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 2wp8_1_B DATA FIRST_RESID 3 DATA SEQUENCE RLEIYSPEGL RLDGRRWNEL RRFESSINTH PHAADGSSYM EQGNNKIITL DATA SEQUENCE VKGPKEXXXX XXMDTSKALL NVSVNINXXX XXXXXXXXXX XERRVLEIQT DATA SEQUENCE SLVRMFEKNV MLNIYPRTVI DIEIHVLEQD GGIMGSLING ITLALIDAGI DATA SEQUENCE SMFDYISGIS VGLYDTTPLL DTNSLEENAM STVTLGVVGK SEKLSLLLVE DATA SEQUENCE DKIPLDRLEN VLAIGIAGAH RVRDLMDEEL RKHAQKR 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.312 176.300 0.020 0.000 0.893 3 R CA 0.000 56.112 56.100 0.021 0.000 0.921 3 R CB 0.000 30.312 30.300 0.021 0.000 0.687 4 L N 0.267 121.505 121.223 0.025 0.000 2.357 4 L HA 0.517 4.857 4.340 0.000 0.000 0.244 4 L C -0.565 176.320 176.870 0.026 0.000 1.115 4 L CA -0.807 54.046 54.840 0.022 0.000 0.919 4 L CB 2.304 44.376 42.059 0.021 0.000 1.532 4 L HN 0.549 nan 8.230 nan 0.000 0.416 5 E N 0.703 120.912 120.200 0.014 0.000 2.149 5 E HA 0.229 4.579 4.350 0.000 0.000 0.255 5 E C 0.348 176.942 176.600 -0.009 0.000 0.888 5 E CA -0.472 55.933 56.400 0.009 0.000 0.742 5 E CB 1.049 30.743 29.700 -0.010 0.000 1.164 5 E HN 0.392 nan 8.360 nan 0.000 0.422 6 I N 3.172 123.741 120.570 -0.002 0.000 2.286 6 I HA -0.201 3.969 4.170 0.000 0.000 0.248 6 I C 0.504 176.555 176.117 -0.110 0.000 1.115 6 I CA 1.417 62.691 61.300 -0.044 0.000 1.392 6 I CB -0.518 37.473 38.000 -0.014 0.000 1.065 6 I HN 0.518 nan 8.210 nan 0.000 0.418 7 Y N 1.108 121.162 120.300 -0.410 0.000 2.379 7 Y HA 0.274 4.824 4.550 0.000 0.000 0.342 7 Y C 0.476 176.247 175.900 -0.216 0.000 1.126 7 Y CA -1.544 56.281 58.100 -0.458 0.000 1.310 7 Y CB 0.522 38.334 38.460 -1.080 0.000 1.115 7 Y HN 0.034 nan 8.280 nan 0.000 0.505 8 S N 3.956 119.423 115.700 -0.388 0.000 2.560 8 S HA 0.102 4.572 4.470 0.000 0.000 0.276 8 S C -1.967 172.422 174.600 -0.352 0.000 1.350 8 S CA -0.625 57.407 58.200 -0.280 0.000 1.024 8 S CB 0.860 63.930 63.200 -0.217 0.000 0.864 8 S HN 0.518 nan 8.310 nan 0.000 0.536 9 P HA 0.049 nan 4.420 nan 0.000 0.226 9 P C 0.253 177.466 177.300 -0.146 0.000 1.153 9 P CA 0.749 63.778 63.100 -0.119 0.000 0.777 9 P CB -0.080 31.595 31.700 -0.042 0.000 0.794 10 E N -0.567 119.534 120.200 -0.165 0.000 2.403 10 E HA 0.264 4.614 4.350 0.000 0.000 0.187 10 E C 1.340 177.823 176.600 -0.194 0.000 1.073 10 E CA 0.243 56.564 56.400 -0.132 0.000 0.888 10 E CB -1.285 28.360 29.700 -0.091 0.000 1.035 10 E HN 0.076 nan 8.360 nan 0.000 0.471 11 G N 0.924 109.489 108.800 -0.393 0.000 2.361 11 G HA2 -0.320 3.640 3.960 0.000 0.000 0.294 11 G HA3 -0.320 3.640 3.960 0.000 0.000 0.294 11 G C -0.114 174.572 174.900 -0.356 0.000 1.004 11 G CA 0.376 45.122 45.100 -0.590 0.000 0.870 11 G HN 0.293 nan 8.290 nan 0.000 0.510 12 L N -0.282 120.753 121.223 -0.314 0.000 2.307 12 L HA 0.593 4.933 4.340 0.000 0.000 0.284 12 L C 1.164 177.970 176.870 -0.106 0.000 1.023 12 L CA -1.129 53.637 54.840 -0.123 0.000 0.810 12 L CB 1.222 43.236 42.059 -0.075 0.000 1.231 12 L HN 0.142 nan 8.230 nan 0.000 0.423 13 R N 1.827 122.334 120.500 0.013 0.000 2.541 13 R HA 0.275 4.615 4.340 0.000 0.000 0.254 13 R C 1.175 177.482 176.300 0.011 0.000 1.130 13 R CA -0.812 55.313 56.100 0.041 0.000 1.152 13 R CB 0.422 30.779 30.300 0.095 0.000 1.222 13 R HN 0.533 nan 8.270 nan 0.000 0.579 14 L N -0.204 121.027 121.223 0.014 0.000 2.043 14 L HA -0.187 4.153 4.340 0.000 0.000 0.212 14 L C 1.359 178.235 176.870 0.010 0.000 1.075 14 L CA 1.983 56.829 54.840 0.009 0.000 0.752 14 L CB -0.779 41.288 42.059 0.014 0.000 0.891 14 L HN 0.690 nan 8.230 nan 0.000 0.432 15 D N -1.030 119.380 120.400 0.017 0.000 2.339 15 D HA 0.174 4.814 4.640 0.000 0.000 0.217 15 D C 1.671 177.980 176.300 0.015 0.000 1.050 15 D CA 0.493 54.502 54.000 0.015 0.000 0.856 15 D CB -0.029 40.781 40.800 0.018 0.000 0.922 15 D HN 0.599 nan 8.370 nan 0.000 0.518 16 G N 0.535 109.344 108.800 0.014 0.000 2.157 16 G HA2 -0.301 3.659 3.960 0.000 0.000 0.248 16 G HA3 -0.301 3.659 3.960 0.000 0.000 0.248 16 G C 0.344 175.257 174.900 0.022 0.000 0.979 16 G CA -0.088 45.019 45.100 0.012 0.000 0.650 16 G HN 0.425 nan 8.290 nan 0.000 0.529 17 R N -0.157 120.363 120.500 0.034 0.000 2.583 17 R HA 0.644 4.984 4.340 0.000 0.000 0.268 17 R C 1.084 177.432 176.300 0.079 0.000 1.101 17 R CA -0.325 55.800 56.100 0.041 0.000 1.180 17 R CB 0.551 30.873 30.300 0.036 0.000 1.128 17 R HN 0.327 nan 8.270 nan 0.000 0.568 18 R N 0.227 120.774 120.500 0.079 0.000 2.730 18 R HA 0.184 4.524 4.340 0.000 0.000 0.228 18 R C 1.528 177.940 176.300 0.187 0.000 1.312 18 R CA -0.642 55.563 56.100 0.175 0.000 1.093 18 R CB 0.263 30.656 30.300 0.155 0.000 1.583 18 R HN 0.736 nan 8.270 nan 0.000 0.535 19 W N 1.080 122.459 121.300 0.133 0.000 2.436 19 W HA -0.051 4.610 4.660 0.000 0.000 0.284 19 W C 0.384 176.911 176.519 0.013 0.000 1.225 19 W CA 0.850 58.223 57.345 0.047 0.000 1.271 19 W CB -0.441 29.029 29.460 0.016 0.000 1.114 19 W HN 0.491 nan 8.180 nan 0.000 0.559 20 N N 0.896 119.016 118.700 -0.965 0.000 2.273 20 N HA 0.064 4.804 4.740 0.000 0.000 0.231 20 N C -0.829 174.409 175.510 -0.454 0.000 1.134 20 N CA -0.055 52.419 53.050 -0.961 0.000 0.856 20 N CB -0.546 36.960 38.487 -1.636 0.000 1.068 20 N HN 0.227 nan 8.380 nan 0.000 0.510 21 E N 0.848 120.893 120.200 -0.258 0.000 2.151 21 E HA 0.327 4.677 4.350 0.000 0.000 0.275 21 E C -0.184 176.366 176.600 -0.083 0.000 0.936 21 E CA -0.720 55.594 56.400 -0.143 0.000 0.777 21 E CB 2.019 31.667 29.700 -0.087 0.000 1.108 21 E HN 0.159 nan 8.360 nan 0.000 0.401 22 L N 3.333 124.514 121.223 -0.070 0.000 2.476 22 L HA 0.206 4.546 4.340 0.000 0.000 0.264 22 L C 1.208 178.079 176.870 0.002 0.000 1.224 22 L CA -0.148 54.673 54.840 -0.031 0.000 0.821 22 L CB 0.123 42.161 42.059 -0.034 0.000 1.101 22 L HN 0.490 nan 8.230 nan 0.000 0.488 23 R N 1.381 121.899 120.500 0.030 0.000 2.531 23 R HA 0.381 4.721 4.340 0.000 0.000 0.260 23 R C -0.080 176.266 176.300 0.077 0.000 1.144 23 R CA -0.944 55.181 56.100 0.043 0.000 1.171 23 R CB 0.419 30.741 30.300 0.037 0.000 1.199 23 R HN 0.508 nan 8.270 nan 0.000 0.594 24 R N 0.368 120.906 120.500 0.064 0.000 2.585 24 R HA -0.021 4.319 4.340 0.000 0.000 0.275 24 R C -1.143 175.234 176.300 0.129 0.000 1.018 24 R CA 0.487 56.635 56.100 0.079 0.000 1.072 24 R CB 0.185 30.508 30.300 0.038 0.000 0.953 24 R HN 0.625 nan 8.270 nan 0.000 0.419 25 F N 3.649 123.587 119.950 -0.019 0.000 2.659 25 F HA 0.317 4.844 4.527 0.000 0.000 0.342 25 F C -1.150 174.636 175.800 -0.024 0.000 1.168 25 F CA -0.478 57.506 58.000 -0.028 0.000 1.003 25 F CB 1.351 40.337 39.000 -0.023 0.000 1.267 25 F HN 0.547 nan 8.300 nan 0.000 0.463 26 E N 2.737 122.760 120.200 -0.296 0.000 2.277 26 E HA 0.709 5.060 4.350 0.000 0.000 0.266 26 E C -1.213 175.170 176.600 -0.363 0.000 0.901 26 E CA -0.861 55.428 56.400 -0.184 0.000 0.782 26 E CB 2.417 32.081 29.700 -0.060 0.000 1.228 26 E HN 0.484 nan 8.360 nan 0.000 0.424 27 S N 0.266 115.871 115.700 -0.159 0.000 2.618 27 S HA 0.747 5.217 4.470 0.000 0.000 0.277 27 S C -1.342 173.257 174.600 -0.003 0.000 1.138 27 S CA -0.660 57.459 58.200 -0.136 0.000 0.844 27 S CB 1.877 65.047 63.200 -0.050 0.000 1.127 27 S HN 0.348 nan 8.310 nan 0.000 0.474 28 S N 0.981 116.691 115.700 0.018 0.000 2.556 28 S HA 0.721 5.191 4.470 0.000 0.000 0.271 28 S C -1.682 172.916 174.600 -0.003 0.000 1.135 28 S CA -0.501 57.730 58.200 0.052 0.000 0.858 28 S CB 1.254 64.524 63.200 0.117 0.000 1.114 28 S HN 0.471 nan 8.310 nan 0.000 0.468 29 I N 2.621 123.146 120.570 -0.075 0.000 2.828 29 I HA 0.544 4.714 4.170 0.000 0.000 0.302 29 I C 0.004 176.012 176.117 -0.181 0.000 1.101 29 I CA -0.724 60.462 61.300 -0.190 0.000 1.031 29 I CB 1.548 39.324 38.000 -0.373 0.000 1.231 29 I HN 0.877 nan 8.210 nan 0.000 0.427 30 N N 2.189 120.817 118.700 -0.120 0.000 2.726 30 N HA -0.178 4.562 4.740 0.000 0.000 0.253 30 N C 0.254 175.757 175.510 -0.012 0.000 1.059 30 N CA 1.095 54.118 53.050 -0.045 0.000 0.701 30 N CB -0.845 37.637 38.487 -0.008 0.000 0.899 30 N HN 0.738 nan 8.380 nan 0.000 0.548 31 T N -0.344 114.224 114.554 0.023 0.000 3.057 31 T HA 0.069 4.420 4.350 0.000 0.000 0.254 31 T C 0.060 174.566 174.700 -0.324 0.000 1.094 31 T CA 0.707 62.764 62.100 -0.072 0.000 1.088 31 T CB -0.042 68.863 68.868 0.062 0.000 0.934 31 T HN 0.477 nan 8.240 nan 0.000 0.497 32 H N 0.498 119.532 119.070 -0.061 0.000 2.514 32 H HA 0.182 4.738 4.556 0.000 0.000 0.226 32 H C -2.051 173.223 175.328 -0.091 0.000 1.421 32 H CA -1.369 54.639 56.048 -0.068 0.000 1.394 32 H CB 1.288 31.030 29.762 -0.034 0.000 1.701 32 H HN 0.153 nan 8.280 nan 0.000 0.515 33 P HA -0.207 nan 4.420 nan 0.000 0.218 33 P C 0.980 178.216 177.300 -0.105 0.000 1.146 33 P CA 1.528 64.525 63.100 -0.171 0.000 0.813 33 P CB 0.477 31.970 31.700 -0.345 0.000 0.778 34 H N -1.150 117.944 119.070 0.041 0.000 2.557 34 H HA 0.340 4.896 4.556 0.000 0.000 0.281 34 H C 2.025 177.375 175.328 0.036 0.000 0.990 34 H CA 0.724 56.790 56.048 0.030 0.000 1.278 34 H CB -0.659 29.115 29.762 0.020 0.000 1.451 34 H HN 0.080 nan 8.280 nan 0.000 0.516 35 A N 0.774 123.699 122.820 0.175 0.000 2.119 35 A HA 0.407 4.727 4.320 0.000 0.000 0.217 35 A C 1.172 178.788 177.584 0.054 0.000 1.153 35 A CA 1.023 53.125 52.037 0.109 0.000 0.692 35 A CB -0.106 18.967 19.000 0.122 0.000 0.799 35 A HN 0.373 nan 8.150 nan 0.000 0.458 36 A N -1.690 121.164 122.820 0.056 0.000 2.609 36 A HA 0.533 4.853 4.320 0.000 0.000 0.291 36 A C -0.197 177.395 177.584 0.013 0.000 1.096 36 A CA -0.112 51.932 52.037 0.012 0.000 0.684 36 A CB 0.303 19.290 19.000 -0.023 0.000 1.282 36 A HN 0.015 nan 8.150 nan 0.000 0.412 37 D N 0.157 120.549 120.400 -0.013 0.000 2.183 37 D HA 0.151 4.791 4.640 0.000 0.000 0.205 37 D C 0.924 177.207 176.300 -0.028 0.000 0.962 37 D CA 1.774 55.764 54.000 -0.017 0.000 0.849 37 D CB 0.431 41.210 40.800 -0.035 0.000 0.978 37 D HN 0.701 nan 8.370 nan 0.000 0.488 38 G N -0.365 108.407 108.800 -0.047 0.000 2.574 38 G HA2 0.534 4.494 3.960 0.000 0.000 0.299 38 G HA3 0.534 4.494 3.960 0.000 0.000 0.299 38 G C -1.131 173.740 174.900 -0.047 0.000 1.298 38 G CA -0.388 44.679 45.100 -0.054 0.000 0.952 38 G HN 0.097 nan 8.290 nan 0.000 0.477 39 S N -1.194 114.485 115.700 -0.035 0.000 2.558 39 S HA 0.771 5.241 4.470 0.000 0.000 0.277 39 S C -0.750 173.859 174.600 0.015 0.000 1.143 39 S CA -0.332 57.867 58.200 -0.002 0.000 0.865 39 S CB 1.339 64.591 63.200 0.087 0.000 1.102 39 S HN 1.949 nan 8.310 nan 0.000 0.454 40 S N 1.063 116.780 115.700 0.029 0.000 2.546 40 S HA 0.781 5.251 4.470 0.000 0.000 0.274 40 S C -1.577 173.087 174.600 0.107 0.000 1.121 40 S CA -0.782 57.434 58.200 0.027 0.000 0.887 40 S CB 1.653 64.828 63.200 -0.041 0.000 1.094 40 S HN 1.441 nan 8.310 nan 0.000 0.474 41 Y N 3.109 123.391 120.300 -0.029 0.000 2.391 41 Y HA 0.740 5.290 4.550 0.000 0.000 0.341 41 Y C -1.015 174.831 175.900 -0.089 0.000 0.965 41 Y CA -1.127 56.953 58.100 -0.033 0.000 1.067 41 Y CB 1.969 40.421 38.460 -0.014 0.000 1.199 41 Y HN 1.084 nan 8.280 nan 0.000 0.450 42 M N 4.190 123.242 119.600 -0.912 0.000 2.277 42 M HA 0.570 5.051 4.480 0.000 0.000 0.282 42 M C -2.364 173.460 176.300 -0.793 0.000 1.074 42 M CA -0.387 54.455 55.300 -0.763 0.000 0.954 42 M CB 2.399 34.716 32.600 -0.471 0.000 1.672 42 M HN 0.546 nan 8.290 nan 0.000 0.471 43 E N 2.655 122.447 120.200 -0.680 0.000 2.145 43 E HA 0.384 4.735 4.350 0.000 0.000 0.270 43 E C -1.494 174.871 176.600 -0.391 0.000 0.906 43 E CA -0.564 55.573 56.400 -0.437 0.000 0.761 43 E CB 2.298 31.832 29.700 -0.278 0.000 1.116 43 E HN 0.777 nan 8.360 nan 0.000 0.408 44 Q N 2.492 122.150 119.800 -0.236 0.000 2.533 44 Q HA 0.371 4.711 4.340 0.000 0.000 0.251 44 Q C 0.187 176.170 176.000 -0.027 0.000 0.966 44 Q CA 0.011 55.747 55.803 -0.112 0.000 0.714 44 Q CB 0.995 29.709 28.738 -0.041 0.000 1.284 44 Q HN 0.851 nan 8.270 nan 0.000 0.478 45 G N 3.599 112.397 108.800 -0.004 0.000 2.561 45 G HA2 -0.368 3.592 3.960 0.000 0.000 0.289 45 G HA3 -0.368 3.592 3.960 0.000 0.000 0.289 45 G C 0.421 175.312 174.900 -0.015 0.000 1.169 45 G CA 0.318 45.420 45.100 0.003 0.000 0.980 45 G HN 0.640 nan 8.290 nan 0.000 0.550 46 N N 2.320 121.015 118.700 -0.008 0.000 2.398 46 N HA 0.047 4.787 4.740 0.000 0.000 0.188 46 N C 0.813 176.312 175.510 -0.019 0.000 1.122 46 N CA 0.423 53.468 53.050 -0.008 0.000 0.866 46 N CB -0.306 38.183 38.487 0.003 0.000 0.970 46 N HN 0.615 nan 8.380 nan 0.000 0.462 47 N N 0.763 119.443 118.700 -0.033 0.000 2.416 47 N HA 0.088 4.828 4.740 0.000 0.000 0.246 47 N C -0.359 175.097 175.510 -0.091 0.000 1.260 47 N CA 0.561 53.582 53.050 -0.049 0.000 0.897 47 N CB 0.534 38.991 38.487 -0.050 0.000 1.110 47 N HN -0.118 nan 8.380 nan 0.000 0.439 48 K N 2.034 122.388 120.400 -0.076 0.000 2.695 48 K HA 0.398 4.718 4.320 0.000 0.000 0.255 48 K C -1.563 175.014 176.600 -0.038 0.000 1.016 48 K CA -0.118 56.117 56.287 -0.087 0.000 0.928 48 K CB 0.967 33.490 32.500 0.039 0.000 1.235 48 K HN 0.405 nan 8.250 nan 0.000 0.467 49 I N 4.241 124.739 120.570 -0.120 0.000 2.533 49 I HA 0.434 4.604 4.170 0.000 0.000 0.290 49 I C -0.455 175.688 176.117 0.044 0.000 1.056 49 I CA -0.968 60.317 61.300 -0.025 0.000 1.057 49 I CB 1.950 39.912 38.000 -0.064 0.000 1.240 49 I HN 0.382 nan 8.210 nan 0.000 0.423 50 I N 4.967 125.629 120.570 0.154 0.000 2.353 50 I HA 0.315 4.485 4.170 0.000 0.000 0.293 50 I C -0.198 175.956 176.117 0.062 0.000 0.992 50 I CA 0.079 61.479 61.300 0.168 0.000 1.268 50 I CB 1.608 39.715 38.000 0.179 0.000 1.387 50 I HN 0.551 nan 8.210 nan 0.000 0.478 51 T N 7.343 121.899 114.554 0.004 0.000 2.824 51 T HA 0.676 5.026 4.350 0.000 0.000 0.282 51 T C -0.474 174.173 174.700 -0.088 0.000 0.993 51 T CA -0.589 61.473 62.100 -0.063 0.000 0.967 51 T CB 1.368 70.181 68.868 -0.093 0.000 0.960 51 T HN 0.261 nan 8.240 nan 0.000 0.441 52 L N 2.909 124.063 121.223 -0.115 0.000 2.439 52 L HA 0.672 5.012 4.340 0.000 0.000 0.270 52 L C -0.366 176.433 176.870 -0.118 0.000 0.972 52 L CA -1.291 53.473 54.840 -0.127 0.000 0.836 52 L CB 2.097 44.064 42.059 -0.153 0.000 1.255 52 L HN 0.526 nan 8.230 nan 0.000 0.404 53 V N 1.381 121.228 119.914 -0.111 0.000 2.347 53 V HA 0.489 4.609 4.120 0.000 0.000 0.280 53 V C -0.328 175.712 176.094 -0.091 0.000 1.021 53 V CA -0.539 61.692 62.300 -0.115 0.000 0.847 53 V CB 1.286 33.026 31.823 -0.139 0.000 0.990 53 V HN 0.634 nan 8.190 nan 0.000 0.444 54 K N 5.930 126.281 120.400 -0.082 0.000 2.231 54 K HA 0.379 4.699 4.320 0.000 0.000 0.275 54 K C 0.867 177.424 176.600 -0.073 0.000 1.105 54 K CA 0.184 56.434 56.287 -0.061 0.000 0.931 54 K CB 1.087 33.559 32.500 -0.047 0.000 1.296 54 K HN 0.968 nan 8.250 nan 0.000 0.446 55 G N 3.870 112.624 108.800 -0.076 0.000 2.413 55 G HA2 -0.038 3.922 3.960 0.000 0.000 0.300 55 G HA3 -0.038 3.922 3.960 0.000 0.000 0.300 55 G C -2.202 172.625 174.900 -0.122 0.000 1.370 55 G CA -0.672 44.361 45.100 -0.111 0.000 1.110 55 G HN 0.301 nan 8.290 nan 0.000 0.596 56 P HA 0.225 nan 4.420 nan 0.000 0.265 56 P C -0.534 176.737 177.300 -0.048 0.000 1.222 56 P CA 0.403 63.422 63.100 -0.135 0.000 0.767 56 P CB 0.389 31.980 31.700 -0.182 0.000 0.801 57 K N 1.599 121.979 120.400 -0.032 0.000 2.439 57 K HA 0.572 4.892 4.320 0.000 0.000 0.260 57 K C -0.396 176.203 176.600 -0.002 0.000 1.032 57 K CA -1.119 55.160 56.287 -0.013 0.000 0.882 57 K CB 1.439 33.928 32.500 -0.019 0.000 1.420 57 K HN 0.048 nan 8.250 nan 0.000 0.455 66 D N 2.481 122.894 120.400 0.023 0.000 2.493 66 D HA 0.227 4.867 4.640 0.000 0.000 0.240 66 D C 1.247 177.563 176.300 0.028 0.000 1.142 66 D CA 1.470 55.485 54.000 0.025 0.000 0.872 66 D CB 1.484 42.302 40.800 0.030 0.000 1.173 66 D HN 0.739 nan 8.370 nan 0.000 0.467 67 T N -0.430 114.138 114.554 0.024 0.000 3.043 67 T HA 0.003 4.353 4.350 0.000 0.000 0.263 67 T C 1.979 176.694 174.700 0.025 0.000 1.094 67 T CA 0.828 62.942 62.100 0.023 0.000 1.127 67 T CB -0.235 68.643 68.868 0.018 0.000 0.905 67 T HN 0.301 nan 8.240 nan 0.000 0.490 68 S N 1.232 116.948 115.700 0.027 0.000 2.414 68 S HA 0.231 4.701 4.470 0.000 0.000 0.227 68 S C 1.127 175.749 174.600 0.038 0.000 1.022 68 S CA 0.329 58.546 58.200 0.029 0.000 0.958 68 S CB -0.011 63.206 63.200 0.028 0.000 0.797 68 S HN 0.473 nan 8.310 nan 0.000 0.493 69 K N -0.910 119.517 120.400 0.045 0.000 2.372 69 K HA 0.734 5.054 4.320 0.000 0.000 0.251 69 K C -1.013 175.631 176.600 0.072 0.000 1.055 69 K CA -0.801 55.523 56.287 0.062 0.000 0.879 69 K CB 1.933 34.469 32.500 0.061 0.000 1.384 69 K HN 0.172 nan 8.250 nan 0.000 0.465 70 A N 1.039 123.916 122.820 0.095 0.000 2.282 70 A HA 0.643 4.963 4.320 0.000 0.000 0.319 70 A C -0.630 176.988 177.584 0.056 0.000 1.121 70 A CA -0.650 51.438 52.037 0.085 0.000 0.836 70 A CB 0.331 19.402 19.000 0.118 0.000 1.146 70 A HN 0.519 nan 8.150 nan 0.000 0.494 71 L N 1.277 122.519 121.223 0.033 0.000 2.317 71 L HA 0.526 4.866 4.340 0.000 0.000 0.281 71 L C -0.676 176.198 176.870 0.008 0.000 1.024 71 L CA -0.736 54.117 54.840 0.023 0.000 0.810 71 L CB 1.391 43.459 42.059 0.015 0.000 1.240 71 L HN 0.631 nan 8.230 nan 0.000 0.427 72 L N 3.242 124.473 121.223 0.013 0.000 2.330 72 L HA 0.532 4.872 4.340 0.000 0.000 0.271 72 L C -1.003 175.865 176.870 -0.003 0.000 1.013 72 L CA -0.112 54.728 54.840 0.001 0.000 0.816 72 L CB 1.873 43.949 42.059 0.028 0.000 1.287 72 L HN 0.578 nan 8.230 nan 0.000 0.435 73 N N 2.664 121.350 118.700 -0.024 0.000 2.478 73 N HA 0.680 5.420 4.740 0.000 0.000 0.291 73 N C -1.248 174.233 175.510 -0.048 0.000 1.090 73 N CA -0.433 52.601 53.050 -0.028 0.000 0.911 73 N CB 2.024 40.491 38.487 -0.033 0.000 1.546 73 N HN 0.587 nan 8.380 nan 0.000 0.500 74 V N 0.122 120.011 119.914 -0.041 0.000 2.435 74 V HA 0.850 4.970 4.120 0.000 0.000 0.290 74 V C 0.202 176.257 176.094 -0.066 0.000 1.030 74 V CA -0.359 61.902 62.300 -0.065 0.000 0.881 74 V CB 1.265 33.057 31.823 -0.051 0.000 0.983 74 V HN 0.736 nan 8.190 nan 0.000 0.445 75 S N 3.451 119.095 115.700 -0.094 0.000 2.596 75 S HA 0.706 5.176 4.470 0.000 0.000 0.318 75 S C -0.618 173.899 174.600 -0.139 0.000 1.097 75 S CA -0.330 57.809 58.200 -0.102 0.000 1.080 75 S CB 1.436 64.572 63.200 -0.107 0.000 0.991 75 S HN 2.119 nan 8.310 nan 0.000 0.471 76 V N 3.456 123.304 119.914 -0.110 0.000 2.384 76 V HA 0.698 4.818 4.120 0.000 0.000 0.287 76 V C -0.632 175.400 176.094 -0.105 0.000 1.020 76 V CA -0.751 61.478 62.300 -0.117 0.000 0.850 76 V CB 0.976 32.756 31.823 -0.071 0.000 0.987 76 V HN 0.857 nan 8.190 nan 0.000 0.436 77 N N 5.317 123.932 118.700 -0.141 0.000 2.400 77 N HA 0.610 5.350 4.740 0.000 0.000 0.288 77 N C -0.878 174.627 175.510 -0.007 0.000 1.024 77 N CA -0.513 52.496 53.050 -0.068 0.000 0.894 77 N CB 1.389 39.840 38.487 -0.060 0.000 1.173 77 N HN 0.661 nan 8.380 nan 0.000 0.487 78 I N 2.390 122.965 120.570 0.009 0.000 2.566 78 I HA 0.310 4.480 4.170 0.000 0.000 0.303 78 I C 0.621 176.761 176.117 0.038 0.000 0.983 78 I CA -0.485 60.829 61.300 0.023 0.000 1.235 78 I CB 1.201 39.209 38.000 0.013 0.000 1.386 78 I HN 0.604 nan 8.210 nan 0.000 0.494 95 R N 0.543 121.044 120.500 0.001 0.000 2.056 95 R HA 0.249 4.589 4.340 0.000 0.000 0.227 95 R C 2.917 179.219 176.300 0.002 0.000 1.149 95 R CA 3.876 59.977 56.100 0.002 0.000 0.937 95 R CB -1.804 28.498 30.300 0.003 0.000 0.835 95 R HN 1.149 nan 8.270 nan 0.000 0.430 96 R N 0.394 120.896 120.500 0.003 0.000 2.133 96 R HA -0.020 4.320 4.340 0.000 0.000 0.247 96 R C 2.638 178.939 176.300 0.002 0.000 1.151 96 R CA 1.919 58.021 56.100 0.004 0.000 0.971 96 R CB -1.840 28.463 30.300 0.005 0.000 0.866 96 R HN 0.476 nan 8.270 nan 0.000 0.447 97 V N 0.246 120.160 119.914 -0.000 0.000 2.244 97 V HA -0.086 4.034 4.120 0.000 0.000 0.244 97 V C 3.076 179.167 176.094 -0.004 0.000 1.042 97 V CA 2.260 64.558 62.300 -0.004 0.000 1.006 97 V CB -0.339 31.479 31.823 -0.008 0.000 0.641 97 V HN 0.698 nan 8.190 nan 0.000 0.446 98 L N -0.887 120.334 121.223 -0.003 0.000 2.127 98 L HA -0.198 4.143 4.340 0.000 0.000 0.211 98 L C 2.263 179.134 176.870 0.002 0.000 1.089 98 L CA 2.906 57.745 54.840 -0.002 0.000 0.757 98 L CB -1.496 40.563 42.059 -0.001 0.000 0.899 98 L HN 0.566 nan 8.230 nan 0.000 0.434 99 E N -0.250 119.952 120.200 0.004 0.000 2.007 99 E HA -0.182 4.168 4.350 0.000 0.000 0.194 99 E C 2.300 178.907 176.600 0.011 0.000 0.999 99 E CA 1.435 57.839 56.400 0.008 0.000 0.811 99 E CB -0.162 29.542 29.700 0.007 0.000 0.762 99 E HN 0.716 nan 8.360 nan 0.000 0.450 100 I N 1.136 121.711 120.570 0.010 0.000 2.113 100 I HA -0.387 3.783 4.170 0.000 0.000 0.242 100 I C 2.604 178.731 176.117 0.017 0.000 1.064 100 I CA 1.702 63.010 61.300 0.014 0.000 1.320 100 I CB -0.986 37.019 38.000 0.007 0.000 1.028 100 I HN 0.296 nan 8.210 nan 0.000 0.406 101 Q N 0.255 120.058 119.800 0.006 0.000 1.985 101 Q HA -0.262 4.078 4.340 0.000 0.000 0.207 101 Q C 2.258 178.270 176.000 0.020 0.000 0.996 101 Q CA 3.357 59.163 55.803 0.005 0.000 0.851 101 Q CB -0.245 28.488 28.738 -0.008 0.000 0.921 101 Q HN 0.699 nan 8.270 nan 0.000 0.418 102 T N -2.501 112.063 114.554 0.018 0.000 2.962 102 T HA -0.045 4.305 4.350 0.000 0.000 0.270 102 T C 1.959 176.679 174.700 0.034 0.000 1.088 102 T CA 1.370 63.483 62.100 0.023 0.000 1.127 102 T CB -0.160 68.718 68.868 0.016 0.000 0.883 102 T HN 0.057 nan 8.240 nan 0.000 0.493 103 S N 1.139 116.860 115.700 0.034 0.000 2.368 103 S HA 0.138 4.608 4.470 0.000 0.000 0.225 103 S C 1.862 176.505 174.600 0.071 0.000 1.030 103 S CA 1.107 59.331 58.200 0.040 0.000 0.999 103 S CB -0.426 62.794 63.200 0.033 0.000 0.844 103 S HN 0.477 nan 8.310 nan 0.000 0.459 104 L N 0.646 121.927 121.223 0.097 0.000 2.131 104 L HA -0.010 4.330 4.340 0.000 0.000 0.206 104 L C 2.263 179.270 176.870 0.228 0.000 1.087 104 L CA 0.558 55.512 54.840 0.191 0.000 0.767 104 L CB -0.498 41.649 42.059 0.146 0.000 0.917 104 L HN 0.170 nan 8.230 nan 0.000 0.441 105 V N -0.165 119.823 119.914 0.124 0.000 2.332 105 V HA -0.301 3.819 4.120 0.000 0.000 0.248 105 V C 2.693 178.857 176.094 0.117 0.000 1.055 105 V CA 1.711 64.077 62.300 0.111 0.000 1.038 105 V CB -0.594 31.264 31.823 0.058 0.000 0.651 105 V HN 0.403 nan 8.190 nan 0.000 0.450 106 R N -0.861 119.688 120.500 0.082 0.000 2.082 106 R HA -0.156 4.184 4.340 0.000 0.000 0.234 106 R C 2.403 178.727 176.300 0.040 0.000 1.136 106 R CA 2.002 58.134 56.100 0.053 0.000 0.935 106 R CB -0.420 29.899 30.300 0.031 0.000 0.842 106 R HN 0.438 nan 8.270 nan 0.000 0.430 107 M N -0.503 119.109 119.600 0.019 0.000 2.163 107 M HA -0.236 4.244 4.480 0.000 0.000 0.258 107 M C 1.999 178.212 176.300 -0.145 0.000 1.071 107 M CA 2.003 57.234 55.300 -0.115 0.000 1.093 107 M CB -0.483 31.978 32.600 -0.232 0.000 1.285 107 M HN 0.085 nan 8.290 nan 0.000 0.420 108 F N -0.039 119.934 119.950 0.038 0.000 2.748 108 F HA -0.050 4.477 4.527 0.000 0.000 0.299 108 F C 2.165 177.995 175.800 0.051 0.000 1.154 108 F CA 0.632 58.657 58.000 0.041 0.000 1.446 108 F CB -0.339 38.670 39.000 0.014 0.000 1.112 108 F HN 0.230 nan 8.300 nan 0.000 0.584 109 E N 0.667 120.971 120.200 0.174 0.000 2.028 109 E HA -0.209 4.141 4.350 0.000 0.000 0.191 109 E C 2.632 179.317 176.600 0.141 0.000 0.988 109 E CA 1.527 58.007 56.400 0.133 0.000 0.799 109 E CB -0.137 29.620 29.700 0.096 0.000 0.755 109 E HN 0.384 nan 8.360 nan 0.000 0.447 110 K N 1.383 121.847 120.400 0.107 0.000 2.063 110 K HA -0.208 4.112 4.320 0.000 0.000 0.208 110 K C 1.517 178.283 176.600 0.276 0.000 1.048 110 K CA 1.900 58.268 56.287 0.134 0.000 0.928 110 K CB -1.170 31.356 32.500 0.044 0.000 0.713 110 K HN 0.197 nan 8.250 nan 0.000 0.442 111 N N -0.209 118.606 118.700 0.192 0.000 2.251 111 N HA -0.050 4.690 4.740 0.000 0.000 0.181 111 N C 0.018 175.636 175.510 0.181 0.000 1.019 111 N CA 0.605 53.803 53.050 0.247 0.000 0.862 111 N CB 0.152 38.644 38.487 0.007 0.000 0.992 111 N HN 0.264 nan 8.380 nan 0.000 0.429 112 V N 2.572 122.575 119.914 0.149 0.000 2.811 112 V HA 0.035 4.155 4.120 0.000 0.000 0.302 112 V C 0.783 176.840 176.094 -0.062 0.000 1.063 112 V CA 0.247 62.575 62.300 0.047 0.000 1.088 112 V CB 1.434 33.316 31.823 0.098 0.000 0.982 112 V HN 0.239 nan 8.190 nan 0.000 0.485 113 M N 5.133 124.632 119.600 -0.168 0.000 3.436 113 M HA 0.193 4.673 4.480 0.000 0.000 0.240 113 M C 0.769 177.121 176.300 0.086 0.000 1.469 113 M CA 0.083 55.263 55.300 -0.199 0.000 1.622 113 M CB -0.362 32.033 32.600 -0.342 0.000 1.098 113 M HN 0.584 nan 8.290 nan 0.000 0.568 114 L N 0.690 121.990 121.223 0.129 0.000 2.353 114 L HA -0.182 4.158 4.340 0.000 0.000 0.220 114 L C 1.358 178.307 176.870 0.132 0.000 1.133 114 L CA 1.109 56.054 54.840 0.176 0.000 0.798 114 L CB -0.578 41.558 42.059 0.129 0.000 0.922 114 L HN 0.612 nan 8.230 nan 0.000 0.445 115 N N -0.320 118.426 118.700 0.077 0.000 2.515 115 N HA -0.022 4.718 4.740 0.000 0.000 0.185 115 N C 1.783 177.260 175.510 -0.055 0.000 1.109 115 N CA 1.022 54.091 53.050 0.031 0.000 0.903 115 N CB -0.153 38.364 38.487 0.050 0.000 0.969 115 N HN 0.369 nan 8.380 nan 0.000 0.450 116 I N -1.103 119.364 120.570 -0.173 0.000 2.876 116 I HA 0.116 4.286 4.170 0.000 0.000 0.264 116 I C 0.045 175.831 176.117 -0.550 0.000 1.204 116 I CA 0.904 61.936 61.300 -0.446 0.000 1.485 116 I CB -0.925 36.631 38.000 -0.740 0.000 1.103 116 I HN 0.057 nan 8.210 nan 0.000 0.446 117 Y N 2.927 123.223 120.300 -0.007 0.000 2.837 117 Y HA 0.492 5.042 4.550 0.000 0.000 0.356 117 Y C -2.523 173.378 175.900 0.002 0.000 1.035 117 Y CA -3.946 54.152 58.100 -0.004 0.000 1.165 117 Y CB 0.063 38.518 38.460 -0.008 0.000 1.147 117 Y HN 0.195 nan 8.280 nan 0.000 0.628 118 P HA 0.160 nan 4.420 nan 0.000 0.274 118 P C 0.562 177.902 177.300 0.067 0.000 1.256 118 P CA 0.096 63.235 63.100 0.065 0.000 0.795 118 P CB 0.780 32.499 31.700 0.032 0.000 1.038 119 R N -2.351 118.179 120.500 0.049 0.000 3.416 119 R HA -0.129 4.211 4.340 0.000 0.000 0.263 119 R C 0.190 176.515 176.300 0.041 0.000 1.053 119 R CA 1.609 57.732 56.100 0.039 0.000 0.705 119 R CB -3.132 27.186 30.300 0.031 0.000 1.124 119 R HN 0.842 nan 8.270 nan 0.000 0.444 120 T N -1.485 113.096 114.554 0.046 0.000 2.853 120 T HA 0.719 5.069 4.350 0.000 0.000 0.311 120 T C -0.880 173.831 174.700 0.018 0.000 1.307 120 T CA 0.316 62.439 62.100 0.038 0.000 1.019 120 T CB 1.873 70.783 68.868 0.070 0.000 1.264 120 T HN 1.152 nan 8.240 nan 0.000 0.497 121 V N 3.009 122.920 119.914 -0.005 0.000 2.604 121 V HA 0.674 4.794 4.120 0.000 0.000 0.305 121 V C -0.532 175.529 176.094 -0.054 0.000 1.043 121 V CA -0.908 61.380 62.300 -0.021 0.000 0.888 121 V CB 1.632 33.444 31.823 -0.018 0.000 0.995 121 V HN 0.796 nan 8.190 nan 0.000 0.429 122 I N 2.888 123.418 120.570 -0.067 0.000 2.355 122 I HA 0.436 4.606 4.170 0.000 0.000 0.288 122 I C -0.967 175.102 176.117 -0.080 0.000 0.999 122 I CA -0.173 61.066 61.300 -0.101 0.000 1.163 122 I CB 1.541 39.460 38.000 -0.136 0.000 1.316 122 I HN 0.561 nan 8.210 nan 0.000 0.454 123 D N 7.711 128.063 120.400 -0.080 0.000 2.349 123 D HA 0.453 5.093 4.640 0.000 0.000 0.232 123 D C -0.202 176.041 176.300 -0.096 0.000 1.071 123 D CA -0.060 53.895 54.000 -0.075 0.000 0.832 123 D CB 1.874 42.638 40.800 -0.060 0.000 1.086 123 D HN 0.291 nan 8.370 nan 0.000 0.504 124 I N 2.275 122.780 120.570 -0.109 0.000 2.307 124 I HA 0.164 4.334 4.170 0.000 0.000 0.289 124 I C 0.258 176.294 176.117 -0.134 0.000 1.021 124 I CA -0.389 60.828 61.300 -0.138 0.000 1.224 124 I CB 0.919 38.816 38.000 -0.173 0.000 1.376 124 I HN 0.057 nan 8.210 nan 0.000 0.470 125 E N 7.162 127.279 120.200 -0.139 0.000 2.114 125 E HA 0.497 4.847 4.350 0.000 0.000 0.266 125 E C -0.782 175.688 176.600 -0.216 0.000 0.896 125 E CA -0.408 55.888 56.400 -0.175 0.000 0.750 125 E CB 1.755 31.370 29.700 -0.141 0.000 1.121 125 E HN 0.470 nan 8.360 nan 0.000 0.413 126 I N 2.721 123.136 120.570 -0.258 0.000 2.498 126 I HA 0.316 4.486 4.170 0.000 0.000 0.301 126 I C -0.040 175.848 176.117 -0.381 0.000 0.984 126 I CA -0.810 60.357 61.300 -0.223 0.000 1.204 126 I CB 1.039 38.953 38.000 -0.142 0.000 1.362 126 I HN 0.410 nan 8.210 nan 0.000 0.471 127 H N 4.885 123.931 119.070 -0.041 0.000 2.800 127 H HA 0.292 4.848 4.556 0.000 0.000 0.322 127 H C -1.012 174.314 175.328 -0.005 0.000 0.979 127 H CA -0.516 55.520 56.048 -0.020 0.000 1.277 127 H CB 2.127 31.880 29.762 -0.016 0.000 1.484 127 H HN 0.217 nan 8.280 nan 0.000 0.512 128 V N 6.042 126.003 119.914 0.079 0.000 2.356 128 V HA 0.015 4.135 4.120 0.000 0.000 0.258 128 V C 1.664 177.797 176.094 0.065 0.000 1.065 128 V CA 0.027 62.358 62.300 0.053 0.000 0.935 128 V CB 0.336 32.170 31.823 0.019 0.000 1.061 128 V HN 0.703 nan 8.190 nan 0.000 0.484 129 L N 2.881 124.149 121.223 0.075 0.000 2.109 129 L HA 0.183 4.523 4.340 0.000 0.000 0.207 129 L C 1.051 177.948 176.870 0.046 0.000 1.086 129 L CA 1.179 56.060 54.840 0.069 0.000 0.760 129 L CB 0.111 42.229 42.059 0.098 0.000 0.910 129 L HN 0.694 nan 8.230 nan 0.000 0.437 130 E N -0.017 120.204 120.200 0.035 0.000 2.372 130 E HA 0.296 4.646 4.350 0.000 0.000 0.279 130 E C -1.617 174.989 176.600 0.010 0.000 0.946 130 E CA -0.648 55.765 56.400 0.022 0.000 0.769 130 E CB 1.744 31.457 29.700 0.023 0.000 1.230 130 E HN 0.150 nan 8.360 nan 0.000 0.442 131 Q N 2.365 122.170 119.800 0.009 0.000 2.331 131 Q HA 0.543 4.883 4.340 0.000 0.000 0.272 131 Q C -1.397 174.607 176.000 0.008 0.000 1.062 131 Q CA -0.902 54.904 55.803 0.005 0.000 0.806 131 Q CB 2.249 30.991 28.738 0.007 0.000 1.312 131 Q HN 0.360 nan 8.270 nan 0.000 0.431 132 D N 1.384 121.788 120.400 0.007 0.000 3.220 132 D HA 0.326 4.966 4.640 0.000 0.000 0.309 132 D C -0.636 175.672 176.300 0.013 0.000 1.276 132 D CA 0.920 54.926 54.000 0.010 0.000 0.736 132 D CB 0.501 41.307 40.800 0.009 0.000 1.304 132 D HN 1.044 nan 8.370 nan 0.000 0.582 133 G N -0.267 108.542 108.800 0.014 0.000 2.895 133 G HA2 0.426 4.386 3.960 0.000 0.000 0.686 133 G HA3 0.426 4.386 3.960 0.000 0.000 0.686 133 G C 0.728 175.639 174.900 0.018 0.000 1.108 133 G CA -0.093 45.017 45.100 0.017 0.000 0.761 133 G HN 1.225 nan 8.290 nan 0.000 0.611 134 G N -0.344 108.468 108.800 0.019 0.000 2.323 134 G HA2 -0.008 3.952 3.960 0.000 0.000 0.292 134 G HA3 -0.008 3.952 3.960 0.000 0.000 0.292 134 G C 1.656 176.569 174.900 0.021 0.000 1.040 134 G CA 1.506 46.619 45.100 0.021 0.000 0.942 134 G HN 2.442 nan 8.290 nan 0.000 0.506 135 I N -3.464 117.116 120.570 0.016 0.000 2.179 135 I HA -0.064 4.106 4.170 0.000 0.000 0.242 135 I C 2.680 178.808 176.117 0.019 0.000 1.088 135 I CA 2.221 63.528 61.300 0.012 0.000 1.357 135 I CB -1.525 36.479 38.000 0.006 0.000 1.051 135 I HN 0.517 nan 8.210 nan 0.000 0.409 136 M N 2.954 122.568 119.600 0.022 0.000 2.110 136 M HA -0.053 4.427 4.480 0.000 0.000 0.257 136 M C 2.304 178.631 176.300 0.044 0.000 1.071 136 M CA 2.487 57.805 55.300 0.031 0.000 1.096 136 M CB -1.558 31.059 32.600 0.028 0.000 1.300 136 M HN 0.410 nan 8.290 nan 0.000 0.411 137 G N -1.400 107.424 108.800 0.041 0.000 2.476 137 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 137 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 137 G C 1.583 176.524 174.900 0.068 0.000 1.164 137 G CA 1.249 46.380 45.100 0.051 0.000 0.768 137 G HN 0.555 nan 8.290 nan 0.000 0.560 138 S N 0.248 115.981 115.700 0.055 0.000 2.383 138 S HA -0.043 4.427 4.470 0.000 0.000 0.229 138 S C 2.341 176.959 174.600 0.030 0.000 1.030 138 S CA 0.981 59.209 58.200 0.047 0.000 1.002 138 S CB -0.231 62.973 63.200 0.006 0.000 0.829 138 S HN 0.324 nan 8.310 nan 0.000 0.467 139 L N 0.795 122.034 121.223 0.026 0.000 2.017 139 L HA -0.111 4.229 4.340 0.000 0.000 0.208 139 L C 2.141 179.033 176.870 0.035 0.000 1.073 139 L CA 1.180 56.026 54.840 0.011 0.000 0.745 139 L CB -0.527 41.540 42.059 0.013 0.000 0.894 139 L HN 0.297 nan 8.230 nan 0.000 0.432 140 I N -0.056 120.576 120.570 0.103 0.000 2.163 140 I HA -0.336 3.834 4.170 0.000 0.000 0.243 140 I C 2.216 178.434 176.117 0.167 0.000 1.085 140 I CA 1.292 62.716 61.300 0.207 0.000 1.347 140 I CB -0.494 37.632 38.000 0.211 0.000 1.044 140 I HN 0.372 nan 8.210 nan 0.000 0.408 141 N N 1.144 119.923 118.700 0.130 0.000 2.084 141 N HA -0.125 4.615 4.740 0.000 0.000 0.190 141 N C 1.956 177.507 175.510 0.068 0.000 1.030 141 N CA 1.622 54.757 53.050 0.143 0.000 0.849 141 N CB -0.998 37.636 38.487 0.246 0.000 1.012 141 N HN 0.451 nan 8.380 nan 0.000 0.423 142 G N 2.042 110.847 108.800 0.009 0.000 2.529 142 G HA2 -0.230 3.730 3.960 0.000 0.000 0.219 142 G HA3 -0.230 3.730 3.960 0.000 0.000 0.219 142 G C 1.675 176.514 174.900 -0.101 0.000 1.177 142 G CA 0.750 45.814 45.100 -0.060 0.000 0.773 142 G HN 0.275 nan 8.290 nan 0.000 0.573 143 I N 0.526 121.004 120.570 -0.153 0.000 2.127 143 I HA -0.198 3.972 4.170 0.000 0.000 0.241 143 I C 3.056 178.997 176.117 -0.293 0.000 1.075 143 I CA 1.657 62.762 61.300 -0.325 0.000 1.334 143 I CB -0.677 36.929 38.000 -0.657 0.000 1.040 143 I HN 0.125 nan 8.210 nan 0.000 0.405 144 T N 1.454 115.928 114.554 -0.134 0.000 2.699 144 T HA -0.202 4.148 4.350 0.000 0.000 0.268 144 T C 1.917 176.539 174.700 -0.131 0.000 1.036 144 T CA 1.472 63.553 62.100 -0.032 0.000 1.147 144 T CB -0.376 68.549 68.868 0.095 0.000 0.862 144 T HN 0.238 nan 8.240 nan 0.000 0.446 145 L N 0.554 121.718 121.223 -0.099 0.000 2.017 145 L HA -0.090 4.250 4.340 0.000 0.000 0.208 145 L C 3.095 179.889 176.870 -0.127 0.000 1.073 145 L CA 1.291 56.067 54.840 -0.106 0.000 0.745 145 L CB -0.763 41.262 42.059 -0.056 0.000 0.894 145 L HN 0.246 nan 8.230 nan 0.000 0.432 146 A N 0.091 122.834 122.820 -0.128 0.000 1.948 146 A HA -0.204 4.116 4.320 0.000 0.000 0.220 146 A C 2.242 179.742 177.584 -0.140 0.000 1.177 146 A CA 1.698 53.659 52.037 -0.128 0.000 0.636 146 A CB -0.702 18.214 19.000 -0.140 0.000 0.815 146 A HN 0.387 nan 8.150 nan 0.000 0.449 147 L N -0.932 120.193 121.223 -0.164 0.000 2.095 147 L HA -0.132 4.208 4.340 0.000 0.000 0.204 147 L C 2.648 179.442 176.870 -0.126 0.000 1.080 147 L CA 0.875 55.627 54.840 -0.146 0.000 0.759 147 L CB -0.478 41.497 42.059 -0.139 0.000 0.914 147 L HN 0.322 nan 8.230 nan 0.000 0.439 148 I N -0.153 120.319 120.570 -0.163 0.000 2.264 148 I HA -0.281 3.889 4.170 0.000 0.000 0.248 148 I C 2.322 178.380 176.117 -0.098 0.000 1.111 148 I CA 1.675 62.880 61.300 -0.158 0.000 1.382 148 I CB -0.993 36.855 38.000 -0.253 0.000 1.060 148 I HN 0.436 nan 8.210 nan 0.000 0.418 149 D N 0.751 121.084 120.400 -0.111 0.000 2.117 149 D HA -0.117 4.523 4.640 0.000 0.000 0.198 149 D C 2.170 178.429 176.300 -0.067 0.000 0.982 149 D CA 1.443 55.386 54.000 -0.095 0.000 0.828 149 D CB -0.278 40.453 40.800 -0.115 0.000 0.967 149 D HN 0.368 nan 8.370 nan 0.000 0.464 150 A N -0.296 122.478 122.820 -0.077 0.000 2.139 150 A HA 0.089 4.409 4.320 0.000 0.000 0.221 150 A C 2.019 179.573 177.584 -0.049 0.000 1.159 150 A CA 1.811 53.805 52.037 -0.072 0.000 0.662 150 A CB -1.082 17.854 19.000 -0.106 0.000 0.796 150 A HN 0.583 nan 8.150 nan 0.000 0.463 151 G N -1.531 107.250 108.800 -0.031 0.000 2.168 151 G HA2 -0.271 3.689 3.960 0.000 0.000 0.257 151 G HA3 -0.271 3.689 3.960 0.000 0.000 0.257 151 G C 0.158 175.073 174.900 0.025 0.000 0.997 151 G CA 0.464 45.569 45.100 0.008 0.000 0.708 151 G HN 0.550 nan 8.290 nan 0.000 0.520 152 I N 1.295 121.847 120.570 -0.031 0.000 2.529 152 I HA 0.250 4.420 4.170 0.000 0.000 0.284 152 I C 0.920 177.077 176.117 0.068 0.000 1.082 152 I CA -0.111 61.161 61.300 -0.046 0.000 1.406 152 I CB 1.243 39.129 38.000 -0.191 0.000 1.405 152 I HN 0.094 nan 8.210 nan 0.000 0.548 153 S N 7.726 123.553 115.700 0.211 0.000 2.565 153 S HA 0.627 5.097 4.470 0.000 0.000 0.274 153 S C -0.202 174.417 174.600 0.031 0.000 1.309 153 S CA -0.575 57.700 58.200 0.125 0.000 1.043 153 S CB 0.780 64.039 63.200 0.098 0.000 0.939 153 S HN 0.516 nan 8.310 nan 0.000 0.504 154 M N 0.776 120.371 119.600 -0.009 0.000 2.622 154 M HA 0.525 5.005 4.480 0.000 0.000 0.276 154 M C -0.754 175.498 176.300 -0.081 0.000 1.265 154 M CA -0.746 54.497 55.300 -0.096 0.000 0.850 154 M CB 0.785 33.433 32.600 0.080 0.000 1.720 154 M HN 0.367 nan 8.290 nan 0.000 0.465 155 F N 0.660 120.684 119.950 0.123 0.000 2.014 155 F HA 0.037 4.564 4.527 0.000 0.000 0.295 155 F C 1.384 177.233 175.800 0.083 0.000 1.145 155 F CA 1.765 59.813 58.000 0.080 0.000 1.178 155 F CB -0.281 38.746 39.000 0.045 0.000 0.972 155 F HN 0.634 nan 8.300 nan 0.000 0.476 156 D N -2.929 117.645 120.400 0.290 0.000 2.727 156 D HA 0.202 4.842 4.640 0.000 0.000 0.264 156 D C -1.292 175.243 176.300 0.392 0.000 1.101 156 D CA -0.622 53.500 54.000 0.203 0.000 1.122 156 D CB 1.087 41.953 40.800 0.111 0.000 1.390 156 D HN -0.035 nan 8.370 nan 0.000 0.606 157 Y N 0.954 121.301 120.300 0.078 0.000 2.367 157 Y HA 0.357 4.907 4.550 0.000 0.000 0.342 157 Y C 0.386 176.324 175.900 0.063 0.000 0.979 157 Y CA -0.799 57.351 58.100 0.084 0.000 1.161 157 Y CB 1.045 39.549 38.460 0.074 0.000 1.155 157 Y HN 0.023 nan 8.280 nan 0.000 0.503 158 I N 4.219 124.910 120.570 0.202 0.000 2.371 158 I HA 0.123 4.293 4.170 0.000 0.000 0.290 158 I C 0.132 176.323 176.117 0.123 0.000 1.028 158 I CA -0.133 61.217 61.300 0.083 0.000 1.345 158 I CB 1.025 38.967 38.000 -0.098 0.000 1.407 158 I HN 0.533 nan 8.210 nan 0.000 0.501 159 S N 4.350 120.097 115.700 0.078 0.000 2.578 159 S HA 0.860 5.330 4.470 0.000 0.000 0.301 159 S C -0.277 174.337 174.600 0.024 0.000 1.091 159 S CA -0.722 57.514 58.200 0.061 0.000 1.032 159 S CB 2.142 65.360 63.200 0.031 0.000 1.064 159 S HN 0.765 nan 8.310 nan 0.000 0.508 160 G N 0.467 109.291 108.800 0.039 0.000 2.481 160 G HA2 0.787 4.747 3.960 0.000 0.000 0.315 160 G HA3 0.787 4.747 3.960 0.000 0.000 0.315 160 G C -1.387 173.522 174.900 0.015 0.000 1.231 160 G CA -0.949 44.167 45.100 0.028 0.000 0.968 160 G HN 0.963 nan 8.290 nan 0.000 0.482 161 I N -0.204 120.367 120.570 0.002 0.000 2.897 161 I HA 0.464 4.634 4.170 0.000 0.000 0.299 161 I C -0.876 175.241 176.117 -0.001 0.000 1.527 161 I CA -0.800 60.498 61.300 -0.003 0.000 0.979 161 I CB 2.324 40.305 38.000 -0.032 0.000 1.360 161 I HN 0.709 nan 8.210 nan 0.000 0.495 162 S N 4.333 120.035 115.700 0.004 0.000 2.532 162 S HA 0.885 5.355 4.470 0.000 0.000 0.301 162 S C -1.065 173.539 174.600 0.007 0.000 1.083 162 S CA -0.643 57.562 58.200 0.007 0.000 1.025 162 S CB 2.101 65.310 63.200 0.015 0.000 1.056 162 S HN 0.387 nan 8.310 nan 0.000 0.494 163 V N 1.083 121.003 119.914 0.011 0.000 2.823 163 V HA 0.883 5.003 4.120 0.000 0.000 0.312 163 V C 0.606 176.715 176.094 0.026 0.000 1.072 163 V CA -0.460 61.852 62.300 0.020 0.000 0.937 163 V CB 2.026 33.864 31.823 0.025 0.000 1.013 163 V HN 1.194 nan 8.190 nan 0.000 0.430 164 G N 1.613 110.433 108.800 0.034 0.000 2.498 164 G HA2 0.654 4.614 3.960 0.000 0.000 0.312 164 G HA3 0.654 4.614 3.960 0.000 0.000 0.312 164 G C -1.822 173.104 174.900 0.043 0.000 1.230 164 G CA -0.689 44.433 45.100 0.037 0.000 0.968 164 G HN 0.539 nan 8.290 nan 0.000 0.481 165 L N 1.460 122.707 121.223 0.039 0.000 2.276 165 L HA 0.510 4.850 4.340 0.000 0.000 0.286 165 L C -1.230 175.673 176.870 0.055 0.000 1.024 165 L CA -1.161 53.698 54.840 0.031 0.000 0.826 165 L CB 0.831 42.893 42.059 0.004 0.000 1.211 165 L HN 0.498 nan 8.230 nan 0.000 0.422 166 Y N 5.894 126.143 120.300 -0.084 0.000 2.404 166 Y HA 0.309 4.859 4.550 0.000 0.000 0.344 166 Y C 1.016 176.868 175.900 -0.080 0.000 0.970 166 Y CA 0.243 58.291 58.100 -0.086 0.000 1.180 166 Y CB 0.218 38.582 38.460 -0.160 0.000 1.138 166 Y HN 0.922 nan 8.280 nan 0.000 0.510 167 D N 2.330 122.447 120.400 -0.472 0.000 4.049 167 D HA -0.343 4.297 4.640 0.000 0.000 0.154 167 D C 0.782 176.990 176.300 -0.154 0.000 0.764 167 D CA 2.670 56.466 54.000 -0.340 0.000 1.058 167 D CB -0.784 39.762 40.800 -0.422 0.000 0.472 167 D HN 0.611 nan 8.370 nan 0.000 0.449 168 T N -0.175 114.314 114.554 -0.109 0.000 3.069 168 T HA 0.233 4.583 4.350 0.000 0.000 0.252 168 T C -0.098 174.551 174.700 -0.085 0.000 1.053 168 T CA 0.902 62.955 62.100 -0.078 0.000 0.964 168 T CB 0.108 68.936 68.868 -0.067 0.000 1.005 168 T HN 0.287 nan 8.240 nan 0.000 0.532 169 T N 4.056 118.562 114.554 -0.080 0.000 2.770 169 T HA 0.436 4.786 4.350 0.000 0.000 0.283 169 T C -2.852 171.799 174.700 -0.081 0.000 0.988 169 T CA -1.662 60.353 62.100 -0.143 0.000 0.957 169 T CB 1.819 70.549 68.868 -0.231 0.000 0.930 169 T HN -0.099 nan 8.240 nan 0.000 0.443 170 P HA 0.307 nan 4.420 nan 0.000 0.276 170 P C -0.819 176.570 177.300 0.150 0.000 1.230 170 P CA -0.404 62.749 63.100 0.088 0.000 0.776 170 P CB 0.495 32.296 31.700 0.168 0.000 0.888 171 L N 3.956 125.223 121.223 0.075 0.000 2.305 171 L HA 0.305 4.645 4.340 0.000 0.000 0.284 171 L C 1.300 178.204 176.870 0.057 0.000 1.013 171 L CA -0.738 54.140 54.840 0.063 0.000 0.819 171 L CB 1.603 43.652 42.059 -0.017 0.000 1.227 171 L HN 0.316 nan 8.230 nan 0.000 0.417 172 L N 1.594 122.841 121.223 0.039 0.000 2.552 172 L HA 0.196 4.536 4.340 0.000 0.000 0.227 172 L C 0.027 176.889 176.870 -0.013 0.000 1.146 172 L CA 1.355 56.189 54.840 -0.010 0.000 0.858 172 L CB -0.072 41.928 42.059 -0.097 0.000 0.969 172 L HN 0.635 nan 8.230 nan 0.000 0.451 173 D N -0.245 120.156 120.400 0.002 0.000 2.445 173 D HA 0.134 4.774 4.640 0.000 0.000 0.236 173 D C -0.739 175.572 176.300 0.018 0.000 1.315 173 D CA -0.092 53.912 54.000 0.007 0.000 0.924 173 D CB 0.486 41.287 40.800 0.002 0.000 1.447 173 D HN 0.161 nan 8.370 nan 0.000 0.532 174 T N 1.188 115.754 114.554 0.021 0.000 2.779 174 T HA 0.409 4.759 4.350 0.000 0.000 0.296 174 T C 0.834 175.548 174.700 0.024 0.000 0.938 174 T CA -0.804 61.310 62.100 0.024 0.000 1.119 174 T CB 0.392 69.276 68.868 0.026 0.000 0.891 174 T HN 0.374 nan 8.240 nan 0.000 0.526 175 N N 2.125 120.840 118.700 0.024 0.000 2.294 175 N HA 0.120 4.860 4.740 0.000 0.000 0.248 175 N C 1.368 176.892 175.510 0.023 0.000 1.300 175 N CA -0.285 52.779 53.050 0.022 0.000 0.925 175 N CB 0.115 38.615 38.487 0.022 0.000 1.188 175 N HN 0.467 nan 8.380 nan 0.000 0.512 176 S N -0.982 114.730 115.700 0.021 0.000 2.383 176 S HA 0.004 4.475 4.470 0.000 0.000 0.227 176 S C 1.626 176.241 174.600 0.024 0.000 1.026 176 S CA 0.620 58.833 58.200 0.021 0.000 0.981 176 S CB -0.621 62.589 63.200 0.018 0.000 0.818 176 S HN 0.481 nan 8.310 nan 0.000 0.472 177 L N 0.934 122.172 121.223 0.025 0.000 2.131 177 L HA -0.060 4.280 4.340 0.000 0.000 0.210 177 L C 2.559 179.451 176.870 0.036 0.000 1.092 177 L CA 1.351 56.208 54.840 0.029 0.000 0.759 177 L CB -0.414 41.661 42.059 0.027 0.000 0.903 177 L HN 0.364 nan 8.230 nan 0.000 0.435 178 E N -0.206 120.015 120.200 0.036 0.000 2.107 178 E HA -0.185 4.165 4.350 0.000 0.000 0.191 178 E C 2.052 178.680 176.600 0.046 0.000 0.982 178 E CA 0.868 57.294 56.400 0.043 0.000 0.809 178 E CB 0.021 29.744 29.700 0.037 0.000 0.756 178 E HN 0.507 nan 8.360 nan 0.000 0.459 179 E N 0.824 121.045 120.200 0.036 0.000 2.110 179 E HA -0.174 4.176 4.350 0.000 0.000 0.193 179 E C 1.736 178.357 176.600 0.034 0.000 0.988 179 E CA 0.779 57.199 56.400 0.032 0.000 0.804 179 E CB -0.220 29.495 29.700 0.025 0.000 0.745 179 E HN 0.331 nan 8.360 nan 0.000 0.458 180 N N 0.475 119.196 118.700 0.034 0.000 2.166 180 N HA -0.118 4.622 4.740 0.000 0.000 0.186 180 N C 1.531 177.065 175.510 0.041 0.000 1.019 180 N CA 0.850 53.920 53.050 0.033 0.000 0.856 180 N CB -0.004 38.502 38.487 0.031 0.000 0.993 180 N HN 0.057 nan 8.380 nan 0.000 0.426 181 A N 0.649 123.503 122.820 0.056 0.000 2.345 181 A HA 0.257 4.577 4.320 0.000 0.000 0.225 181 A C 0.402 178.036 177.584 0.084 0.000 1.243 181 A CA -0.100 51.982 52.037 0.074 0.000 0.875 181 A CB -0.131 18.929 19.000 0.100 0.000 0.929 181 A HN 0.314 nan 8.150 nan 0.000 0.502 182 M N -3.585 116.055 119.600 0.067 0.000 2.643 182 M HA 0.464 4.944 4.480 0.000 0.000 0.276 182 M C -1.097 175.226 176.300 0.038 0.000 1.200 182 M CA -0.580 54.755 55.300 0.059 0.000 0.863 182 M CB 1.241 33.901 32.600 0.100 0.000 1.711 182 M HN -0.203 nan 8.290 nan 0.000 0.492 183 S N 0.922 116.637 115.700 0.024 0.000 2.564 183 S HA 0.478 4.949 4.470 0.000 0.000 0.278 183 S C -0.253 174.359 174.600 0.021 0.000 1.333 183 S CA -0.258 57.952 58.200 0.017 0.000 1.048 183 S CB 0.963 64.167 63.200 0.007 0.000 0.900 183 S HN 0.615 nan 8.310 nan 0.000 0.505 184 T N 2.377 116.942 114.554 0.018 0.000 2.912 184 T HA 0.596 4.946 4.350 0.000 0.000 0.288 184 T C -0.805 173.903 174.700 0.013 0.000 1.030 184 T CA -0.481 61.630 62.100 0.019 0.000 1.020 184 T CB 1.163 70.043 68.868 0.020 0.000 1.056 184 T HN 0.336 nan 8.240 nan 0.000 0.480 185 V N 2.842 122.764 119.914 0.013 0.000 2.577 185 V HA 0.473 4.593 4.120 0.000 0.000 0.303 185 V C -0.063 176.034 176.094 0.006 0.000 1.042 185 V CA -0.840 61.464 62.300 0.008 0.000 0.872 185 V CB 2.070 33.896 31.823 0.006 0.000 0.998 185 V HN 0.966 nan 8.190 nan 0.000 0.423 186 T N 6.739 121.295 114.554 0.004 0.000 2.829 186 T HA 0.774 5.124 4.350 0.000 0.000 0.282 186 T C -0.415 174.282 174.700 -0.005 0.000 0.990 186 T CA -0.331 61.771 62.100 0.003 0.000 1.028 186 T CB 0.881 69.754 68.868 0.009 0.000 0.951 186 T HN 0.538 nan 8.240 nan 0.000 0.460 187 L N 0.683 121.898 121.223 -0.013 0.000 2.388 187 L HA 0.938 5.278 4.340 0.000 0.000 0.264 187 L C 0.130 176.984 176.870 -0.028 0.000 0.998 187 L CA -1.379 53.446 54.840 -0.025 0.000 0.817 187 L CB 1.990 44.026 42.059 -0.038 0.000 1.338 187 L HN 0.711 nan 8.230 nan 0.000 0.414 188 G N 1.299 110.078 108.800 -0.034 0.000 2.422 188 G HA2 0.609 4.569 3.960 0.000 0.000 0.317 188 G HA3 0.609 4.569 3.960 0.000 0.000 0.317 188 G C -0.909 173.957 174.900 -0.057 0.000 1.210 188 G CA -0.460 44.617 45.100 -0.039 0.000 0.930 188 G HN 0.341 nan 8.290 nan 0.000 0.468 189 V N 2.725 122.602 119.914 -0.061 0.000 2.513 189 V HA 0.307 4.427 4.120 0.000 0.000 0.299 189 V C 0.160 176.240 176.094 -0.022 0.000 1.035 189 V CA -0.780 61.477 62.300 -0.072 0.000 0.889 189 V CB 1.918 33.643 31.823 -0.164 0.000 0.988 189 V HN 0.508 nan 8.190 nan 0.000 0.440 190 V N 5.519 125.432 119.914 -0.002 0.000 2.372 190 V HA 0.554 4.674 4.120 0.000 0.000 0.261 190 V C 1.176 177.313 176.094 0.072 0.000 1.055 190 V CA 0.955 63.275 62.300 0.034 0.000 0.930 190 V CB -0.082 31.753 31.823 0.020 0.000 1.031 190 V HN 1.302 nan 8.190 nan 0.000 0.479 191 G N 4.486 113.345 108.800 0.098 0.000 2.581 191 G HA2 -0.270 3.690 3.960 0.000 0.000 0.289 191 G HA3 -0.270 3.690 3.960 0.000 0.000 0.289 191 G C 0.912 175.917 174.900 0.175 0.000 1.303 191 G CA 0.440 45.596 45.100 0.094 0.000 0.931 191 G HN 1.172 nan 8.290 nan 0.000 0.555 192 K N -0.230 120.219 120.400 0.082 0.000 2.589 192 K HA 0.520 4.840 4.320 0.000 0.000 0.192 192 K C 1.778 178.389 176.600 0.020 0.000 1.029 192 K CA 2.085 58.346 56.287 -0.042 0.000 1.031 192 K CB -0.720 31.680 32.500 -0.167 0.000 0.821 192 K HN 1.992 nan 8.250 nan 0.000 0.502 193 S N -0.291 115.520 115.700 0.184 0.000 2.671 193 S HA 0.290 4.760 4.470 0.000 0.000 0.272 193 S C 0.504 175.238 174.600 0.223 0.000 1.174 193 S CA -0.262 58.013 58.200 0.124 0.000 1.004 193 S CB 0.943 64.177 63.200 0.058 0.000 1.077 193 S HN 0.380 nan 8.310 nan 0.000 0.553 194 E N -0.487 119.782 120.200 0.115 0.000 2.538 194 E HA 0.173 4.523 4.350 0.000 0.000 0.207 194 E C 0.204 176.819 176.600 0.026 0.000 1.002 194 E CA -0.096 56.356 56.400 0.086 0.000 0.952 194 E CB 0.151 29.896 29.700 0.076 0.000 1.031 194 E HN 0.735 nan 8.360 nan 0.000 0.476 195 K N 1.620 122.032 120.400 0.019 0.000 2.322 195 K HA 0.386 4.706 4.320 0.000 0.000 0.283 195 K C -0.064 176.524 176.600 -0.019 0.000 1.042 195 K CA -0.171 56.114 56.287 -0.004 0.000 0.958 195 K CB -0.113 32.381 32.500 -0.009 0.000 0.984 195 K HN 0.027 nan 8.250 nan 0.000 0.473 196 L N 2.403 123.610 121.223 -0.028 0.000 2.265 196 L HA 0.384 4.724 4.340 0.000 0.000 0.288 196 L C 2.033 178.878 176.870 -0.043 0.000 1.058 196 L CA -0.190 54.627 54.840 -0.038 0.000 0.809 196 L CB 1.251 43.289 42.059 -0.036 0.000 1.179 196 L HN 0.946 nan 8.230 nan 0.000 0.429 197 S N 4.108 119.775 115.700 -0.056 0.000 2.383 197 S HA 0.015 4.485 4.470 0.000 0.000 0.227 197 S C 0.580 175.141 174.600 -0.065 0.000 1.026 197 S CA 1.237 59.392 58.200 -0.074 0.000 0.981 197 S CB 0.067 63.194 63.200 -0.121 0.000 0.818 197 S HN 0.487 nan 8.310 nan 0.000 0.472 198 L N 0.573 121.763 121.223 -0.056 0.000 2.438 198 L HA 0.750 5.090 4.340 0.000 0.000 0.270 198 L C -1.664 175.189 176.870 -0.029 0.000 0.972 198 L CA -0.814 54.003 54.840 -0.039 0.000 0.831 198 L CB 2.257 44.295 42.059 -0.035 0.000 1.273 198 L HN 0.246 nan 8.230 nan 0.000 0.405 199 L N 6.073 127.284 121.223 -0.020 0.000 2.404 199 L HA 0.636 4.976 4.340 0.000 0.000 0.272 199 L C -1.915 174.950 176.870 -0.009 0.000 0.980 199 L CA -0.193 54.637 54.840 -0.015 0.000 0.836 199 L CB 1.682 43.732 42.059 -0.015 0.000 1.238 199 L HN 0.571 nan 8.230 nan 0.000 0.408 200 L N 6.434 127.655 121.223 -0.004 0.000 2.388 200 L HA 0.515 4.855 4.340 0.000 0.000 0.267 200 L C -0.832 176.039 176.870 0.001 0.000 0.995 200 L CA -0.776 54.064 54.840 -0.000 0.000 0.864 200 L CB 1.872 43.933 42.059 0.004 0.000 1.216 200 L HN 0.319 nan 8.230 nan 0.000 0.430 201 V N 3.089 123.004 119.914 0.000 0.000 2.406 201 V HA 0.162 4.282 4.120 0.000 0.000 0.272 201 V C 0.688 176.784 176.094 0.003 0.000 1.043 201 V CA -0.016 62.285 62.300 0.002 0.000 0.915 201 V CB 1.591 33.414 31.823 0.000 0.000 0.988 201 V HN 0.775 nan 8.190 nan 0.000 0.466 202 E N 2.007 122.210 120.200 0.005 0.000 2.372 202 E HA 0.150 4.500 4.350 0.000 0.000 0.201 202 E C 0.220 176.823 176.600 0.006 0.000 0.938 202 E CA 0.158 56.562 56.400 0.006 0.000 0.944 202 E CB 0.627 30.332 29.700 0.009 0.000 0.937 202 E HN 0.769 nan 8.360 nan 0.000 0.495 203 D N -0.460 119.944 120.400 0.006 0.000 2.732 203 D HA 0.225 4.865 4.640 0.000 0.000 0.292 203 D C -0.885 175.416 176.300 0.002 0.000 1.135 203 D CA -0.576 53.427 54.000 0.005 0.000 1.071 203 D CB 1.528 42.332 40.800 0.007 0.000 1.457 203 D HN -0.187 nan 8.370 nan 0.000 0.547 204 K N 0.412 120.812 120.400 -0.001 0.000 2.355 204 K HA 0.451 4.771 4.320 0.000 0.000 0.270 204 K C -0.321 176.275 176.600 -0.006 0.000 1.003 204 K CA 0.358 56.642 56.287 -0.004 0.000 0.957 204 K CB 0.826 33.321 32.500 -0.007 0.000 0.939 204 K HN 0.253 nan 8.250 nan 0.000 0.482 205 I N 2.979 123.544 120.570 -0.008 0.000 2.644 205 I HA 0.221 4.391 4.170 0.000 0.000 0.291 205 I C -2.385 173.725 176.117 -0.011 0.000 1.180 205 I CA -2.404 58.891 61.300 -0.009 0.000 1.040 205 I CB 2.294 40.291 38.000 -0.005 0.000 1.255 205 I HN 0.431 nan 8.210 nan 0.000 0.422 206 P HA 0.102 nan 4.420 nan 0.000 0.271 206 P C 0.560 177.853 177.300 -0.012 0.000 1.216 206 P CA -0.508 62.583 63.100 -0.015 0.000 0.771 206 P CB 0.772 32.460 31.700 -0.020 0.000 0.864 207 L N 3.602 124.819 121.223 -0.010 0.000 2.089 207 L HA -0.212 4.128 4.340 0.000 0.000 0.213 207 L C 1.116 177.982 176.870 -0.008 0.000 1.079 207 L CA 2.249 57.084 54.840 -0.008 0.000 0.758 207 L CB -1.458 40.597 42.059 -0.007 0.000 0.891 207 L HN 0.479 nan 8.230 nan 0.000 0.433 208 D N -2.175 118.218 120.400 -0.010 0.000 2.332 208 D HA -0.081 4.559 4.640 0.000 0.000 0.244 208 D C 1.454 177.747 176.300 -0.012 0.000 1.136 208 D CA 0.499 54.493 54.000 -0.010 0.000 0.884 208 D CB -0.128 40.665 40.800 -0.012 0.000 0.906 208 D HN 0.409 nan 8.370 nan 0.000 0.520 209 R N -0.919 119.574 120.500 -0.011 0.000 2.539 209 R HA 0.175 4.515 4.340 0.000 0.000 0.342 209 R C 1.006 177.304 176.300 -0.003 0.000 0.941 209 R CA -0.277 55.817 56.100 -0.010 0.000 1.146 209 R CB 0.158 30.447 30.300 -0.018 0.000 1.541 209 R HN 0.100 nan 8.270 nan 0.000 0.525 210 L N 2.053 123.275 121.223 -0.002 0.000 2.027 210 L HA -0.042 4.298 4.340 0.000 0.000 0.206 210 L C 2.165 179.039 176.870 0.006 0.000 1.074 210 L CA 2.031 56.872 54.840 0.001 0.000 0.745 210 L CB -0.345 41.713 42.059 -0.001 0.000 0.898 210 L HN 0.136 nan 8.230 nan 0.000 0.433 211 E N -0.694 119.510 120.200 0.006 0.000 2.051 211 E HA -0.280 4.070 4.350 0.000 0.000 0.192 211 E C 2.108 178.720 176.600 0.019 0.000 0.991 211 E CA 1.332 57.738 56.400 0.010 0.000 0.799 211 E CB -0.317 29.388 29.700 0.008 0.000 0.748 211 E HN 0.664 nan 8.360 nan 0.000 0.449 212 N N 0.131 118.843 118.700 0.021 0.000 2.069 212 N HA -0.178 4.562 4.740 0.000 0.000 0.191 212 N C 1.953 177.494 175.510 0.052 0.000 1.031 212 N CA 1.741 54.812 53.050 0.036 0.000 0.852 212 N CB 0.019 38.522 38.487 0.025 0.000 1.018 212 N HN 0.073 nan 8.380 nan 0.000 0.423 213 V N 2.097 122.034 119.914 0.039 0.000 2.287 213 V HA -0.227 3.893 4.120 0.000 0.000 0.248 213 V C 2.575 178.690 176.094 0.034 0.000 1.053 213 V CA 1.297 63.623 62.300 0.044 0.000 1.027 213 V CB -0.546 31.293 31.823 0.027 0.000 0.646 213 V HN 0.366 nan 8.190 nan 0.000 0.447 214 L N -0.137 121.098 121.223 0.020 0.000 2.127 214 L HA -0.194 4.146 4.340 0.000 0.000 0.211 214 L C 2.705 179.582 176.870 0.011 0.000 1.089 214 L CA 1.489 56.334 54.840 0.008 0.000 0.757 214 L CB -0.805 41.255 42.059 0.003 0.000 0.899 214 L HN 0.416 nan 8.230 nan 0.000 0.434 215 A N 0.253 123.091 122.820 0.030 0.000 1.902 215 A HA -0.188 4.132 4.320 0.000 0.000 0.217 215 A C 2.081 179.689 177.584 0.040 0.000 1.181 215 A CA 1.366 53.427 52.037 0.041 0.000 0.623 215 A CB -0.350 18.686 19.000 0.060 0.000 0.818 215 A HN 0.268 nan 8.150 nan 0.000 0.443 216 I N -0.136 120.465 120.570 0.053 0.000 2.286 216 I HA -0.111 4.059 4.170 0.000 0.000 0.245 216 I C 2.726 178.834 176.117 -0.015 0.000 1.104 216 I CA 1.265 62.587 61.300 0.037 0.000 1.397 216 I CB -2.089 35.971 38.000 0.101 0.000 1.072 216 I HN 0.328 nan 8.210 nan 0.000 0.417 217 G N 1.577 110.369 108.800 -0.014 0.000 2.491 217 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 217 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 217 G C 1.844 176.687 174.900 -0.094 0.000 1.180 217 G CA 0.828 45.901 45.100 -0.045 0.000 0.774 217 G HN 0.349 nan 8.290 nan 0.000 0.562 218 I N 1.293 121.803 120.570 -0.099 0.000 2.286 218 I HA -0.167 4.003 4.170 0.000 0.000 0.248 218 I C 3.225 179.211 176.117 -0.218 0.000 1.115 218 I CA 0.975 62.152 61.300 -0.206 0.000 1.392 218 I CB -0.103 37.834 38.000 -0.105 0.000 1.065 218 I HN 0.270 nan 8.210 nan 0.000 0.418 219 A N 0.538 123.335 122.820 -0.038 0.000 1.897 219 A HA -0.041 4.279 4.320 0.000 0.000 0.215 219 A C 2.425 179.998 177.584 -0.019 0.000 1.181 219 A CA 1.580 53.642 52.037 0.042 0.000 0.620 219 A CB -1.315 17.696 19.000 0.019 0.000 0.821 219 A HN 0.429 nan 8.150 nan 0.000 0.443 220 G N -0.313 108.443 108.800 -0.073 0.000 2.421 220 G HA2 0.007 3.967 3.960 0.000 0.000 0.216 220 G HA3 0.007 3.967 3.960 0.000 0.000 0.216 220 G C 1.770 176.610 174.900 -0.100 0.000 1.171 220 G CA 1.472 46.519 45.100 -0.088 0.000 0.775 220 G HN 0.778 nan 8.290 nan 0.000 0.543 221 A N 0.587 123.325 122.820 -0.136 0.000 1.917 221 A HA -0.150 4.170 4.320 0.000 0.000 0.219 221 A C 2.067 179.573 177.584 -0.131 0.000 1.182 221 A CA 2.031 53.971 52.037 -0.161 0.000 0.633 221 A CB -0.863 18.003 19.000 -0.224 0.000 0.819 221 A HN 0.586 nan 8.150 nan 0.000 0.448 222 H N -1.661 117.376 119.070 -0.054 0.000 2.421 222 H HA -0.100 4.456 4.556 0.000 0.000 0.298 222 H C 2.351 177.633 175.328 -0.076 0.000 1.087 222 H CA 1.458 57.475 56.048 -0.052 0.000 1.330 222 H CB 0.082 29.819 29.762 -0.042 0.000 1.388 222 H HN 0.499 nan 8.280 nan 0.000 0.526 223 R N 0.738 121.249 120.500 0.019 0.000 2.092 223 R HA -0.090 4.250 4.340 0.000 0.000 0.231 223 R C 1.961 178.171 176.300 -0.150 0.000 1.119 223 R CA 1.007 57.072 56.100 -0.059 0.000 0.970 223 R CB -0.562 29.689 30.300 -0.081 0.000 0.864 223 R HN 0.101 nan 8.270 nan 0.000 0.440 224 V N 1.259 121.052 119.914 -0.202 0.000 2.261 224 V HA -0.261 3.860 4.120 0.000 0.000 0.246 224 V C 2.558 178.461 176.094 -0.318 0.000 1.047 224 V CA 2.280 64.336 62.300 -0.407 0.000 1.015 224 V CB -0.688 30.931 31.823 -0.340 0.000 0.642 224 V HN 0.445 nan 8.190 nan 0.000 0.446 225 R N 0.076 120.507 120.500 -0.114 0.000 2.113 225 R HA -0.260 4.080 4.340 0.000 0.000 0.244 225 R C 2.001 178.297 176.300 -0.007 0.000 1.142 225 R CA 2.488 58.588 56.100 -0.000 0.000 0.953 225 R CB -0.497 29.855 30.300 0.086 0.000 0.860 225 R HN 0.518 nan 8.270 nan 0.000 0.438 226 D N 0.348 120.729 120.400 -0.031 0.000 2.144 226 D HA -0.145 4.495 4.640 0.000 0.000 0.199 226 D C 1.991 178.270 176.300 -0.035 0.000 0.984 226 D CA 1.124 55.111 54.000 -0.022 0.000 0.834 226 D CB -0.138 40.644 40.800 -0.030 0.000 0.955 226 D HN 0.297 nan 8.370 nan 0.000 0.465 227 L N -0.152 121.004 121.223 -0.111 0.000 2.056 227 L HA -0.097 4.243 4.340 0.000 0.000 0.207 227 L C 2.607 179.481 176.870 0.006 0.000 1.078 227 L CA 0.706 55.491 54.840 -0.092 0.000 0.749 227 L CB -0.286 41.615 42.059 -0.264 0.000 0.901 227 L HN 0.028 nan 8.230 nan 0.000 0.433 228 M N -0.457 119.124 119.600 -0.032 0.000 2.082 228 M HA -0.281 4.199 4.480 0.000 0.000 0.258 228 M C 1.909 178.272 176.300 0.105 0.000 1.069 228 M CA 1.767 57.127 55.300 0.101 0.000 1.102 228 M CB -0.583 32.066 32.600 0.082 0.000 1.336 228 M HN 0.252 nan 8.290 nan 0.000 0.404 229 D N 0.031 120.488 120.400 0.095 0.000 2.123 229 D HA -0.196 4.444 4.640 0.000 0.000 0.196 229 D C 1.738 178.090 176.300 0.086 0.000 0.992 229 D CA 1.417 55.482 54.000 0.108 0.000 0.833 229 D CB -0.289 40.565 40.800 0.090 0.000 0.954 229 D HN 0.464 nan 8.370 nan 0.000 0.455 230 E N 0.608 120.850 120.200 0.070 0.000 2.033 230 E HA -0.221 4.129 4.350 0.000 0.000 0.199 230 E C 1.958 178.608 176.600 0.083 0.000 1.011 230 E CA 1.240 57.680 56.400 0.067 0.000 0.815 230 E CB 0.113 29.848 29.700 0.059 0.000 0.755 230 E HN 0.103 nan 8.360 nan 0.000 0.451 231 E N 0.374 120.634 120.200 0.100 0.000 2.058 231 E HA -0.205 4.145 4.350 0.000 0.000 0.194 231 E C 2.311 178.975 176.600 0.107 0.000 0.997 231 E CA 1.108 57.571 56.400 0.105 0.000 0.801 231 E CB -0.244 29.522 29.700 0.109 0.000 0.746 231 E HN 0.416 nan 8.360 nan 0.000 0.450 232 L N 0.198 121.478 121.223 0.094 0.000 2.127 232 L HA -0.204 4.136 4.340 0.000 0.000 0.211 232 L C 2.789 179.724 176.870 0.108 0.000 1.089 232 L CA 1.100 55.995 54.840 0.093 0.000 0.757 232 L CB -0.512 41.600 42.059 0.089 0.000 0.899 232 L HN 0.122 nan 8.230 nan 0.000 0.434 233 R N 0.452 121.009 120.500 0.094 0.000 2.070 233 R HA -0.170 4.170 4.340 0.000 0.000 0.232 233 R C 2.400 178.748 176.300 0.080 0.000 1.138 233 R CA 1.522 57.670 56.100 0.079 0.000 0.936 233 R CB -0.047 30.291 30.300 0.063 0.000 0.839 233 R HN 0.257 nan 8.270 nan 0.000 0.429 234 K N -0.494 119.957 120.400 0.084 0.000 1.971 234 K HA -0.256 4.064 4.320 0.000 0.000 0.221 234 K C 2.171 178.824 176.600 0.087 0.000 1.050 234 K CA 1.850 58.183 56.287 0.076 0.000 0.967 234 K CB -0.651 31.897 32.500 0.080 0.000 0.733 234 K HN 0.365 nan 8.250 nan 0.000 0.445 235 H N 0.292 119.378 119.070 0.027 0.000 2.431 235 H HA -0.168 4.388 4.556 0.000 0.000 0.297 235 H C 1.642 176.981 175.328 0.018 0.000 1.115 235 H CA 1.780 57.840 56.048 0.020 0.000 1.277 235 H CB 0.054 29.829 29.762 0.020 0.000 1.372 235 H HN 0.333 nan 8.280 nan 0.000 0.516 236 A N 0.580 123.486 122.820 0.143 0.000 1.972 236 A HA -0.161 4.159 4.320 0.000 0.000 0.219 236 A C 2.410 180.003 177.584 0.015 0.000 1.169 236 A CA 1.418 53.507 52.037 0.088 0.000 0.635 236 A CB -0.374 18.682 19.000 0.093 0.000 0.810 236 A HN 0.575 nan 8.150 nan 0.000 0.446 237 Q N -0.377 119.425 119.800 0.003 0.000 2.311 237 Q HA 0.005 4.345 4.340 0.000 0.000 0.203 237 Q C 0.033 176.008 176.000 -0.041 0.000 0.954 237 Q CA 0.348 56.145 55.803 -0.011 0.000 0.885 237 Q CB -0.014 28.724 28.738 0.001 0.000 0.963 237 Q HN 0.480 nan 8.270 nan 0.000 0.471 238 K N 1.348 121.696 120.400 -0.086 0.000 2.395 238 K HA 0.161 4.481 4.320 0.000 0.000 0.283 238 K C 0.190 176.731 176.600 -0.098 0.000 1.068 238 K CA 0.795 57.014 56.287 -0.113 0.000 1.039 238 K CB 0.046 32.428 32.500 -0.196 0.000 0.924 238 K HN 0.231 nan 8.250 nan 0.000 0.468 239 R N 0.000 120.464 120.500 -0.060 0.000 2.786 239 R HA 0.000 4.340 4.340 0.000 0.000 0.208 239 R CA 0.000 56.077 56.100 -0.038 0.000 0.921 239 R CB 0.000 30.276 30.300 -0.039 0.000 0.687 239 R HN 0.000 nan 8.270 nan 0.000 0.535