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 3m4w_1_B DATA FIRST_RESID 25 DATA SEQUENCE PASGALLQQM NLASQSLNYE LSFISINKQG VESLRYRHAR LDNRPLAQLL DATA SEQUENCE QMDGPRREVV QRGNEISYFE PGLEPFTLNG DYIVDSLPSL IYTDFKRLSP DATA SEQUENCE YYDFISVGRT RIADRLCEVI RVVARDGTRY SYIVWMDTES KLPMRVDLLD DATA SEQUENCE RDGETLEQFR VIAFNVNQDI SSSMQTLAKA NLPPLLSVPV GEKAKFSWTP DATA SEQUENCE TWLPQGFSEV SSSRRXXXXX XXMPIESRLY SDGLFSFSVN VNRATPSSTD DATA SEQUENCE QMLRTGRRTV STSVRDNAEI TIVGELPPQT AKRIAENIKF G 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 25 P HA 0.000 nan 4.420 nan 0.000 0.216 25 P C 0.000 177.313 177.300 0.021 0.000 1.155 25 P CA 0.000 63.123 63.100 0.038 0.000 0.800 25 P CB 0.000 31.708 31.700 0.013 0.000 0.726 26 A N 0.088 122.905 122.820 -0.006 0.000 2.016 26 A HA 0.059 4.366 4.320 -0.021 0.000 0.217 26 A C 2.108 179.650 177.584 -0.070 0.000 1.162 26 A CA 2.193 54.209 52.037 -0.036 0.000 0.662 26 A CB -1.029 17.948 19.000 -0.039 0.000 0.812 26 A HN 0.277 nan 8.150 nan 0.000 0.450 27 S N -0.088 115.578 115.700 -0.055 0.000 2.383 27 S HA -0.123 4.335 4.470 -0.021 0.000 0.229 27 S C 2.011 176.465 174.600 -0.244 0.000 1.030 27 S CA 1.299 59.429 58.200 -0.116 0.000 1.002 27 S CB -0.552 62.633 63.200 -0.025 0.000 0.829 27 S HN 0.764 nan 8.310 nan 0.000 0.467 28 G N 0.867 109.598 108.800 -0.115 0.000 2.421 28 G HA2 0.061 4.009 3.960 -0.021 0.000 0.217 28 G HA3 0.061 4.009 3.960 -0.021 0.000 0.217 28 G C 1.492 176.239 174.900 -0.255 0.000 1.143 28 G CA 0.787 45.744 45.100 -0.238 0.000 0.784 28 G HN 0.566 nan 8.290 nan 0.000 0.541 29 A N 0.725 123.455 122.820 -0.150 0.000 1.873 29 A HA 0.143 4.450 4.320 -0.021 0.000 0.215 29 A C 2.399 179.871 177.584 -0.188 0.000 1.186 29 A CA 1.052 53.012 52.037 -0.127 0.000 0.616 29 A CB -0.461 18.491 19.000 -0.080 0.000 0.823 29 A HN 0.321 nan 8.150 nan 0.000 0.442 30 L N -0.498 120.594 121.223 -0.219 0.000 2.013 30 L HA -0.235 4.092 4.340 -0.021 0.000 0.212 30 L C 2.586 179.242 176.870 -0.356 0.000 1.073 30 L CA 1.409 56.102 54.840 -0.246 0.000 0.753 30 L CB -0.575 41.343 42.059 -0.235 0.000 0.890 30 L HN 0.397 nan 8.230 nan 0.000 0.432 31 L N -1.024 119.848 121.223 -0.584 0.000 2.131 31 L HA -0.241 4.087 4.340 -0.021 0.000 0.210 31 L C 2.607 179.145 176.870 -0.554 0.000 1.092 31 L CA 1.169 55.438 54.840 -0.950 0.000 0.759 31 L CB -0.448 40.397 42.059 -2.023 0.000 0.903 31 L HN 0.352 nan 8.230 nan 0.000 0.435 32 Q N -0.572 119.046 119.800 -0.302 0.000 2.123 32 Q HA -0.211 4.117 4.340 -0.021 0.000 0.199 32 Q C 2.272 178.228 176.000 -0.073 0.000 0.966 32 Q CA 1.221 56.998 55.803 -0.044 0.000 0.845 32 Q CB -0.005 28.709 28.738 -0.040 0.000 0.907 32 Q HN 0.547 nan 8.270 nan 0.000 0.439 33 Q N 0.079 119.802 119.800 -0.127 0.000 2.119 33 Q HA -0.126 4.202 4.340 -0.021 0.000 0.201 33 Q C 2.045 177.970 176.000 -0.126 0.000 0.972 33 Q CA 1.156 56.894 55.803 -0.109 0.000 0.847 33 Q CB -0.092 28.579 28.738 -0.112 0.000 0.903 33 Q HN 0.417 nan 8.270 nan 0.000 0.433 34 M N 0.775 120.272 119.600 -0.171 0.000 2.117 34 M HA -0.210 4.257 4.480 -0.021 0.000 0.262 34 M C 1.709 177.903 176.300 -0.176 0.000 1.065 34 M CA 1.815 57.000 55.300 -0.192 0.000 1.114 34 M CB -0.076 32.381 32.600 -0.239 0.000 1.361 34 M HN 0.096 nan 8.290 nan 0.000 0.408 35 N N 0.424 119.055 118.700 -0.114 0.000 2.142 35 N HA -0.181 4.546 4.740 -0.021 0.000 0.186 35 N C 1.577 177.023 175.510 -0.106 0.000 1.023 35 N CA 1.394 54.374 53.050 -0.117 0.000 0.852 35 N CB -0.316 38.150 38.487 -0.036 0.000 0.998 35 N HN 0.385 nan 8.380 nan 0.000 0.424 36 L N 0.658 121.837 121.223 -0.073 0.000 1.994 36 L HA 0.032 4.359 4.340 -0.021 0.000 0.208 36 L C 2.220 179.063 176.870 -0.044 0.000 1.071 36 L CA 2.144 56.958 54.840 -0.044 0.000 0.745 36 L CB -1.318 40.720 42.059 -0.036 0.000 0.892 36 L HN 0.242 nan 8.230 nan 0.000 0.431 37 A N -1.347 121.427 122.820 -0.076 0.000 1.917 37 A HA -0.247 4.060 4.320 -0.021 0.000 0.219 37 A C 2.354 179.884 177.584 -0.090 0.000 1.182 37 A CA 2.231 54.221 52.037 -0.079 0.000 0.633 37 A CB -1.097 17.823 19.000 -0.133 0.000 0.819 37 A HN 0.576 nan 8.150 nan 0.000 0.448 38 S N -0.599 115.004 115.700 -0.162 0.000 2.442 38 S HA -0.159 4.299 4.470 -0.021 0.000 0.236 38 S C 1.850 176.337 174.600 -0.188 0.000 1.007 38 S CA 1.482 59.583 58.200 -0.165 0.000 0.965 38 S CB -0.177 62.864 63.200 -0.264 0.000 0.773 38 S HN 0.743 nan 8.310 nan 0.000 0.504 39 Q N -0.269 119.489 119.800 -0.071 0.000 2.378 39 Q HA 0.221 4.548 4.340 -0.021 0.000 0.216 39 Q C 1.685 177.821 176.000 0.227 0.000 0.892 39 Q CA 0.367 56.200 55.803 0.050 0.000 0.931 39 Q CB 0.347 29.139 28.738 0.089 0.000 1.086 39 Q HN 0.402 nan 8.270 nan 0.000 0.528 40 S N 0.229 116.032 115.700 0.173 0.000 2.460 40 S HA 0.151 4.609 4.470 -0.021 0.000 0.226 40 S C 0.873 175.623 174.600 0.250 0.000 1.057 40 S CA -0.002 58.311 58.200 0.189 0.000 0.948 40 S CB 0.279 63.537 63.200 0.097 0.000 0.822 40 S HN 0.150 nan 8.310 nan 0.000 0.512 41 L N 2.596 123.990 121.223 0.286 0.000 2.466 41 L HA 0.289 4.616 4.340 -0.021 0.000 0.257 41 L C -0.116 177.048 176.870 0.491 0.000 1.189 41 L CA -0.456 54.586 54.840 0.337 0.000 0.813 41 L CB 0.145 42.373 42.059 0.283 0.000 1.118 41 L HN 0.182 nan 8.230 nan 0.000 0.471 42 N N 1.281 120.175 118.700 0.322 0.000 2.419 42 N HA 0.493 5.220 4.740 -0.021 0.000 0.277 42 N C -1.097 174.584 175.510 0.284 0.000 1.006 42 N CA -0.262 52.894 53.050 0.177 0.000 0.923 42 N CB 1.629 40.155 38.487 0.064 0.000 1.140 42 N HN 0.505 nan 8.380 nan 0.000 0.488 43 Y N -1.458 118.925 120.300 0.138 0.000 2.750 43 Y HA 0.534 5.071 4.550 -0.021 0.000 0.335 43 Y C -1.216 174.764 175.900 0.134 0.000 1.252 43 Y CA -1.239 56.949 58.100 0.146 0.000 1.064 43 Y CB 1.391 39.968 38.460 0.195 0.000 1.321 43 Y HN 0.342 nan 8.280 nan 0.000 0.451 44 E N 1.821 122.246 120.200 0.374 0.000 2.260 44 E HA 0.570 4.907 4.350 -0.021 0.000 0.266 44 E C -2.152 174.720 176.600 0.454 0.000 0.887 44 E CA -0.714 55.856 56.400 0.283 0.000 0.777 44 E CB 1.541 31.336 29.700 0.159 0.000 1.205 44 E HN 0.765 nan 8.360 nan 0.000 0.414 45 L N 2.997 124.529 121.223 0.515 0.000 2.313 45 L HA 0.486 4.814 4.340 -0.021 0.000 0.283 45 L C -0.458 176.730 176.870 0.530 0.000 1.013 45 L CA -0.856 54.314 54.840 0.550 0.000 0.816 45 L CB 1.988 44.410 42.059 0.605 0.000 1.236 45 L HN 0.432 nan 8.230 nan 0.000 0.419 46 S N 3.921 119.856 115.700 0.391 0.000 2.498 46 S HA 0.703 5.160 4.470 -0.021 0.000 0.324 46 S C -0.621 174.125 174.600 0.243 0.000 1.071 46 S CA -0.564 57.774 58.200 0.231 0.000 1.113 46 S CB 0.483 63.764 63.200 0.134 0.000 0.976 46 S HN 0.464 nan 8.310 nan 0.000 0.462 47 F N 1.500 121.470 119.950 0.033 0.000 2.706 47 F HA 0.840 5.354 4.527 -0.022 0.000 0.328 47 F C -0.971 174.800 175.800 -0.049 0.000 1.123 47 F CA -1.682 56.264 58.000 -0.090 0.000 0.978 47 F CB 0.958 39.802 39.000 -0.259 0.000 1.404 47 F HN 0.401 nan 8.300 nan 0.000 0.497 48 I N -0.156 120.479 120.570 0.108 0.000 2.646 48 I HA 0.743 4.901 4.170 -0.021 0.000 0.299 48 I C -1.056 175.201 176.117 0.234 0.000 1.036 48 I CA -0.839 60.492 61.300 0.052 0.000 1.074 48 I CB 2.041 40.044 38.000 0.005 0.000 1.258 48 I HN 0.658 nan 8.210 nan 0.000 0.430 49 S N 5.786 121.610 115.700 0.206 0.000 2.498 49 S HA 0.694 5.152 4.470 -0.021 0.000 0.317 49 S C -0.773 173.914 174.600 0.145 0.000 1.090 49 S CA -0.594 57.763 58.200 0.263 0.000 1.089 49 S CB 0.581 63.967 63.200 0.310 0.000 0.997 49 S HN 0.549 nan 8.310 nan 0.000 0.470 50 I N 5.336 125.982 120.570 0.126 0.000 2.378 50 I HA 0.511 4.668 4.170 -0.021 0.000 0.291 50 I C -0.406 175.759 176.117 0.080 0.000 0.992 50 I CA -0.686 60.663 61.300 0.080 0.000 1.154 50 I CB 1.714 39.744 38.000 0.051 0.000 1.315 50 I HN 0.764 nan 8.210 nan 0.000 0.448 51 N N 4.436 123.175 118.700 0.064 0.000 3.106 51 N HA 0.187 4.914 4.740 -0.021 0.000 0.253 51 N C 0.115 175.649 175.510 0.041 0.000 1.506 51 N CA -1.165 51.918 53.050 0.054 0.000 0.876 51 N CB 0.695 39.222 38.487 0.067 0.000 1.452 51 N HN 0.490 nan 8.380 nan 0.000 0.542 52 K N -0.814 119.605 120.400 0.033 0.000 2.286 52 K HA -0.224 4.083 4.320 -0.021 0.000 0.203 52 K C 0.433 177.051 176.600 0.030 0.000 1.045 52 K CA 1.772 58.075 56.287 0.027 0.000 0.935 52 K CB -0.199 32.315 32.500 0.023 0.000 0.737 52 K HN 0.697 nan 8.250 nan 0.000 0.460 53 Q N 0.173 119.996 119.800 0.038 0.000 2.220 53 Q HA 0.248 4.575 4.340 -0.021 0.000 0.205 53 Q C 0.277 176.299 176.000 0.037 0.000 0.865 53 Q CA 0.316 56.141 55.803 0.037 0.000 0.960 53 Q CB 0.931 29.695 28.738 0.043 0.000 1.097 53 Q HN 0.396 nan 8.270 nan 0.000 0.493 54 G N 0.015 108.836 108.800 0.036 0.000 2.331 54 G HA2 -0.014 3.934 3.960 -0.021 0.000 0.402 54 G HA3 -0.014 3.934 3.960 -0.021 0.000 0.402 54 G C -1.633 173.289 174.900 0.037 0.000 1.275 54 G CA -0.471 44.649 45.100 0.033 0.000 1.003 54 G HN 0.114 nan 8.290 nan 0.000 0.500 55 V N 0.993 120.924 119.914 0.029 0.000 2.349 55 V HA 0.600 4.708 4.120 -0.021 0.000 0.284 55 V C 0.121 176.227 176.094 0.020 0.000 1.014 55 V CA -0.300 62.017 62.300 0.027 0.000 0.826 55 V CB 1.269 33.100 31.823 0.014 0.000 1.009 55 V HN 0.895 nan 8.190 nan 0.000 0.431 56 E N 3.167 123.383 120.200 0.027 0.000 2.175 56 E HA 0.488 4.825 4.350 -0.021 0.000 0.278 56 E C -0.408 176.167 176.600 -0.042 0.000 0.969 56 E CA -0.332 56.073 56.400 0.008 0.000 0.796 56 E CB 1.550 31.270 29.700 0.035 0.000 1.104 56 E HN 0.609 nan 8.360 nan 0.000 0.395 57 S N 4.590 120.250 115.700 -0.067 0.000 2.489 57 S HA 0.469 4.926 4.470 -0.021 0.000 0.277 57 S C -0.666 173.808 174.600 -0.210 0.000 1.230 57 S CA -0.458 57.665 58.200 -0.128 0.000 1.053 57 S CB 0.083 63.234 63.200 -0.080 0.000 0.955 57 S HN 0.487 nan 8.310 nan 0.000 0.488 58 L N 3.932 124.890 121.223 -0.442 0.000 2.376 58 L HA 0.685 5.013 4.340 -0.021 0.000 0.258 58 L C -0.210 176.296 176.870 -0.607 0.000 1.013 58 L CA -0.886 53.600 54.840 -0.590 0.000 0.822 58 L CB 2.315 43.826 42.059 -0.914 0.000 1.388 58 L HN 0.563 nan 8.230 nan 0.000 0.413 59 R N 0.905 121.274 120.500 -0.218 0.000 2.574 59 R HA 0.452 4.779 4.340 -0.021 0.000 0.288 59 R C -2.178 174.328 176.300 0.344 0.000 1.004 59 R CA -0.629 55.514 56.100 0.072 0.000 0.895 59 R CB 2.034 32.366 30.300 0.053 0.000 1.191 59 R HN 0.567 nan 8.270 nan 0.000 0.444 60 Y N 3.680 124.208 120.300 0.380 0.000 2.338 60 Y HA 0.480 5.018 4.550 -0.020 0.000 0.333 60 Y C -1.090 174.930 175.900 0.198 0.000 0.968 60 Y CA -0.740 57.562 58.100 0.336 0.000 1.123 60 Y CB 1.344 40.089 38.460 0.475 0.000 1.165 60 Y HN 0.494 nan 8.280 nan 0.000 0.452 61 R N 4.784 125.063 120.500 -0.368 0.000 2.514 61 R HA 0.368 4.696 4.340 -0.021 0.000 0.301 61 R C -1.417 174.449 176.300 -0.722 0.000 0.962 61 R CA -0.866 54.989 56.100 -0.409 0.000 0.882 61 R CB 1.471 31.642 30.300 -0.214 0.000 1.143 61 R HN 0.682 nan 8.270 nan 0.000 0.452 62 H N 1.199 119.748 119.070 -0.867 0.000 2.806 62 H HA 0.732 5.275 4.556 -0.021 0.000 0.367 62 H C -1.903 173.142 175.328 -0.473 0.000 1.136 62 H CA -0.428 55.162 56.048 -0.763 0.000 1.178 62 H CB 2.147 31.343 29.762 -0.943 0.000 1.718 62 H HN 0.794 nan 8.280 nan 0.000 0.540 63 A N 4.452 126.713 122.820 -0.932 0.000 2.599 63 A HA 0.664 4.971 4.320 -0.021 0.000 0.290 63 A C -1.246 176.034 177.584 -0.507 0.000 1.101 63 A CA -0.850 50.878 52.037 -0.515 0.000 0.674 63 A CB 1.840 20.678 19.000 -0.270 0.000 1.277 63 A HN 0.683 nan 8.150 nan 0.000 0.419 64 R N -0.542 119.831 120.500 -0.213 0.000 2.670 64 R HA 0.741 5.069 4.340 -0.021 0.000 0.289 64 R C -2.032 174.222 176.300 -0.076 0.000 0.965 64 R CA -0.752 55.279 56.100 -0.115 0.000 0.899 64 R CB 2.066 32.358 30.300 -0.013 0.000 1.173 64 R HN 0.668 nan 8.270 nan 0.000 0.456 65 L N 2.043 123.230 121.223 -0.061 0.000 2.611 65 L HA 0.262 4.590 4.340 -0.021 0.000 0.260 65 L C -1.105 175.748 176.870 -0.030 0.000 0.924 65 L CA -0.030 54.784 54.840 -0.044 0.000 0.901 65 L CB 1.858 43.883 42.059 -0.056 0.000 1.369 65 L HN 0.698 nan 8.230 nan 0.000 0.415 66 D N 4.071 124.460 120.400 -0.019 0.000 2.772 66 D HA -0.218 4.410 4.640 -0.021 0.000 0.233 66 D C 0.080 176.376 176.300 -0.007 0.000 1.143 66 D CA 1.355 55.347 54.000 -0.012 0.000 0.700 66 D CB -0.483 40.308 40.800 -0.014 0.000 1.076 66 D HN 0.892 nan 8.370 nan 0.000 0.430 67 N N -1.802 116.895 118.700 -0.004 0.000 2.850 67 N HA -0.255 4.473 4.740 -0.021 0.000 0.249 67 N C 0.210 175.724 175.510 0.006 0.000 1.060 67 N CA 1.624 54.677 53.050 0.005 0.000 0.825 67 N CB -0.936 37.554 38.487 0.006 0.000 1.132 67 N HN 0.709 nan 8.380 nan 0.000 0.564 68 R N -1.108 119.390 120.500 -0.004 0.000 2.725 68 R HA 0.678 5.006 4.340 -0.021 0.000 0.277 68 R C -3.368 172.917 176.300 -0.025 0.000 0.987 68 R CA -1.664 54.434 56.100 -0.003 0.000 0.901 68 R CB 1.576 31.872 30.300 -0.006 0.000 1.207 68 R HN -0.285 nan 8.270 nan 0.000 0.463 69 P HA 0.147 nan 4.420 nan 0.000 0.271 69 P C -0.978 176.259 177.300 -0.105 0.000 1.216 69 P CA -0.210 62.865 63.100 -0.043 0.000 0.776 69 P CB 0.600 32.352 31.700 0.087 0.000 0.881 70 L N 2.008 123.088 121.223 -0.239 0.000 2.408 70 L HA 0.847 5.175 4.340 -0.021 0.000 0.268 70 L C -0.360 176.344 176.870 -0.276 0.000 0.986 70 L CA -0.590 54.126 54.840 -0.207 0.000 0.820 70 L CB 2.148 44.084 42.059 -0.204 0.000 1.303 70 L HN 0.428 nan 8.230 nan 0.000 0.411 71 A N 3.017 125.733 122.820 -0.173 0.000 2.605 71 A HA 0.667 4.974 4.320 -0.021 0.000 0.294 71 A C -1.832 175.671 177.584 -0.134 0.000 1.062 71 A CA -0.510 51.397 52.037 -0.217 0.000 0.682 71 A CB 2.254 21.207 19.000 -0.078 0.000 1.278 71 A HN 0.610 nan 8.150 nan 0.000 0.410 72 Q N 0.882 120.574 119.800 -0.181 0.000 2.289 72 Q HA 0.615 4.943 4.340 -0.021 0.000 0.270 72 Q C -2.328 173.726 176.000 0.089 0.000 1.038 72 Q CA -0.725 55.053 55.803 -0.042 0.000 0.812 72 Q CB 1.940 30.637 28.738 -0.069 0.000 1.300 72 Q HN 0.971 nan 8.270 nan 0.000 0.427 73 L N 5.035 126.379 121.223 0.200 0.000 2.298 73 L HA 0.533 4.861 4.340 -0.021 0.000 0.284 73 L C -1.957 175.010 176.870 0.161 0.000 1.013 73 L CA -0.514 54.512 54.840 0.310 0.000 0.824 73 L CB 1.429 43.689 42.059 0.335 0.000 1.221 73 L HN 0.680 nan 8.230 nan 0.000 0.418 74 L N 4.316 125.615 121.223 0.125 0.000 2.341 74 L HA 0.503 4.831 4.340 -0.021 0.000 0.278 74 L C -0.374 176.513 176.870 0.029 0.000 1.005 74 L CA -0.067 54.808 54.840 0.059 0.000 0.818 74 L CB 1.764 43.840 42.059 0.027 0.000 1.259 74 L HN 0.775 nan 8.230 nan 0.000 0.418 75 Q N 4.041 123.860 119.800 0.031 0.000 2.307 75 Q HA 0.179 4.507 4.340 -0.021 0.000 0.259 75 Q C 0.321 176.317 176.000 -0.006 0.000 0.998 75 Q CA -0.491 55.318 55.803 0.010 0.000 0.923 75 Q CB 1.108 29.868 28.738 0.037 0.000 1.196 75 Q HN 0.741 nan 8.270 nan 0.000 0.416 76 M N 1.638 121.218 119.600 -0.033 0.000 2.349 76 M HA 0.053 4.521 4.480 -0.021 0.000 0.266 76 M C -0.290 176.000 176.300 -0.017 0.000 1.076 76 M CA 0.997 56.279 55.300 -0.029 0.000 1.126 76 M CB -0.354 32.216 32.600 -0.050 0.000 1.392 76 M HN 0.494 nan 8.290 nan 0.000 0.440 77 D N -0.344 120.048 120.400 -0.012 0.000 2.269 77 D HA 0.576 5.203 4.640 -0.021 0.000 0.244 77 D C 0.923 177.227 176.300 0.007 0.000 0.992 77 D CA 0.353 54.351 54.000 -0.003 0.000 0.894 77 D CB 1.403 42.201 40.800 -0.005 0.000 1.248 77 D HN 0.266 nan 8.370 nan 0.000 0.468 78 G N 1.478 110.283 108.800 0.010 0.000 2.547 78 G HA2 -0.217 3.730 3.960 -0.021 0.000 0.271 78 G HA3 -0.217 3.730 3.960 -0.021 0.000 0.271 78 G C -2.175 172.737 174.900 0.021 0.000 1.209 78 G CA -0.798 44.312 45.100 0.016 0.000 0.959 78 G HN 0.541 nan 8.290 nan 0.000 0.563 79 P HA 0.301 nan 4.420 nan 0.000 0.265 79 P C 0.226 177.550 177.300 0.040 0.000 1.193 79 P CA 0.125 63.248 63.100 0.038 0.000 0.765 79 P CB 0.377 32.106 31.700 0.047 0.000 0.823 80 R N 4.057 124.580 120.500 0.039 0.000 4.164 80 R HA 0.087 4.414 4.340 -0.021 0.000 0.195 80 R C -0.131 176.206 176.300 0.062 0.000 1.712 80 R CA -0.206 55.916 56.100 0.036 0.000 1.457 80 R CB -0.375 29.937 30.300 0.019 0.000 1.387 80 R HN 0.416 nan 8.270 nan 0.000 0.785 81 R N 1.597 122.142 120.500 0.075 0.000 2.438 81 R HA 0.129 4.456 4.340 -0.021 0.000 0.287 81 R C -0.256 176.109 176.300 0.108 0.000 1.077 81 R CA 0.037 56.203 56.100 0.110 0.000 1.034 81 R CB 1.089 31.457 30.300 0.114 0.000 0.993 81 R HN 0.498 nan 8.270 nan 0.000 0.459 82 E N 1.868 122.156 120.200 0.146 0.000 2.390 82 E HA 0.380 4.717 4.350 -0.021 0.000 0.277 82 E C -1.757 174.938 176.600 0.159 0.000 0.939 82 E CA -0.779 55.695 56.400 0.124 0.000 0.769 82 E CB 2.247 31.981 29.700 0.056 0.000 1.251 82 E HN 0.249 nan 8.360 nan 0.000 0.450 83 V N 2.929 122.888 119.914 0.076 0.000 2.686 83 V HA 0.496 4.603 4.120 -0.021 0.000 0.306 83 V C -0.316 175.760 176.094 -0.031 0.000 1.065 83 V CA -0.787 61.468 62.300 -0.075 0.000 0.894 83 V CB 1.450 33.147 31.823 -0.210 0.000 1.004 83 V HN 0.559 nan 8.190 nan 0.000 0.424 84 V N 2.124 122.012 119.914 -0.043 0.000 2.914 84 V HA 0.825 4.932 4.120 -0.021 0.000 0.314 84 V C -0.793 175.267 176.094 -0.058 0.000 1.084 84 V CA -0.651 61.639 62.300 -0.016 0.000 0.963 84 V CB 1.858 33.700 31.823 0.032 0.000 1.025 84 V HN 1.009 nan 8.190 nan 0.000 0.432 85 Q N 2.979 122.758 119.800 -0.034 0.000 2.340 85 Q HA 0.595 4.922 4.340 -0.021 0.000 0.268 85 Q C -1.092 174.890 176.000 -0.030 0.000 1.031 85 Q CA -0.835 54.950 55.803 -0.030 0.000 0.804 85 Q CB 2.121 30.868 28.738 0.014 0.000 1.286 85 Q HN 0.881 nan 8.270 nan 0.000 0.448 86 R N 3.088 123.574 120.500 -0.024 0.000 2.467 86 R HA 0.401 4.729 4.340 -0.021 0.000 0.299 86 R C -0.026 176.266 176.300 -0.014 0.000 1.120 86 R CA 0.738 56.824 56.100 -0.024 0.000 0.940 86 R CB 0.982 31.272 30.300 -0.016 0.000 1.161 86 R HN 1.049 nan 8.270 nan 0.000 0.506 87 G N 3.919 112.713 108.800 -0.010 0.000 2.550 87 G HA2 -0.431 3.517 3.960 -0.021 0.000 0.277 87 G HA3 -0.431 3.517 3.960 -0.021 0.000 0.277 87 G C 0.194 175.097 174.900 0.006 0.000 1.190 87 G CA 0.442 45.543 45.100 0.002 0.000 0.971 87 G HN 0.835 nan 8.290 nan 0.000 0.559 88 N N 0.953 119.654 118.700 0.002 0.000 2.346 88 N HA 0.272 5.000 4.740 -0.021 0.000 0.225 88 N C -0.090 175.411 175.510 -0.015 0.000 1.144 88 N CA 0.286 53.333 53.050 -0.006 0.000 0.837 88 N CB 0.183 38.668 38.487 -0.003 0.000 1.069 88 N HN 0.680 nan 8.380 nan 0.000 0.487 89 E N 1.321 121.511 120.200 -0.016 0.000 2.165 89 E HA 0.301 4.638 4.350 -0.021 0.000 0.266 89 E C -0.620 175.953 176.600 -0.045 0.000 0.889 89 E CA -0.782 55.607 56.400 -0.020 0.000 0.756 89 E CB 1.969 31.663 29.700 -0.009 0.000 1.131 89 E HN 0.231 nan 8.360 nan 0.000 0.411 90 I N 2.279 122.811 120.570 -0.063 0.000 2.355 90 I HA 0.251 4.408 4.170 -0.021 0.000 0.288 90 I C -0.071 175.912 176.117 -0.224 0.000 0.999 90 I CA -0.531 60.672 61.300 -0.162 0.000 1.163 90 I CB 1.020 38.916 38.000 -0.173 0.000 1.316 90 I HN 0.293 nan 8.210 nan 0.000 0.454 91 S N 6.058 121.584 115.700 -0.290 0.000 2.509 91 S HA 0.677 5.135 4.470 -0.021 0.000 0.297 91 S C -0.907 173.335 174.600 -0.596 0.000 1.118 91 S CA -0.432 57.547 58.200 -0.367 0.000 1.074 91 S CB 1.236 64.303 63.200 -0.222 0.000 1.038 91 S HN 0.314 nan 8.310 nan 0.000 0.498 92 Y N 1.460 121.291 120.300 -0.782 0.000 2.341 92 Y HA 0.607 5.145 4.550 -0.020 0.000 0.338 92 Y C -0.611 174.893 175.900 -0.659 0.000 0.965 92 Y CA -0.973 56.767 58.100 -0.599 0.000 1.108 92 Y CB 0.788 38.806 38.460 -0.737 0.000 1.180 92 Y HN 0.512 nan 8.280 nan 0.000 0.458 93 F N 1.377 121.330 119.950 0.006 0.000 2.532 93 F HA 0.625 5.140 4.527 -0.021 0.000 0.321 93 F C -0.207 175.630 175.800 0.061 0.000 1.089 93 F CA -1.089 56.929 58.000 0.029 0.000 0.926 93 F CB 2.271 41.273 39.000 0.003 0.000 1.168 93 F HN 0.410 nan 8.300 nan 0.000 0.459 94 E N 2.759 123.105 120.200 0.244 0.000 2.378 94 E HA 0.367 4.705 4.350 -0.021 0.000 0.283 94 E C -3.055 173.628 176.600 0.139 0.000 0.979 94 E CA -2.178 54.323 56.400 0.169 0.000 0.795 94 E CB 2.386 32.175 29.700 0.148 0.000 1.221 94 E HN 0.214 nan 8.360 nan 0.000 0.428 95 P HA 0.147 nan 4.420 nan 0.000 0.265 95 P C 0.288 177.635 177.300 0.078 0.000 1.193 95 P CA 1.481 64.632 63.100 0.085 0.000 0.765 95 P CB 0.572 32.310 31.700 0.064 0.000 0.823 96 G N 1.452 110.295 108.800 0.072 0.000 2.143 96 G HA2 -0.206 3.742 3.960 -0.021 0.000 0.248 96 G HA3 -0.206 3.742 3.960 -0.021 0.000 0.248 96 G C -0.261 174.679 174.900 0.066 0.000 0.991 96 G CA -0.206 44.930 45.100 0.061 0.000 0.689 96 G HN 0.458 nan 8.290 nan 0.000 0.522 97 L N -0.713 120.561 121.223 0.084 0.000 2.409 97 L HA 0.519 4.846 4.340 -0.021 0.000 0.262 97 L C -0.346 176.583 176.870 0.098 0.000 0.992 97 L CA -1.282 53.611 54.840 0.088 0.000 0.817 97 L CB 1.727 43.852 42.059 0.109 0.000 1.350 97 L HN -0.135 nan 8.230 nan 0.000 0.411 98 E N 3.901 124.154 120.200 0.089 0.000 2.220 98 E HA 0.167 4.504 4.350 -0.021 0.000 0.272 98 E C -2.175 174.498 176.600 0.123 0.000 1.099 98 E CA -1.441 55.012 56.400 0.088 0.000 0.907 98 E CB 0.438 30.177 29.700 0.065 0.000 1.022 98 E HN 0.246 nan 8.360 nan 0.000 0.428 99 P HA 0.084 nan 4.420 nan 0.000 0.269 99 P C -0.533 176.741 177.300 -0.043 0.000 1.209 99 P CA 0.011 63.019 63.100 -0.154 0.000 0.776 99 P CB 0.272 31.642 31.700 -0.550 0.000 0.876 100 F N -1.233 118.607 119.950 -0.185 0.000 2.631 100 F HA 0.802 5.317 4.527 -0.021 0.000 0.328 100 F C -0.653 175.114 175.800 -0.055 0.000 1.067 100 F CA -0.983 56.955 58.000 -0.103 0.000 0.969 100 F CB 1.307 40.262 39.000 -0.074 0.000 1.332 100 F HN 0.085 nan 8.300 nan 0.000 0.490 101 T N 2.460 117.057 114.554 0.071 0.000 2.861 101 T HA 0.691 5.029 4.350 -0.021 0.000 0.287 101 T C -0.659 174.126 174.700 0.142 0.000 1.003 101 T CA -0.532 61.579 62.100 0.018 0.000 0.977 101 T CB 1.608 70.471 68.868 -0.007 0.000 0.996 101 T HN 0.573 nan 8.240 nan 0.000 0.448 102 L N 2.025 123.330 121.223 0.138 0.000 2.183 102 L HA 0.662 4.990 4.340 -0.021 0.000 0.253 102 L C -0.116 176.791 176.870 0.062 0.000 1.048 102 L CA -1.348 53.573 54.840 0.135 0.000 0.890 102 L CB 1.507 43.682 42.059 0.195 0.000 1.476 102 L HN 0.442 nan 8.230 nan 0.000 0.455 103 N N -0.253 118.469 118.700 0.036 0.000 2.430 103 N HA 0.757 5.485 4.740 -0.021 0.000 0.298 103 N C -0.576 174.915 175.510 -0.032 0.000 1.130 103 N CA -0.161 52.889 53.050 -0.000 0.000 0.894 103 N CB 2.156 40.641 38.487 -0.003 0.000 1.209 103 N HN 0.774 nan 8.380 nan 0.000 0.503 104 G N 0.046 108.807 108.800 -0.065 0.000 2.377 104 G HA2 0.057 4.005 3.960 -0.021 0.000 0.297 104 G HA3 0.057 4.005 3.960 -0.021 0.000 0.297 104 G C -0.872 173.949 174.900 -0.132 0.000 1.547 104 G CA -0.467 44.546 45.100 -0.145 0.000 0.833 104 G HN 0.335 nan 8.290 nan 0.000 0.583 105 D N -0.666 119.641 120.400 -0.156 0.000 2.340 105 D HA 0.239 4.867 4.640 -0.021 0.000 0.220 105 D C 0.306 176.668 176.300 0.102 0.000 1.039 105 D CA 1.425 55.435 54.000 0.018 0.000 0.866 105 D CB 0.039 40.921 40.800 0.136 0.000 0.913 105 D HN 0.556 nan 8.370 nan 0.000 0.523 106 Y N -2.946 117.252 120.300 -0.170 0.000 2.774 106 Y HA 0.376 4.913 4.550 -0.022 0.000 0.346 106 Y C -1.406 174.345 175.900 -0.247 0.000 1.222 106 Y CA -1.402 56.538 58.100 -0.267 0.000 1.088 106 Y CB 0.392 38.422 38.460 -0.716 0.000 1.354 106 Y HN -0.344 nan 8.280 nan 0.000 0.455 107 I N 3.337 123.894 120.570 -0.021 0.000 2.363 107 I HA 0.272 4.430 4.170 -0.021 0.000 0.292 107 I C -0.259 175.877 176.117 0.032 0.000 1.075 107 I CA -0.834 60.452 61.300 -0.023 0.000 1.333 107 I CB 0.805 38.867 38.000 0.105 0.000 1.415 107 I HN 0.403 nan 8.210 nan 0.000 0.502 108 V N 6.587 126.485 119.914 -0.028 0.000 2.655 108 V HA 0.004 4.111 4.120 -0.021 0.000 0.300 108 V C 0.603 176.791 176.094 0.158 0.000 1.044 108 V CA 0.356 62.714 62.300 0.095 0.000 1.095 108 V CB 0.662 32.513 31.823 0.047 0.000 0.952 108 V HN 0.878 nan 8.190 nan 0.000 0.485 109 D N 1.852 122.363 120.400 0.185 0.000 3.070 109 D HA -0.186 4.441 4.640 -0.021 0.000 0.210 109 D C 1.645 178.047 176.300 0.170 0.000 1.103 109 D CA 1.427 55.532 54.000 0.175 0.000 0.980 109 D CB -1.247 39.664 40.800 0.184 0.000 1.100 109 D HN 0.861 nan 8.370 nan 0.000 0.423 110 S N -1.082 114.697 115.700 0.132 0.000 2.377 110 S HA 0.162 4.619 4.470 -0.021 0.000 0.223 110 S C 0.971 175.484 174.600 -0.145 0.000 1.030 110 S CA 0.309 58.543 58.200 0.057 0.000 0.970 110 S CB 0.555 63.716 63.200 -0.066 0.000 0.830 110 S HN 0.384 nan 8.310 nan 0.000 0.473 111 L N 0.431 121.519 121.223 -0.224 0.000 2.341 111 L HA 0.586 4.914 4.340 -0.021 0.000 0.254 111 L C -2.939 173.700 176.870 -0.385 0.000 1.040 111 L CA -2.910 51.566 54.840 -0.607 0.000 0.837 111 L CB 1.777 43.329 42.059 -0.845 0.000 1.425 111 L HN -0.126 nan 8.230 nan 0.000 0.414 112 P HA 0.122 nan 4.420 nan 0.000 0.269 112 P C 0.153 177.304 177.300 -0.248 0.000 1.209 112 P CA 0.002 62.947 63.100 -0.259 0.000 0.776 112 P CB 0.771 32.311 31.700 -0.267 0.000 0.876 113 S N 1.402 117.060 115.700 -0.070 0.000 2.420 113 S HA -0.183 4.275 4.470 -0.021 0.000 0.237 113 S C 1.689 176.093 174.600 -0.328 0.000 1.023 113 S CA 0.956 59.115 58.200 -0.069 0.000 0.991 113 S CB -0.807 62.400 63.200 0.012 0.000 0.792 113 S HN 0.449 nan 8.310 nan 0.000 0.488 114 L N 1.915 122.806 121.223 -0.554 0.000 2.081 114 L HA -0.132 4.196 4.340 -0.021 0.000 0.212 114 L C 1.687 178.254 176.870 -0.504 0.000 1.080 114 L CA 1.692 56.112 54.840 -0.700 0.000 0.754 114 L CB -0.534 40.883 42.059 -1.070 0.000 0.893 114 L HN 0.222 nan 8.230 nan 0.000 0.433 115 I N -1.396 118.829 120.570 -0.576 0.000 2.614 115 I HA -0.234 3.924 4.170 -0.021 0.000 0.258 115 I C 1.605 177.266 176.117 -0.760 0.000 1.189 115 I CA 1.212 62.117 61.300 -0.658 0.000 1.462 115 I CB -1.503 35.968 38.000 -0.882 0.000 1.092 115 I HN 0.322 nan 8.210 nan 0.000 0.442 116 Y N 0.505 120.488 120.300 -0.528 0.000 2.524 116 Y HA 0.179 4.715 4.550 -0.022 0.000 0.266 116 Y C 1.172 176.733 175.900 -0.566 0.000 1.180 116 Y CA -0.316 57.405 58.100 -0.632 0.000 1.244 116 Y CB -0.001 37.780 38.460 -1.132 0.000 1.125 116 Y HN -0.102 nan 8.280 nan 0.000 0.524 117 T N 0.980 115.196 114.554 -0.563 0.000 2.913 117 T HA -0.004 4.333 4.350 -0.021 0.000 0.297 117 T C -0.288 173.909 174.700 -0.838 0.000 1.029 117 T CA -0.339 61.301 62.100 -0.768 0.000 1.104 117 T CB 0.531 68.694 68.868 -1.175 0.000 0.964 117 T HN 0.104 nan 8.240 nan 0.000 0.532 118 D N 1.990 122.045 120.400 -0.575 0.000 2.441 118 D HA 0.166 4.793 4.640 -0.021 0.000 0.221 118 D C 0.352 176.414 176.300 -0.397 0.000 1.156 118 D CA -0.730 53.049 54.000 -0.367 0.000 0.896 118 D CB -0.154 40.536 40.800 -0.183 0.000 1.028 118 D HN 0.342 nan 8.370 nan 0.000 0.509 119 F N 2.154 121.994 119.950 -0.182 0.000 2.408 119 F HA -0.011 4.504 4.527 -0.021 0.000 0.300 119 F C 2.277 178.056 175.800 -0.035 0.000 1.090 119 F CA 0.683 58.576 58.000 -0.178 0.000 1.427 119 F CB -0.092 38.681 39.000 -0.378 0.000 1.070 119 F HN 0.322 nan 8.300 nan 0.000 0.549 120 K N 0.113 120.563 120.400 0.084 0.000 2.062 120 K HA -0.150 4.158 4.320 -0.021 0.000 0.205 120 K C 2.329 178.939 176.600 0.016 0.000 1.051 120 K CA 0.972 57.298 56.287 0.065 0.000 0.941 120 K CB -0.185 32.334 32.500 0.032 0.000 0.719 120 K HN 0.153 nan 8.250 nan 0.000 0.440 121 R N 1.225 121.710 120.500 -0.025 0.000 2.096 121 R HA -0.098 4.229 4.340 -0.021 0.000 0.235 121 R C 1.973 178.195 176.300 -0.130 0.000 1.127 121 R CA 1.107 57.191 56.100 -0.027 0.000 0.968 121 R CB -0.102 30.187 30.300 -0.019 0.000 0.861 121 R HN 0.154 nan 8.270 nan 0.000 0.440 122 L N 0.875 121.962 121.223 -0.227 0.000 2.209 122 L HA -0.056 4.271 4.340 -0.021 0.000 0.207 122 L C 2.587 179.114 176.870 -0.572 0.000 1.094 122 L CA 1.039 55.535 54.840 -0.573 0.000 0.790 122 L CB -0.487 41.361 42.059 -0.351 0.000 0.932 122 L HN 0.336 nan 8.230 nan 0.000 0.447 123 S N 0.664 116.270 115.700 -0.158 0.000 2.389 123 S HA -0.169 4.288 4.470 -0.021 0.000 0.231 123 S C -0.400 174.037 174.600 -0.271 0.000 1.052 123 S CA 1.303 59.376 58.200 -0.211 0.000 1.053 123 S CB -2.069 61.145 63.200 0.023 0.000 0.886 123 S HN 0.275 nan 8.310 nan 0.000 0.456 124 P HA -0.026 nan 4.420 nan 0.000 0.225 124 P C 0.547 177.854 177.300 0.012 0.000 1.148 124 P CA 0.921 63.981 63.100 -0.065 0.000 0.779 124 P CB -0.261 31.478 31.700 0.065 0.000 0.780 125 Y N -5.964 114.362 120.300 0.045 0.000 2.738 125 Y HA 0.539 5.077 4.550 -0.020 0.000 0.249 125 Y C -0.433 175.449 175.900 -0.029 0.000 1.153 125 Y CA -1.355 56.753 58.100 0.014 0.000 1.165 125 Y CB -0.436 38.037 38.460 0.022 0.000 1.235 125 Y HN -0.224 nan 8.280 nan 0.000 0.559 126 Y N 0.511 120.657 120.300 -0.257 0.000 2.588 126 Y HA 0.521 5.058 4.550 -0.022 0.000 0.343 126 Y C -0.712 174.901 175.900 -0.477 0.000 1.065 126 Y CA -1.604 56.353 58.100 -0.238 0.000 1.038 126 Y CB 1.721 40.070 38.460 -0.184 0.000 1.297 126 Y HN 0.016 nan 8.280 nan 0.000 0.467 127 D N 1.584 121.890 120.400 -0.155 0.000 2.198 127 D HA 0.405 5.032 4.640 -0.021 0.000 0.247 127 D C -1.246 174.987 176.300 -0.111 0.000 1.010 127 D CA -0.124 53.743 54.000 -0.223 0.000 0.880 127 D CB 1.477 42.244 40.800 -0.055 0.000 1.209 127 D HN 0.331 nan 8.370 nan 0.000 0.451 128 F N 1.658 121.627 119.950 0.032 0.000 2.434 128 F HA 0.429 4.943 4.527 -0.022 0.000 0.355 128 F C 0.155 175.930 175.800 -0.042 0.000 1.115 128 F CA -0.955 57.031 58.000 -0.023 0.000 1.010 128 F CB 1.041 39.991 39.000 -0.083 0.000 1.234 128 F HN -0.037 nan 8.300 nan 0.000 0.439 129 I N 1.901 122.553 120.570 0.137 0.000 2.404 129 I HA 0.287 4.445 4.170 -0.021 0.000 0.293 129 I C 0.247 176.356 176.117 -0.015 0.000 0.992 129 I CA -0.585 60.742 61.300 0.045 0.000 1.149 129 I CB 1.921 39.941 38.000 0.034 0.000 1.315 129 I HN 0.428 nan 8.210 nan 0.000 0.446 130 S N 3.664 119.344 115.700 -0.033 0.000 2.617 130 S HA 0.495 4.952 4.470 -0.021 0.000 0.269 130 S C 0.363 174.918 174.600 -0.074 0.000 1.292 130 S CA -0.362 57.795 58.200 -0.072 0.000 1.010 130 S CB 1.186 64.350 63.200 -0.060 0.000 0.944 130 S HN 0.455 nan 8.310 nan 0.000 0.536 131 V N 2.214 122.065 119.914 -0.106 0.000 3.392 131 V HA 0.498 4.605 4.120 -0.021 0.000 0.294 131 V C 0.720 176.770 176.094 -0.075 0.000 1.561 131 V CA 0.380 62.625 62.300 -0.091 0.000 1.056 131 V CB -0.337 31.407 31.823 -0.133 0.000 0.882 131 V HN 1.255 nan 8.190 nan 0.000 0.440 132 G N 0.850 109.603 108.800 -0.078 0.000 2.331 132 G HA2 0.045 3.993 3.960 -0.021 0.000 0.479 132 G HA3 0.045 3.993 3.960 -0.021 0.000 0.479 132 G C -0.936 173.934 174.900 -0.051 0.000 1.262 132 G CA -0.776 44.295 45.100 -0.048 0.000 1.029 132 G HN 0.202 nan 8.290 nan 0.000 0.487 133 R N 0.182 120.674 120.500 -0.012 0.000 2.575 133 R HA 0.755 5.083 4.340 -0.021 0.000 0.293 133 R C -0.206 176.126 176.300 0.052 0.000 0.983 133 R CA 0.076 56.182 56.100 0.010 0.000 0.887 133 R CB 2.009 32.312 30.300 0.004 0.000 1.184 133 R HN 1.166 nan 8.270 nan 0.000 0.445 134 T N -0.660 113.956 114.554 0.103 0.000 2.816 134 T HA 0.405 4.743 4.350 -0.021 0.000 0.299 134 T C -0.901 173.877 174.700 0.129 0.000 1.230 134 T CA -1.049 61.126 62.100 0.126 0.000 1.007 134 T CB 1.512 70.490 68.868 0.183 0.000 1.289 134 T HN 0.516 nan 8.240 nan 0.000 0.508 135 R N 0.896 121.448 120.500 0.088 0.000 2.265 135 R HA 0.630 4.957 4.340 -0.021 0.000 0.314 135 R C -1.015 175.299 176.300 0.024 0.000 1.053 135 R CA -0.614 55.520 56.100 0.057 0.000 0.931 135 R CB 0.207 30.529 30.300 0.037 0.000 1.024 135 R HN 0.579 nan 8.270 nan 0.000 0.457 136 I N 3.575 124.152 120.570 0.010 0.000 2.607 136 I HA 0.244 4.402 4.170 -0.021 0.000 0.290 136 I C 0.265 176.368 176.117 -0.023 0.000 1.129 136 I CA -0.454 60.806 61.300 -0.068 0.000 1.042 136 I CB 1.565 39.471 38.000 -0.158 0.000 1.242 136 I HN 0.927 nan 8.210 nan 0.000 0.421 137 A N 4.925 127.729 122.820 -0.026 0.000 2.832 137 A HA -0.249 4.059 4.320 -0.021 0.000 0.280 137 A C 0.817 178.460 177.584 0.099 0.000 1.464 137 A CA 1.541 53.604 52.037 0.044 0.000 0.804 137 A CB -1.948 17.091 19.000 0.066 0.000 1.020 137 A HN 1.131 nan 8.150 nan 0.000 0.563 138 D N -2.810 117.623 120.400 0.056 0.000 2.870 138 D HA -0.184 4.444 4.640 -0.021 0.000 0.228 138 D C 0.005 176.355 176.300 0.084 0.000 1.147 138 D CA 1.887 55.922 54.000 0.057 0.000 0.757 138 D CB -0.388 40.440 40.800 0.048 0.000 1.091 138 D HN 0.846 nan 8.370 nan 0.000 0.429 139 R N -0.114 120.440 120.500 0.091 0.000 2.725 139 R HA 0.563 4.890 4.340 -0.021 0.000 0.277 139 R C -0.674 175.669 176.300 0.071 0.000 0.987 139 R CA -1.182 54.979 56.100 0.102 0.000 0.901 139 R CB 1.035 31.428 30.300 0.155 0.000 1.207 139 R HN 0.149 nan 8.270 nan 0.000 0.463 140 L N 1.780 123.039 121.223 0.060 0.000 2.360 140 L HA 0.309 4.636 4.340 -0.021 0.000 0.276 140 L C -0.819 176.082 176.870 0.052 0.000 1.121 140 L CA 0.079 54.951 54.840 0.052 0.000 0.845 140 L CB 0.448 42.529 42.059 0.037 0.000 1.143 140 L HN 0.616 nan 8.230 nan 0.000 0.452 141 C N 3.450 122.794 119.300 0.075 0.000 2.614 141 C HA 0.575 5.023 4.460 -0.021 0.000 0.320 141 C C -0.076 174.936 174.990 0.036 0.000 1.200 141 C CA -0.813 58.251 59.018 0.075 0.000 1.700 141 C CB 1.482 29.327 27.740 0.174 0.000 2.275 141 C HN 0.779 nan 8.230 nan 0.000 0.492 142 E N 0.935 121.120 120.200 -0.025 0.000 2.200 142 E HA 0.525 4.862 4.350 -0.021 0.000 0.283 142 E C -1.053 175.443 176.600 -0.173 0.000 1.015 142 E CA -0.092 56.255 56.400 -0.088 0.000 0.819 142 E CB 0.812 30.447 29.700 -0.108 0.000 1.081 142 E HN 0.449 nan 8.360 nan 0.000 0.397 143 V N 6.480 126.245 119.914 -0.249 0.000 2.370 143 V HA 0.457 4.565 4.120 -0.021 0.000 0.283 143 V C 0.049 175.920 176.094 -0.372 0.000 1.023 143 V CA -0.542 61.466 62.300 -0.486 0.000 0.857 143 V CB 0.619 32.092 31.823 -0.584 0.000 0.985 143 V HN 0.601 nan 8.190 nan 0.000 0.443 144 I N 4.739 125.076 120.570 -0.388 0.000 2.582 144 I HA 0.572 4.730 4.170 -0.021 0.000 0.292 144 I C -0.105 175.892 176.117 -0.200 0.000 1.066 144 I CA -0.773 60.373 61.300 -0.257 0.000 1.053 144 I CB 2.438 40.283 38.000 -0.258 0.000 1.241 144 I HN 0.461 nan 8.210 nan 0.000 0.421 145 R N 3.856 124.305 120.500 -0.084 0.000 2.474 145 R HA 0.709 5.037 4.340 -0.021 0.000 0.295 145 R C -1.170 175.221 176.300 0.152 0.000 0.980 145 R CA -0.815 55.300 56.100 0.024 0.000 0.934 145 R CB 2.264 32.587 30.300 0.038 0.000 1.101 145 R HN 0.324 nan 8.270 nan 0.000 0.469 146 V N 3.785 123.857 119.914 0.264 0.000 2.349 146 V HA 0.285 4.392 4.120 -0.021 0.000 0.284 146 V C -0.594 175.814 176.094 0.523 0.000 1.014 146 V CA -0.695 61.870 62.300 0.443 0.000 0.826 146 V CB 1.586 33.651 31.823 0.402 0.000 1.009 146 V HN 0.449 nan 8.190 nan 0.000 0.431 147 V N 3.578 123.769 119.914 0.462 0.000 2.487 147 V HA 0.701 4.808 4.120 -0.021 0.000 0.298 147 V C 0.577 176.751 176.094 0.133 0.000 1.028 147 V CA -0.866 61.626 62.300 0.320 0.000 0.860 147 V CB 1.889 33.810 31.823 0.164 0.000 0.991 147 V HN 0.890 nan 8.190 nan 0.000 0.427 148 A N 4.260 126.985 122.820 -0.157 0.000 2.491 148 A HA 0.269 4.576 4.320 -0.021 0.000 0.261 148 A C 1.396 178.822 177.584 -0.264 0.000 1.101 148 A CA -0.022 51.578 52.037 -0.729 0.000 0.772 148 A CB -0.166 18.507 19.000 -0.545 0.000 1.043 148 A HN 0.922 nan 8.150 nan 0.000 0.501 149 R N 1.103 121.470 120.500 -0.222 0.000 2.139 149 R HA -0.179 4.148 4.340 -0.021 0.000 0.243 149 R C 0.729 177.006 176.300 -0.038 0.000 1.145 149 R CA 1.865 57.913 56.100 -0.085 0.000 0.976 149 R CB -0.016 30.250 30.300 -0.057 0.000 0.866 149 R HN 0.974 nan 8.270 nan 0.000 0.449 150 D N -1.189 119.192 120.400 -0.030 0.000 2.324 150 D HA 0.023 4.650 4.640 -0.021 0.000 0.235 150 D C 0.887 177.205 176.300 0.031 0.000 1.095 150 D CA 0.692 54.705 54.000 0.021 0.000 0.871 150 D CB -0.169 40.662 40.800 0.051 0.000 0.906 150 D HN 0.257 nan 8.370 nan 0.000 0.522 151 G N 0.654 109.456 108.800 0.003 0.000 2.258 151 G HA2 -0.360 3.587 3.960 -0.021 0.000 0.274 151 G HA3 -0.360 3.587 3.960 -0.021 0.000 0.274 151 G C 0.974 175.884 174.900 0.016 0.000 1.021 151 G CA 1.201 46.308 45.100 0.011 0.000 0.798 151 G HN 0.611 nan 8.290 nan 0.000 0.507 152 T N -3.742 110.827 114.554 0.024 0.000 3.044 152 T HA 0.478 4.816 4.350 -0.021 0.000 0.250 152 T C 1.155 175.818 174.700 -0.061 0.000 1.081 152 T CA 0.594 62.711 62.100 0.029 0.000 1.040 152 T CB 0.657 69.600 68.868 0.125 0.000 0.962 152 T HN 0.470 nan 8.240 nan 0.000 0.506 153 R N -0.570 119.892 120.500 -0.064 0.000 2.923 153 R HA 0.631 4.958 4.340 -0.021 0.000 0.252 153 R C -0.871 175.354 176.300 -0.126 0.000 1.130 153 R CA -0.957 55.031 56.100 -0.187 0.000 1.043 153 R CB 0.586 30.836 30.300 -0.084 0.000 1.205 153 R HN 0.269 nan 8.270 nan 0.000 0.495 154 Y N -0.096 120.026 120.300 -0.296 0.000 2.357 154 Y HA 0.164 4.699 4.550 -0.025 0.000 0.340 154 Y C 1.007 176.930 175.900 0.040 0.000 1.260 154 Y CA -0.034 57.955 58.100 -0.185 0.000 1.425 154 Y CB 1.086 39.355 38.460 -0.317 0.000 1.326 154 Y HN 0.572 nan 8.280 nan 0.000 0.580 155 S N 0.797 116.645 115.700 0.245 0.000 2.648 155 S HA 0.601 5.059 4.470 -0.021 0.000 0.305 155 S C -1.566 173.129 174.600 0.158 0.000 1.094 155 S CA -0.744 57.629 58.200 0.288 0.000 0.983 155 S CB 1.423 64.760 63.200 0.230 0.000 1.101 155 S HN 0.483 nan 8.310 nan 0.000 0.514 156 Y N -0.226 120.252 120.300 0.298 0.000 2.549 156 Y HA 0.705 5.244 4.550 -0.019 0.000 0.339 156 Y C -0.195 175.772 175.900 0.112 0.000 1.053 156 Y CA -1.091 57.132 58.100 0.206 0.000 1.105 156 Y CB 1.820 40.385 38.460 0.175 0.000 1.258 156 Y HN 0.628 nan 8.280 nan 0.000 0.478 157 I N 2.672 123.416 120.570 0.289 0.000 2.534 157 I HA 0.455 4.613 4.170 -0.021 0.000 0.288 157 I C -1.386 174.745 176.117 0.023 0.000 1.077 157 I CA -0.922 60.387 61.300 0.014 0.000 1.051 157 I CB 1.984 39.946 38.000 -0.065 0.000 1.234 157 I HN 0.247 nan 8.210 nan 0.000 0.425 158 V N 6.391 126.191 119.914 -0.191 0.000 2.735 158 V HA 0.553 4.660 4.120 -0.021 0.000 0.310 158 V C -1.559 174.417 176.094 -0.197 0.000 1.061 158 V CA -0.266 62.011 62.300 -0.038 0.000 0.913 158 V CB 2.694 34.457 31.823 -0.100 0.000 1.005 158 V HN 0.669 nan 8.190 nan 0.000 0.428 159 W N 7.891 129.165 121.300 -0.043 0.000 2.362 159 W HA 0.550 5.196 4.660 -0.022 0.000 0.316 159 W C -0.311 176.149 176.519 -0.097 0.000 1.024 159 W CA -0.601 56.709 57.345 -0.059 0.000 1.270 159 W CB 1.748 31.185 29.460 -0.040 0.000 1.273 159 W HN 0.614 nan 8.180 nan 0.000 0.424 160 M N 0.545 120.167 119.600 0.037 0.000 2.528 160 M HA 0.440 4.907 4.480 -0.021 0.000 0.321 160 M C -0.528 175.742 176.300 -0.050 0.000 1.153 160 M CA -0.784 54.485 55.300 -0.053 0.000 0.951 160 M CB 1.967 34.488 32.600 -0.132 0.000 1.705 160 M HN 0.102 nan 8.290 nan 0.000 0.451 161 D N 2.137 122.482 120.400 -0.091 0.000 2.382 161 D HA 0.077 4.705 4.640 -0.021 0.000 0.259 161 D C 1.293 177.566 176.300 -0.045 0.000 1.224 161 D CA 0.427 54.392 54.000 -0.059 0.000 0.894 161 D CB 1.322 42.066 40.800 -0.094 0.000 1.127 161 D HN 0.814 nan 8.370 nan 0.000 0.487 162 T N 0.901 115.443 114.554 -0.020 0.000 2.849 162 T HA -0.233 4.105 4.350 -0.021 0.000 0.270 162 T C 1.460 176.151 174.700 -0.016 0.000 1.066 162 T CA 1.409 63.495 62.100 -0.025 0.000 1.130 162 T CB -0.143 68.718 68.868 -0.012 0.000 0.864 162 T HN 0.596 nan 8.240 nan 0.000 0.481 163 E N 1.363 121.567 120.200 0.007 0.000 2.011 163 E HA -0.104 4.233 4.350 -0.021 0.000 0.191 163 E C 2.497 179.102 176.600 0.009 0.000 0.980 163 E CA 1.187 57.598 56.400 0.018 0.000 0.814 163 E CB -0.071 29.658 29.700 0.049 0.000 0.775 163 E HN 0.685 nan 8.360 nan 0.000 0.454 164 S N -0.493 115.219 115.700 0.020 0.000 2.436 164 S HA 0.006 4.464 4.470 -0.021 0.000 0.228 164 S C 0.815 175.371 174.600 -0.073 0.000 1.014 164 S CA 0.688 58.885 58.200 -0.005 0.000 0.950 164 S CB 0.193 63.416 63.200 0.039 0.000 0.784 164 S HN 0.222 nan 8.310 nan 0.000 0.504 165 K N -0.278 120.065 120.400 -0.094 0.000 3.548 165 K HA -0.090 4.218 4.320 -0.021 0.000 0.296 165 K C -0.278 176.207 176.600 -0.191 0.000 1.324 165 K CA 0.586 56.794 56.287 -0.132 0.000 0.976 165 K CB -2.559 29.869 32.500 -0.121 0.000 1.294 165 K HN 0.513 nan 8.250 nan 0.000 0.464 166 L N 3.208 124.290 121.223 -0.235 0.000 2.439 166 L HA 0.178 4.506 4.340 -0.021 0.000 0.269 166 L C -1.475 175.227 176.870 -0.281 0.000 1.179 166 L CA -1.599 53.041 54.840 -0.334 0.000 0.828 166 L CB 0.194 41.980 42.059 -0.455 0.000 1.106 166 L HN -0.131 nan 8.230 nan 0.000 0.467 167 P HA 0.031 nan 4.420 nan 0.000 0.271 167 P C -0.174 177.099 177.300 -0.044 0.000 1.220 167 P CA -0.212 62.826 63.100 -0.103 0.000 0.768 167 P CB 1.263 32.889 31.700 -0.123 0.000 0.848 168 M N 2.049 121.630 119.600 -0.031 0.000 2.421 168 M HA 0.182 4.649 4.480 -0.021 0.000 0.258 168 M C 0.932 177.162 176.300 -0.116 0.000 1.122 168 M CA 0.586 55.806 55.300 -0.134 0.000 1.078 168 M CB -0.080 32.437 32.600 -0.138 0.000 1.380 168 M HN 0.475 nan 8.290 nan 0.000 0.499 169 R N -0.039 120.520 120.500 0.098 0.000 2.644 169 R HA 0.538 4.865 4.340 -0.021 0.000 0.257 169 R C -2.236 174.333 176.300 0.449 0.000 1.082 169 R CA -0.274 55.875 56.100 0.083 0.000 0.927 169 R CB 1.912 31.995 30.300 -0.363 0.000 1.258 169 R HN -0.098 nan 8.270 nan 0.000 0.459 170 V N 3.050 123.239 119.914 0.459 0.000 2.668 170 V HA 0.393 4.500 4.120 -0.021 0.000 0.304 170 V C -1.357 174.999 176.094 0.437 0.000 1.071 170 V CA -0.871 61.712 62.300 0.472 0.000 0.894 170 V CB 2.151 34.145 31.823 0.284 0.000 1.008 170 V HN 0.739 nan 8.190 nan 0.000 0.425 171 D N 3.331 124.028 120.400 0.495 0.000 2.375 171 D HA 0.598 5.225 4.640 -0.021 0.000 0.247 171 D C -0.751 175.712 176.300 0.271 0.000 1.061 171 D CA -0.310 53.898 54.000 0.346 0.000 0.834 171 D CB 2.426 43.433 40.800 0.345 0.000 1.247 171 D HN 0.379 nan 8.370 nan 0.000 0.489 172 L N 2.989 124.276 121.223 0.108 0.000 2.272 172 L HA 0.467 4.794 4.340 -0.021 0.000 0.289 172 L C -1.418 175.386 176.870 -0.110 0.000 1.032 172 L CA -0.281 54.470 54.840 -0.148 0.000 0.810 172 L CB 0.518 42.469 42.059 -0.179 0.000 1.205 172 L HN 0.301 nan 8.230 nan 0.000 0.422 173 L N 3.944 125.109 121.223 -0.097 0.000 2.334 173 L HA 0.529 4.856 4.340 -0.021 0.000 0.276 173 L C -0.476 176.343 176.870 -0.086 0.000 1.014 173 L CA -1.150 53.656 54.840 -0.056 0.000 0.815 173 L CB 1.738 43.819 42.059 0.037 0.000 1.268 173 L HN 0.617 nan 8.230 nan 0.000 0.428 174 D N 0.991 121.333 120.400 -0.097 0.000 2.383 174 D HA 0.107 4.735 4.640 -0.021 0.000 0.248 174 D C 0.720 177.101 176.300 0.136 0.000 1.170 174 D CA -0.556 53.460 54.000 0.027 0.000 0.977 174 D CB 0.750 41.553 40.800 0.005 0.000 1.120 174 D HN 0.355 nan 8.370 nan 0.000 0.481 175 R N -0.330 120.286 120.500 0.195 0.000 2.355 175 R HA -0.080 4.248 4.340 -0.021 0.000 0.219 175 R C 0.474 176.816 176.300 0.068 0.000 1.107 175 R CA 1.288 57.453 56.100 0.109 0.000 1.021 175 R CB -0.324 30.019 30.300 0.072 0.000 0.852 175 R HN 0.628 nan 8.270 nan 0.000 0.475 176 D N -1.569 118.867 120.400 0.061 0.000 2.402 176 D HA 0.074 4.702 4.640 -0.021 0.000 0.216 176 D C 0.994 177.317 176.300 0.039 0.000 1.128 176 D CA 0.604 54.629 54.000 0.042 0.000 0.833 176 D CB 0.754 41.573 40.800 0.033 0.000 0.971 176 D HN 0.215 nan 8.370 nan 0.000 0.503 177 G N 0.995 109.822 108.800 0.045 0.000 2.241 177 G HA2 -0.278 3.670 3.960 -0.021 0.000 0.244 177 G HA3 -0.278 3.670 3.960 -0.021 0.000 0.244 177 G C 0.122 175.044 174.900 0.036 0.000 0.998 177 G CA -0.060 45.066 45.100 0.044 0.000 0.621 177 G HN 0.431 nan 8.290 nan 0.000 0.519 178 E N 1.086 121.300 120.200 0.023 0.000 2.390 178 E HA 0.412 4.750 4.350 -0.021 0.000 0.261 178 E C 0.017 176.616 176.600 -0.002 0.000 1.076 178 E CA 0.382 56.790 56.400 0.013 0.000 0.905 178 E CB 0.457 30.160 29.700 0.005 0.000 0.984 178 E HN 0.166 nan 8.360 nan 0.000 0.427 179 T N 2.884 117.441 114.554 0.006 0.000 2.780 179 T HA 0.152 4.489 4.350 -0.021 0.000 0.294 179 T C 1.196 175.879 174.700 -0.029 0.000 0.949 179 T CA -0.248 61.854 62.100 0.003 0.000 1.074 179 T CB 0.461 69.350 68.868 0.034 0.000 0.910 179 T HN 0.337 nan 8.240 nan 0.000 0.501 180 L N 1.729 122.906 121.223 -0.076 0.000 2.168 180 L HA 0.341 4.669 4.340 -0.021 0.000 0.203 180 L C 1.125 177.979 176.870 -0.027 0.000 1.078 180 L CA 0.730 55.509 54.840 -0.103 0.000 0.780 180 L CB 0.211 42.115 42.059 -0.259 0.000 0.939 180 L HN 0.608 nan 8.230 nan 0.000 0.451 181 E N -0.628 119.577 120.200 0.010 0.000 2.372 181 E HA 0.308 4.645 4.350 -0.021 0.000 0.279 181 E C -1.444 175.229 176.600 0.121 0.000 0.946 181 E CA -0.530 55.915 56.400 0.076 0.000 0.769 181 E CB 2.039 31.801 29.700 0.104 0.000 1.230 181 E HN -0.063 nan 8.360 nan 0.000 0.442 182 Q N 3.283 123.168 119.800 0.142 0.000 2.305 182 Q HA 0.384 4.712 4.340 -0.021 0.000 0.271 182 Q C -1.907 174.221 176.000 0.213 0.000 1.046 182 Q CA -0.791 55.107 55.803 0.157 0.000 0.798 182 Q CB 1.397 30.181 28.738 0.077 0.000 1.286 182 Q HN 0.513 nan 8.270 nan 0.000 0.435 183 F N 3.807 123.797 119.950 0.068 0.000 2.427 183 F HA 0.594 5.108 4.527 -0.021 0.000 0.346 183 F C -1.127 174.673 175.800 0.000 0.000 1.120 183 F CA -0.399 57.625 58.000 0.041 0.000 1.033 183 F CB 0.949 39.921 39.000 -0.046 0.000 1.126 183 F HN 0.465 nan 8.300 nan 0.000 0.462 184 R N 5.665 125.832 120.500 -0.555 0.000 2.500 184 R HA 0.420 4.748 4.340 -0.021 0.000 0.299 184 R C -1.512 174.512 176.300 -0.461 0.000 1.038 184 R CA -0.953 54.856 56.100 -0.484 0.000 0.903 184 R CB 2.035 32.193 30.300 -0.237 0.000 1.177 184 R HN 0.490 nan 8.270 nan 0.000 0.455 185 V N 5.002 124.605 119.914 -0.518 0.000 2.655 185 V HA 0.011 4.119 4.120 -0.021 0.000 0.300 185 V C 1.126 177.171 176.094 -0.082 0.000 1.044 185 V CA 0.422 62.577 62.300 -0.241 0.000 1.095 185 V CB 0.868 32.547 31.823 -0.238 0.000 0.952 185 V HN 0.719 nan 8.190 nan 0.000 0.485 186 I N 3.014 123.599 120.570 0.025 0.000 4.032 186 I HA 0.430 4.588 4.170 -0.021 0.000 0.313 186 I C 0.753 176.927 176.117 0.096 0.000 1.272 186 I CA 0.651 61.972 61.300 0.035 0.000 1.307 186 I CB -0.016 37.996 38.000 0.019 0.000 1.155 186 I HN 0.681 nan 8.210 nan 0.000 0.431 187 A N 1.304 124.226 122.820 0.171 0.000 2.577 187 A HA 0.667 4.974 4.320 -0.021 0.000 0.297 187 A C -1.328 176.459 177.584 0.339 0.000 1.060 187 A CA -0.423 51.734 52.037 0.201 0.000 0.697 187 A CB 1.102 20.159 19.000 0.095 0.000 1.281 187 A HN 0.171 nan 8.150 nan 0.000 0.402 188 F N 0.451 120.440 119.950 0.065 0.000 2.741 188 F HA 0.843 5.358 4.527 -0.020 0.000 0.313 188 F C -1.073 174.777 175.800 0.083 0.000 1.153 188 F CA -0.644 57.416 58.000 0.100 0.000 0.931 188 F CB 1.560 40.628 39.000 0.112 0.000 1.335 188 F HN 0.797 nan 8.300 nan 0.000 0.460 189 N N 0.410 119.104 118.700 -0.011 0.000 2.504 189 N HA 0.529 5.257 4.740 -0.021 0.000 0.268 189 N C -2.449 173.140 175.510 0.131 0.000 1.184 189 N CA -0.727 52.245 53.050 -0.131 0.000 0.875 189 N CB 2.566 41.001 38.487 -0.087 0.000 1.630 189 N HN 0.596 nan 8.380 nan 0.000 0.486 190 V N 1.250 121.222 119.914 0.098 0.000 2.513 190 V HA 0.484 4.592 4.120 -0.021 0.000 0.299 190 V C -0.686 175.468 176.094 0.100 0.000 1.035 190 V CA -0.691 61.718 62.300 0.181 0.000 0.889 190 V CB 1.355 33.285 31.823 0.178 0.000 0.988 190 V HN 0.727 nan 8.190 nan 0.000 0.440 191 N N 2.452 121.217 118.700 0.108 0.000 2.296 191 N HA 0.424 5.152 4.740 -0.021 0.000 0.294 191 N C 0.387 175.932 175.510 0.058 0.000 1.033 191 N CA -0.766 52.320 53.050 0.060 0.000 0.839 191 N CB 2.025 40.537 38.487 0.041 0.000 1.395 191 N HN 0.583 nan 8.380 nan 0.000 0.479 192 Q N 0.232 120.055 119.800 0.039 0.000 2.077 192 Q HA -0.149 4.178 4.340 -0.021 0.000 0.206 192 Q C -0.232 175.785 176.000 0.029 0.000 0.989 192 Q CA 1.505 57.328 55.803 0.034 0.000 0.853 192 Q CB 0.009 28.760 28.738 0.022 0.000 0.907 192 Q HN 0.738 nan 8.270 nan 0.000 0.418 193 D N -1.114 119.297 120.400 0.018 0.000 2.527 193 D HA 0.189 4.816 4.640 -0.021 0.000 0.233 193 D C -0.507 175.792 176.300 -0.001 0.000 1.063 193 D CA -0.769 53.236 54.000 0.008 0.000 0.880 193 D CB 1.210 42.011 40.800 0.002 0.000 1.457 193 D HN 0.124 nan 8.370 nan 0.000 0.475 194 I N 1.229 121.790 120.570 -0.014 0.000 2.815 194 I HA -0.006 4.151 4.170 -0.021 0.000 0.291 194 I C 0.727 176.825 176.117 -0.032 0.000 1.209 194 I CA 0.072 61.353 61.300 -0.032 0.000 1.431 194 I CB 0.564 38.533 38.000 -0.050 0.000 1.351 194 I HN 0.569 nan 8.210 nan 0.000 0.585 195 S N 4.378 120.055 115.700 -0.039 0.000 2.632 195 S HA 0.112 4.569 4.470 -0.021 0.000 0.267 195 S C 1.139 175.714 174.600 -0.041 0.000 1.193 195 S CA 0.083 58.262 58.200 -0.035 0.000 1.003 195 S CB 1.280 64.459 63.200 -0.035 0.000 1.073 195 S HN 0.817 nan 8.310 nan 0.000 0.553 196 S N 0.410 116.088 115.700 -0.037 0.000 2.335 196 S HA -0.095 4.363 4.470 -0.021 0.000 0.217 196 S C 2.008 176.580 174.600 -0.047 0.000 1.032 196 S CA 1.435 59.612 58.200 -0.038 0.000 0.985 196 S CB -1.387 61.794 63.200 -0.032 0.000 0.896 196 S HN 0.720 nan 8.310 nan 0.000 0.445 197 S N 1.752 117.422 115.700 -0.051 0.000 2.392 197 S HA -0.108 4.349 4.470 -0.021 0.000 0.232 197 S C 1.930 176.486 174.600 -0.073 0.000 1.041 197 S CA 1.689 59.853 58.200 -0.061 0.000 1.026 197 S CB -0.415 62.749 63.200 -0.060 0.000 0.845 197 S HN 0.471 nan 8.310 nan 0.000 0.465 198 M N 0.771 120.323 119.600 -0.079 0.000 2.334 198 M HA 0.075 4.542 4.480 -0.021 0.000 0.266 198 M C 2.216 178.468 176.300 -0.080 0.000 1.082 198 M CA 1.035 56.278 55.300 -0.096 0.000 1.141 198 M CB -1.188 31.340 32.600 -0.120 0.000 1.380 198 M HN 0.337 nan 8.290 nan 0.000 0.440 199 Q N -0.421 119.340 119.800 -0.065 0.000 2.119 199 Q HA -0.114 4.213 4.340 -0.021 0.000 0.201 199 Q C 1.847 177.818 176.000 -0.048 0.000 0.972 199 Q CA 1.820 57.591 55.803 -0.052 0.000 0.847 199 Q CB 0.082 28.795 28.738 -0.042 0.000 0.903 199 Q HN 0.464 nan 8.270 nan 0.000 0.433 200 T N 1.090 115.614 114.554 -0.051 0.000 2.737 200 T HA -0.134 4.203 4.350 -0.021 0.000 0.265 200 T C 1.650 176.319 174.700 -0.052 0.000 1.038 200 T CA 0.982 63.053 62.100 -0.048 0.000 1.144 200 T CB -0.257 68.580 68.868 -0.052 0.000 0.866 200 T HN 0.189 nan 8.240 nan 0.000 0.434 201 L N 1.942 123.126 121.223 -0.064 0.000 2.042 201 L HA 0.019 4.346 4.340 -0.021 0.000 0.210 201 L C 2.541 179.382 176.870 -0.048 0.000 1.076 201 L CA 1.960 56.761 54.840 -0.065 0.000 0.749 201 L CB -1.167 40.844 42.059 -0.080 0.000 0.893 201 L HN 0.218 nan 8.230 nan 0.000 0.432 202 A N -0.672 122.118 122.820 -0.050 0.000 1.978 202 A HA -0.211 4.096 4.320 -0.021 0.000 0.220 202 A C 2.180 179.748 177.584 -0.027 0.000 1.170 202 A CA 1.957 53.970 52.037 -0.040 0.000 0.636 202 A CB -0.489 18.485 19.000 -0.044 0.000 0.810 202 A HN 0.592 nan 8.150 nan 0.000 0.448 203 K N -0.379 120.005 120.400 -0.027 0.000 2.387 203 K HA 0.385 4.693 4.320 -0.021 0.000 0.198 203 K C 0.467 177.058 176.600 -0.014 0.000 1.022 203 K CA 0.193 56.468 56.287 -0.019 0.000 1.128 203 K CB 0.217 32.705 32.500 -0.020 0.000 0.853 203 K HN 0.425 nan 8.250 nan 0.000 0.523 204 A N 2.069 124.879 122.820 -0.017 0.000 2.445 204 A HA 0.023 4.331 4.320 -0.021 0.000 0.242 204 A C 0.094 177.685 177.584 0.013 0.000 1.075 204 A CA -0.200 51.831 52.037 -0.010 0.000 0.777 204 A CB 0.091 19.079 19.000 -0.020 0.000 1.013 204 A HN 0.186 nan 8.150 nan 0.000 0.493 205 N N 2.423 121.136 118.700 0.022 0.000 2.521 205 N HA 0.271 4.998 4.740 -0.021 0.000 0.236 205 N C -0.838 174.715 175.510 0.071 0.000 1.067 205 N CA 0.104 53.176 53.050 0.037 0.000 0.939 205 N CB -0.266 38.240 38.487 0.032 0.000 1.201 205 N HN 0.567 nan 8.380 nan 0.000 0.511 206 L N 3.812 125.081 121.223 0.078 0.000 2.379 206 L HA 0.479 4.807 4.340 -0.021 0.000 0.269 206 L C -1.446 175.473 176.870 0.082 0.000 1.084 206 L CA -1.751 53.163 54.840 0.123 0.000 0.802 206 L CB 0.928 43.051 42.059 0.107 0.000 1.175 206 L HN 0.350 nan 8.230 nan 0.000 0.448 207 P HA 0.038 nan 4.420 nan 0.000 0.265 207 P C -2.539 174.771 177.300 0.016 0.000 1.187 207 P CA -0.812 62.297 63.100 0.015 0.000 0.766 207 P CB -0.451 31.198 31.700 -0.085 0.000 0.820 208 P HA 0.008 nan 4.420 nan 0.000 0.266 208 P C 0.031 177.355 177.300 0.040 0.000 1.195 208 P CA -0.186 62.933 63.100 0.031 0.000 0.768 208 P CB 0.503 32.222 31.700 0.031 0.000 0.838 209 L N 3.592 124.836 121.223 0.035 0.000 2.453 209 L HA 0.089 4.416 4.340 -0.021 0.000 0.272 209 L C -0.257 176.643 176.870 0.050 0.000 1.182 209 L CA 0.064 54.930 54.840 0.044 0.000 0.858 209 L CB -0.162 41.914 42.059 0.029 0.000 1.120 209 L HN 0.188 nan 8.230 nan 0.000 0.474 210 L N 4.190 125.456 121.223 0.071 0.000 2.325 210 L HA 0.398 4.726 4.340 -0.021 0.000 0.279 210 L C 0.224 177.112 176.870 0.030 0.000 1.054 210 L CA 0.413 55.284 54.840 0.051 0.000 0.804 210 L CB 1.544 43.641 42.059 0.063 0.000 1.200 210 L HN 0.694 nan 8.230 nan 0.000 0.436 211 S N 2.670 118.377 115.700 0.011 0.000 2.489 211 S HA 0.709 5.167 4.470 -0.021 0.000 0.277 211 S C -0.735 173.861 174.600 -0.005 0.000 1.230 211 S CA -0.495 57.707 58.200 0.004 0.000 1.053 211 S CB 0.238 63.437 63.200 -0.001 0.000 0.955 211 S HN 0.341 nan 8.310 nan 0.000 0.488 212 V N 6.642 126.554 119.914 -0.004 0.000 2.668 212 V HA 0.391 4.499 4.120 -0.021 0.000 0.304 212 V C -2.431 173.658 176.094 -0.009 0.000 1.071 212 V CA -1.833 60.461 62.300 -0.011 0.000 0.894 212 V CB 1.349 33.165 31.823 -0.012 0.000 1.008 212 V HN 0.765 nan 8.190 nan 0.000 0.425 213 P HA 0.164 nan 4.420 nan 0.000 0.260 213 P C -0.899 176.395 177.300 -0.012 0.000 1.172 213 P CA 0.393 63.487 63.100 -0.010 0.000 0.760 213 P CB 0.363 32.058 31.700 -0.008 0.000 0.773 214 V N 2.600 122.505 119.914 -0.015 0.000 2.668 214 V HA 0.652 4.759 4.120 -0.021 0.000 0.304 214 V C 0.578 176.657 176.094 -0.025 0.000 1.071 214 V CA 0.180 62.469 62.300 -0.019 0.000 0.894 214 V CB 1.652 33.465 31.823 -0.016 0.000 1.008 214 V HN 0.808 nan 8.190 nan 0.000 0.425 215 G N 3.708 112.488 108.800 -0.033 0.000 2.181 215 G HA2 -0.120 3.827 3.960 -0.021 0.000 0.152 215 G HA3 -0.120 3.827 3.960 -0.021 0.000 0.152 215 G C -0.300 174.569 174.900 -0.051 0.000 1.026 215 G CA -0.276 44.799 45.100 -0.041 0.000 0.699 215 G HN 0.665 nan 8.290 nan 0.000 0.497 216 E N 0.336 120.503 120.200 -0.055 0.000 2.301 216 E HA 0.534 4.871 4.350 -0.021 0.000 0.275 216 E C 0.088 176.625 176.600 -0.106 0.000 1.030 216 E CA -0.455 55.901 56.400 -0.072 0.000 0.852 216 E CB 0.940 30.606 29.700 -0.056 0.000 1.060 216 E HN 0.032 nan 8.360 nan 0.000 0.401 217 K N 1.489 121.807 120.400 -0.136 0.000 3.202 217 K HA 0.271 4.579 4.320 -0.021 0.000 0.206 217 K C -0.492 175.952 176.600 -0.260 0.000 1.142 217 K CA -0.411 55.770 56.287 -0.176 0.000 0.979 217 K CB 1.072 33.489 32.500 -0.139 0.000 0.863 217 K HN 0.548 nan 8.250 nan 0.000 0.479 218 A N 1.464 124.084 122.820 -0.335 0.000 2.583 218 A HA 0.002 4.309 4.320 -0.021 0.000 0.231 218 A C -0.043 177.075 177.584 -0.777 0.000 1.065 218 A CA 0.561 52.277 52.037 -0.534 0.000 0.760 218 A CB 0.137 18.753 19.000 -0.638 0.000 1.001 218 A HN 0.307 nan 8.150 nan 0.000 0.509 219 K N 0.921 120.915 120.400 -0.676 0.000 2.240 219 K HA 0.558 4.866 4.320 -0.021 0.000 0.271 219 K C -1.480 174.792 176.600 -0.547 0.000 1.018 219 K CA -0.013 55.956 56.287 -0.531 0.000 0.874 219 K CB 1.020 33.367 32.500 -0.256 0.000 1.098 219 K HN 0.481 nan 8.250 nan 0.000 0.458 220 F N -0.184 119.621 119.950 -0.241 0.000 2.579 220 F HA 0.189 4.707 4.527 -0.014 0.000 0.324 220 F C 1.585 177.228 175.800 -0.263 0.000 1.058 220 F CA -1.266 56.555 58.000 -0.298 0.000 0.944 220 F CB 1.721 40.303 39.000 -0.698 0.000 1.245 220 F HN 0.539 nan 8.300 nan 0.000 0.477 221 S N 0.431 116.202 115.700 0.118 0.000 2.470 221 S HA -0.003 4.455 4.470 -0.021 0.000 0.225 221 S C 0.146 174.823 174.600 0.129 0.000 1.006 221 S CA -0.225 58.053 58.200 0.130 0.000 0.934 221 S CB -0.441 62.896 63.200 0.228 0.000 0.778 221 S HN 0.570 nan 8.310 nan 0.000 0.517 222 W N 1.384 122.729 121.300 0.076 0.000 2.376 222 W HA 0.704 5.362 4.660 -0.002 0.000 0.322 222 W C -0.730 175.748 176.519 -0.068 0.000 1.160 222 W CA -0.705 56.556 57.345 -0.141 0.000 1.218 222 W CB 0.488 29.667 29.460 -0.469 0.000 1.205 222 W HN 0.037 nan 8.180 nan 0.000 0.559 223 T N 3.700 118.327 114.554 0.121 0.000 2.971 223 T HA 0.371 4.708 4.350 -0.021 0.000 0.304 223 T C -2.783 172.003 174.700 0.143 0.000 1.038 223 T CA -1.789 60.362 62.100 0.085 0.000 1.007 223 T CB 1.702 70.575 68.868 0.008 0.000 1.055 223 T HN 0.107 nan 8.240 nan 0.000 0.451 224 P HA 0.149 nan 4.420 nan 0.000 0.268 224 P C 1.007 178.351 177.300 0.072 0.000 1.282 224 P CA -0.064 63.106 63.100 0.116 0.000 0.880 224 P CB 0.341 32.078 31.700 0.061 0.000 0.971 225 T N -0.648 113.959 114.554 0.089 0.000 3.113 225 T HA -0.019 4.318 4.350 -0.021 0.000 0.263 225 T C -0.037 174.755 174.700 0.153 0.000 1.143 225 T CA -0.008 62.150 62.100 0.096 0.000 1.090 225 T CB -0.461 68.463 68.868 0.093 0.000 0.922 225 T HN 0.372 nan 8.240 nan 0.000 0.521 226 W N 0.408 121.684 121.300 -0.040 0.000 3.042 226 W HA 0.634 5.278 4.660 -0.027 0.000 0.337 226 W C -2.386 174.080 176.519 -0.089 0.000 1.086 226 W CA -1.236 56.078 57.345 -0.052 0.000 1.236 226 W CB 1.234 30.660 29.460 -0.056 0.000 1.381 226 W HN 0.020 nan 8.180 nan 0.000 0.472 227 L N 7.479 128.069 121.223 -1.055 0.000 2.466 227 L HA 0.569 4.897 4.340 -0.021 0.000 0.258 227 L C -1.976 174.097 176.870 -1.330 0.000 0.973 227 L CA -2.149 52.075 54.840 -1.026 0.000 0.826 227 L CB 2.665 44.428 42.059 -0.493 0.000 1.372 227 L HN 0.232 nan 8.230 nan 0.000 0.409 228 P HA 0.044 nan 4.420 nan 0.000 0.269 228 P C -1.082 176.103 177.300 -0.191 0.000 1.215 228 P CA -0.433 62.364 63.100 -0.504 0.000 0.780 228 P CB 0.479 32.126 31.700 -0.088 0.000 0.898 229 Q N 0.657 120.352 119.800 -0.175 0.000 2.333 229 Q HA 0.124 4.451 4.340 -0.021 0.000 0.299 229 Q C 1.609 177.386 176.000 -0.372 0.000 1.067 229 Q CA 1.789 57.484 55.803 -0.181 0.000 0.943 229 Q CB -0.330 28.361 28.738 -0.078 0.000 1.233 229 Q HN 0.940 nan 8.270 nan 0.000 0.401 230 G N 1.524 109.933 108.800 -0.653 0.000 2.258 230 G HA2 -0.275 3.672 3.960 -0.021 0.000 0.233 230 G HA3 -0.275 3.672 3.960 -0.021 0.000 0.233 230 G C -0.062 174.387 174.900 -0.752 0.000 1.006 230 G CA -0.198 43.994 45.100 -1.512 0.000 0.620 230 G HN 0.457 nan 8.290 nan 0.000 0.511 231 F N 1.914 121.680 119.950 -0.307 0.000 2.410 231 F HA 0.638 5.157 4.527 -0.013 0.000 0.334 231 F C 0.950 176.727 175.800 -0.037 0.000 1.134 231 F CA 0.560 58.502 58.000 -0.097 0.000 1.227 231 F CB 1.718 40.706 39.000 -0.021 0.000 1.194 231 F HN 0.069 nan 8.300 nan 0.000 0.571 232 S N 0.406 116.262 115.700 0.261 0.000 2.556 232 S HA 0.225 4.683 4.470 -0.021 0.000 0.271 232 S C -1.132 173.557 174.600 0.149 0.000 1.135 232 S CA -0.994 57.308 58.200 0.171 0.000 0.858 232 S CB 1.896 65.125 63.200 0.048 0.000 1.114 232 S HN 0.618 nan 8.310 nan 0.000 0.468 233 E N 0.834 121.015 120.200 -0.033 0.000 2.331 233 E HA 0.387 4.725 4.350 -0.021 0.000 0.272 233 E C 0.341 176.800 176.600 -0.234 0.000 1.036 233 E CA -0.489 55.656 56.400 -0.425 0.000 0.864 233 E CB 0.786 30.177 29.700 -0.516 0.000 1.035 233 E HN 0.488 nan 8.360 nan 0.000 0.408 234 V N 0.022 119.788 119.914 -0.245 0.000 3.432 234 V HA 0.413 4.520 4.120 -0.021 0.000 0.298 234 V C -0.344 175.670 176.094 -0.133 0.000 1.464 234 V CA -0.075 62.143 62.300 -0.137 0.000 1.046 234 V CB 0.187 31.962 31.823 -0.081 0.000 0.887 234 V HN 0.409 nan 8.190 nan 0.000 0.441 235 S N 0.708 116.299 115.700 -0.181 0.000 2.580 235 S HA 0.669 5.127 4.470 -0.021 0.000 0.281 235 S C -0.704 173.821 174.600 -0.125 0.000 1.129 235 S CA -0.025 58.101 58.200 -0.123 0.000 0.862 235 S CB 1.836 64.992 63.200 -0.073 0.000 1.090 235 S HN 1.071 nan 8.310 nan 0.000 0.451 236 S N 0.282 115.939 115.700 -0.072 0.000 2.680 236 S HA 0.793 5.250 4.470 -0.021 0.000 0.262 236 S C -0.540 174.086 174.600 0.045 0.000 1.138 236 S CA -0.405 57.800 58.200 0.008 0.000 1.072 236 S CB 0.719 63.829 63.200 -0.151 0.000 1.097 236 S HN 1.130 nan 8.310 nan 0.000 0.468 237 S N 2.368 118.201 115.700 0.221 0.000 2.903 237 S HA 0.890 5.348 4.470 -0.021 0.000 0.314 237 S C -0.988 173.833 174.600 0.369 0.000 1.177 237 S CA -1.341 56.988 58.200 0.215 0.000 0.859 237 S CB 1.206 64.465 63.200 0.098 0.000 1.265 237 S HN 1.063 nan 8.310 nan 0.000 0.584 238 R N -0.296 120.344 120.500 0.233 0.000 2.698 238 R HA 0.836 5.163 4.340 -0.021 0.000 0.275 238 R C -1.109 175.254 176.300 0.107 0.000 1.001 238 R CA -0.953 55.263 56.100 0.193 0.000 0.896 238 R CB 1.809 32.247 30.300 0.230 0.000 1.218 238 R HN 0.730 nan 8.270 nan 0.000 0.462 248 P HA 0.549 nan 4.420 nan 0.000 0.287 248 P C -0.996 176.312 177.300 0.015 0.000 1.281 248 P CA 0.049 63.163 63.100 0.023 0.000 0.781 248 P CB 1.278 32.997 31.700 0.032 0.000 0.903 249 I N 2.056 122.640 120.570 0.023 0.000 2.466 249 I HA 0.235 4.392 4.170 -0.021 0.000 0.289 249 I C 0.265 176.389 176.117 0.011 0.000 1.026 249 I CA -0.690 60.614 61.300 0.007 0.000 1.078 249 I CB 2.323 40.331 38.000 0.013 0.000 1.249 249 I HN 0.231 nan 8.210 nan 0.000 0.429 250 E N 4.433 124.589 120.200 -0.073 0.000 2.014 250 E HA 0.235 4.573 4.350 -0.021 0.000 0.275 250 E C -0.645 175.953 176.600 -0.003 0.000 0.997 250 E CA -0.226 56.007 56.400 -0.278 0.000 0.804 250 E CB 1.452 30.708 29.700 -0.740 0.000 1.090 250 E HN 0.399 nan 8.360 nan 0.000 0.401 251 S N 3.996 119.791 115.700 0.159 0.000 2.456 251 S HA 0.325 4.783 4.470 -0.021 0.000 0.316 251 S C -0.414 174.366 174.600 0.300 0.000 1.089 251 S CA -0.776 57.565 58.200 0.235 0.000 1.101 251 S CB 0.455 63.745 63.200 0.151 0.000 0.995 251 S HN 0.394 nan 8.310 nan 0.000 0.468 252 R N 3.438 124.153 120.500 0.357 0.000 2.229 252 R HA 0.396 4.723 4.340 -0.021 0.000 0.332 252 R C -1.060 175.255 176.300 0.025 0.000 0.989 252 R CA -0.744 55.460 56.100 0.174 0.000 0.842 252 R CB 1.229 31.697 30.300 0.280 0.000 1.119 252 R HN 0.529 nan 8.270 nan 0.000 0.456 253 L N 4.419 125.544 121.223 -0.164 0.000 2.275 253 L HA 0.370 4.698 4.340 -0.021 0.000 0.288 253 L C -1.368 175.246 176.870 -0.427 0.000 1.046 253 L CA -0.124 54.617 54.840 -0.164 0.000 0.805 253 L CB 0.508 42.521 42.059 -0.075 0.000 1.193 253 L HN 0.430 nan 8.230 nan 0.000 0.426 254 Y N 2.785 122.876 120.300 -0.348 0.000 2.587 254 Y HA 0.764 5.301 4.550 -0.022 0.000 0.337 254 Y C 0.231 176.037 175.900 -0.158 0.000 1.065 254 Y CA -0.464 57.400 58.100 -0.394 0.000 1.126 254 Y CB 2.256 40.135 38.460 -0.967 0.000 1.279 254 Y HN 0.626 nan 8.280 nan 0.000 0.489 255 S N 0.312 116.209 115.700 0.327 0.000 2.556 255 S HA 0.234 4.691 4.470 -0.021 0.000 0.280 255 S C -1.375 173.230 174.600 0.008 0.000 1.141 255 S CA -0.804 57.560 58.200 0.273 0.000 0.883 255 S CB 0.886 64.154 63.200 0.114 0.000 1.103 255 S HN 0.787 nan 8.310 nan 0.000 0.453 256 D N 1.807 121.958 120.400 -0.415 0.000 2.462 256 D HA 0.337 4.965 4.640 -0.021 0.000 0.221 256 D C 1.298 177.541 176.300 -0.095 0.000 1.173 256 D CA 0.588 54.250 54.000 -0.562 0.000 0.831 256 D CB 0.036 40.144 40.800 -1.153 0.000 1.001 256 D HN 1.270 nan 8.370 nan 0.000 0.499 257 G N 0.203 108.962 108.800 -0.068 0.000 2.258 257 G HA2 -0.309 3.638 3.960 -0.021 0.000 0.233 257 G HA3 -0.309 3.638 3.960 -0.021 0.000 0.233 257 G C 0.506 175.309 174.900 -0.161 0.000 1.006 257 G CA 0.403 45.457 45.100 -0.075 0.000 0.620 257 G HN 0.405 nan 8.290 nan 0.000 0.511 258 L N -0.892 120.225 121.223 -0.177 0.000 2.588 258 L HA 0.744 5.072 4.340 -0.021 0.000 0.194 258 L C 0.379 177.080 176.870 -0.282 0.000 1.070 258 L CA 0.512 55.145 54.840 -0.345 0.000 0.852 258 L CB 0.129 41.859 42.059 -0.548 0.000 1.199 258 L HN 0.099 nan 8.230 nan 0.000 0.486 259 F N -0.062 120.025 119.950 0.228 0.000 2.483 259 F HA 0.662 5.180 4.527 -0.016 0.000 0.329 259 F C 0.458 176.512 175.800 0.422 0.000 1.064 259 F CA -0.415 57.804 58.000 0.366 0.000 0.986 259 F CB 1.654 40.953 39.000 0.498 0.000 1.218 259 F HN 0.026 nan 8.300 nan 0.000 0.484 260 S N 1.070 117.154 115.700 0.640 0.000 2.618 260 S HA 0.923 5.380 4.470 -0.021 0.000 0.277 260 S C -1.312 173.581 174.600 0.488 0.000 1.138 260 S CA -0.799 57.684 58.200 0.471 0.000 0.844 260 S CB 2.477 65.837 63.200 0.267 0.000 1.127 260 S HN 0.744 nan 8.310 nan 0.000 0.474 261 F N -1.625 118.495 119.950 0.284 0.000 2.725 261 F HA 0.766 5.284 4.527 -0.015 0.000 0.309 261 F C -0.999 174.923 175.800 0.203 0.000 1.132 261 F CA -0.893 57.215 58.000 0.179 0.000 0.957 261 F CB 0.831 39.872 39.000 0.069 0.000 1.286 261 F HN 0.775 nan 8.300 nan 0.000 0.440 262 S N 0.916 116.847 115.700 0.385 0.000 2.475 262 S HA 0.792 5.249 4.470 -0.021 0.000 0.298 262 S C -1.131 173.696 174.600 0.379 0.000 1.119 262 S CA -0.758 57.626 58.200 0.307 0.000 1.085 262 S CB 1.630 64.945 63.200 0.192 0.000 1.028 262 S HN 0.794 nan 8.310 nan 0.000 0.489 263 V N 3.597 123.760 119.914 0.415 0.000 2.277 263 V HA 0.355 4.462 4.120 -0.021 0.000 0.269 263 V C -0.650 175.555 176.094 0.185 0.000 1.036 263 V CA -0.786 61.708 62.300 0.325 0.000 0.821 263 V CB -0.116 31.999 31.823 0.487 0.000 1.052 263 V HN 0.803 nan 8.190 nan 0.000 0.462 264 N N 3.467 122.188 118.700 0.036 0.000 2.438 264 N HA 0.571 5.299 4.740 -0.021 0.000 0.282 264 N C -0.698 174.669 175.510 -0.238 0.000 1.037 264 N CA -0.227 52.795 53.050 -0.047 0.000 0.942 264 N CB 2.166 40.651 38.487 -0.003 0.000 1.136 264 N HN 0.352 nan 8.380 nan 0.000 0.481 265 V N 3.483 123.186 119.914 -0.353 0.000 2.482 265 V HA 0.459 4.567 4.120 -0.021 0.000 0.295 265 V C -0.423 175.530 176.094 -0.235 0.000 1.026 265 V CA -0.909 61.118 62.300 -0.456 0.000 0.856 265 V CB 1.208 32.362 31.823 -1.115 0.000 1.001 265 V HN 0.791 nan 8.190 nan 0.000 0.424 266 N N 3.942 122.553 118.700 -0.148 0.000 2.509 266 N HA 0.490 5.218 4.740 -0.021 0.000 0.280 266 N C -0.848 174.611 175.510 -0.086 0.000 1.306 266 N CA -1.058 51.940 53.050 -0.086 0.000 0.782 266 N CB 1.737 40.189 38.487 -0.058 0.000 1.493 266 N HN 0.243 nan 8.380 nan 0.000 0.498 267 R N 0.214 120.675 120.500 -0.065 0.000 2.537 267 R HA 0.289 4.617 4.340 -0.021 0.000 0.280 267 R C 0.110 176.368 176.300 -0.071 0.000 1.058 267 R CA -0.248 55.806 56.100 -0.077 0.000 1.057 267 R CB 0.049 30.316 30.300 -0.054 0.000 0.973 267 R HN 0.733 nan 8.270 nan 0.000 0.438 268 A N 2.483 125.252 122.820 -0.084 0.000 2.425 268 A HA 0.268 4.576 4.320 -0.021 0.000 0.249 268 A C 0.626 178.178 177.584 -0.053 0.000 1.084 268 A CA -0.322 51.674 52.037 -0.069 0.000 0.781 268 A CB 0.172 19.125 19.000 -0.078 0.000 1.019 268 A HN 0.765 nan 8.150 nan 0.000 0.490 269 T N 0.114 114.643 114.554 -0.042 0.000 2.847 269 T HA 0.476 4.814 4.350 -0.021 0.000 0.279 269 T C -2.016 172.664 174.700 -0.033 0.000 0.984 269 T CA -1.343 60.737 62.100 -0.034 0.000 0.988 269 T CB 0.610 69.462 68.868 -0.027 0.000 1.040 269 T HN 0.333 nan 8.240 nan 0.000 0.528 270 P HA 0.068 nan 4.420 nan 0.000 0.234 270 P C 1.060 178.345 177.300 -0.025 0.000 1.167 270 P CA 0.438 63.522 63.100 -0.027 0.000 0.763 270 P CB 0.092 31.779 31.700 -0.023 0.000 0.835 271 S N -3.049 112.637 115.700 -0.023 0.000 2.603 271 S HA 0.116 4.573 4.470 -0.021 0.000 0.232 271 S C 0.720 175.307 174.600 -0.022 0.000 1.016 271 S CA -0.376 57.811 58.200 -0.021 0.000 0.976 271 S CB -0.696 62.493 63.200 -0.017 0.000 0.921 271 S HN 0.088 nan 8.310 nan 0.000 0.516 272 S N 2.546 118.230 115.700 -0.026 0.000 2.562 272 S HA 0.475 4.932 4.470 -0.021 0.000 0.281 272 S C 0.267 174.850 174.600 -0.028 0.000 1.333 272 S CA 0.028 58.212 58.200 -0.027 0.000 1.052 272 S CB 0.442 63.622 63.200 -0.033 0.000 0.884 272 S HN 0.615 nan 8.310 nan 0.000 0.506 273 T N -0.479 114.060 114.554 -0.025 0.000 2.942 273 T HA 0.521 4.858 4.350 -0.021 0.000 0.289 273 T C -0.865 173.819 174.700 -0.027 0.000 1.044 273 T CA -0.960 61.125 62.100 -0.025 0.000 1.023 273 T CB 1.022 69.878 68.868 -0.020 0.000 1.123 273 T HN 0.538 nan 8.240 nan 0.000 0.512 274 D N 1.364 121.747 120.400 -0.028 0.000 2.382 274 D HA 0.393 5.021 4.640 -0.021 0.000 0.245 274 D C 0.116 176.401 176.300 -0.026 0.000 1.120 274 D CA 0.367 54.349 54.000 -0.029 0.000 0.890 274 D CB 0.539 41.320 40.800 -0.031 0.000 1.201 274 D HN 0.688 nan 8.370 nan 0.000 0.433 275 Q N 1.071 120.855 119.800 -0.026 0.000 2.630 275 Q HA 0.638 4.966 4.340 -0.021 0.000 0.295 275 Q C -1.657 174.329 176.000 -0.022 0.000 0.944 275 Q CA -1.164 54.626 55.803 -0.021 0.000 0.766 275 Q CB 1.638 30.367 28.738 -0.016 0.000 1.471 275 Q HN 0.366 nan 8.270 nan 0.000 0.416 276 M N 1.977 121.567 119.600 -0.017 0.000 2.255 276 M HA 0.534 5.001 4.480 -0.021 0.000 0.275 276 M C -2.392 173.906 176.300 -0.004 0.000 1.050 276 M CA -0.192 55.099 55.300 -0.015 0.000 0.978 276 M CB 2.014 34.601 32.600 -0.022 0.000 1.761 276 M HN 0.745 nan 8.290 nan 0.000 0.479 277 L N 0.866 122.092 121.223 0.004 0.000 2.341 277 L HA 0.850 5.177 4.340 -0.021 0.000 0.254 277 L C -0.952 175.934 176.870 0.026 0.000 1.040 277 L CA -1.078 53.770 54.840 0.014 0.000 0.837 277 L CB 2.464 44.532 42.059 0.015 0.000 1.425 277 L HN 0.742 nan 8.230 nan 0.000 0.414 278 R N -0.739 119.781 120.500 0.033 0.000 2.744 278 R HA 0.704 5.031 4.340 -0.021 0.000 0.279 278 R C -1.302 175.025 176.300 0.046 0.000 0.977 278 R CA -0.553 55.575 56.100 0.047 0.000 0.906 278 R CB 2.566 32.896 30.300 0.049 0.000 1.197 278 R HN 0.838 nan 8.270 nan 0.000 0.463 279 T N 2.050 116.638 114.554 0.058 0.000 3.658 279 T HA 0.296 4.633 4.350 -0.021 0.000 0.245 279 T C 0.464 175.200 174.700 0.059 0.000 1.292 279 T CA 0.157 62.290 62.100 0.056 0.000 1.598 279 T CB 1.025 69.930 68.868 0.062 0.000 0.861 279 T HN 0.959 nan 8.240 nan 0.000 0.663 280 G N 3.708 112.533 108.800 0.042 0.000 2.687 280 G HA2 -0.394 3.554 3.960 -0.021 0.000 0.303 280 G HA3 -0.394 3.554 3.960 -0.021 0.000 0.303 280 G C 1.139 176.043 174.900 0.006 0.000 1.209 280 G CA 0.595 45.707 45.100 0.020 0.000 0.968 280 G HN 0.647 nan 8.290 nan 0.000 0.549 281 R N 1.258 121.780 120.500 0.038 0.000 2.210 281 R HA 0.222 4.549 4.340 -0.021 0.000 0.203 281 R C 0.947 177.381 176.300 0.224 0.000 1.010 281 R CA 0.602 56.750 56.100 0.080 0.000 1.008 281 R CB 0.066 30.435 30.300 0.115 0.000 0.923 281 R HN 0.498 nan 8.270 nan 0.000 0.469 282 R N 1.753 122.353 120.500 0.167 0.000 2.265 282 R HA 0.261 4.589 4.340 -0.021 0.000 0.314 282 R C -0.785 175.593 176.300 0.130 0.000 1.053 282 R CA -0.055 56.143 56.100 0.163 0.000 0.931 282 R CB 1.551 31.931 30.300 0.135 0.000 1.024 282 R HN -0.070 nan 8.270 nan 0.000 0.457 283 T N 2.019 116.642 114.554 0.116 0.000 2.855 283 T HA 0.414 4.751 4.350 -0.021 0.000 0.281 283 T C -0.619 174.105 174.700 0.040 0.000 1.007 283 T CA -0.607 61.531 62.100 0.065 0.000 1.009 283 T CB 1.797 70.678 68.868 0.022 0.000 0.983 283 T HN 0.162 nan 8.240 nan 0.000 0.455 284 V N 2.642 122.570 119.914 0.024 0.000 2.447 284 V HA 0.577 4.685 4.120 -0.021 0.000 0.292 284 V C -0.344 175.745 176.094 -0.008 0.000 1.021 284 V CA -0.657 61.651 62.300 0.014 0.000 0.850 284 V CB 1.684 33.521 31.823 0.023 0.000 1.005 284 V HN 0.902 nan 8.190 nan 0.000 0.426 285 S N 3.723 119.407 115.700 -0.026 0.000 2.552 285 S HA 0.620 5.077 4.470 -0.021 0.000 0.314 285 S C -0.294 174.281 174.600 -0.041 0.000 1.099 285 S CA -0.313 57.862 58.200 -0.041 0.000 1.070 285 S CB 1.242 64.401 63.200 -0.068 0.000 0.998 285 S HN 0.699 nan 8.310 nan 0.000 0.474 286 T N 4.358 118.890 114.554 -0.037 0.000 2.788 286 T HA 0.477 4.815 4.350 -0.021 0.000 0.296 286 T C -0.568 174.107 174.700 -0.042 0.000 1.009 286 T CA -0.399 61.678 62.100 -0.039 0.000 0.949 286 T CB 1.184 70.033 68.868 -0.031 0.000 0.946 286 T HN 0.506 nan 8.240 nan 0.000 0.453 287 S N 2.216 117.888 115.700 -0.046 0.000 2.501 287 S HA 0.653 5.111 4.470 -0.021 0.000 0.301 287 S C -0.257 174.319 174.600 -0.039 0.000 1.096 287 S CA -0.726 57.449 58.200 -0.041 0.000 1.063 287 S CB 1.434 64.611 63.200 -0.040 0.000 1.042 287 S HN 0.479 nan 8.310 nan 0.000 0.494 288 V N 4.476 124.367 119.914 -0.038 0.000 2.409 288 V HA 0.741 4.848 4.120 -0.021 0.000 0.291 288 V C -0.137 175.930 176.094 -0.045 0.000 1.020 288 V CA -0.651 61.621 62.300 -0.047 0.000 0.848 288 V CB 1.056 32.851 31.823 -0.047 0.000 0.990 288 V HN 0.978 nan 8.190 nan 0.000 0.430 289 R N 2.245 122.708 120.500 -0.062 0.000 2.687 289 R HA 0.403 4.731 4.340 -0.021 0.000 0.265 289 R C -1.219 174.990 176.300 -0.151 0.000 1.048 289 R CA -0.829 55.231 56.100 -0.066 0.000 0.884 289 R CB 1.046 31.340 30.300 -0.011 0.000 1.258 289 R HN 0.456 nan 8.270 nan 0.000 0.469 290 D N 1.504 121.818 120.400 -0.143 0.000 2.737 290 D HA -0.264 4.364 4.640 -0.021 0.000 0.233 290 D C -0.348 175.779 176.300 -0.288 0.000 1.155 290 D CA 1.871 55.744 54.000 -0.212 0.000 0.667 290 D CB -1.033 39.606 40.800 -0.268 0.000 1.060 290 D HN 0.949 nan 8.370 nan 0.000 0.427 291 N N -1.883 116.695 118.700 -0.203 0.000 2.776 291 N HA -0.266 4.462 4.740 -0.021 0.000 0.249 291 N C -0.548 174.825 175.510 -0.229 0.000 1.111 291 N CA 0.671 53.613 53.050 -0.181 0.000 0.711 291 N CB -0.774 37.620 38.487 -0.154 0.000 1.065 291 N HN 0.516 nan 8.380 nan 0.000 0.556 292 A N 0.642 123.306 122.820 -0.259 0.000 2.414 292 A HA 0.536 4.843 4.320 -0.021 0.000 0.306 292 A C -0.497 177.008 177.584 -0.133 0.000 1.054 292 A CA -0.539 51.352 52.037 -0.243 0.000 0.724 292 A CB 1.655 20.391 19.000 -0.440 0.000 1.267 292 A HN 0.361 nan 8.150 nan 0.000 0.418 293 E N 2.243 122.379 120.200 -0.107 0.000 2.035 293 E HA 0.467 4.805 4.350 -0.021 0.000 0.271 293 E C -1.183 175.361 176.600 -0.094 0.000 0.953 293 E CA -0.236 56.114 56.400 -0.083 0.000 0.777 293 E CB 0.348 30.005 29.700 -0.072 0.000 1.104 293 E HN 0.553 nan 8.360 nan 0.000 0.408 294 I N 4.429 124.951 120.570 -0.080 0.000 2.291 294 I HA 0.165 4.322 4.170 -0.021 0.000 0.290 294 I C -0.183 175.881 176.117 -0.088 0.000 1.050 294 I CA -0.235 60.998 61.300 -0.111 0.000 1.245 294 I CB 1.345 39.295 38.000 -0.084 0.000 1.405 294 I HN 0.350 nan 8.210 nan 0.000 0.478 295 T N 7.273 121.775 114.554 -0.086 0.000 2.794 295 T HA 0.584 4.922 4.350 -0.021 0.000 0.280 295 T C -0.037 174.651 174.700 -0.020 0.000 0.987 295 T CA -0.356 61.717 62.100 -0.045 0.000 0.993 295 T CB 1.399 70.251 68.868 -0.026 0.000 0.939 295 T HN 0.274 nan 8.240 nan 0.000 0.449 296 I N 3.418 123.978 120.570 -0.016 0.000 2.389 296 I HA 0.487 4.644 4.170 -0.021 0.000 0.288 296 I C -0.729 175.405 176.117 0.027 0.000 0.999 296 I CA -0.973 60.330 61.300 0.005 0.000 1.129 296 I CB 1.771 39.719 38.000 -0.087 0.000 1.288 296 I HN 0.262 nan 8.210 nan 0.000 0.444 297 V N 5.161 125.139 119.914 0.107 0.000 2.540 297 V HA 0.977 5.085 4.120 -0.021 0.000 0.302 297 V C 0.328 176.541 176.094 0.199 0.000 1.035 297 V CA -0.285 62.088 62.300 0.121 0.000 0.873 297 V CB 1.376 33.268 31.823 0.115 0.000 0.992 297 V HN 1.071 nan 8.190 nan 0.000 0.428 298 G N 3.721 112.625 108.800 0.173 0.000 2.350 298 G HA2 0.090 4.037 3.960 -0.021 0.000 0.282 298 G HA3 0.090 4.037 3.960 -0.021 0.000 0.282 298 G C -0.846 174.186 174.900 0.221 0.000 1.314 298 G CA -0.817 44.431 45.100 0.247 0.000 0.915 298 G HN 0.586 nan 8.290 nan 0.000 0.499 299 E N 0.530 120.915 120.200 0.309 0.000 2.346 299 E HA 0.408 4.745 4.350 -0.021 0.000 0.317 299 E C -0.235 176.359 176.600 -0.010 0.000 1.404 299 E CA 0.176 56.757 56.400 0.302 0.000 1.534 299 E CB 0.016 30.038 29.700 0.537 0.000 1.309 299 E HN 0.295 nan 8.360 nan 0.000 0.499 300 L N 1.398 122.515 121.223 -0.176 0.000 2.408 300 L HA 0.431 4.759 4.340 -0.021 0.000 0.268 300 L C -2.441 174.073 176.870 -0.593 0.000 0.986 300 L CA -2.759 51.789 54.840 -0.486 0.000 0.820 300 L CB 2.273 44.062 42.059 -0.449 0.000 1.303 300 L HN -0.007 nan 8.230 nan 0.000 0.411 301 P HA 0.039 nan 4.420 nan 0.000 0.265 301 P C -2.060 175.092 177.300 -0.247 0.000 1.193 301 P CA -0.743 62.054 63.100 -0.504 0.000 0.765 301 P CB 0.309 31.768 31.700 -0.401 0.000 0.823 302 P HA -0.257 nan 4.420 nan 0.000 0.216 302 P C 1.509 178.739 177.300 -0.117 0.000 1.154 302 P CA 1.555 64.598 63.100 -0.094 0.000 0.865 302 P CB -0.152 31.524 31.700 -0.041 0.000 0.789 303 Q N -1.046 118.687 119.800 -0.111 0.000 2.226 303 Q HA -0.135 4.193 4.340 -0.021 0.000 0.204 303 Q C 1.495 177.407 176.000 -0.146 0.000 0.975 303 Q CA 1.726 57.458 55.803 -0.118 0.000 0.866 303 Q CB -0.455 28.222 28.738 -0.101 0.000 0.915 303 Q HN 0.181 nan 8.270 nan 0.000 0.440 304 T N 0.167 114.629 114.554 -0.154 0.000 2.942 304 T HA 0.046 4.383 4.350 -0.021 0.000 0.265 304 T C 1.692 176.294 174.700 -0.164 0.000 1.062 304 T CA 0.828 62.856 62.100 -0.120 0.000 1.139 304 T CB -0.127 68.662 68.868 -0.133 0.000 0.883 304 T HN 0.436 nan 8.240 nan 0.000 0.468 305 A N 1.890 124.570 122.820 -0.233 0.000 1.855 305 A HA -0.081 4.227 4.320 -0.021 0.000 0.215 305 A C 2.210 179.689 177.584 -0.175 0.000 1.191 305 A CA 1.828 53.706 52.037 -0.264 0.000 0.613 305 A CB -0.559 18.305 19.000 -0.227 0.000 0.829 305 A HN 0.414 nan 8.150 nan 0.000 0.442 306 K N -0.586 119.728 120.400 -0.143 0.000 2.044 306 K HA -0.220 4.088 4.320 -0.021 0.000 0.210 306 K C 2.361 178.884 176.600 -0.129 0.000 1.049 306 K CA 1.886 58.101 56.287 -0.120 0.000 0.927 306 K CB -0.195 32.238 32.500 -0.111 0.000 0.713 306 K HN 0.437 nan 8.250 nan 0.000 0.443 307 R N 0.543 120.940 120.500 -0.171 0.000 2.096 307 R HA -0.103 4.225 4.340 -0.021 0.000 0.235 307 R C 2.148 178.388 176.300 -0.101 0.000 1.127 307 R CA 1.507 57.459 56.100 -0.246 0.000 0.968 307 R CB -0.169 29.817 30.300 -0.524 0.000 0.861 307 R HN 0.258 nan 8.270 nan 0.000 0.440 308 I N 0.324 120.901 120.570 0.011 0.000 2.202 308 I HA -0.185 3.973 4.170 -0.021 0.000 0.242 308 I C 2.467 178.581 176.117 -0.005 0.000 1.091 308 I CA 1.131 62.480 61.300 0.082 0.000 1.368 308 I CB -0.390 37.558 38.000 -0.088 0.000 1.058 308 I HN 0.256 nan 8.210 nan 0.000 0.410 309 A N 1.041 123.824 122.820 -0.061 0.000 2.019 309 A HA -0.210 4.097 4.320 -0.021 0.000 0.219 309 A C 2.074 179.633 177.584 -0.041 0.000 1.164 309 A CA 1.820 53.819 52.037 -0.063 0.000 0.644 309 A CB -0.612 18.343 19.000 -0.076 0.000 0.805 309 A HN 0.680 nan 8.150 nan 0.000 0.449 310 E N -1.492 118.682 120.200 -0.042 0.000 2.481 310 E HA 0.097 4.434 4.350 -0.021 0.000 0.198 310 E C 0.343 176.935 176.600 -0.013 0.000 1.027 310 E CA -0.080 56.303 56.400 -0.028 0.000 0.900 310 E CB -0.131 29.538 29.700 -0.052 0.000 0.993 310 E HN 0.530 nan 8.360 nan 0.000 0.482 311 N N 1.026 119.727 118.700 0.003 0.000 2.214 311 N HA 0.206 4.934 4.740 -0.021 0.000 0.214 311 N C -0.252 175.284 175.510 0.043 0.000 1.132 311 N CA -0.086 52.987 53.050 0.038 0.000 0.856 311 N CB 0.794 39.341 38.487 0.100 0.000 1.020 311 N HN 0.211 nan 8.380 nan 0.000 0.509 312 I N 1.849 122.416 120.570 -0.005 0.000 2.421 312 I HA 0.015 4.173 4.170 -0.021 0.000 0.291 312 I C 0.610 176.644 176.117 -0.139 0.000 1.089 312 I CA 0.041 61.294 61.300 -0.078 0.000 1.354 312 I CB 0.430 38.298 38.000 -0.220 0.000 1.413 312 I HN -0.338 nan 8.210 nan 0.000 0.513 313 K N 7.168 127.533 120.400 -0.058 0.000 2.258 313 K HA 0.375 4.682 4.320 -0.021 0.000 0.284 313 K C -0.625 175.952 176.600 -0.038 0.000 1.051 313 K CA -0.178 56.114 56.287 0.008 0.000 0.923 313 K CB 0.687 33.220 32.500 0.055 0.000 1.046 313 K HN 0.200 nan 8.250 nan 0.000 0.474 314 F N 0.079 120.111 119.950 0.136 0.000 2.375 314 F HA 0.541 5.050 4.527 -0.030 0.000 0.317 314 F C 1.419 177.299 175.800 0.133 0.000 1.124 314 F CA 0.220 58.318 58.000 0.164 0.000 1.050 314 F CB 1.393 40.458 39.000 0.108 0.000 1.314 314 F HN 0.580 nan 8.300 nan 0.000 0.511 315 G N 0.000 109.043 108.800 0.405 0.000 5.446 315 G HA2 0.000 3.947 3.960 -0.021 0.000 0.244 315 G HA3 0.000 3.947 3.960 -0.021 0.000 0.244 315 G CA 0.000 45.243 45.100 0.239 0.000 0.502 315 G HN 0.000 nan 8.290 nan 0.000 0.925