.500 0.003 0.000 0.713 284 K HN 0.338 nan 8.250 nan 0.000 0.439 285 L N 1.050 122.314 121.223 0.068 0.000 2.127 285 L HA -0.127 4.212 4.340 -0.000 0.000 0.211 285 L C 1.865 178.887 176.870 0.253 0.000 1.089 285 L CA 1.717 56.652 54.840 0.158 0.000 0.757 285 L CB -0.472 41.599 42.059 0.020 0.000 0.899 285 L HN 0.079 nan 8.230 nan 0.000 0.434 286 S N -0.635 115.241 115.700 0.294 0.000 2.442 286 S HA -0.133 4.337 4.470 -0.000 0.000 0.236 286 S C 1.654 176.329 174.600 0.126 0.000 1.007 286 S CA 1.182 59.543 58.200 0.267 0.000 0.965 286 S CB -0.218 63.086 63.200 0.172 0.000 0.773 286 S HN 0.521 nan 8.310 nan 0.000 0.504 287 K N 0.901 121.352 120.400 0.084 0.000 2.374 287 K HA 0.194 4.514 4.320 -0.000 0.000 0.196 287 K C -0.177 176.422 176.600 -0.002 0.000 1.023 287 K CA -0.058 56.249 56.287 0.034 0.000 1.103 287 K CB 0.404 32.918 32.500 0.023 0.000 0.848 287 K HN 0.096 nan 8.250 nan 0.000 0.528 288 V N 3.002 122.902 119.914 -0.023 0.000 2.557 288 V HA -0.083 4.037 4.120 -0.000 0.000 0.301 288 V C 0.631 176.664 176.094 -0.102 0.000 1.026 288 V CA 0.095 62.304 62.300 -0.152 0.000 1.137 288 V CB 0.418 32.019 31.823 -0.372 0.000 0.917 288 V HN 0.306 nan 8.190 nan 0.000 0.484 289 Q N 3.939 123.679 119.800 -0.101 0.000 2.326 289 Q HA -0.041 4.299 4.340 -0.000 0.000 0.314 289 Q C 0.662 176.644 176.000 -0.029 0.000 1.091 289 Q CA 0.966 56.739 55.803 -0.050 0.000 0.974 289 Q CB 0.890 29.604 28.738 -0.040 0.000 1.220 289 Q HN 0.735 nan 8.270 nan 0.000 0.398 290 V N 0.417 120.329 119.914 -0.004 0.000 3.542 290 V HA 0.149 4.269 4.120 -0.000 0.000 0.296 290 V C 1.505 177.610 176.094 0.018 0.000 1.364 290 V CA 0.781 63.089 62.300 0.014 0.000 1.118 290 V CB 0.107 31.940 31.823 0.016 0.000 0.972 290 V HN 0.706 nan 8.190 nan 0.000 0.430 291 S N 1.435 117.143 115.700 0.013 0.000 2.356 291 S HA -0.130 4.340 4.470 -0.000 0.000 0.223 291 S C 1.190 175.806 174.600 0.027 0.000 1.032 291 S CA 1.431 59.641 58.200 0.017 0.000 1.005 291 S CB -0.544 62.664 63.200 0.013 0.000 0.867 291 S HN 0.709 nan 8.310 nan 0.000 0.449 292 N N 1.421 120.142 118.700 0.035 0.000 2.485 292 N HA 0.321 5.061 4.740 -0.000 0.000 0.243 292 N C -1.952 173.596 175.510 0.064 0.000 0.987 292 N CA -1.962 51.118 53.050 0.049 0.000 0.940 292 N CB 1.932 40.454 38.487 0.059 0.000 1.122 292 N HN 0.256 nan 8.380 nan 0.000 0.509 293 P HA -0.025 nan 4.420 nan 0.000 0.225 293 P C 1.266 178.615 177.300 0.081 0.000 1.156 293 P CA 0.516 63.656 63.100 0.067 0.000 0.787 293 P CB 0.586 32.316 31.700 0.051 0.000 0.802 294 L N -0.584 120.687 121.223 0.079 0.000 2.633 294 L HA 0.005 4.345 4.340 -0.000 0.000 0.235 294 L C 2.254 179.197 176.870 0.123 0.000 1.163 294 L CA 0.458 55.349 54.840 0.084 0.000 0.859 294 L CB -0.536 41.566 42.059 0.071 0.000 0.973 294 L HN 0.017 nan 8.230 nan 0.000 0.451 295 L N -1.545 119.772 121.223 0.155 0.000 2.607 295 L HA 0.064 4.404 4.340 -0.000 0.000 0.228 295 L C 1.613 178.654 176.870 0.285 0.000 1.123 295 L CA 0.386 55.376 54.840 0.249 0.000 0.890 295 L CB -0.137 42.077 42.059 0.258 0.000 1.103 295 L HN 0.243 nan 8.230 nan 0.000 0.468 296 N N 0.479 119.294 118.700 0.192 0.000 2.166 296 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 296 N C -1.140 174.462 175.510 0.153 0.000 1.019 296 N CA 1.042 54.201 53.050 0.181 0.000 0.856 296 N CB -0.542 38.022 38.487 0.127 0.000 0.993 296 N HN 0.317 nan 8.380 nan 0.000 0.426 297 P HA -0.141 nan 4.420 nan 0.000 0.217 297 P C 0.707 177.963 177.300 -0.073 0.000 1.150 297 P CA 1.015 64.111 63.100 -0.006 0.000 0.832 297 P CB 0.012 31.678 31.700 -0.056 0.000 0.787 298 Y N 0.160 120.430 120.300 -0.050 0.000 2.439 298 Y HA -0.074 4.476 4.550 -0.000 0.000 0.292 298 Y C 2.111 177.933 175.900 -0.130 0.000 1.130 298 Y CA 1.224 59.181 58.100 -0.238 0.000 1.254 298 Y CB -0.407 37.874 38.460 -0.298 0.000 1.000 298 Y HN -0.118 nan 8.280 nan 0.000 0.554 299 K N -0.262 120.351 120.400 0.355 0.000 2.062 299 K HA -0.141 4.178 4.320 -0.000 0.000 0.205 299 K C 1.517 178.248 176.600 0.219 0.000 1.051 299 K CA 1.462 58.004 56.287 0.426 0.000 0.941 299 K CB -0.051 32.688 32.500 0.398 0.000 0.719 299 K HN 0.218 nan 8.250 nan 0.000 0.440 300 D N 0.486 120.964 120.400 0.131 0.000 2.117 300 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 300 D C 1.944 178.248 176.300 0.006 0.000 0.987 300 D CA 0.842 54.893 54.000 0.085 0.000 0.829 300 D CB -0.363 40.468 40.800 0.051 0.000 0.961 300 D HN -0.075 nan 8.370 nan 0.000 0.460 301 V N 0.917 120.743 119.914 -0.146 0.000 2.282 301 V HA -0.268 3.852 4.120 -0.000 0.000 0.249 301 V C 2.173 178.199 176.094 -0.114 0.000 1.057 301 V CA 1.491 63.630 62.300 -0.268 0.000 1.032 301 V CB -0.565 30.888 31.823 -0.618 0.000 0.645 301 V HN 0.070 nan 8.190 nan 0.000 0.447 302 F N 0.039 120.072 119.950 0.137 0.000 2.325 302 F HA -0.015 4.512 4.527 -0.000 0.000 0.299 302 F C 2.382 178.289 175.800 0.178 0.000 1.090 302 F CA 1.027 59.168 58.000 0.235 0.000 1.392 302 F CB -0.709 38.542 39.000 0.419 0.000 1.053 302 F HN 0.233 nan 8.300 nan 0.000 0.521 303 E N 0.432 120.758 120.200 0.211 0.000 2.051 303 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 303 E C 2.310 179.014 176.600 0.174 0.000 0.991 303 E CA 1.200 57.676 56.400 0.127 0.000 0.799 303 E CB -0.104 29.688 29.700 0.153 0.000 0.748 303 E HN 0.290 nan 8.360 nan 0.000 0.449 304 A N 1.050 123.949 122.820 0.132 0.000 2.016 304 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 304 A C 2.025 179.658 177.584 0.082 0.000 1.162 304 A CA 1.109 53.208 52.037 0.103 0.000 0.662 304 A CB -0.271 18.766 19.000 0.062 0.000 0.812 304 A HN 0.146 nan 8.150 nan 0.000 0.450 305 K N -1.195 119.230 120.400 0.041 0.000 2.057 305 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 305 K C 0.643 177.115 176.600 -0.212 0.000 1.050 305 K CA 1.475 57.678 56.287 -0.139 0.000 0.935 305 K CB -0.219 32.080 32.500 -0.336 0.000 0.715 305 K HN 0.556 nan 8.250 nan 0.000 0.439 306 Y N 0.099 120.412 120.300 0.021 0.000 2.571 306 Y HA 0.272 4.822 4.550 -0.000 0.000 0.275 306 Y C 0.744 176.712 175.900 0.113 0.000 1.179 306 Y CA 0.033 58.089 58.100 -0.073 0.000 1.242 306 Y CB 0.735 38.999 38.460 -0.326 0.000 1.126 306 Y HN 0.260 nan 8.280 nan 0.000 0.524 307 G N 1.640 110.587 108.800 0.244 0.000 2.371 307 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.299 307 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.299 307 G C -0.301 174.747 174.900 0.247 0.000 1.014 307 G CA 0.012 45.256 45.100 0.239 0.000 1.097 307 G HN 0.351 nan 8.290 nan 0.000 0.512 308 L N -0.139 121.224 121.223 0.234 0.000 2.343 308 L HA 0.597 4.937 4.340 -0.000 0.000 0.275 308 L C 0.015 177.039 176.870 0.256 0.000 1.056 308 L CA -1.090 53.895 54.840 0.242 0.000 0.804 308 L CB 1.160 43.358 42.059 0.231 0.000 1.203 308 L HN 0.053 nan 8.230 nan 0.000 0.440 309 D N 1.213 121.758 120.400 0.241 0.000 2.299 309 D HA 0.376 5.016 4.640 -0.000 0.000 0.243 309 D C -0.747 175.672 176.300 0.199 0.000 0.982 309 D CA -0.460 53.656 54.000 0.193 0.000 0.924 309 D CB 2.598 43.475 40.800 0.129 0.000 1.238 309 D HN 0.294 nan 8.370 nan 0.000 0.484 310 K N 1.447 121.905 120.400 0.097 0.000 2.463 310 K HA 0.251 4.571 4.320 -0.000 0.000 0.255 310 K C -1.008 175.553 176.600 -0.064 0.000 0.942 310 K CA -0.678 55.559 56.287 -0.084 0.000 0.814 310 K CB 1.232 33.625 32.500 -0.178 0.000 1.122 310 K HN 0.423 nan 8.250 nan 0.000 0.425 311 D N 2.865 123.217 120.400 -0.080 0.000 2.411 311 D HA 0.170 4.810 4.640 -0.000 0.000 0.251 311 D C 1.089 177.356 176.300 -0.056 0.000 1.201 311 D CA -0.290 53.683 54.000 -0.044 0.000 0.996 311 D CB 0.898 41.681 40.800 -0.028 0.000 1.101 311 D HN 0.400 nan 8.370 nan 0.000 0.504 312 A N 0.169 122.970 122.820 -0.031 0.000 1.986 312 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 312 A C 2.055 179.618 177.584 -0.036 0.000 1.171 312 A CA 1.722 53.743 52.037 -0.027 0.000 0.640 312 A CB -0.971 18.021 19.000 -0.013 0.000 0.811 312 A HN 0.489 nan 8.150 nan 0.000 0.451 313 S N -1.720 113.955 115.700 -0.042 0.000 2.561 313 S HA 0.323 4.793 4.470 -0.000 0.000 0.225 313 S C 1.386 175.945 174.600 -0.068 0.000 0.977 313 S CA 0.875 59.049 58.200 -0.043 0.000 0.926 313 S CB -0.060 63.120 63.200 -0.033 0.000 0.769 313 S HN 1.697 nan 8.310 nan 0.000 0.533 314 G N 1.335 110.070 108.800 -0.109 0.000 2.132 314 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.228 314 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.228 314 G C -0.147 174.585 174.900 -0.279 0.000 1.000 314 G CA -0.410 44.581 45.100 -0.181 0.000 0.693 314 G HN 0.387 nan 8.290 nan 0.000 0.515 315 I N 0.603 121.039 120.570 -0.222 0.000 2.392 315 I HA 0.477 4.647 4.170 -0.000 0.000 0.295 315 I C 0.311 176.309 176.117 -0.198 0.000 0.985 315 I CA -1.708 59.489 61.300 -0.173 0.000 1.221 315 I CB 0.780 38.750 38.000 -0.051 0.000 1.366 315 I HN 0.038 nan 8.210 nan 0.000 0.467 316 Y N 3.580 123.909 120.300 0.049 0.000 2.310 316 Y HA 0.472 5.022 4.550 -0.000 0.000 0.326 316 Y C 0.839 176.764 175.900 0.042 0.000 1.151 316 Y CA -0.272 57.864 58.100 0.059 0.000 1.195 316 Y CB 1.398 39.906 38.460 0.079 0.000 1.210 316 Y HN 0.600 nan 8.280 nan 0.000 0.483 317 S N -0.031 115.798 115.700 0.214 0.000 2.588 317 S HA 0.695 5.165 4.470 -0.000 0.000 0.275 317 S C -1.283 173.402 174.600 0.141 0.000 1.130 317 S CA -1.096 57.181 58.200 0.129 0.000 0.855 317 S CB 1.121 64.371 63.200 0.083 0.000 1.116 317 S HN 0.335 nan 8.310 nan 0.000 0.472 318 V N 2.695 122.672 119.914 0.106 0.000 2.686 318 V HA 0.326 4.446 4.120 -0.000 0.000 0.295 318 V C 0.426 176.600 176.094 0.134 0.000 1.055 318 V CA -0.540 61.843 62.300 0.138 0.000 1.050 318 V CB 0.916 32.795 31.823 0.095 0.000 0.984 318 V HN 0.963 nan 8.190 nan 0.000 0.482 319 N N 4.809 123.620 118.700 0.185 0.000 2.609 319 N HA 0.148 4.888 4.740 -0.000 0.000 0.234 319 N C 0.993 176.628 175.510 0.208 0.000 1.001 319 N CA -0.516 52.634 53.050 0.166 0.000 0.926 319 N CB 0.962 39.546 38.487 0.162 0.000 1.130 319 N HN 0.512 nan 8.380 nan 0.000 0.510 320 I N 2.671 123.342 120.570 0.168 0.000 2.182 320 I HA -0.395 3.775 4.170 -0.000 0.000 0.248 320 I C 1.759 178.037 176.117 0.270 0.000 1.073 320 I CA 1.225 62.654 61.300 0.214 0.000 1.335 320 I CB -0.952 37.132 38.000 0.140 0.000 1.031 320 I HN 0.576 nan 8.210 nan 0.000 0.420 321 N N 1.216 120.032 118.700 0.193 0.000 2.039 321 N HA -0.175 4.564 4.740 -0.000 0.000 0.193 321 N C 1.786 177.407 175.510 0.185 0.000 1.044 321 N CA 1.328 54.479 53.050 0.168 0.000 0.847 321 N CB -0.360 38.199 38.487 0.120 0.000 1.030 321 N HN 0.473 nan 8.380 nan 0.000 0.422 322 K N 0.245 120.758 120.400 0.189 0.000 2.063 322 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 322 K C 2.000 178.736 176.600 0.228 0.000 1.048 322 K CA 0.946 57.344 56.287 0.185 0.000 0.928 322 K CB -0.339 32.275 32.500 0.190 0.000 0.713 322 K HN 0.106 nan 8.250 nan 0.000 0.442 323 F N 2.814 122.872 119.950 0.179 0.000 2.102 323 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 323 F C 1.778 177.716 175.800 0.230 0.000 1.105 323 F CA 1.443 59.571 58.000 0.214 0.000 1.239 323 F CB -0.222 38.870 39.000 0.153 0.000 0.991 323 F HN 0.021 nan 8.300 nan 0.000 0.474 324 N N 0.725 119.589 118.700 0.273 0.000 2.205 324 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 324 N C 1.391 176.971 175.510 0.118 0.000 1.015 324 N CA 1.550 54.739 53.050 0.231 0.000 0.862 324 N CB -0.593 38.045 38.487 0.252 0.000 0.986 324 N HN 0.418 nan 8.380 nan 0.000 0.429 325 D N 0.720 121.170 120.400 0.082 0.000 2.149 325 D HA 0.003 4.643 4.640 -0.000 0.000 0.201 325 D C 2.095 178.382 176.300 -0.023 0.000 0.972 325 D CA 0.405 54.429 54.000 0.039 0.000 0.835 325 D CB -0.035 40.795 40.800 0.050 0.000 0.966 325 D HN 0.311 nan 8.370 nan 0.000 0.476 326 I N 0.031 120.567 120.570 -0.056 0.000 2.315 326 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 326 I C 2.207 178.186 176.117 -0.231 0.000 1.117 326 I CA 0.526 61.741 61.300 -0.143 0.000 1.404 326 I CB -0.159 37.803 38.000 -0.063 0.000 1.071 326 I HN -0.126 nan 8.210 nan 0.000 0.419 327 F N 2.013 121.739 119.950 -0.373 0.000 2.146 327 F HA -0.229 4.297 4.527 -0.000 0.000 0.298 327 F C 2.590 178.343 175.800 -0.080 0.000 1.096 327 F CA 1.776 59.627 58.000 -0.248 0.000 1.275 327 F CB -0.207 38.693 39.000 -0.167 0.000 1.008 327 F HN -0.137 nan 8.300 nan 0.000 0.480 328 K N 0.577 121.008 120.400 0.053 0.000 2.057 328 K HA -0.253 4.067 4.320 -0.000 0.000 0.207 328 K C 2.321 178.820 176.600 -0.168 0.000 1.049 328 K CA 1.665 57.947 56.287 -0.008 0.000 0.931 328 K CB -0.297 32.215 32.500 0.020 0.000 0.714 328 K HN 0.240 nan 8.250 nan 0.000 0.440 329 K N 0.730 121.005 120.400 -0.208 0.000 2.097 329 K HA -0.091 4.228 4.320 -0.000 0.000 0.205 329 K C 2.175 178.577 176.600 -0.330 0.000 1.050 329 K CA 0.951 57.072 56.287 -0.277 0.000 0.938 329 K CB -0.019 32.368 32.500 -0.188 0.000 0.718 329 K HN 0.172 nan 8.250 nan 0.000 0.442 330 L N -0.149 120.808 121.223 -0.443 0.000 2.093 330 L HA -0.162 4.177 4.340 -0.000 0.000 0.208 330 L C 1.245 177.768 176.870 -0.579 0.000 1.085 330 L CA 1.175 55.664 54.840 -0.584 0.000 0.755 330 L CB -0.113 41.349 42.059 -0.995 0.000 0.904 330 L HN 0.218 nan 8.230 nan 0.000 0.435 331 Y N -2.423 117.736 120.300 -0.236 0.000 2.555 331 Y HA 0.170 4.719 4.550 -0.000 0.000 0.259 331 Y C 2.131 177.941 175.900 -0.149 0.000 1.179 331 Y CA -0.210 57.797 58.100 -0.156 0.000 1.230 331 Y CB 0.148 38.433 38.460 -0.293 0.000 1.146 331 Y HN -0.045 nan 8.280 nan 0.000 0.526 332 S N -0.347 115.233 115.700 -0.200 0.000 2.528 332 S HA 0.092 4.562 4.470 -0.000 0.000 0.219 332 S C -0.046 174.373 174.600 -0.302 0.000 0.985 332 S CA 0.148 58.182 58.200 -0.276 0.000 0.914 332 S CB -0.201 62.743 63.200 -0.427 0.000 0.776 332 S HN 0.131 nan 8.310 nan 0.000 0.526 333 F N 2.934 122.860 119.950 -0.041 0.000 2.404 333 F HA 0.422 4.949 4.527 -0.000 0.000 0.358 333 F C 0.939 176.702 175.800 -0.061 0.000 1.120 333 F CA -0.748 57.209 58.000 -0.071 0.000 1.144 333 F CB 0.610 39.529 39.000 -0.134 0.000 1.133 333 F HN -0.098 nan 8.300 nan 0.000 0.495 334 T N -1.213 113.410 114.554 0.115 0.000 2.883 334 T HA 0.303 4.653 4.350 -0.000 0.000 0.301 334 T C 0.647 175.325 174.700 -0.036 0.000 1.158 334 T CA -0.803 61.313 62.100 0.028 0.000 1.007 334 T CB 1.868 70.767 68.868 0.052 0.000 1.186 334 T HN 0.608 nan 8.240 nan 0.000 0.499 335 E N 0.267 120.396 120.200 -0.119 0.000 2.077 335 E HA -0.106 4.243 4.350 -0.000 0.000 0.193 335 E C 1.447 177.913 176.600 -0.223 0.000 0.989 335 E CA 1.088 57.393 56.400 -0.158 0.000 0.800 335 E CB -0.192 29.442 29.700 -0.109 0.000 0.746 335 E HN 0.650 nan 8.360 nan 0.000 0.452 336 F N 2.052 121.706 119.950 -0.493 0.000 2.069 336 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 336 F C 1.845 177.536 175.800 -0.182 0.000 1.113 336 F CA 2.057 59.819 58.000 -0.396 0.000 1.214 336 F CB -0.177 38.582 39.000 -0.401 0.000 0.978 336 F HN 0.033 nan 8.300 nan 0.000 0.474 337 D N 0.493 120.862 120.400 -0.052 0.000 2.117 337 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 337 D C 2.448 178.691 176.300 -0.094 0.000 0.982 337 D CA 1.486 55.427 54.000 -0.099 0.000 0.828 337 D CB -0.482 40.343 40.800 0.043 0.000 0.967 337 D HN 0.349 nan 8.370 nan 0.000 0.464 338 L N 0.979 122.191 121.223 -0.017 0.000 2.131 338 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 338 L C 2.597 179.529 176.870 0.102 0.000 1.092 338 L CA 0.829 55.730 54.840 0.103 0.000 0.759 338 L CB -0.340 41.784 42.059 0.109 0.000 0.903 338 L HN -0.038 nan 8.230 nan 0.000 0.435 339 A N -0.365 122.397 122.820 -0.096 0.000 1.902 339 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 339 A C 2.370 179.874 177.584 -0.134 0.000 1.181 339 A CA 2.312 54.262 52.037 -0.145 0.000 0.623 339 A CB -0.879 17.947 19.000 -0.290 0.000 0.818 339 A HN 0.380 nan 8.150 nan 0.000 0.443 340 T N 0.166 114.583 114.554 -0.228 0.000 2.684 340 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 340 T C 1.832 176.492 174.700 -0.066 0.000 1.036 340 T CA 1.903 63.893 62.100 -0.184 0.000 1.148 340 T CB -0.218 68.502 68.868 -0.246 0.000 0.863 340 T HN 0.588 nan 8.240 nan 0.000 0.436 341 K N -0.133 120.241 120.400 -0.043 0.000 2.366 341 K HA 0.124 4.444 4.320 -0.000 0.000 0.198 341 K C 1.220 177.728 176.600 -0.153 0.000 1.044 341 K CA 0.668 56.904 56.287 -0.084 0.000 0.973 341 K CB -0.028 32.416 32.500 -0.093 0.000 0.767 341 K HN 0.299 nan 8.250 nan 0.000 0.475 342 F N 1.388 121.293 119.950 -0.075 0.000 2.727 342 F HA 0.096 4.623 4.527 -0.000 0.000 0.302 342 F C -0.086 175.697 175.800 -0.029 0.000 1.097 342 F CA -0.026 57.937 58.000 -0.061 0.000 1.330 342 F CB 0.138 39.089 39.000 -0.080 0.000 1.084 342 F HN -0.055 nan 8.300 nan 0.000 0.578 343 Q N 0.309 120.183 119.800 0.124 0.000 2.451 343 Q HA -0.179 4.161 4.340 -0.000 0.000 0.305 343 Q C -0.846 175.297 176.000 0.238 0.000 1.345 343 Q CA 0.059 55.996 55.803 0.224 0.000 0.854 343 Q CB -1.843 27.010 28.738 0.192 0.000 1.162 343 Q HN 0.131 nan 8.270 nan 0.000 0.440 344 V N 0.525 120.397 119.914 -0.071 0.000 2.667 344 V HA 0.357 4.477 4.120 -0.000 0.000 0.308 344 V C 0.221 175.821 176.094 -0.823 0.000 1.048 344 V CA -0.920 61.204 62.300 -0.293 0.000 0.928 344 V CB 2.033 33.782 31.823 -0.124 0.000 1.004 344 V HN 0.122 nan 8.190 nan 0.000 0.444 345 K N 2.541 122.333 120.400 -1.012 0.000 2.416 345 K HA 0.275 4.595 4.320 -0.000 0.000 0.283 345 K C -0.694 175.719 176.600 -0.313 0.000 1.037 345 K CA 0.334 56.022 56.287 -0.998 0.000 0.995 345 K CB 0.289 32.277 32.500 -0.853 0.000 0.938 345 K HN 0.780 nan 8.250 nan 0.000 0.475 346 C N 6.032 125.171 119.300 -0.267 0.000 2.507 346 C HA 0.620 5.080 4.460 -0.000 0.000 0.319 346 C C -0.254 174.648 174.990 -0.147 0.000 1.208 346 C CA -0.966 57.939 59.018 -0.187 0.000 1.619 346 C CB 0.515 28.131 27.740 -0.206 0.000 2.230 346 C HN 1.079 nan 8.230 nan 0.000 0.492 347 R N 3.643 123.845 120.500 -0.497 0.000 2.649 347 R HA 0.303 4.642 4.340 -0.000 0.000 0.270 347 R C 0.952 177.352 176.300 0.165 0.000 1.105 347 R CA -0.117 55.749 56.100 -0.389 0.000 1.193 347 R CB 0.400 30.206 30.300 -0.823 0.000 1.120 347 R HN 0.762 nan 8.270 nan 0.000 0.561 348 Q N 0.536 120.436 119.800 0.166 0.000 1.967 348 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 348 Q C 0.292 176.425 176.000 0.222 0.000 0.985 348 Q CA 2.254 58.178 55.803 0.202 0.000 0.839 348 Q CB -0.022 28.807 28.738 0.152 0.000 0.906 348 Q HN 0.760 nan 8.270 nan 0.000 0.423 349 T N -2.411 112.145 114.554 0.003 0.000 2.883 349 T HA 0.243 4.593 4.350 -0.000 0.000 0.296 349 T C -0.012 174.139 174.700 -0.915 0.000 1.117 349 T CA -0.483 61.433 62.100 -0.307 0.000 1.006 349 T CB 0.393 69.192 68.868 -0.115 0.000 1.191 349 T HN 0.264 nan 8.240 nan 0.000 0.508 350 Y N 3.119 122.474 120.300 -1.574 0.000 2.274 350 Y HA 0.223 4.773 4.550 -0.000 0.000 0.290 350 Y C 0.895 176.471 175.900 -0.541 0.000 1.145 350 Y CA 0.952 58.285 58.100 -1.278 0.000 1.203 350 Y CB -0.020 37.825 38.460 -1.025 0.000 0.984 350 Y HN 0.480 nan 8.280 nan 0.000 0.533 351 I N 1.297 121.589 120.570 -0.463 0.000 2.634 351 I HA 0.353 4.523 4.170 -0.000 0.000 0.284 351 I C 0.835 176.786 176.117 -0.277 0.000 1.124 351 I CA 0.922 62.034 61.300 -0.312 0.000 1.417 351 I CB -0.146 37.801 38.000 -0.087 0.000 1.396 351 I HN 0.408 nan 8.210 nan 0.000 0.571 352 G N 5.361 113.948 108.800 -0.355 0.000 2.335 352 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.592 352 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.592 352 G C -1.319 173.079 174.900 -0.837 0.000 1.442 352 G CA -0.847 43.920 45.100 -0.555 0.000 0.976 352 G HN 0.650 nan 8.290 nan 0.000 0.652 353 Q N 0.047 119.380 119.800 -0.779 0.000 2.307 353 Q HA 0.663 5.003 4.340 -0.000 0.000 0.262 353 Q C -1.273 174.303 176.000 -0.707 0.000 0.961 353 Q CA -0.710 54.747 55.803 -0.577 0.000 0.882 353 Q CB 1.145 29.723 28.738 -0.266 0.000 1.264 353 Q HN 0.509 nan 8.270 nan 0.000 0.446 354 Y N 1.516 121.766 120.300 -0.083 0.000 2.429 354 Y HA 0.345 4.895 4.550 -0.000 0.000 0.342 354 Y C 0.054 175.977 175.900 0.038 0.000 1.004 354 Y CA -0.918 57.169 58.100 -0.022 0.000 1.075 354 Y CB 1.359 39.763 38.460 -0.092 0.000 1.214 354 Y HN 0.416 nan 8.280 nan 0.000 0.455 355 K N 2.053 122.553 120.400 0.167 0.000 2.350 355 K HA 0.216 4.536 4.320 -0.000 0.000 0.279 355 K C -1.411 175.098 176.600 -0.153 0.000 1.027 355 K CA -0.157 56.129 56.287 -0.002 0.000 0.969 355 K CB 0.399 32.861 32.500 -0.064 0.000 0.954 355 K HN 0.636 nan 8.250 nan 0.000 0.474 356 Y N 2.636 122.595 120.300 -0.568 0.000 2.376 356 Y HA 0.395 4.945 4.550 -0.000 0.000 0.325 356 Y C -0.306 175.036 175.900 -0.929 0.000 1.199 356 Y CA -0.237 57.416 58.100 -0.745 0.000 1.206 356 Y CB 0.938 38.390 38.460 -1.680 0.000 1.229 356 Y HN 0.405 nan 8.280 nan 0.000 0.480 357 F N 0.223 120.081 119.950 -0.153 0.000 2.626 357 F HA 0.398 4.925 4.527 -0.000 0.000 0.311 357 F C -0.431 175.365 175.800 -0.008 0.000 1.088 357 F CA -1.476 56.483 58.000 -0.068 0.000 0.949 357 F CB 1.827 40.756 39.000 -0.119 0.000 1.322 357 F HN 0.154 nan 8.300 nan 0.000 0.461 358 K N 2.448 122.949 120.400 0.167 0.000 2.234 358 K HA 0.511 4.831 4.320 -0.000 0.000 0.282 358 K C -1.057 175.461 176.600 -0.135 0.000 1.039 358 K CA -0.326 55.889 56.287 -0.122 0.000 0.928 358 K CB 0.554 32.984 32.500 -0.117 0.000 1.039 358 K HN 0.601 nan 8.250 nan 0.000 0.470 359 L N 3.346 124.426 121.223 -0.239 0.000 2.331 359 L HA 0.145 4.485 4.340 -0.000 0.000 0.278 359 L C 0.286 177.083 176.870 -0.121 0.000 1.106 359 L CA -0.450 54.304 54.840 -0.144 0.000 0.824 359 L CB 1.473 43.450 42.059 -0.135 0.000 1.142 359 L HN 0.703 nan 8.230 nan 0.000 0.443 360 S N 2.267 117.930 115.700 -0.062 0.000 2.560 360 S HA -0.041 4.428 4.470 -0.000 0.000 0.284 360 S C 0.470 175.060 174.600 -0.016 0.000 1.327 360 S CA -0.445 57.734 58.200 -0.035 0.000 1.055 360 S CB 0.197 63.390 63.200 -0.013 0.000 0.868 360 S HN 0.647 nan 8.310 nan 0.000 0.506 361 N N 2.035 120.725 118.700 -0.017 0.000 1.676 361 N HA -0.156 4.584 4.740 -0.000 0.000 0.320 361 N C 0.518 176.032 175.510 0.006 0.000 1.302 361 N CA 0.383 53.429 53.050 -0.006 0.000 0.862 361 N CB -0.321 38.172 38.487 0.010 0.000 1.159 361 N HN 0.609 nan 8.380 nan 0.000 0.496 362 L N 3.325 124.530 121.223 -0.029 0.000 2.465 362 L HA -0.068 4.272 4.340 -0.000 0.000 0.224 362 L C 1.661 178.563 176.870 0.053 0.000 1.145 362 L CA 0.471 55.291 54.840 -0.033 0.000 0.834 362 L CB -0.083 41.881 42.059 -0.159 0.000 0.944 362 L HN 0.588 nan 8.230 nan 0.000 0.451 363 L N -0.509 120.735 121.223 0.034 0.000 2.591 363 L HA 0.040 4.380 4.340 -0.000 0.000 0.228 363 L C 0.764 177.658 176.870 0.039 0.000 1.133 363 L CA -0.035 54.827 54.840 0.038 0.000 0.880 363 L CB -0.341 41.733 42.059 0.024 0.000 1.033 363 L HN 0.237 nan 8.230 nan 0.000 0.450 364 N N 0.858 119.588 118.700 0.049 0.000 2.437 364 N HA 0.004 4.744 4.740 -0.000 0.000 0.243 364 N C 0.370 175.912 175.510 0.053 0.000 1.041 364 N CA -0.045 53.031 53.050 0.044 0.000 0.940 364 N CB 0.963 39.476 38.487 0.044 0.000 1.133 364 N HN 0.048 nan 8.380 nan 0.000 0.506 365 D N 1.598 122.016 120.400 0.029 0.000 2.350 365 D HA -0.068 4.571 4.640 -0.000 0.000 0.216 365 D C 0.820 177.129 176.300 0.016 0.000 0.968 365 D CA 0.809 54.816 54.000 0.010 0.000 0.894 365 D CB 0.403 41.198 40.800 -0.009 0.000 0.909 365 D HN 0.465 nan 8.370 nan 0.000 0.520 366 S N 0.096 115.813 115.700 0.029 0.000 2.461 366 S HA 0.034 4.503 4.470 -0.000 0.000 0.228 366 S C 2.060 176.695 174.600 0.059 0.000 1.005 366 S CA 0.299 58.517 58.200 0.031 0.000 0.942 366 S CB 0.392 63.607 63.200 0.026 0.000 0.776 366 S HN 0.300 nan 8.310 nan 0.000 0.514 367 I N -1.631 118.994 120.570 0.092 0.000 2.685 367 I HA 0.174 4.344 4.170 -0.000 0.000 0.251 367 I C 0.088 176.354 176.117 0.249 0.000 1.102 367 I CA 0.511 61.913 61.300 0.171 0.000 1.442 367 I CB 0.278 38.384 38.000 0.177 0.000 1.194 367 I HN 0.188 nan 8.210 nan 0.000 0.448 368 Y N 2.944 123.230 120.300 -0.024 0.000 2.354 368 Y HA 0.363 4.912 4.550 -0.000 0.000 0.330 368 Y C -0.822 174.999 175.900 -0.132 0.000 1.011 368 Y CA -1.441 56.544 58.100 -0.191 0.000 1.099 368 Y CB 0.771 38.986 38.460 -0.408 0.000 1.179 368 Y HN 0.161 nan 8.280 nan 0.000 0.442 369 N N 4.279 122.683 118.700 -0.494 0.000 2.545 369 N HA 0.343 5.082 4.740 -0.000 0.000 0.289 369 N C 0.276 175.502 175.510 -0.473 0.000 1.279 369 N CA -0.740 52.094 53.050 -0.360 0.000 0.824 369 N CB 0.730 39.109 38.487 -0.178 0.000 1.395 369 N HN 0.402 nan 8.380 nan 0.000 0.526 370 I N 0.140 120.561 120.570 -0.249 0.000 2.099 370 I HA -0.246 3.924 4.170 -0.000 0.000 0.239 370 I C 2.074 178.099 176.117 -0.152 0.000 1.066 370 I CA 2.040 63.234 61.300 -0.177 0.000 1.324 370 I CB -1.717 36.231 38.000 -0.087 0.000 1.037 370 I HN 0.780 nan 8.210 nan 0.000 0.401 371 S N -0.100 115.526 115.700 -0.124 0.000 2.436 371 S HA -0.048 4.422 4.470 -0.000 0.000 0.228 371 S C 1.526 176.076 174.600 -0.084 0.000 1.014 371 S CA 0.656 58.804 58.200 -0.086 0.000 0.950 371 S CB -0.209 62.948 63.200 -0.072 0.000 0.784 371 S HN 0.581 nan 8.310 nan 0.000 0.504 372 E N 0.521 120.642 120.200 -0.131 0.000 2.514 372 E HA 0.393 4.743 4.350 -0.000 0.000 0.215 372 E C 1.319 177.832 176.600 -0.144 0.000 0.946 372 E CA 0.104 56.448 56.400 -0.093 0.000 1.038 372 E CB 0.678 30.340 29.700 -0.063 0.000 1.069 372 E HN 0.505 nan 8.360 nan 0.000 0.503 373 G N 1.494 110.051 108.800 -0.405 0.000 2.543 373 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.286 373 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.286 373 G C 0.432 175.094 174.900 -0.396 0.000 1.153 373 G CA 0.625 45.304 45.100 -0.702 0.000 0.968 373 G HN 0.233 nan 8.290 nan 0.000 0.544 374 Y N 1.742 122.104 120.300 0.104 0.000 2.476 374 Y HA 0.221 4.770 4.550 -0.000 0.000 0.283 374 Y C 2.132 178.076 175.900 0.073 0.000 1.109 374 Y CA 0.958 59.144 58.100 0.143 0.000 1.246 374 Y CB -0.084 38.474 38.460 0.162 0.000 1.068 374 Y HN 0.390 nan 8.280 nan 0.000 0.552 375 N N 1.244 120.075 118.700 0.218 0.000 3.193 375 N HA 0.147 4.887 4.740 -0.000 0.000 0.312 375 N C -0.858 174.695 175.510 0.072 0.000 1.261 375 N CA -0.031 53.111 53.050 0.153 0.000 1.208 375 N CB -0.362 38.239 38.487 0.190 0.000 1.471 375 N HN 0.174 nan 8.380 nan 0.000 0.548 376 I N 1.242 121.850 120.570 0.062 0.000 2.533 376 I HA -0.045 4.125 4.170 -0.000 0.000 0.284 376 I C 0.812 176.938 176.117 0.014 0.000 1.109 376 I CA -0.311 61.002 61.300 0.021 0.000 1.412 376 I CB 0.182 38.197 38.000 0.024 0.000 1.396 376 I HN 0.436 nan 8.210 nan 0.000 0.543 377 N N 4.432 123.130 118.700 -0.003 0.000 1.156 377 N HA -0.377 4.363 4.740 -0.000 0.000 0.125 377 N C 1.091 176.595 175.510 -0.009 0.000 0.726 377 N CA 1.922 54.966 53.050 -0.009 0.000 0.887 377 N CB -0.878 37.604 38.487 -0.008 0.000 1.163 377 N HN 0.765 nan 8.380 nan 0.000 0.564 378 N N 1.175 119.869 118.700 -0.010 0.000 2.247 378 N HA -0.098 4.642 4.740 -0.000 0.000 0.189 378 N C 1.649 177.152 175.510 -0.012 0.000 1.009 378 N CA 1.450 54.491 53.050 -0.014 0.000 0.872 378 N CB -0.365 38.115 38.487 -0.012 0.000 0.980 378 N HN 0.468 nan 8.380 nan 0.000 0.436 379 L N 0.444 121.670 121.223 0.005 0.000 2.456 379 L HA -0.135 4.205 4.340 -0.000 0.000 0.224 379 L C 2.159 179.040 176.870 0.018 0.000 1.148 379 L CA 0.750 55.603 54.840 0.022 0.000 0.825 379 L CB -0.454 41.636 42.059 0.052 0.000 0.937 379 L HN 0.397 nan 8.230 nan 0.000 0.450 380 K N 0.011 120.405 120.400 -0.010 0.000 2.209 380 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 380 K C 0.732 177.231 176.600 -0.168 0.000 1.048 380 K CA 0.538 56.795 56.287 -0.051 0.000 0.940 380 K CB -0.618 31.848 32.500 -0.056 0.000 0.729 380 K HN 0.085 nan 8.250 nan 0.000 0.451 381 V N 4.171 124.012 119.914 -0.122 0.000 2.452 381 V HA -0.087 4.033 4.120 -0.000 0.000 0.286 381 V C -0.083 175.914 176.094 -0.162 0.000 0.995 381 V CA 0.407 62.619 62.300 -0.147 0.000 1.116 381 V CB -0.684 31.092 31.823 -0.079 0.000 0.954 381 V HN 0.584 nan 8.190 nan 0.000 0.473 382 N N 4.439 122.961 118.700 -0.297 0.000 2.714 382 N HA -0.264 4.476 4.740 -0.000 0.000 0.250 382 N C 0.138 175.596 175.510 -0.086 0.000 1.117 382 N CA 1.041 53.958 53.050 -0.222 0.000 0.719 382 N CB -1.296 37.186 38.487 -0.007 0.000 1.081 382 N HN 0.752 nan 8.380 nan 0.000 0.557 383 F N -1.670 118.290 119.950 0.016 0.000 3.100 383 F HA -0.293 4.233 4.527 -0.000 0.000 0.283 383 F C 1.693 177.582 175.800 0.148 0.000 0.900 383 F CA 1.189 59.200 58.000 0.017 0.000 1.010 383 F CB -2.114 36.790 39.000 -0.159 0.000 1.029 383 F HN 0.312 nan 8.300 nan 0.000 0.637 384 R N 0.995 121.617 120.500 0.202 0.000 2.200 384 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 384 R C 2.385 178.762 176.300 0.127 0.000 1.127 384 R CA 1.491 57.685 56.100 0.158 0.000 0.989 384 R CB -0.612 29.725 30.300 0.062 0.000 0.869 384 R HN 0.533 nan 8.270 nan 0.000 0.459 385 G N 0.033 108.923 108.800 0.151 0.000 2.422 385 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 385 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 385 G C 1.144 176.100 174.900 0.094 0.000 1.146 385 G CA 0.457 45.641 45.100 0.139 0.000 0.769 385 G HN 0.420 nan 8.290 nan 0.000 0.547 386 Q N -0.197 119.705 119.800 0.170 0.000 2.425 386 Q HA 0.075 4.414 4.340 -0.000 0.000 0.204 386 Q C 0.634 176.671 176.000 0.061 0.000 0.933 386 Q CA -0.478 55.374 55.803 0.081 0.000 0.939 386 Q CB 0.184 29.029 28.738 0.178 0.000 1.044 386 Q HN 0.316 nan 8.270 nan 0.000 0.513 387 N N 0.806 119.548 118.700 0.069 0.000 2.427 387 N HA 0.008 4.748 4.740 -0.000 0.000 0.269 387 N C 0.326 175.642 175.510 -0.324 0.000 1.235 387 N CA 0.135 53.011 53.050 -0.289 0.000 0.934 387 N CB 1.207 39.552 38.487 -0.235 0.000 1.121 387 N HN 0.159 nan 8.380 nan 0.000 0.480 388 A N 4.176 126.743 122.820 -0.422 0.000 2.178 388 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 388 A C 1.521 178.907 177.584 -0.331 0.000 1.157 388 A CA 1.182 52.977 52.037 -0.403 0.000 0.689 388 A CB -0.204 18.510 19.000 -0.478 0.000 0.787 388 A HN 0.875 nan 8.150 nan 0.000 0.465 389 N N -1.256 117.265 118.700 -0.298 0.000 2.407 389 N HA 0.244 4.984 4.740 -0.000 0.000 0.182 389 N C 1.286 176.693 175.510 -0.172 0.000 1.079 389 N CA 0.178 53.094 53.050 -0.222 0.000 0.882 389 N CB 0.186 38.548 38.487 -0.209 0.000 1.106 389 N HN 0.340 nan 8.380 nan 0.000 0.461 390 L N -0.274 120.844 121.223 -0.174 0.000 2.298 390 L HA 0.156 4.496 4.340 -0.000 0.000 0.209 390 L C 0.505 177.314 176.870 -0.102 0.000 1.084 390 L CA 0.591 55.361 54.840 -0.117 0.000 0.816 390 L CB 0.170 42.173 42.059 -0.093 0.000 0.967 390 L HN 0.096 nan 8.230 nan 0.000 0.460 391 N N 0.171 118.794 118.700 -0.128 0.000 2.696 391 N HA 0.139 4.879 4.740 -0.000 0.000 0.308 391 N C -1.881 173.533 175.510 -0.161 0.000 1.915 391 N CA -1.670 51.312 53.050 -0.114 0.000 0.906 391 N CB 0.585 39.021 38.487 -0.085 0.000 1.284 391 N HN -0.076 nan 8.380 nan 0.000 0.488 392 P HA -0.115 nan 4.420 nan 0.000 0.242 392 P C 0.491 177.700 177.300 -0.153 0.000 1.198 392 P CA 0.538 63.527 63.100 -0.184 0.000 0.756 392 P CB 0.020 31.624 31.700 -0.160 0.000 0.911 393 R N 0.598 121.027 120.500 -0.118 0.000 2.200 393 R HA 0.064 4.403 4.340 -0.000 0.000 0.208 393 R C 2.357 178.606 176.300 -0.085 0.000 1.033 393 R CA 0.607 56.659 56.100 -0.080 0.000 1.000 393 R CB -1.248 29.028 30.300 -0.040 0.000 0.906 393 R HN 0.250 nan 8.270 nan 0.000 0.462 394 I N -0.928 119.555 120.570 -0.146 0.000 3.001 394 I HA 0.129 4.299 4.170 -0.000 0.000 0.268 394 I C 0.052 176.059 176.117 -0.184 0.000 1.267 394 I CA 0.423 61.619 61.300 -0.175 0.000 1.472 394 I CB -0.019 37.673 38.000 -0.514 0.000 1.089 394 I HN -0.044 nan 8.210 nan 0.000 0.468 395 I N 2.083 122.533 120.570 -0.200 0.000 2.404 395 I HA 0.351 4.521 4.170 -0.000 0.000 0.293 395 I C -0.190 175.865 176.117 -0.104 0.000 0.992 395 I CA -0.155 61.036 61.300 -0.181 0.000 1.149 395 I CB 1.654 39.459 38.000 -0.325 0.000 1.315 395 I HN 0.012 nan 8.210 nan 0.000 0.446 396 T N 7.005 121.526 114.554 -0.055 0.000 2.855 396 T HA 0.476 4.825 4.350 -0.000 0.000 0.281 396 T C -2.476 172.234 174.700 0.017 0.000 1.007 396 T CA -1.455 60.629 62.100 -0.027 0.000 1.009 396 T CB 1.787 70.635 68.868 -0.033 0.000 0.983 396 T HN 0.264 nan 8.240 nan 0.000 0.455 397 P HA 0.222 nan 4.420 nan 0.000 0.269 397 P C -0.589 176.737 177.300 0.043 0.000 1.209 397 P CA -0.241 62.888 63.100 0.047 0.000 0.776 397 P CB 0.374 32.090 31.700 0.028 0.000 0.876 398 I N 2.280 122.874 120.570 0.041 0.000 2.313 398 I HA 0.072 4.241 4.170 -0.000 0.000 0.286 398 I C 0.292 176.428 176.117 0.032 0.000 1.091 398 I CA -0.378 60.921 61.300 -0.001 0.000 1.216 398 I CB -0.000 37.941 38.000 -0.098 0.000 1.434 398 I HN 0.273 nan 8.210 nan 0.000 0.487 399 T N 4.772 119.360 114.554 0.057 0.000 2.830 399 T HA -0.003 4.347 4.350 -0.000 0.000 0.282 399 T C 1.360 176.105 174.700 0.076 0.000 1.024 399 T CA 1.287 63.425 62.100 0.065 0.000 1.144 399 T CB 0.450 69.363 68.868 0.074 0.000 1.035 399 T HN 1.065 nan 8.240 nan 0.000 0.507 400 G N 2.861 111.694 108.800 0.056 0.000 2.284 400 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.247 400 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.247 400 G C 0.359 175.289 174.900 0.050 0.000 1.012 400 G CA 0.210 45.343 45.100 0.055 0.000 0.618 400 G HN 0.851 nan 8.290 nan 0.000 0.521 401 R N 1.280 121.810 120.500 0.051 0.000 2.399 401 R HA 0.416 4.756 4.340 -0.000 0.000 0.324 401 R C 1.523 177.834 176.300 0.019 0.000 1.030 401 R CA 1.439 57.563 56.100 0.040 0.000 0.984 401 R CB -0.491 29.827 30.300 0.029 0.000 0.961 401 R HN 1.466 nan 8.270 nan 0.000 0.433 402 G N 3.511 112.321 108.800 0.016 0.000 2.194 402 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.236 402 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.236 402 G C 0.797 175.693 174.900 -0.006 0.000 0.987 402 G CA 0.113 45.212 45.100 -0.003 0.000 0.635 402 G HN 0.594 nan 8.290 nan 0.000 0.520 403 L N 0.748 121.977 121.223 0.009 0.000 2.013 403 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 403 L C 3.199 180.086 176.870 0.028 0.000 1.073 403 L CA 2.463 57.312 54.840 0.015 0.000 0.753 403 L CB -0.680 41.394 42.059 0.024 0.000 0.890 403 L HN 0.532 nan 8.230 nan 0.000 0.432 404 V N -2.886 117.048 119.914 0.033 0.000 2.515 404 V HA -0.246 3.874 4.120 -0.000 0.000 0.250 404 V C 2.443 178.572 176.094 0.058 0.000 1.058 404 V CA 1.751 64.076 62.300 0.042 0.000 1.064 404 V CB -0.743 31.100 31.823 0.034 0.000 0.675 404 V HN 0.389 nan 8.190 nan 0.000 0.461 405 K N 0.603 121.035 120.400 0.052 0.000 2.002 405 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 405 K C 2.284 178.971 176.600 0.145 0.000 1.048 405 K CA 1.968 58.303 56.287 0.079 0.000 0.930 405 K CB -0.140 32.387 32.500 0.045 0.000 0.714 405 K HN 0.383 nan 8.250 nan 0.000 0.438 406 K N 0.769 121.217 120.400 0.081 0.000 2.057 406 K HA -0.038 4.282 4.320 -0.000 0.000 0.207 406 K C 1.044 177.789 176.600 0.242 0.000 1.049 406 K CA 1.035 57.410 56.287 0.146 0.000 0.931 406 K CB -0.052 32.418 32.500 -0.050 0.000 0.714 406 K HN 0.186 nan 8.250 nan 0.000 0.440 407 I N 1.721 122.368 120.570 0.128 0.000 2.848 407 I HA -0.025 4.145 4.170 -0.000 0.000 0.274 407 I C -0.149 176.025 176.117 0.095 0.000 1.049 407 I CA 0.707 62.067 61.300 0.101 0.000 2.038 407 I CB -0.487 37.551 38.000 0.063 0.000 1.403 407 I HN 0.124 nan 8.210 nan 0.000 0.847 408 I N 2.185 122.831 120.570 0.126 0.000 2.798 408 I HA 0.165 4.335 4.170 -0.000 0.000 0.323 408 I C -0.708 175.436 176.117 0.046 0.000 1.468 408 I CA -0.530 60.817 61.300 0.078 0.000 0.800 408 I CB 0.139 38.188 38.000 0.082 0.000 2.090 408 I HN 0.276 nan 8.210 nan 0.000 0.584 409 R N 0.982 121.509 120.500 0.044 0.000 2.233 409 R HA -0.097 4.243 4.340 -0.000 0.000 0.355 409 R C -1.626 174.608 176.300 -0.110 0.000 1.099 409 R CA 0.675 56.760 56.100 -0.025 0.000 0.867 409 R CB -1.808 28.439 30.300 -0.089 0.000 2.603 409 R HN 0.431 nan 8.270 nan 0.000 0.487 410 F N -0.430 119.525 119.950 0.008 0.000 2.985 410 F HA 0.661 5.188 4.527 -0.000 0.000 0.322 410 F C 0.061 175.865 175.800 0.008 0.000 1.187 410 F CA -0.393 57.612 58.000 0.008 0.000 0.910 410 F CB 1.496 40.502 39.000 0.010 0.000 1.411 410 F HN 0.443 nan 8.300 nan 0.000 0.492 411 C N 0.000 119.487 119.300 0.312 0.000 2.653 411 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 411 C CA 0.000 59.108 59.018 0.151 0.000 1.963 411 C CB 0.000 27.805 27.740 0.108 0.000 2.134 411 C HN 0.000 nan 8.230 nan 0.000 0.568