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 2hyo_1_A DATA FIRST_RESID 10 DATA SEQUENCE PRPDYVLLHI SDTHLIXXXX XXXXXXDADD RLGELLEQLN QSGLRPDAIV DATA SEQUENCE FTGDLADKGE PAAYRKLRGL VEPFAAQLGA ELVWVMGAHD DRAELRKFLL DATA SEQUENCE DEAPSMAPLD RVCMIDGLRI IVLDTSVPGH HHGEIRASQL GWLAEELATP DATA SEQUENCE APDGTILALH HPPIPSVLDM AVTVELRDQA ALGRVLRGTD VRAILAGHLH DATA SEQUENCE YSTNATFVGI PVSVASATCX XXXXXXXXXX XXXXXXXXGC NLVHVYPDTV DATA SEQUENCE VHSVIP 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.429 177.300 0.215 0.000 1.155 10 P CA 0.000 63.167 63.100 0.111 0.000 0.800 10 P CB 0.000 31.727 31.700 0.044 0.000 0.726 11 R N 3.638 124.225 120.500 0.144 0.000 2.234 11 R HA 0.553 4.939 4.340 0.076 0.000 0.324 11 R C -2.011 174.282 176.300 -0.012 0.000 1.054 11 R CA -1.214 54.923 56.100 0.063 0.000 0.912 11 R CB 0.381 30.683 30.300 0.003 0.000 1.030 11 R HN 0.252 nan 8.270 nan 0.000 0.455 12 P HA 0.061 nan 4.420 nan 0.000 0.271 12 P C -0.535 176.564 177.300 -0.335 0.000 1.218 12 P CA -0.212 62.544 63.100 -0.574 0.000 0.780 12 P CB 0.881 32.240 31.700 -0.569 0.000 0.901 13 D N 0.391 120.587 120.400 -0.340 0.000 2.117 13 D HA -0.081 4.605 4.640 0.076 0.000 0.198 13 D C 0.205 176.013 176.300 -0.820 0.000 0.982 13 D CA 1.927 55.625 54.000 -0.502 0.000 0.828 13 D CB -0.172 40.391 40.800 -0.396 0.000 0.967 13 D HN 0.480 nan 8.370 nan 0.000 0.464 14 Y N -1.336 118.878 120.300 -0.143 0.000 2.553 14 Y HA 0.474 5.068 4.550 0.073 0.000 0.347 14 Y C -0.437 175.362 175.900 -0.168 0.000 1.019 14 Y CA -1.097 56.928 58.100 -0.127 0.000 1.032 14 Y CB 2.251 40.651 38.460 -0.099 0.000 1.284 14 Y HN -0.439 nan 8.280 nan 0.000 0.466 15 V N 3.988 123.901 119.914 -0.002 0.000 2.483 15 V HA 0.465 4.631 4.120 0.076 0.000 0.297 15 V C -1.007 175.026 176.094 -0.101 0.000 1.027 15 V CA -0.596 61.619 62.300 -0.140 0.000 0.855 15 V CB 1.497 33.207 31.823 -0.189 0.000 0.995 15 V HN 0.464 nan 8.190 nan 0.000 0.424 16 L N 4.947 126.091 121.223 -0.133 0.000 2.333 16 L HA 0.653 5.038 4.340 0.076 0.000 0.269 16 L C -0.585 176.231 176.870 -0.090 0.000 1.010 16 L CA -0.492 54.293 54.840 -0.092 0.000 0.818 16 L CB 1.753 43.766 42.059 -0.077 0.000 1.306 16 L HN 0.500 nan 8.230 nan 0.000 0.430 17 L N 2.191 123.375 121.223 -0.064 0.000 2.322 17 L HA 0.425 4.811 4.340 0.076 0.000 0.281 17 L C -0.709 176.138 176.870 -0.039 0.000 1.014 17 L CA -0.033 54.775 54.840 -0.052 0.000 0.815 17 L CB 0.960 42.993 42.059 -0.043 0.000 1.247 17 L HN 0.646 nan 8.230 nan 0.000 0.421 18 H N 5.970 124.956 119.070 -0.140 0.000 2.718 18 H HA 0.532 5.129 4.556 0.068 0.000 0.295 18 H C -1.205 174.006 175.328 -0.195 0.000 1.051 18 H CA -0.745 55.219 56.048 -0.140 0.000 1.260 18 H CB 0.762 30.502 29.762 -0.037 0.000 1.403 18 H HN 0.586 nan 8.280 nan 0.000 0.488 19 I N 3.215 123.654 120.570 -0.219 0.000 2.530 19 I HA 0.294 4.509 4.170 0.076 0.000 0.297 19 I C -0.092 175.931 176.117 -0.157 0.000 1.011 19 I CA -0.541 60.549 61.300 -0.351 0.000 1.107 19 I CB 2.069 39.657 38.000 -0.685 0.000 1.285 19 I HN 0.384 nan 8.210 nan 0.000 0.436 20 S N 2.060 117.707 115.700 -0.088 0.000 2.588 20 S HA 0.406 4.922 4.470 0.076 0.000 0.275 20 S C -1.433 173.208 174.600 0.068 0.000 1.130 20 S CA -0.493 57.739 58.200 0.053 0.000 0.855 20 S CB 1.171 64.386 63.200 0.026 0.000 1.116 20 S HN 0.754 nan 8.310 nan 0.000 0.472 21 D N 1.172 121.659 120.400 0.144 0.000 2.812 21 D HA -0.128 4.557 4.640 0.076 0.000 0.237 21 D C 1.144 177.534 176.300 0.151 0.000 1.162 21 D CA 1.377 55.463 54.000 0.144 0.000 0.740 21 D CB -1.363 39.512 40.800 0.124 0.000 1.000 21 D HN 0.591 nan 8.370 nan 0.000 0.416 22 T N -3.853 110.767 114.554 0.109 0.000 2.951 22 T HA -0.203 4.193 4.350 0.076 0.000 0.268 22 T C 0.968 175.725 174.700 0.095 0.000 1.073 22 T CA 0.959 63.122 62.100 0.105 0.000 1.134 22 T CB -0.131 68.824 68.868 0.146 0.000 0.884 22 T HN 0.602 nan 8.240 nan 0.000 0.479 23 H N 1.046 120.090 119.070 -0.045 0.000 2.626 23 H HA -0.095 4.506 4.556 0.075 0.000 0.317 23 H C -0.348 174.934 175.328 -0.077 0.000 1.140 23 H CA 0.184 56.189 56.048 -0.073 0.000 1.134 23 H CB -1.656 28.063 29.762 -0.072 0.000 1.486 23 H HN 0.346 nan 8.280 nan 0.000 0.417 24 L N 1.377 122.562 121.223 -0.064 0.000 2.426 24 L HA 0.268 4.654 4.340 0.076 0.000 0.271 24 L C 1.386 178.184 176.870 -0.120 0.000 1.169 24 L CA 0.462 55.248 54.840 -0.091 0.000 0.836 24 L CB 0.749 42.725 42.059 -0.138 0.000 1.112 24 L HN 0.345 nan 8.230 nan 0.000 0.465 37 A N 0.360 123.175 122.820 -0.008 0.000 2.121 37 A HA -0.072 4.294 4.320 0.076 0.000 0.218 37 A C 1.208 178.789 177.584 -0.005 0.000 1.154 37 A CA 1.693 53.729 52.037 -0.002 0.000 0.679 37 A CB -0.728 18.280 19.000 0.014 0.000 0.795 37 A HN 0.568 nan 8.150 nan 0.000 0.458 38 D N 0.733 121.126 120.400 -0.012 0.000 2.078 38 D HA -0.138 4.548 4.640 0.076 0.000 0.193 38 D C 1.510 177.804 176.300 -0.010 0.000 0.990 38 D CA 1.778 55.770 54.000 -0.014 0.000 0.827 38 D CB -0.355 40.434 40.800 -0.017 0.000 0.975 38 D HN 0.724 nan 8.370 nan 0.000 0.451 39 D N -0.557 119.837 120.400 -0.010 0.000 2.349 39 D HA -0.023 4.663 4.640 0.076 0.000 0.215 39 D C 1.636 177.929 176.300 -0.012 0.000 1.016 39 D CA 0.214 54.208 54.000 -0.010 0.000 0.870 39 D CB 0.134 40.930 40.800 -0.007 0.000 0.917 39 D HN -0.112 nan 8.370 nan 0.000 0.524 40 R N 0.065 120.558 120.500 -0.013 0.000 2.066 40 R HA 0.011 4.397 4.340 0.076 0.000 0.232 40 R C 2.098 178.387 176.300 -0.019 0.000 1.131 40 R CA 0.717 56.808 56.100 -0.016 0.000 0.955 40 R CB -1.051 29.238 30.300 -0.017 0.000 0.851 40 R HN 0.322 nan 8.270 nan 0.000 0.432 41 L N 0.530 121.747 121.223 -0.010 0.000 2.056 41 L HA 0.029 4.415 4.340 0.076 0.000 0.207 41 L C 2.102 178.949 176.870 -0.037 0.000 1.078 41 L CA 2.146 56.981 54.840 -0.008 0.000 0.749 41 L CB -1.081 40.996 42.059 0.031 0.000 0.901 41 L HN 0.210 nan 8.230 nan 0.000 0.433 42 G N -0.788 107.995 108.800 -0.028 0.000 2.491 42 G HA2 -0.310 3.696 3.960 0.076 0.000 0.218 42 G HA3 -0.310 3.696 3.960 0.076 0.000 0.218 42 G C 1.446 176.323 174.900 -0.038 0.000 1.180 42 G CA 0.966 46.047 45.100 -0.032 0.000 0.774 42 G HN 0.549 nan 8.290 nan 0.000 0.562 43 E N -0.397 119.787 120.200 -0.027 0.000 2.204 43 E HA -0.024 4.371 4.350 0.076 0.000 0.194 43 E C 2.356 178.938 176.600 -0.029 0.000 0.989 43 E CA 0.322 56.711 56.400 -0.019 0.000 0.824 43 E CB -0.072 29.620 29.700 -0.012 0.000 0.756 43 E HN 0.384 nan 8.360 nan 0.000 0.477 44 L N 0.593 121.785 121.223 -0.052 0.000 2.044 44 L HA -0.131 4.255 4.340 0.076 0.000 0.205 44 L C 1.994 178.796 176.870 -0.112 0.000 1.075 44 L CA 1.202 56.001 54.840 -0.069 0.000 0.747 44 L CB -0.124 41.887 42.059 -0.080 0.000 0.903 44 L HN 0.113 nan 8.230 nan 0.000 0.435 45 L N -0.167 120.925 121.223 -0.218 0.000 1.978 45 L HA -0.297 4.088 4.340 0.076 0.000 0.218 45 L C 2.669 179.497 176.870 -0.071 0.000 1.075 45 L CA 2.252 56.819 54.840 -0.456 0.000 0.767 45 L CB -0.993 40.730 42.059 -0.558 0.000 0.890 45 L HN 0.468 nan 8.230 nan 0.000 0.434 46 E N -0.173 120.030 120.200 0.006 0.000 2.110 46 E HA -0.326 4.070 4.350 0.076 0.000 0.193 46 E C 2.120 178.772 176.600 0.087 0.000 0.988 46 E CA 1.349 57.803 56.400 0.089 0.000 0.804 46 E CB -0.416 29.319 29.700 0.058 0.000 0.745 46 E HN 0.516 nan 8.360 nan 0.000 0.458 47 Q N 0.344 120.172 119.800 0.047 0.000 2.135 47 Q HA -0.153 4.233 4.340 0.076 0.000 0.204 47 Q C 2.067 178.110 176.000 0.072 0.000 0.981 47 Q CA 1.343 57.172 55.803 0.045 0.000 0.856 47 Q CB 0.018 28.767 28.738 0.019 0.000 0.902 47 Q HN 0.347 nan 8.270 nan 0.000 0.425 48 L N 0.310 121.597 121.223 0.108 0.000 2.270 48 L HA -0.065 4.321 4.340 0.076 0.000 0.210 48 L C 2.082 179.073 176.870 0.201 0.000 1.104 48 L CA 0.818 55.753 54.840 0.158 0.000 0.804 48 L CB -0.357 41.824 42.059 0.203 0.000 0.937 48 L HN 0.301 nan 8.230 nan 0.000 0.450 49 N N -0.429 118.439 118.700 0.280 0.000 2.120 49 N HA -0.245 4.540 4.740 0.076 0.000 0.188 49 N C 1.826 177.391 175.510 0.092 0.000 1.024 49 N CA 1.170 54.334 53.050 0.190 0.000 0.852 49 N CB 0.146 38.781 38.487 0.246 0.000 1.003 49 N HN 0.438 nan 8.380 nan 0.000 0.424 50 Q N 0.247 120.100 119.800 0.088 0.000 2.311 50 Q HA -0.031 4.355 4.340 0.076 0.000 0.203 50 Q C 1.831 177.858 176.000 0.045 0.000 0.954 50 Q CA 0.886 56.722 55.803 0.056 0.000 0.885 50 Q CB 0.135 28.903 28.738 0.050 0.000 0.963 50 Q HN 0.388 nan 8.270 nan 0.000 0.471 51 S N -1.597 114.135 115.700 0.052 0.000 2.515 51 S HA 0.048 4.564 4.470 0.076 0.000 0.231 51 S C 1.422 176.042 174.600 0.033 0.000 0.987 51 S CA 0.615 58.841 58.200 0.042 0.000 0.936 51 S CB 0.038 63.267 63.200 0.049 0.000 0.766 51 S HN 0.538 nan 8.310 nan 0.000 0.528 52 G N 0.538 109.355 108.800 0.028 0.000 2.153 52 G HA2 -0.258 3.748 3.960 0.076 0.000 0.252 52 G HA3 -0.258 3.748 3.960 0.076 0.000 0.252 52 G C -0.155 174.747 174.900 0.003 0.000 0.994 52 G CA 0.334 45.440 45.100 0.010 0.000 0.698 52 G HN 0.636 nan 8.290 nan 0.000 0.521 53 L N 0.364 121.593 121.223 0.009 0.000 2.380 53 L HA 0.598 4.984 4.340 0.076 0.000 0.273 53 L C 0.934 177.781 176.870 -0.037 0.000 1.138 53 L CA -0.011 54.829 54.840 -0.001 0.000 0.832 53 L CB 0.504 42.573 42.059 0.016 0.000 1.124 53 L HN 0.234 nan 8.230 nan 0.000 0.454 54 R N 5.733 126.206 120.500 -0.046 0.000 2.443 54 R HA 0.355 4.741 4.340 0.076 0.000 0.287 54 R C -2.368 173.890 176.300 -0.069 0.000 1.425 54 R CA -1.579 54.479 56.100 -0.071 0.000 1.300 54 R CB 0.537 30.800 30.300 -0.062 0.000 1.129 54 R HN 0.481 nan 8.270 nan 0.000 0.577 55 P HA 0.080 nan 4.420 nan 0.000 0.274 55 P C -0.234 177.034 177.300 -0.053 0.000 1.231 55 P CA -0.257 62.801 63.100 -0.070 0.000 0.790 55 P CB 1.273 32.934 31.700 -0.065 0.000 0.951 56 D N 0.192 120.577 120.400 -0.025 0.000 2.183 56 D HA 0.056 4.742 4.640 0.076 0.000 0.203 56 D C 0.602 176.889 176.300 -0.022 0.000 0.969 56 D CA 1.197 55.199 54.000 0.002 0.000 0.842 56 D CB 0.376 41.224 40.800 0.079 0.000 0.957 56 D HN 0.493 nan 8.370 nan 0.000 0.484 57 A N 0.240 123.037 122.820 -0.039 0.000 2.549 57 A HA 0.609 4.975 4.320 0.076 0.000 0.297 57 A C -1.224 176.327 177.584 -0.055 0.000 1.061 57 A CA -0.594 51.412 52.037 -0.051 0.000 0.690 57 A CB 1.502 20.464 19.000 -0.062 0.000 1.287 57 A HN 0.004 nan 8.150 nan 0.000 0.402 58 I N 1.964 122.502 120.570 -0.054 0.000 2.355 58 I HA 0.408 4.623 4.170 0.076 0.000 0.288 58 I C -0.790 175.264 176.117 -0.106 0.000 0.999 58 I CA -0.787 60.472 61.300 -0.069 0.000 1.163 58 I CB 1.813 39.833 38.000 0.033 0.000 1.316 58 I HN 0.313 nan 8.210 nan 0.000 0.454 59 V N 6.761 126.594 119.914 -0.134 0.000 2.347 59 V HA 0.366 4.532 4.120 0.076 0.000 0.280 59 V C -0.473 175.576 176.094 -0.076 0.000 1.021 59 V CA -0.507 61.749 62.300 -0.074 0.000 0.847 59 V CB 0.987 32.762 31.823 -0.080 0.000 0.990 59 V HN 0.391 nan 8.190 nan 0.000 0.444 60 F N 2.913 122.848 119.950 -0.025 0.000 2.361 60 F HA 0.340 4.915 4.527 0.080 0.000 0.364 60 F C 1.277 177.187 175.800 0.183 0.000 1.117 60 F CA -0.544 57.519 58.000 0.104 0.000 1.071 60 F CB 1.803 40.900 39.000 0.161 0.000 1.188 60 F HN 0.556 nan 8.300 nan 0.000 0.464 61 T N 0.817 115.574 114.554 0.339 0.000 3.341 61 T HA 0.585 4.980 4.350 0.076 0.000 0.234 61 T C 0.505 175.443 174.700 0.396 0.000 0.890 61 T CA -0.035 62.250 62.100 0.309 0.000 0.952 61 T CB -0.552 68.486 68.868 0.282 0.000 1.146 61 T HN 1.025 nan 8.240 nan 0.000 0.591 62 G N 1.066 110.066 108.800 0.332 0.000 2.603 62 G HA2 0.127 4.133 3.960 0.076 0.000 0.686 62 G HA3 0.127 4.133 3.960 0.076 0.000 0.686 62 G C -0.610 174.316 174.900 0.044 0.000 1.286 62 G CA -0.429 44.753 45.100 0.138 0.000 0.871 62 G HN 0.333 nan 8.290 nan 0.000 0.568 63 D N -0.939 119.318 120.400 -0.238 0.000 2.689 63 D HA -0.165 4.521 4.640 0.076 0.000 0.237 63 D C 1.893 178.019 176.300 -0.290 0.000 1.148 63 D CA 1.296 55.095 54.000 -0.335 0.000 0.656 63 D CB -1.024 39.536 40.800 -0.401 0.000 1.050 63 D HN 0.689 nan 8.370 nan 0.000 0.426 64 L N -1.267 119.886 121.223 -0.118 0.000 2.027 64 L HA 0.013 4.399 4.340 0.076 0.000 0.206 64 L C 1.435 178.154 176.870 -0.252 0.000 1.074 64 L CA 1.592 56.386 54.840 -0.077 0.000 0.745 64 L CB -0.251 41.817 42.059 0.014 0.000 0.898 64 L HN 0.264 nan 8.230 nan 0.000 0.433 65 A N -0.490 122.113 122.820 -0.362 0.000 2.342 65 A HA 0.252 4.618 4.320 0.076 0.000 0.323 65 A C 0.248 177.675 177.584 -0.262 0.000 1.125 65 A CA -0.482 51.280 52.037 -0.459 0.000 0.785 65 A CB 1.394 19.823 19.000 -0.951 0.000 1.221 65 A HN 0.211 nan 8.150 nan 0.000 0.463 66 D N 1.384 121.696 120.400 -0.147 0.000 2.144 66 D HA -0.077 4.609 4.640 0.076 0.000 0.200 66 D C 0.856 177.250 176.300 0.157 0.000 0.978 66 D CA 1.616 55.658 54.000 0.070 0.000 0.833 66 D CB 0.178 41.089 40.800 0.184 0.000 0.961 66 D HN 0.553 nan 8.370 nan 0.000 0.470 67 K N -0.887 119.528 120.400 0.026 0.000 2.646 67 K HA 0.330 4.696 4.320 0.076 0.000 0.206 67 K C 0.607 177.196 176.600 -0.020 0.000 1.069 67 K CA 0.227 56.527 56.287 0.022 0.000 1.067 67 K CB 1.118 33.625 32.500 0.012 0.000 0.807 67 K HN 0.123 nan 8.250 nan 0.000 0.482 68 G N 2.374 111.144 108.800 -0.050 0.000 2.379 68 G HA2 -0.311 3.695 3.960 0.076 0.000 0.297 68 G HA3 -0.311 3.695 3.960 0.076 0.000 0.297 68 G C -0.441 174.503 174.900 0.073 0.000 1.004 68 G CA 0.408 45.528 45.100 0.033 0.000 0.921 68 G HN 0.490 nan 8.290 nan 0.000 0.511 69 E N -0.098 120.021 120.200 -0.136 0.000 2.289 69 E HA 0.230 4.625 4.350 0.076 0.000 0.278 69 E C -1.222 175.332 176.600 -0.076 0.000 1.032 69 E CA -1.912 54.430 56.400 -0.097 0.000 0.854 69 E CB 1.149 30.766 29.700 -0.138 0.000 1.046 69 E HN 0.094 nan 8.360 nan 0.000 0.409 70 P HA -0.287 nan 4.420 nan 0.000 0.215 70 P C 1.098 178.133 177.300 -0.441 0.000 1.163 70 P CA 1.731 64.551 63.100 -0.467 0.000 0.894 70 P CB 0.143 31.329 31.700 -0.857 0.000 0.791 71 A N -0.311 122.310 122.820 -0.332 0.000 1.948 71 A HA -0.183 4.183 4.320 0.076 0.000 0.220 71 A C 2.306 179.776 177.584 -0.190 0.000 1.177 71 A CA 2.331 54.227 52.037 -0.235 0.000 0.636 71 A CB -1.594 17.303 19.000 -0.171 0.000 0.815 71 A HN 0.234 nan 8.150 nan 0.000 0.449 72 A N -1.909 120.775 122.820 -0.228 0.000 1.970 72 A HA 0.083 4.448 4.320 0.076 0.000 0.216 72 A C 2.023 179.417 177.584 -0.316 0.000 1.170 72 A CA 1.147 53.019 52.037 -0.275 0.000 0.645 72 A CB -0.610 18.180 19.000 -0.349 0.000 0.816 72 A HN 0.606 nan 8.150 nan 0.000 0.447 73 Y N -0.101 120.091 120.300 -0.181 0.000 2.184 73 Y HA -0.147 4.448 4.550 0.075 0.000 0.290 73 Y C 2.704 178.507 175.900 -0.162 0.000 1.129 73 Y CA 1.486 59.469 58.100 -0.195 0.000 1.144 73 Y CB -0.210 38.168 38.460 -0.138 0.000 0.995 73 Y HN 0.179 nan 8.280 nan 0.000 0.513 74 R N 0.449 120.964 120.500 0.025 0.000 2.113 74 R HA -0.257 4.128 4.340 0.076 0.000 0.244 74 R C 2.216 178.504 176.300 -0.020 0.000 1.142 74 R CA 2.083 58.187 56.100 0.006 0.000 0.953 74 R CB -0.398 29.877 30.300 -0.042 0.000 0.860 74 R HN 0.265 nan 8.270 nan 0.000 0.438 75 K N 0.693 121.059 120.400 -0.056 0.000 2.026 75 K HA -0.160 4.205 4.320 0.076 0.000 0.208 75 K C 2.091 178.665 176.600 -0.044 0.000 1.048 75 K CA 1.076 57.333 56.287 -0.051 0.000 0.929 75 K CB -0.179 32.277 32.500 -0.072 0.000 0.713 75 K HN 0.006 nan 8.250 nan 0.000 0.439 76 L N 1.600 122.773 121.223 -0.083 0.000 2.042 76 L HA -0.160 4.226 4.340 0.076 0.000 0.210 76 L C 2.349 179.201 176.870 -0.029 0.000 1.076 76 L CA 1.708 56.495 54.840 -0.090 0.000 0.749 76 L CB -0.468 41.467 42.059 -0.207 0.000 0.893 76 L HN 0.159 nan 8.230 nan 0.000 0.432 77 R N -0.926 119.550 120.500 -0.041 0.000 2.075 77 R HA -0.092 4.294 4.340 0.076 0.000 0.232 77 R C 2.136 178.487 176.300 0.084 0.000 1.126 77 R CA 1.182 57.301 56.100 0.031 0.000 0.963 77 R CB -0.663 29.638 30.300 0.001 0.000 0.858 77 R HN 0.553 nan 8.270 nan 0.000 0.435 78 G N 0.665 109.497 108.800 0.052 0.000 2.422 78 G HA2 -0.214 3.792 3.960 0.076 0.000 0.218 78 G HA3 -0.214 3.792 3.960 0.076 0.000 0.218 78 G C 1.212 176.156 174.900 0.074 0.000 1.140 78 G CA 0.230 45.365 45.100 0.059 0.000 0.775 78 G HN 0.197 nan 8.290 nan 0.000 0.545 79 L N -0.018 121.246 121.223 0.068 0.000 2.209 79 L HA 0.214 4.600 4.340 0.076 0.000 0.207 79 L C 2.720 179.662 176.870 0.121 0.000 1.094 79 L CA 0.971 55.854 54.840 0.072 0.000 0.790 79 L CB 0.153 42.234 42.059 0.038 0.000 0.932 79 L HN 0.097 nan 8.230 nan 0.000 0.447 80 V N -1.716 118.298 119.914 0.167 0.000 2.672 80 V HA -0.037 4.129 4.120 0.076 0.000 0.242 80 V C 2.213 178.492 176.094 0.308 0.000 1.059 80 V CA 0.662 63.114 62.300 0.252 0.000 1.081 80 V CB -0.115 31.872 31.823 0.274 0.000 0.752 80 V HN 0.314 nan 8.190 nan 0.000 0.472 81 E N 0.454 120.808 120.200 0.257 0.000 2.070 81 E HA -0.222 4.173 4.350 0.076 0.000 0.197 81 E C -0.256 176.446 176.600 0.169 0.000 1.004 81 E CA 1.978 58.504 56.400 0.210 0.000 0.805 81 E CB -1.098 28.707 29.700 0.176 0.000 0.744 81 E HN 0.525 nan 8.360 nan 0.000 0.451 82 P HA -0.185 nan 4.420 nan 0.000 0.215 82 P C 1.306 178.698 177.300 0.153 0.000 1.157 82 P CA 1.000 64.179 63.100 0.132 0.000 0.868 82 P CB -0.179 31.596 31.700 0.125 0.000 0.788 83 F N 0.792 120.780 119.950 0.064 0.000 2.126 83 F HA -0.224 4.348 4.527 0.074 0.000 0.299 83 F C 2.061 177.890 175.800 0.048 0.000 1.096 83 F CA 1.877 59.911 58.000 0.058 0.000 1.255 83 F CB -0.767 38.280 39.000 0.078 0.000 0.997 83 F HN -0.128 nan 8.300 nan 0.000 0.479 84 A N 0.239 123.093 122.820 0.057 0.000 1.930 84 A HA 0.134 4.500 4.320 0.076 0.000 0.215 84 A C 2.358 179.889 177.584 -0.089 0.000 1.176 84 A CA 1.166 53.162 52.037 -0.068 0.000 0.632 84 A CB -1.416 17.639 19.000 0.092 0.000 0.819 84 A HN 0.509 nan 8.150 nan 0.000 0.445 85 A N -0.604 122.203 122.820 -0.021 0.000 1.898 85 A HA -0.166 4.200 4.320 0.076 0.000 0.216 85 A C 2.087 179.639 177.584 -0.053 0.000 1.181 85 A CA 1.550 53.576 52.037 -0.019 0.000 0.620 85 A CB -0.462 18.548 19.000 0.018 0.000 0.819 85 A HN 0.494 nan 8.150 nan 0.000 0.442 86 Q N -0.037 119.717 119.800 -0.078 0.000 2.096 86 Q HA -0.134 4.252 4.340 0.076 0.000 0.204 86 Q C 1.877 177.802 176.000 -0.126 0.000 0.982 86 Q CA 1.456 57.204 55.803 -0.091 0.000 0.850 86 Q CB -0.518 28.160 28.738 -0.101 0.000 0.901 86 Q HN 0.738 nan 8.270 nan 0.000 0.422 87 L N -0.652 120.449 121.223 -0.203 0.000 2.591 87 L HA 0.213 4.598 4.340 0.076 0.000 0.228 87 L C 1.104 177.898 176.870 -0.125 0.000 1.133 87 L CA 0.302 55.024 54.840 -0.196 0.000 0.880 87 L CB -0.342 41.527 42.059 -0.317 0.000 1.033 87 L HN 0.270 nan 8.230 nan 0.000 0.450 88 G N 0.970 109.713 108.800 -0.096 0.000 2.249 88 G HA2 -0.249 3.756 3.960 0.076 0.000 0.273 88 G HA3 -0.249 3.756 3.960 0.076 0.000 0.273 88 G C 0.247 175.115 174.900 -0.054 0.000 1.036 88 G CA 0.261 45.326 45.100 -0.058 0.000 0.824 88 G HN 0.542 nan 8.290 nan 0.000 0.504 89 A N -0.573 122.204 122.820 -0.072 0.000 2.305 89 A HA 0.760 5.126 4.320 0.076 0.000 0.322 89 A C 0.270 177.831 177.584 -0.037 0.000 1.187 89 A CA -0.166 51.835 52.037 -0.059 0.000 0.825 89 A CB 0.897 19.847 19.000 -0.085 0.000 1.164 89 A HN 0.590 nan 8.150 nan 0.000 0.498 90 E N 1.583 121.764 120.200 -0.032 0.000 2.344 90 E HA 0.310 4.705 4.350 0.076 0.000 0.270 90 E C -0.953 175.612 176.600 -0.058 0.000 1.021 90 E CA 0.261 56.642 56.400 -0.031 0.000 0.887 90 E CB 0.280 29.964 29.700 -0.028 0.000 0.997 90 E HN 0.529 nan 8.360 nan 0.000 0.429 91 L N 4.884 126.060 121.223 -0.078 0.000 2.276 91 L HA 0.336 4.722 4.340 0.076 0.000 0.286 91 L C -0.921 175.790 176.870 -0.265 0.000 1.061 91 L CA -0.797 53.911 54.840 -0.220 0.000 0.807 91 L CB 1.112 43.010 42.059 -0.268 0.000 1.177 91 L HN 0.376 nan 8.230 nan 0.000 0.429 92 V N 3.167 122.902 119.914 -0.300 0.000 2.376 92 V HA 0.300 4.466 4.120 0.076 0.000 0.287 92 V C -0.871 175.151 176.094 -0.119 0.000 1.015 92 V CA -0.625 61.587 62.300 -0.147 0.000 0.834 92 V CB 1.132 32.927 31.823 -0.048 0.000 1.001 92 V HN 0.613 nan 8.190 nan 0.000 0.428 93 W N 3.589 124.959 121.300 0.116 0.000 2.469 93 W HA 0.739 5.446 4.660 0.078 0.000 0.320 93 W C -0.461 176.108 176.519 0.083 0.000 1.086 93 W CA -0.847 56.562 57.345 0.106 0.000 1.211 93 W CB 1.795 31.274 29.460 0.031 0.000 1.298 93 W HN 0.298 nan 8.180 nan 0.000 0.525 94 V N 4.781 124.912 119.914 0.361 0.000 2.604 94 V HA 0.311 4.476 4.120 0.076 0.000 0.305 94 V C 0.248 176.442 176.094 0.167 0.000 1.043 94 V CA -1.312 61.120 62.300 0.220 0.000 0.888 94 V CB 1.545 33.489 31.823 0.201 0.000 0.995 94 V HN 0.440 nan 8.190 nan 0.000 0.429 95 M N 3.420 123.072 119.600 0.087 0.000 2.238 95 M HA 0.296 4.822 4.480 0.076 0.000 0.350 95 M C 0.646 176.912 176.300 -0.056 0.000 1.321 95 M CA 0.561 55.872 55.300 0.019 0.000 1.097 95 M CB 0.515 33.113 32.600 -0.003 0.000 1.713 95 M HN 0.904 nan 8.290 nan 0.000 0.455 96 G N 1.909 110.582 108.800 -0.212 0.000 2.552 96 G HA2 0.598 4.604 3.960 0.076 0.000 0.324 96 G HA3 0.598 4.604 3.960 0.076 0.000 0.324 96 G C 0.656 175.357 174.900 -0.332 0.000 1.217 96 G CA -0.095 44.576 45.100 -0.715 0.000 0.989 96 G HN 0.817 nan 8.290 nan 0.000 0.490 97 A N -0.694 121.978 122.820 -0.247 0.000 1.948 97 A HA -0.125 4.241 4.320 0.076 0.000 0.220 97 A C 1.809 179.406 177.584 0.021 0.000 1.177 97 A CA 1.796 53.894 52.037 0.103 0.000 0.636 97 A CB -0.811 18.428 19.000 0.398 0.000 0.815 97 A HN 0.775 nan 8.150 nan 0.000 0.449 98 H N -0.370 118.647 119.070 -0.089 0.000 2.512 98 H HA 0.005 4.607 4.556 0.076 0.000 0.279 98 H C -0.127 175.154 175.328 -0.079 0.000 0.999 98 H CA 0.232 56.238 56.048 -0.071 0.000 1.283 98 H CB 0.088 29.829 29.762 -0.035 0.000 1.421 98 H HN 0.512 nan 8.280 nan 0.000 0.554 99 D N 1.300 121.720 120.400 0.033 0.000 2.363 99 D HA -0.014 4.672 4.640 0.076 0.000 0.240 99 D C 0.178 176.520 176.300 0.069 0.000 1.236 99 D CA 0.489 54.542 54.000 0.089 0.000 0.927 99 D CB 1.160 42.021 40.800 0.102 0.000 1.150 99 D HN 0.238 nan 8.370 nan 0.000 0.458 100 D N 0.160 120.638 120.400 0.130 0.000 2.481 100 D HA 0.114 4.800 4.640 0.076 0.000 0.246 100 D C 0.755 177.034 176.300 -0.035 0.000 1.109 100 D CA -0.491 53.536 54.000 0.045 0.000 0.845 100 D CB 1.053 41.900 40.800 0.078 0.000 1.160 100 D HN 0.200 nan 8.370 nan 0.000 0.534 101 R N 2.129 122.594 120.500 -0.057 0.000 2.091 101 R HA -0.170 4.216 4.340 0.076 0.000 0.238 101 R C 1.943 178.165 176.300 -0.130 0.000 1.136 101 R CA 1.921 57.963 56.100 -0.096 0.000 0.959 101 R CB 0.013 30.267 30.300 -0.078 0.000 0.856 101 R HN 0.470 nan 8.270 nan 0.000 0.437 102 A N 1.102 123.863 122.820 -0.098 0.000 1.872 102 A HA -0.114 4.251 4.320 0.076 0.000 0.214 102 A C 1.838 179.343 177.584 -0.130 0.000 1.187 102 A CA 1.065 53.039 52.037 -0.103 0.000 0.614 102 A CB -0.134 18.829 19.000 -0.061 0.000 0.826 102 A HN 0.153 nan 8.150 nan 0.000 0.442 103 E N -0.091 120.062 120.200 -0.079 0.000 2.204 103 E HA -0.122 4.274 4.350 0.076 0.000 0.194 103 E C 1.956 178.346 176.600 -0.350 0.000 0.989 103 E CA 0.800 57.203 56.400 0.005 0.000 0.824 103 E CB -0.430 29.386 29.700 0.194 0.000 0.756 103 E HN 0.672 nan 8.360 nan 0.000 0.477 104 L N 0.691 121.507 121.223 -0.679 0.000 2.044 104 L HA -0.077 4.309 4.340 0.076 0.000 0.205 104 L C 2.601 179.155 176.870 -0.526 0.000 1.075 104 L CA 1.047 55.282 54.840 -1.009 0.000 0.747 104 L CB -0.011 41.600 42.059 -0.747 0.000 0.903 104 L HN -0.050 nan 8.230 nan 0.000 0.435 105 R N -0.239 120.054 120.500 -0.345 0.000 2.091 105 R HA -0.207 4.179 4.340 0.076 0.000 0.238 105 R C 2.381 178.512 176.300 -0.282 0.000 1.136 105 R CA 1.712 57.661 56.100 -0.252 0.000 0.959 105 R CB -0.193 29.993 30.300 -0.190 0.000 0.856 105 R HN 0.360 nan 8.270 nan 0.000 0.437 106 K N -0.594 119.593 120.400 -0.355 0.000 2.007 106 K HA -0.064 4.302 4.320 0.076 0.000 0.206 106 K C 1.458 177.681 176.600 -0.628 0.000 1.047 106 K CA 1.265 57.225 56.287 -0.545 0.000 0.937 106 K CB 0.118 32.166 32.500 -0.753 0.000 0.718 106 K HN 0.076 nan 8.250 nan 0.000 0.438 107 F N -0.638 119.176 119.950 -0.227 0.000 2.721 107 F HA 0.092 4.665 4.527 0.076 0.000 0.301 107 F C 1.536 177.218 175.800 -0.195 0.000 1.096 107 F CA -0.081 57.821 58.000 -0.163 0.000 1.308 107 F CB 0.387 39.338 39.000 -0.082 0.000 1.086 107 F HN -0.033 nan 8.300 nan 0.000 0.587 108 L N -1.297 119.807 121.223 -0.199 0.000 2.577 108 L HA 0.289 4.674 4.340 0.076 0.000 0.225 108 L C 1.169 177.905 176.870 -0.223 0.000 1.053 108 L CA 1.015 55.673 54.840 -0.303 0.000 0.866 108 L CB 0.080 41.781 42.059 -0.597 0.000 1.132 108 L HN -0.057 nan 8.230 nan 0.000 0.486 109 L N -0.749 120.358 121.223 -0.193 0.000 2.638 109 L HA 0.302 4.688 4.340 0.076 0.000 0.232 109 L C -0.102 176.722 176.870 -0.076 0.000 1.099 109 L CA 0.154 54.937 54.840 -0.095 0.000 0.883 109 L CB -0.302 41.698 42.059 -0.097 0.000 1.136 109 L HN 0.097 nan 8.230 nan 0.000 0.492 110 D N 1.200 121.530 120.400 -0.117 0.000 2.689 110 D HA -0.212 4.474 4.640 0.076 0.000 0.237 110 D C 0.230 176.464 176.300 -0.110 0.000 1.148 110 D CA 0.842 54.773 54.000 -0.115 0.000 0.656 110 D CB -0.640 40.121 40.800 -0.064 0.000 1.050 110 D HN 0.415 nan 8.370 nan 0.000 0.426 111 E N -0.708 119.409 120.200 -0.138 0.000 2.244 111 E HA 0.707 5.103 4.350 0.076 0.000 0.266 111 E C 0.052 176.565 176.600 -0.144 0.000 0.914 111 E CA -1.012 55.318 56.400 -0.117 0.000 0.794 111 E CB 1.344 30.985 29.700 -0.098 0.000 1.210 111 E HN 0.196 nan 8.360 nan 0.000 0.414 112 A N 3.293 126.044 122.820 -0.115 0.000 2.540 112 A HA 0.172 4.537 4.320 0.076 0.000 0.239 112 A C -2.041 175.469 177.584 -0.123 0.000 1.061 112 A CA -0.833 51.135 52.037 -0.115 0.000 0.758 112 A CB -0.523 18.427 19.000 -0.083 0.000 0.991 112 A HN 0.308 nan 8.150 nan 0.000 0.502 113 P HA 0.224 nan 4.420 nan 0.000 0.268 113 P C -0.357 176.887 177.300 -0.092 0.000 1.205 113 P CA 0.160 63.186 63.100 -0.124 0.000 0.771 113 P CB 1.189 32.820 31.700 -0.115 0.000 0.858 114 S N 2.223 117.870 115.700 -0.090 0.000 2.537 114 S HA 0.402 4.918 4.470 0.076 0.000 0.271 114 S C 0.318 174.873 174.600 -0.074 0.000 1.148 114 S CA -0.626 57.529 58.200 -0.075 0.000 0.868 114 S CB 0.735 63.889 63.200 -0.076 0.000 1.115 114 S HN 0.164 nan 8.310 nan 0.000 0.461 115 M N 2.505 122.069 119.600 -0.061 0.000 2.494 115 M HA 0.322 4.848 4.480 0.076 0.000 0.232 115 M C 0.826 177.087 176.300 -0.064 0.000 1.137 115 M CA 0.053 55.319 55.300 -0.057 0.000 1.012 115 M CB -1.055 31.519 32.600 -0.042 0.000 1.567 115 M HN 0.714 nan 8.290 nan 0.000 0.486 116 A N 1.903 124.679 122.820 -0.074 0.000 2.407 116 A HA 0.433 4.799 4.320 0.076 0.000 0.248 116 A C -2.131 175.390 177.584 -0.105 0.000 1.082 116 A CA -0.921 51.064 52.037 -0.087 0.000 0.785 116 A CB -0.629 18.317 19.000 -0.091 0.000 1.020 116 A HN 0.141 nan 8.150 nan 0.000 0.489 117 P HA 0.050 nan 4.420 nan 0.000 0.264 117 P C -0.344 176.857 177.300 -0.165 0.000 1.183 117 P CA -0.030 62.988 63.100 -0.137 0.000 0.763 117 P CB 0.267 31.869 31.700 -0.162 0.000 0.807 118 L N 4.546 125.693 121.223 -0.127 0.000 2.382 118 L HA 0.135 4.521 4.340 0.076 0.000 0.259 118 L C -0.408 176.372 176.870 -0.150 0.000 1.291 118 L CA 0.558 55.328 54.840 -0.117 0.000 1.176 118 L CB -1.231 40.791 42.059 -0.062 0.000 1.373 118 L HN 0.193 nan 8.230 nan 0.000 0.426 119 D N 3.234 123.462 120.400 -0.287 0.000 2.217 119 D HA 0.598 5.284 4.640 0.076 0.000 0.243 119 D C -0.392 175.721 176.300 -0.312 0.000 1.054 119 D CA -0.267 53.447 54.000 -0.477 0.000 0.838 119 D CB 1.548 41.680 40.800 -1.113 0.000 1.162 119 D HN 0.232 nan 8.370 nan 0.000 0.472 120 R N 0.823 121.308 120.500 -0.025 0.000 2.680 120 R HA 0.609 4.994 4.340 0.076 0.000 0.269 120 R C -1.871 174.635 176.300 0.343 0.000 1.026 120 R CA -0.696 55.511 56.100 0.179 0.000 0.889 120 R CB 1.537 31.895 30.300 0.096 0.000 1.241 120 R HN 0.173 nan 8.270 nan 0.000 0.463 121 V N 1.815 121.912 119.914 0.306 0.000 2.513 121 V HA 0.591 4.757 4.120 0.076 0.000 0.299 121 V C -0.797 175.355 176.094 0.096 0.000 1.035 121 V CA -0.772 61.636 62.300 0.181 0.000 0.889 121 V CB 1.676 33.563 31.823 0.108 0.000 0.988 121 V HN 0.822 nan 8.190 nan 0.000 0.440 122 C N 7.477 126.807 119.300 0.050 0.000 2.522 122 C HA 0.593 5.098 4.460 0.076 0.000 0.344 122 C C -0.545 174.435 174.990 -0.017 0.000 1.104 122 C CA -0.783 58.247 59.018 0.021 0.000 1.317 122 C CB 0.626 28.380 27.740 0.022 0.000 1.896 122 C HN 0.825 nan 8.230 nan 0.000 0.443 123 M N 6.919 126.506 119.600 -0.020 0.000 2.162 123 M HA 0.406 4.932 4.480 0.076 0.000 0.356 123 M C -0.115 176.154 176.300 -0.052 0.000 1.303 123 M CA -0.235 55.038 55.300 -0.044 0.000 1.116 123 M CB 0.746 33.329 32.600 -0.028 0.000 1.632 123 M HN 0.486 nan 8.290 nan 0.000 0.469 124 I N 4.603 125.109 120.570 -0.106 0.000 2.347 124 I HA 0.169 4.385 4.170 0.076 0.000 0.283 124 I C 0.416 176.503 176.117 -0.049 0.000 1.058 124 I CA -0.016 61.229 61.300 -0.092 0.000 1.202 124 I CB 0.106 38.007 38.000 -0.164 0.000 1.386 124 I HN 0.626 nan 8.210 nan 0.000 0.475 125 D N 5.272 125.700 120.400 0.047 0.000 4.072 125 D HA -0.263 4.422 4.640 0.076 0.000 0.146 125 D C 1.525 177.862 176.300 0.062 0.000 0.777 125 D CA 2.148 56.209 54.000 0.101 0.000 1.099 125 D CB -0.965 39.975 40.800 0.234 0.000 0.497 125 D HN 0.629 nan 8.370 nan 0.000 0.483 126 G N -0.217 108.662 108.800 0.131 0.000 2.880 126 G HA2 0.267 4.272 3.960 0.076 0.000 0.209 126 G HA3 0.267 4.272 3.960 0.076 0.000 0.209 126 G C 0.486 175.362 174.900 -0.039 0.000 1.157 126 G CA 0.229 45.372 45.100 0.073 0.000 0.779 126 G HN 0.333 nan 8.290 nan 0.000 0.539 127 L N 1.129 122.209 121.223 -0.238 0.000 2.281 127 L HA 0.512 4.898 4.340 0.076 0.000 0.285 127 L C 0.463 177.195 176.870 -0.230 0.000 1.074 127 L CA -0.960 53.654 54.840 -0.376 0.000 0.817 127 L CB 0.992 42.498 42.059 -0.921 0.000 1.168 127 L HN 0.042 nan 8.230 nan 0.000 0.434 128 R N 5.484 125.898 120.500 -0.145 0.000 2.308 128 R HA 0.545 4.931 4.340 0.076 0.000 0.305 128 R C -1.129 175.118 176.300 -0.087 0.000 1.053 128 R CA -0.360 55.682 56.100 -0.096 0.000 0.957 128 R CB 0.512 30.771 30.300 -0.067 0.000 1.022 128 R HN 0.737 nan 8.270 nan 0.000 0.461 129 I N 6.246 126.778 120.570 -0.063 0.000 2.378 129 I HA 0.316 4.531 4.170 0.076 0.000 0.291 129 I C -0.235 175.895 176.117 0.022 0.000 0.992 129 I CA -0.713 60.567 61.300 -0.033 0.000 1.154 129 I CB 1.831 39.804 38.000 -0.046 0.000 1.315 129 I HN 0.525 nan 8.210 nan 0.000 0.448 130 I N 6.677 127.278 120.570 0.051 0.000 2.362 130 I HA 0.312 4.528 4.170 0.076 0.000 0.289 130 I C -0.437 175.769 176.117 0.148 0.000 0.994 130 I CA -0.837 60.542 61.300 0.133 0.000 1.158 130 I CB 1.984 40.062 38.000 0.130 0.000 1.315 130 I HN 0.186 nan 8.210 nan 0.000 0.451 131 V N 7.358 127.380 119.914 0.179 0.000 2.383 131 V HA 0.298 4.463 4.120 0.076 0.000 0.275 131 V C -0.169 175.998 176.094 0.120 0.000 1.036 131 V CA -0.437 61.941 62.300 0.130 0.000 0.889 131 V CB 1.514 33.399 31.823 0.102 0.000 0.985 131 V HN 0.378 nan 8.190 nan 0.000 0.459 132 L N 4.495 125.781 121.223 0.105 0.000 2.334 132 L HA 0.633 5.019 4.340 0.076 0.000 0.276 132 L C -0.378 176.517 176.870 0.041 0.000 1.014 132 L CA -0.089 54.791 54.840 0.067 0.000 0.815 132 L CB 1.889 44.021 42.059 0.123 0.000 1.268 132 L HN 0.598 nan 8.230 nan 0.000 0.428 133 D N 1.549 121.942 120.400 -0.012 0.000 2.412 133 D HA 0.192 4.878 4.640 0.076 0.000 0.224 133 D C 0.671 176.984 176.300 0.021 0.000 1.093 133 D CA 0.055 54.056 54.000 0.002 0.000 0.850 133 D CB 1.234 42.003 40.800 -0.052 0.000 1.046 133 D HN 0.689 nan 8.370 nan 0.000 0.507 134 T N -0.313 114.295 114.554 0.090 0.000 3.086 134 T HA 0.081 4.477 4.350 0.076 0.000 0.250 134 T C 0.944 175.668 174.700 0.040 0.000 1.074 134 T CA -0.330 61.817 62.100 0.079 0.000 0.988 134 T CB -0.235 68.732 68.868 0.164 0.000 0.988 134 T HN 0.264 nan 8.240 nan 0.000 0.530 135 S N 1.033 116.779 115.700 0.078 0.000 2.579 135 S HA 0.456 4.971 4.470 0.076 0.000 0.275 135 S C -0.203 174.348 174.600 -0.082 0.000 1.345 135 S CA -0.692 57.534 58.200 0.044 0.000 1.031 135 S CB 0.927 64.140 63.200 0.022 0.000 0.892 135 S HN 0.224 nan 8.310 nan 0.000 0.529 136 V N 3.772 123.603 119.914 -0.139 0.000 2.409 136 V HA 0.393 4.559 4.120 0.076 0.000 0.290 136 V C -2.463 173.600 176.094 -0.051 0.000 1.017 136 V CA -2.014 60.182 62.300 -0.173 0.000 0.841 136 V CB 1.087 32.652 31.823 -0.431 0.000 1.003 136 V HN 0.784 nan 8.190 nan 0.000 0.426 137 P HA 0.140 nan 4.420 nan 0.000 0.262 137 P C 1.066 178.409 177.300 0.071 0.000 1.182 137 P CA 1.315 64.419 63.100 0.007 0.000 0.761 137 P CB 0.534 32.235 31.700 0.002 0.000 0.795 138 G N 1.274 110.041 108.800 -0.054 0.000 2.187 138 G HA2 -0.246 3.759 3.960 0.076 0.000 0.261 138 G HA3 -0.246 3.759 3.960 0.076 0.000 0.261 138 G C -0.160 174.507 174.900 -0.388 0.000 1.000 138 G CA 0.222 45.214 45.100 -0.180 0.000 0.718 138 G HN 0.715 nan 8.290 nan 0.000 0.519 139 H N -2.548 116.417 119.070 -0.174 0.000 2.930 139 H HA 0.573 5.174 4.556 0.076 0.000 0.371 139 H C 0.657 175.869 175.328 -0.193 0.000 1.169 139 H CA -0.784 55.200 56.048 -0.106 0.000 1.157 139 H CB 1.134 30.858 29.762 -0.063 0.000 1.789 139 H HN 0.163 nan 8.280 nan 0.000 0.547 140 H N 0.514 119.694 119.070 0.183 0.000 2.562 140 H HA -0.027 4.574 4.556 0.075 0.000 0.267 140 H C 0.783 176.306 175.328 0.326 0.000 0.959 140 H CA 0.349 56.533 56.048 0.226 0.000 1.204 140 H CB 0.498 30.384 29.762 0.207 0.000 1.430 140 H HN 0.650 nan 8.280 nan 0.000 0.545 141 H N 0.443 119.671 119.070 0.263 0.000 2.598 141 H HA 0.384 4.985 4.556 0.075 0.000 0.371 141 H C 0.089 175.217 175.328 -0.333 0.000 1.468 141 H CA 0.051 56.130 56.048 0.052 0.000 1.454 141 H CB 0.808 30.584 29.762 0.023 0.000 1.579 141 H HN 0.115 nan 8.280 nan 0.000 0.611 142 G N -0.388 108.046 108.800 -0.611 0.000 2.495 142 G HA2 0.488 4.494 3.960 0.076 0.000 0.318 142 G HA3 0.488 4.494 3.960 0.076 0.000 0.318 142 G C -1.185 173.522 174.900 -0.322 0.000 1.257 142 G CA -0.687 43.837 45.100 -0.960 0.000 0.962 142 G HN 0.691 nan 8.290 nan 0.000 0.483 143 E N 0.118 120.168 120.200 -0.250 0.000 2.392 143 E HA 0.408 4.803 4.350 0.076 0.000 0.279 143 E C -1.299 175.258 176.600 -0.071 0.000 0.964 143 E CA -0.679 55.662 56.400 -0.099 0.000 0.777 143 E CB 2.894 32.563 29.700 -0.050 0.000 1.249 143 E HN 0.364 nan 8.360 nan 0.000 0.449 144 I N 2.091 122.644 120.570 -0.028 0.000 2.418 144 I HA 0.365 4.581 4.170 0.076 0.000 0.287 144 I C 0.017 176.136 176.117 0.003 0.000 1.008 144 I CA -0.836 60.461 61.300 -0.005 0.000 1.104 144 I CB 1.151 39.167 38.000 0.027 0.000 1.264 144 I HN 0.153 nan 8.210 nan 0.000 0.438 145 R N 3.414 123.910 120.500 -0.005 0.000 2.560 145 R HA 0.413 4.799 4.340 0.076 0.000 0.270 145 R C 1.114 177.426 176.300 0.019 0.000 1.074 145 R CA -0.103 55.995 56.100 -0.002 0.000 1.140 145 R CB 0.860 31.149 30.300 -0.018 0.000 1.073 145 R HN 0.807 nan 8.270 nan 0.000 0.527 146 A N 1.214 124.046 122.820 0.021 0.000 1.917 146 A HA -0.234 4.132 4.320 0.076 0.000 0.219 146 A C 2.102 179.716 177.584 0.049 0.000 1.182 146 A CA 2.425 54.483 52.037 0.034 0.000 0.633 146 A CB -0.648 18.367 19.000 0.025 0.000 0.819 146 A HN 0.820 nan 8.150 nan 0.000 0.448 147 S N -0.676 115.048 115.700 0.040 0.000 2.447 147 S HA -0.198 4.318 4.470 0.076 0.000 0.233 147 S C 1.826 176.485 174.600 0.099 0.000 1.006 147 S CA 1.325 59.559 58.200 0.057 0.000 0.957 147 S CB -0.428 62.787 63.200 0.025 0.000 0.773 147 S HN 0.719 nan 8.310 nan 0.000 0.507 148 Q N 0.649 120.494 119.800 0.076 0.000 2.163 148 Q HA 0.215 4.601 4.340 0.076 0.000 0.198 148 Q C 2.183 178.324 176.000 0.234 0.000 0.954 148 Q CA 0.999 56.872 55.803 0.117 0.000 0.851 148 Q CB -0.361 28.395 28.738 0.029 0.000 0.928 148 Q HN 0.535 nan 8.270 nan 0.000 0.459 149 L N -0.033 121.282 121.223 0.153 0.000 2.093 149 L HA -0.080 4.306 4.340 0.076 0.000 0.208 149 L C 2.364 179.314 176.870 0.134 0.000 1.085 149 L CA 1.123 56.046 54.840 0.139 0.000 0.755 149 L CB -0.711 41.403 42.059 0.093 0.000 0.904 149 L HN 0.296 nan 8.230 nan 0.000 0.435 150 G N -0.539 108.341 108.800 0.133 0.000 2.414 150 G HA2 -0.318 3.688 3.960 0.076 0.000 0.215 150 G HA3 -0.318 3.688 3.960 0.076 0.000 0.215 150 G C 1.288 176.272 174.900 0.140 0.000 1.188 150 G CA 0.570 45.737 45.100 0.112 0.000 0.783 150 G HN 0.500 nan 8.290 nan 0.000 0.537 151 W N 0.971 122.277 121.300 0.009 0.000 2.335 151 W HA -0.109 4.595 4.660 0.073 0.000 0.311 151 W C 2.211 178.737 176.519 0.011 0.000 1.213 151 W CA 1.663 59.013 57.345 0.008 0.000 1.274 151 W CB -0.449 29.015 29.460 0.008 0.000 1.148 151 W HN 0.162 nan 8.180 nan 0.000 0.498 152 L N 1.657 123.008 121.223 0.213 0.000 2.017 152 L HA -0.052 4.334 4.340 0.076 0.000 0.208 152 L C 2.548 179.345 176.870 -0.121 0.000 1.073 152 L CA 2.883 57.706 54.840 -0.028 0.000 0.745 152 L CB -1.531 40.671 42.059 0.238 0.000 0.894 152 L HN 0.102 nan 8.230 nan 0.000 0.432 153 A N -0.674 122.128 122.820 -0.030 0.000 1.883 153 A HA -0.268 4.098 4.320 0.076 0.000 0.217 153 A C 2.167 179.695 177.584 -0.092 0.000 1.186 153 A CA 2.064 54.075 52.037 -0.042 0.000 0.624 153 A CB -0.757 18.241 19.000 -0.003 0.000 0.822 153 A HN 0.631 nan 8.150 nan 0.000 0.444 154 E N -0.976 119.154 120.200 -0.116 0.000 2.058 154 E HA -0.246 4.149 4.350 0.076 0.000 0.194 154 E C 2.103 178.583 176.600 -0.200 0.000 0.997 154 E CA 1.366 57.685 56.400 -0.135 0.000 0.801 154 E CB -0.153 29.474 29.700 -0.122 0.000 0.746 154 E HN 0.708 nan 8.360 nan 0.000 0.450 155 E N 1.291 121.284 120.200 -0.345 0.000 2.058 155 E HA -0.157 4.239 4.350 0.076 0.000 0.194 155 E C 1.875 178.335 176.600 -0.233 0.000 0.997 155 E CA 1.090 57.260 56.400 -0.384 0.000 0.801 155 E CB -0.234 29.043 29.700 -0.705 0.000 0.746 155 E HN 0.197 nan 8.360 nan 0.000 0.450 156 L N -0.043 121.065 121.223 -0.192 0.000 2.551 156 L HA 0.079 4.465 4.340 0.076 0.000 0.228 156 L C 2.199 179.019 176.870 -0.083 0.000 1.153 156 L CA 0.480 55.251 54.840 -0.115 0.000 0.851 156 L CB -0.359 41.651 42.059 -0.082 0.000 0.959 156 L HN 0.199 nan 8.230 nan 0.000 0.451 157 A N -0.789 121.979 122.820 -0.088 0.000 2.019 157 A HA -0.070 4.296 4.320 0.076 0.000 0.219 157 A C 1.224 178.774 177.584 -0.056 0.000 1.164 157 A CA 1.082 53.081 52.037 -0.062 0.000 0.644 157 A CB -0.432 18.532 19.000 -0.060 0.000 0.805 157 A HN 0.292 nan 8.150 nan 0.000 0.449 158 T N 2.952 117.465 114.554 -0.068 0.000 2.733 158 T HA 0.450 4.846 4.350 0.076 0.000 0.294 158 T C -2.711 171.958 174.700 -0.052 0.000 0.956 158 T CA -1.107 60.959 62.100 -0.055 0.000 0.987 158 T CB 1.403 70.235 68.868 -0.059 0.000 0.920 158 T HN 0.202 nan 8.240 nan 0.000 0.470 159 P HA 0.364 nan 4.420 nan 0.000 0.276 159 P C -0.678 176.605 177.300 -0.028 0.000 1.230 159 P CA -0.490 62.592 63.100 -0.030 0.000 0.776 159 P CB 0.638 32.327 31.700 -0.019 0.000 0.888 160 A N 5.407 128.210 122.820 -0.029 0.000 2.322 160 A HA 0.431 4.796 4.320 0.076 0.000 0.269 160 A C -1.297 176.282 177.584 -0.008 0.000 1.094 160 A CA -1.323 50.699 52.037 -0.026 0.000 0.807 160 A CB -0.682 18.294 19.000 -0.040 0.000 1.047 160 A HN 0.345 nan 8.150 nan 0.000 0.487 161 P HA -0.092 nan 4.420 nan 0.000 0.215 161 P C 0.197 177.519 177.300 0.037 0.000 1.153 161 P CA 1.305 64.418 63.100 0.021 0.000 0.853 161 P CB 0.219 31.938 31.700 0.033 0.000 0.788 162 D N -1.143 119.283 120.400 0.043 0.000 2.525 162 D HA 0.264 4.949 4.640 0.076 0.000 0.229 162 D C 1.121 177.436 176.300 0.026 0.000 1.202 162 D CA 0.342 54.386 54.000 0.074 0.000 0.828 162 D CB 0.210 41.116 40.800 0.176 0.000 1.008 162 D HN 0.050 nan 8.370 nan 0.000 0.493 163 G N 0.725 109.528 108.800 0.005 0.000 2.697 163 G HA2 -0.234 3.771 3.960 0.076 0.000 0.240 163 G HA3 -0.234 3.771 3.960 0.076 0.000 0.240 163 G C -0.196 174.684 174.900 -0.034 0.000 1.346 163 G CA -0.394 44.702 45.100 -0.007 0.000 0.887 163 G HN 0.184 nan 8.290 nan 0.000 0.569 164 T N 0.870 115.409 114.554 -0.025 0.000 2.848 164 T HA 0.578 4.974 4.350 0.076 0.000 0.285 164 T C 0.135 174.824 174.700 -0.017 0.000 0.995 164 T CA -0.562 61.519 62.100 -0.033 0.000 0.970 164 T CB 1.381 70.236 68.868 -0.022 0.000 0.976 164 T HN 0.615 nan 8.240 nan 0.000 0.441 165 I N 3.593 124.143 120.570 -0.033 0.000 2.331 165 I HA 0.366 4.581 4.170 0.076 0.000 0.292 165 I C -0.201 175.918 176.117 0.002 0.000 0.998 165 I CA -0.889 60.403 61.300 -0.014 0.000 1.267 165 I CB 1.102 39.077 38.000 -0.042 0.000 1.386 165 I HN 0.466 nan 8.210 nan 0.000 0.476 166 L N 6.684 127.922 121.223 0.025 0.000 2.275 166 L HA 0.704 5.090 4.340 0.076 0.000 0.288 166 L C -0.067 176.817 176.870 0.022 0.000 1.046 166 L CA -0.076 54.790 54.840 0.044 0.000 0.805 166 L CB 1.226 43.328 42.059 0.072 0.000 1.193 166 L HN 0.706 nan 8.230 nan 0.000 0.426 167 A N 6.216 129.054 122.820 0.031 0.000 2.304 167 A HA 0.794 5.160 4.320 0.076 0.000 0.314 167 A C -1.368 176.253 177.584 0.062 0.000 1.187 167 A CA -0.470 51.575 52.037 0.012 0.000 0.810 167 A CB 0.596 19.595 19.000 -0.003 0.000 1.183 167 A HN 0.700 nan 8.150 nan 0.000 0.487 168 L N -0.931 120.332 121.223 0.067 0.000 2.403 168 L HA 0.663 5.048 4.340 0.076 0.000 0.253 168 L C 0.541 177.495 176.870 0.141 0.000 1.045 168 L CA -0.640 54.263 54.840 0.106 0.000 0.845 168 L CB 0.353 42.465 42.059 0.087 0.000 1.447 168 L HN 0.639 nan 8.230 nan 0.000 0.411 169 H N -0.739 118.363 119.070 0.054 0.000 2.273 169 H HA 0.266 4.870 4.556 0.080 0.000 0.311 169 H C -0.059 175.222 175.328 -0.077 0.000 1.057 169 H CA 1.236 57.280 56.048 -0.006 0.000 1.360 169 H CB 0.067 29.793 29.762 -0.060 0.000 1.414 169 H HN 0.723 nan 8.280 nan 0.000 0.516 170 H N 2.193 121.199 119.070 -0.106 0.000 2.878 170 H HA 0.190 4.791 4.556 0.074 0.000 0.290 170 H C -2.169 173.054 175.328 -0.174 0.000 1.065 170 H CA -1.966 53.916 56.048 -0.278 0.000 1.477 170 H CB 0.528 30.131 29.762 -0.263 0.000 1.484 170 H HN 0.394 nan 8.280 nan 0.000 0.504 171 P HA 0.076 nan 4.420 nan 0.000 0.280 171 P C -2.534 174.672 177.300 -0.157 0.000 1.244 171 P CA -1.959 61.086 63.100 -0.092 0.000 0.784 171 P CB 1.147 32.804 31.700 -0.071 0.000 0.913 172 P HA 0.188 nan 4.420 nan 0.000 0.220 172 P C -0.248 176.808 177.300 -0.407 0.000 1.806 172 P CA 0.131 62.873 63.100 -0.597 0.000 0.976 172 P CB -0.581 30.264 31.700 -1.425 0.000 1.952 173 I N -2.213 118.265 120.570 -0.152 0.000 2.828 173 I HA 0.690 4.905 4.170 0.076 0.000 0.302 173 I C -2.831 173.296 176.117 0.017 0.000 1.101 173 I CA -3.576 57.711 61.300 -0.023 0.000 1.031 173 I CB 1.944 39.952 38.000 0.013 0.000 1.231 173 I HN -0.258 nan 8.210 nan 0.000 0.427 174 P HA 0.112 nan 4.420 nan 0.000 0.267 174 P C -0.644 176.700 177.300 0.074 0.000 1.200 174 P CA 0.044 63.181 63.100 0.060 0.000 0.772 174 P CB 0.520 32.259 31.700 0.065 0.000 0.855 175 S N 1.197 116.942 115.700 0.075 0.000 2.448 175 S HA 0.131 4.647 4.470 0.076 0.000 0.279 175 S C 1.275 175.929 174.600 0.090 0.000 1.195 175 S CA -0.623 57.635 58.200 0.098 0.000 1.051 175 S CB 0.164 63.419 63.200 0.093 0.000 0.948 175 S HN 0.439 nan 8.310 nan 0.000 0.493 176 V N 2.477 122.459 119.914 0.112 0.000 3.633 176 V HA 0.451 4.617 4.120 0.076 0.000 0.283 176 V C -0.077 176.040 176.094 0.038 0.000 1.305 176 V CA 0.452 62.791 62.300 0.066 0.000 1.153 176 V CB -0.931 30.923 31.823 0.052 0.000 0.950 176 V HN 0.630 nan 8.190 nan 0.000 0.432 177 L N -0.477 120.785 121.223 0.065 0.000 2.409 177 L HA 0.594 4.980 4.340 0.076 0.000 0.262 177 L C 0.412 177.311 176.870 0.050 0.000 0.992 177 L CA -0.711 54.155 54.840 0.043 0.000 0.817 177 L CB 2.092 44.181 42.059 0.050 0.000 1.350 177 L HN -0.097 nan 8.230 nan 0.000 0.411 178 D N 1.528 121.947 120.400 0.032 0.000 2.091 178 D HA -0.104 4.582 4.640 0.076 0.000 0.199 178 D C 1.818 178.140 176.300 0.036 0.000 0.980 178 D CA 1.649 55.667 54.000 0.031 0.000 0.831 178 D CB -0.006 40.805 40.800 0.019 0.000 0.987 178 D HN 0.625 nan 8.370 nan 0.000 0.460 179 M N -0.359 119.258 119.600 0.028 0.000 2.706 179 M HA 0.093 4.619 4.480 0.076 0.000 0.253 179 M C 1.540 177.867 176.300 0.044 0.000 1.063 179 M CA 1.043 56.358 55.300 0.025 0.000 1.067 179 M CB -0.164 32.440 32.600 0.006 0.000 1.423 179 M HN -0.096 nan 8.290 nan 0.000 0.530 180 A N -0.052 122.808 122.820 0.067 0.000 2.140 180 A HA 0.258 4.624 4.320 0.076 0.000 0.209 180 A C 2.088 179.749 177.584 0.128 0.000 1.181 180 A CA 0.258 52.358 52.037 0.105 0.000 0.824 180 A CB -0.276 18.797 19.000 0.123 0.000 0.879 180 A HN 0.313 nan 8.150 nan 0.000 0.480 181 V N 0.930 120.899 119.914 0.092 0.000 2.427 181 V HA -0.206 3.959 4.120 0.076 0.000 0.248 181 V C 2.915 179.058 176.094 0.081 0.000 1.051 181 V CA 2.376 64.723 62.300 0.079 0.000 1.048 181 V CB -1.476 30.378 31.823 0.052 0.000 0.666 181 V HN 0.787 nan 8.190 nan 0.000 0.456 182 T N -0.569 114.034 114.554 0.082 0.000 3.035 182 T HA -0.069 4.327 4.350 0.076 0.000 0.268 182 T C 1.417 176.205 174.700 0.147 0.000 1.109 182 T CA 1.449 63.596 62.100 0.079 0.000 1.119 182 T CB -0.115 68.791 68.868 0.063 0.000 0.900 182 T HN 0.558 nan 8.240 nan 0.000 0.503 183 V N -0.703 119.338 119.914 0.212 0.000 3.427 183 V HA 0.361 4.527 4.120 0.076 0.000 0.305 183 V C 0.695 176.995 176.094 0.343 0.000 1.412 183 V CA -0.673 61.836 62.300 0.348 0.000 1.086 183 V CB -0.837 31.250 31.823 0.439 0.000 0.964 183 V HN 0.686 nan 8.190 nan 0.000 0.439 184 E N 1.133 121.460 120.200 0.213 0.000 2.397 184 E HA 0.274 4.669 4.350 0.076 0.000 0.254 184 E C -0.222 176.390 176.600 0.020 0.000 1.231 184 E CA -0.845 55.635 56.400 0.134 0.000 0.954 184 E CB 1.035 30.792 29.700 0.095 0.000 1.024 184 E HN 0.296 nan 8.360 nan 0.000 0.481 185 L N 1.647 122.851 121.223 -0.032 0.000 2.361 185 L HA 0.206 4.592 4.340 0.076 0.000 0.278 185 L C -0.211 176.626 176.870 -0.055 0.000 1.113 185 L CA 0.286 55.062 54.840 -0.106 0.000 0.849 185 L CB 0.228 42.235 42.059 -0.087 0.000 1.155 185 L HN 0.497 nan 8.230 nan 0.000 0.452 186 R N 2.965 123.444 120.500 -0.036 0.000 2.543 186 R HA 0.224 4.610 4.340 0.076 0.000 0.268 186 R C -0.149 176.148 176.300 -0.005 0.000 1.067 186 R CA -0.688 55.407 56.100 -0.009 0.000 1.142 186 R CB 0.311 30.613 30.300 0.003 0.000 1.110 186 R HN 0.729 nan 8.270 nan 0.000 0.549 187 D N 1.082 121.488 120.400 0.010 0.000 2.802 187 D HA -0.180 4.505 4.640 0.076 0.000 0.229 187 D C 0.333 176.663 176.300 0.050 0.000 1.203 187 D CA 0.811 54.829 54.000 0.029 0.000 0.712 187 D CB -0.297 40.518 40.800 0.025 0.000 0.973 187 D HN 0.584 nan 8.370 nan 0.000 0.407 188 Q N 0.243 120.081 119.800 0.063 0.000 2.187 188 Q HA -0.006 4.380 4.340 0.076 0.000 0.199 188 Q C 2.402 178.576 176.000 0.290 0.000 0.957 188 Q CA 1.211 57.086 55.803 0.119 0.000 0.857 188 Q CB 0.018 28.778 28.738 0.036 0.000 0.929 188 Q HN 0.566 nan 8.270 nan 0.000 0.453 189 A N 1.487 124.423 122.820 0.195 0.000 1.948 189 A HA -0.249 4.117 4.320 0.076 0.000 0.220 189 A C 2.299 179.957 177.584 0.122 0.000 1.177 189 A CA 1.828 53.954 52.037 0.149 0.000 0.636 189 A CB -0.820 18.232 19.000 0.086 0.000 0.815 189 A HN 0.416 nan 8.150 nan 0.000 0.449 190 A N -0.635 122.252 122.820 0.111 0.000 1.877 190 A HA -0.027 4.338 4.320 0.076 0.000 0.216 190 A C 2.153 179.808 177.584 0.118 0.000 1.186 190 A CA 1.747 53.838 52.037 0.090 0.000 0.620 190 A CB -0.668 18.374 19.000 0.071 0.000 0.822 190 A HN 0.747 nan 8.150 nan 0.000 0.443 191 L N 0.200 121.530 121.223 0.177 0.000 2.012 191 L HA -0.062 4.324 4.340 0.076 0.000 0.210 191 L C 2.429 179.447 176.870 0.248 0.000 1.073 191 L CA 2.489 57.467 54.840 0.231 0.000 0.748 191 L CB -1.091 41.133 42.059 0.275 0.000 0.891 191 L HN 0.310 nan 8.230 nan 0.000 0.431 192 G N -0.955 108.007 108.800 0.270 0.000 2.442 192 G HA2 -0.267 3.739 3.960 0.076 0.000 0.219 192 G HA3 -0.267 3.739 3.960 0.076 0.000 0.219 192 G C 1.727 176.572 174.900 -0.091 0.000 1.141 192 G CA 0.779 45.793 45.100 -0.142 0.000 0.763 192 G HN 0.413 nan 8.290 nan 0.000 0.554 193 R N -0.375 120.120 120.500 -0.008 0.000 2.120 193 R HA -0.012 4.374 4.340 0.076 0.000 0.234 193 R C 2.534 178.833 176.300 -0.001 0.000 1.123 193 R CA 1.082 57.176 56.100 -0.010 0.000 0.975 193 R CB -0.317 29.991 30.300 0.012 0.000 0.866 193 R HN 0.351 nan 8.270 nan 0.000 0.446 194 V N 1.020 120.951 119.914 0.028 0.000 2.535 194 V HA -0.114 4.051 4.120 0.076 0.000 0.246 194 V C 2.119 178.225 176.094 0.019 0.000 1.045 194 V CA 1.243 63.561 62.300 0.031 0.000 1.058 194 V CB -0.202 31.656 31.823 0.059 0.000 0.689 194 V HN 0.263 nan 8.190 nan 0.000 0.461 195 L N -0.498 120.740 121.223 0.024 0.000 2.240 195 L HA 0.040 4.426 4.340 0.076 0.000 0.211 195 L C 1.569 178.423 176.870 -0.027 0.000 1.106 195 L CA 0.425 55.275 54.840 0.016 0.000 0.793 195 L CB -0.257 41.836 42.059 0.057 0.000 0.927 195 L HN 0.180 nan 8.230 nan 0.000 0.446 196 R N 0.651 121.116 120.500 -0.059 0.000 2.421 196 R HA 0.197 4.583 4.340 0.076 0.000 0.305 196 R C 0.975 177.251 176.300 -0.041 0.000 1.039 196 R CA 0.933 56.991 56.100 -0.070 0.000 1.003 196 R CB 0.207 30.451 30.300 -0.093 0.000 0.959 196 R HN 0.307 nan 8.270 nan 0.000 0.427 197 G N 2.464 111.244 108.800 -0.033 0.000 2.176 197 G HA2 -0.342 3.664 3.960 0.076 0.000 0.253 197 G HA3 -0.342 3.664 3.960 0.076 0.000 0.253 197 G C 0.306 175.195 174.900 -0.017 0.000 0.979 197 G CA 0.498 45.585 45.100 -0.022 0.000 0.641 197 G HN 0.784 nan 8.290 nan 0.000 0.530 198 T N -1.440 113.105 114.554 -0.016 0.000 2.793 198 T HA 0.482 4.878 4.350 0.076 0.000 0.299 198 T C 0.949 175.644 174.700 -0.008 0.000 1.038 198 T CA 0.681 62.772 62.100 -0.014 0.000 0.948 198 T CB 1.105 69.964 68.868 -0.015 0.000 1.231 198 T HN 0.381 nan 8.240 nan 0.000 0.538 199 D N -0.516 119.879 120.400 -0.009 0.000 2.395 199 D HA 0.100 4.786 4.640 0.076 0.000 0.226 199 D C 0.094 176.397 176.300 0.005 0.000 1.146 199 D CA -0.476 53.522 54.000 -0.002 0.000 0.830 199 D CB -0.912 39.884 40.800 -0.007 0.000 0.958 199 D HN 0.303 nan 8.370 nan 0.000 0.501 200 V N 1.286 121.207 119.914 0.012 0.000 2.446 200 V HA 0.111 4.276 4.120 0.076 0.000 0.276 200 V C 1.464 177.581 176.094 0.039 0.000 1.030 200 V CA -0.021 62.295 62.300 0.027 0.000 1.033 200 V CB 0.611 32.460 31.823 0.043 0.000 0.993 200 V HN 0.120 nan 8.190 nan 0.000 0.477 201 R N 3.052 123.580 120.500 0.045 0.000 2.225 201 R HA 0.537 4.923 4.340 0.076 0.000 0.194 201 R C 0.482 176.838 176.300 0.092 0.000 0.957 201 R CA 0.726 56.862 56.100 0.061 0.000 1.042 201 R CB 0.618 30.951 30.300 0.056 0.000 1.004 201 R HN 0.736 nan 8.270 nan 0.000 0.509 202 A N 0.932 123.809 122.820 0.094 0.000 2.574 202 A HA 0.591 4.957 4.320 0.076 0.000 0.297 202 A C -1.316 176.323 177.584 0.092 0.000 1.062 202 A CA -0.679 51.436 52.037 0.131 0.000 0.686 202 A CB 1.377 20.510 19.000 0.220 0.000 1.285 202 A HN 0.059 nan 8.150 nan 0.000 0.403 203 I N 2.138 122.754 120.570 0.077 0.000 2.362 203 I HA 0.366 4.582 4.170 0.076 0.000 0.289 203 I C -0.764 175.349 176.117 -0.008 0.000 0.994 203 I CA -0.393 60.934 61.300 0.044 0.000 1.158 203 I CB 1.525 39.565 38.000 0.068 0.000 1.315 203 I HN 0.465 nan 8.210 nan 0.000 0.451 204 L N 6.150 127.338 121.223 -0.058 0.000 2.295 204 L HA 0.844 5.230 4.340 0.076 0.000 0.285 204 L C 0.065 176.886 176.870 -0.081 0.000 1.035 204 L CA -0.331 54.395 54.840 -0.189 0.000 0.806 204 L CB 1.576 43.350 42.059 -0.474 0.000 1.214 204 L HN 0.729 nan 8.230 nan 0.000 0.426 205 A N 2.046 124.904 122.820 0.064 0.000 2.583 205 A HA 0.950 5.316 4.320 0.076 0.000 0.289 205 A C -0.390 177.284 177.584 0.148 0.000 1.151 205 A CA 0.093 52.179 52.037 0.082 0.000 0.695 205 A CB 1.776 20.776 19.000 0.001 0.000 1.290 205 A HN 0.747 nan 8.150 nan 0.000 0.419 206 G N -2.158 106.643 108.800 0.001 0.000 3.253 206 G HA2 0.518 4.524 3.960 0.076 0.000 0.175 206 G HA3 0.518 4.524 3.960 0.076 0.000 0.175 206 G C 0.267 175.062 174.900 -0.176 0.000 1.098 206 G CA 1.257 46.333 45.100 -0.040 0.000 0.790 206 G HN 2.137 nan 8.290 nan 0.000 0.648 207 H N -1.606 117.236 119.070 -0.381 0.000 4.843 207 H HA -0.201 4.399 4.556 0.074 0.000 0.075 207 H C 1.937 177.204 175.328 -0.101 0.000 0.584 207 H CA 2.146 57.955 56.048 -0.398 0.000 1.038 207 H CB -1.342 27.997 29.762 -0.705 0.000 0.452 207 H HN 0.202 nan 8.280 nan 0.000 0.765 208 L N -0.459 120.654 121.223 -0.184 0.000 2.156 208 L HA -0.054 4.331 4.340 0.076 0.000 0.208 208 L C 1.319 178.029 176.870 -0.267 0.000 1.095 208 L CA 1.724 56.333 54.840 -0.384 0.000 0.770 208 L CB -0.373 41.265 42.059 -0.702 0.000 0.914 208 L HN 0.644 nan 8.230 nan 0.000 0.439 209 H N -2.702 116.185 119.070 -0.305 0.000 3.641 209 H HA -0.222 4.378 4.556 0.074 0.000 0.193 209 H C -0.595 174.710 175.328 -0.038 0.000 1.013 209 H CA 0.721 56.684 56.048 -0.143 0.000 1.212 209 H CB -1.717 27.994 29.762 -0.084 0.000 1.089 209 H HN 0.531 nan 8.280 nan 0.000 0.339 210 Y N -1.503 118.831 120.300 0.057 0.000 2.477 210 Y HA 0.671 5.263 4.550 0.070 0.000 0.347 210 Y C -0.193 175.706 175.900 -0.001 0.000 0.981 210 Y CA -1.274 56.836 58.100 0.015 0.000 1.033 210 Y CB 1.211 39.679 38.460 0.014 0.000 1.245 210 Y HN -0.083 nan 8.280 nan 0.000 0.455 211 S N 2.127 117.905 115.700 0.129 0.000 2.516 211 S HA 0.456 4.972 4.470 0.076 0.000 0.282 211 S C -0.457 174.222 174.600 0.132 0.000 1.286 211 S CA -0.059 58.174 58.200 0.055 0.000 1.066 211 S CB 0.158 63.383 63.200 0.042 0.000 0.884 211 S HN 0.678 nan 8.310 nan 0.000 0.491 212 T N 3.282 117.868 114.554 0.054 0.000 2.993 212 T HA 0.534 4.930 4.350 0.076 0.000 0.312 212 T C -0.819 173.900 174.700 0.031 0.000 1.115 212 T CA -1.074 61.082 62.100 0.092 0.000 1.027 212 T CB 1.378 70.295 68.868 0.081 0.000 1.116 212 T HN 0.761 nan 8.240 nan 0.000 0.464 213 N N 0.569 119.295 118.700 0.044 0.000 2.242 213 N HA 0.864 5.650 4.740 0.076 0.000 0.292 213 N C -1.034 174.499 175.510 0.038 0.000 1.125 213 N CA -0.896 52.162 53.050 0.013 0.000 0.783 213 N CB 2.106 40.588 38.487 -0.008 0.000 1.558 213 N HN 0.886 nan 8.380 nan 0.000 0.472 214 A N 0.028 122.870 122.820 0.036 0.000 2.493 214 A HA 0.819 5.185 4.320 0.076 0.000 0.300 214 A C -1.091 176.535 177.584 0.071 0.000 1.152 214 A CA -0.441 51.632 52.037 0.059 0.000 0.643 214 A CB 0.582 19.625 19.000 0.071 0.000 1.316 214 A HN 1.045 nan 8.150 nan 0.000 0.469 215 T N -2.066 112.544 114.554 0.094 0.000 2.918 215 T HA 0.726 5.122 4.350 0.076 0.000 0.286 215 T C -0.993 173.831 174.700 0.206 0.000 1.026 215 T CA -0.401 61.770 62.100 0.119 0.000 1.031 215 T CB 1.431 70.348 68.868 0.082 0.000 1.046 215 T HN 1.419 nan 8.240 nan 0.000 0.479 216 F N 3.967 123.931 119.950 0.024 0.000 2.518 216 F HA 0.456 5.016 4.527 0.055 0.000 0.323 216 F C 0.592 176.407 175.800 0.024 0.000 1.129 216 F CA -1.434 56.581 58.000 0.025 0.000 0.920 216 F CB 1.277 40.293 39.000 0.026 0.000 1.160 216 F HN 0.944 nan 8.300 nan 0.000 0.440 217 V N 4.032 123.662 119.914 -0.474 0.000 5.257 217 V HA -0.124 4.042 4.120 0.076 0.000 0.265 217 V C 0.914 176.910 176.094 -0.163 0.000 0.646 217 V CA 1.278 63.347 62.300 -0.384 0.000 0.650 217 V CB -2.244 29.236 31.823 -0.571 0.000 0.424 217 V HN 2.473 nan 8.190 nan 0.000 0.862 218 G N 0.298 109.057 108.800 -0.068 0.000 2.212 218 G HA2 -0.289 3.717 3.960 0.076 0.000 0.266 218 G HA3 -0.289 3.717 3.960 0.076 0.000 0.266 218 G C 0.068 174.978 174.900 0.017 0.000 0.978 218 G CA 0.260 45.350 45.100 -0.016 0.000 0.632 218 G HN 1.399 nan 8.290 nan 0.000 0.537 219 I N 2.403 122.992 120.570 0.032 0.000 2.353 219 I HA 0.336 4.551 4.170 0.076 0.000 0.293 219 I C -2.053 174.125 176.117 0.103 0.000 0.992 219 I CA -2.529 58.814 61.300 0.072 0.000 1.268 219 I CB 1.595 39.647 38.000 0.087 0.000 1.387 219 I HN -0.176 nan 8.210 nan 0.000 0.478 220 P HA 0.029 nan 4.420 nan 0.000 0.263 220 P C -0.765 176.573 177.300 0.062 0.000 1.195 220 P CA 0.066 63.217 63.100 0.085 0.000 0.762 220 P CB 0.408 32.181 31.700 0.121 0.000 0.799 221 V N 3.326 123.261 119.914 0.035 0.000 2.435 221 V HA 0.468 4.633 4.120 0.076 0.000 0.290 221 V C 0.347 176.387 176.094 -0.090 0.000 1.030 221 V CA -0.261 62.037 62.300 -0.004 0.000 0.881 221 V CB 1.658 33.499 31.823 0.029 0.000 0.983 221 V HN 0.486 nan 8.190 nan 0.000 0.445 222 S N 3.881 119.487 115.700 -0.157 0.000 2.552 222 S HA 0.703 5.219 4.470 0.076 0.000 0.314 222 S C -0.918 173.688 174.600 0.010 0.000 1.099 222 S CA -0.443 57.641 58.200 -0.194 0.000 1.070 222 S CB 1.443 64.285 63.200 -0.598 0.000 0.998 222 S HN 0.472 nan 8.310 nan 0.000 0.474 223 V N 4.509 124.420 119.914 -0.004 0.000 2.398 223 V HA 0.714 4.880 4.120 0.076 0.000 0.286 223 V C 0.586 176.627 176.094 -0.088 0.000 1.026 223 V CA -0.720 61.581 62.300 0.001 0.000 0.868 223 V CB 1.163 32.938 31.823 -0.081 0.000 0.982 223 V HN 1.035 nan 8.190 nan 0.000 0.443 224 A N 3.834 126.513 122.820 -0.234 0.000 2.354 224 A HA 0.613 4.978 4.320 0.076 0.000 0.269 224 A C 0.570 178.013 177.584 -0.234 0.000 1.109 224 A CA -0.010 51.780 52.037 -0.412 0.000 0.800 224 A CB 0.792 19.218 19.000 -0.957 0.000 1.045 224 A HN 0.812 nan 8.150 nan 0.000 0.489 225 S N 0.644 116.236 115.700 -0.180 0.000 2.589 225 S HA 0.471 4.987 4.470 0.076 0.000 0.265 225 S C 0.777 175.274 174.600 -0.172 0.000 1.342 225 S CA -0.033 58.085 58.200 -0.136 0.000 1.005 225 S CB 0.229 63.382 63.200 -0.079 0.000 0.909 225 S HN 1.645 nan 8.310 nan 0.000 0.555 226 A N 2.234 124.914 122.820 -0.234 0.000 2.466 226 A HA 0.324 4.690 4.320 0.076 0.000 0.238 226 A C 1.274 178.747 177.584 -0.185 0.000 1.074 226 A CA 0.150 51.989 52.037 -0.329 0.000 0.774 226 A CB -0.276 18.262 19.000 -0.770 0.000 1.015 226 A HN 0.921 nan 8.150 nan 0.000 0.498 227 T N -0.095 114.384 114.554 -0.125 0.000 3.035 227 T HA 0.125 4.521 4.350 0.076 0.000 0.259 227 T C 0.330 174.987 174.700 -0.072 0.000 1.078 227 T CA 1.208 63.265 62.100 -0.071 0.000 1.132 227 T CB -0.497 68.364 68.868 -0.012 0.000 0.900 227 T HN 0.796 nan 8.240 nan 0.000 0.480 249 C N -1.893 117.352 119.300 -0.091 0.000 3.311 249 C HA 0.916 5.421 4.460 0.076 0.000 0.366 249 C C -1.047 173.879 174.990 -0.106 0.000 1.694 249 C CA -1.350 57.586 59.018 -0.137 0.000 1.244 249 C CB 1.136 28.784 27.740 -0.153 0.000 2.038 249 C HN 0.736 nan 8.230 nan 0.000 0.436 250 N N 0.316 118.943 118.700 -0.121 0.000 2.321 250 N HA 0.724 5.509 4.740 0.076 0.000 0.299 250 N C -1.376 174.149 175.510 0.026 0.000 1.048 250 N CA -0.296 52.741 53.050 -0.022 0.000 0.836 250 N CB 1.545 40.037 38.487 0.009 0.000 1.269 250 N HN 0.760 nan 8.380 nan 0.000 0.486 251 L N 1.511 122.760 121.223 0.044 0.000 2.307 251 L HA 0.537 4.923 4.340 0.076 0.000 0.282 251 L C -0.801 176.068 176.870 -0.001 0.000 1.051 251 L CA -0.730 54.106 54.840 -0.007 0.000 0.804 251 L CB 1.118 43.187 42.059 0.016 0.000 1.197 251 L HN 0.169 nan 8.230 nan 0.000 0.431 252 V N 2.926 122.769 119.914 -0.119 0.000 2.376 252 V HA 0.289 4.455 4.120 0.076 0.000 0.287 252 V C -0.947 174.993 176.094 -0.257 0.000 1.015 252 V CA -0.733 61.488 62.300 -0.132 0.000 0.834 252 V CB 1.231 33.007 31.823 -0.078 0.000 1.001 252 V HN 0.613 nan 8.190 nan 0.000 0.428 253 H N 2.651 121.661 119.070 -0.099 0.000 2.519 253 H HA 0.564 5.162 4.556 0.071 0.000 0.316 253 H C -0.346 174.869 175.328 -0.189 0.000 1.065 253 H CA -0.519 55.429 56.048 -0.166 0.000 1.264 253 H CB 1.725 31.390 29.762 -0.163 0.000 1.413 253 H HN 0.417 nan 8.280 nan 0.000 0.465 254 V N 5.356 125.210 119.914 -0.101 0.000 2.318 254 V HA 0.147 4.312 4.120 0.076 0.000 0.271 254 V C -0.427 175.608 176.094 -0.098 0.000 1.030 254 V CA -0.560 61.732 62.300 -0.013 0.000 0.844 254 V CB -0.692 31.198 31.823 0.111 0.000 1.015 254 V HN 0.671 nan 8.190 nan 0.000 0.460 255 Y N 5.954 126.293 120.300 0.065 0.000 2.392 255 Y HA 0.346 4.936 4.550 0.068 0.000 0.323 255 Y C -1.156 174.770 175.900 0.042 0.000 1.291 255 Y CA -1.868 56.255 58.100 0.039 0.000 1.345 255 Y CB 0.688 39.160 38.460 0.019 0.000 1.320 255 Y HN 0.392 nan 8.280 nan 0.000 0.518 256 P HA -0.104 nan 4.420 nan 0.000 0.220 256 P C 0.087 177.451 177.300 0.108 0.000 1.148 256 P CA 1.697 64.869 63.100 0.121 0.000 0.803 256 P CB 0.383 32.136 31.700 0.089 0.000 0.782 257 D N -2.817 117.654 120.400 0.118 0.000 2.469 257 D HA 0.151 4.836 4.640 0.076 0.000 0.213 257 D C 0.320 176.669 176.300 0.082 0.000 1.135 257 D CA 0.565 54.612 54.000 0.077 0.000 0.834 257 D CB 0.836 41.663 40.800 0.045 0.000 1.009 257 D HN 0.054 nan 8.370 nan 0.000 0.507 258 T N -0.645 113.984 114.554 0.125 0.000 2.775 258 T HA 0.374 4.770 4.350 0.076 0.000 0.320 258 T C -2.010 172.790 174.700 0.166 0.000 1.597 258 T CA -0.475 61.697 62.100 0.120 0.000 1.022 258 T CB 1.486 70.398 68.868 0.074 0.000 1.485 258 T HN -0.302 nan 8.240 nan 0.000 0.494 259 V N 3.062 123.051 119.914 0.125 0.000 2.444 259 V HA 0.612 4.778 4.120 0.076 0.000 0.294 259 V C -0.258 175.829 176.094 -0.012 0.000 1.022 259 V CA -0.695 61.636 62.300 0.053 0.000 0.850 259 V CB 1.690 33.507 31.823 -0.009 0.000 0.992 259 V HN 0.752 nan 8.190 nan 0.000 0.426 260 V N 5.052 124.973 119.914 0.013 0.000 2.370 260 V HA 0.449 4.615 4.120 0.076 0.000 0.279 260 V C -0.248 175.795 176.094 -0.085 0.000 1.029 260 V CA -0.593 61.742 62.300 0.058 0.000 0.870 260 V CB 1.099 33.041 31.823 0.197 0.000 0.984 260 V HN 0.811 nan 8.190 nan 0.000 0.451 261 H N 2.659 121.821 119.070 0.152 0.000 2.476 261 H HA 0.553 5.147 4.556 0.062 0.000 0.328 261 H C -0.624 174.777 175.328 0.120 0.000 1.073 261 H CA -0.461 55.668 56.048 0.136 0.000 1.229 261 H CB 1.858 31.690 29.762 0.117 0.000 1.432 261 H HN 0.582 nan 8.280 nan 0.000 0.477 262 S N 2.340 118.167 115.700 0.211 0.000 2.502 262 S HA 0.238 4.753 4.470 0.076 0.000 0.304 262 S C 0.170 174.832 174.600 0.104 0.000 1.097 262 S CA -0.861 57.428 58.200 0.148 0.000 1.045 262 S CB 2.224 65.512 63.200 0.147 0.000 1.019 262 S HN 0.297 nan 8.310 nan 0.000 0.481 263 V N 4.269 124.227 119.914 0.073 0.000 2.427 263 V HA 0.233 4.399 4.120 0.076 0.000 0.268 263 V C -0.391 175.720 176.094 0.028 0.000 1.046 263 V CA -0.343 61.979 62.300 0.037 0.000 0.970 263 V CB 0.165 32.005 31.823 0.029 0.000 1.001 263 V HN 0.689 nan 8.190 nan 0.000 0.476 264 I N 7.927 128.504 120.570 0.012 0.000 2.307 264 I HA 0.385 4.601 4.170 0.076 0.000 0.287 264 I C -1.792 174.322 176.117 -0.005 0.000 1.054 264 I CA -2.733 58.573 61.300 0.010 0.000 1.218 264 I CB 0.599 38.606 38.000 0.012 0.000 1.398 264 I HN 0.400 nan 8.210 nan 0.000 0.475 265 P HA 0.000 nan 4.420 nan 0.000 0.216 265 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 265 P CB 0.000 31.701 31.700 0.002 0.000 0.726