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 1xmp_1_A DATA FIRST_RESID 2 DATA SEQUENCE KSLVGVIMGS TSDWETMKYA CDILDELNIP YEKKVVSAHR TPDYMFEYAE DATA SEQUENCE TARERGLKVI IAGAGGAAHL PGMVAAKTNL PVIGVPVQSK ALNGLDSLLS DATA SEQUENCE IVQMPGGVPV ATVAIGKAGS TNAGLLAAQI LGSFHDDIHD ALELRREAIE DATA SEQUENCE KDVRE 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.608 176.600 0.013 0.000 0.988 2 K CA 0.000 56.291 56.287 0.007 0.000 0.838 2 K CB 0.000 32.508 32.500 0.013 0.000 1.064 3 S N 1.709 117.417 115.700 0.014 0.000 2.549 3 S HA 0.181 4.651 4.470 -0.001 0.000 0.283 3 S C 1.270 175.905 174.600 0.058 0.000 1.320 3 S CA -0.231 57.991 58.200 0.037 0.000 1.058 3 S CB 0.357 63.584 63.200 0.044 0.000 0.882 3 S HN 0.426 nan 8.310 nan 0.000 0.498 4 L N 2.400 123.668 121.223 0.076 0.000 2.515 4 L HA 0.243 4.583 4.340 -0.001 0.000 0.223 4 L C -0.340 176.593 176.870 0.105 0.000 1.079 4 L CA 0.285 55.174 54.840 0.082 0.000 0.857 4 L CB 0.327 42.414 42.059 0.046 0.000 1.050 4 L HN 0.366 nan 8.230 nan 0.000 0.476 5 V N -0.369 119.625 119.914 0.135 0.000 2.656 5 V HA 0.609 4.729 4.120 -0.001 0.000 0.307 5 V C 0.078 176.293 176.094 0.202 0.000 1.051 5 V CA -0.713 61.677 62.300 0.150 0.000 0.893 5 V CB 1.642 33.540 31.823 0.124 0.000 0.999 5 V HN 0.115 nan 8.190 nan 0.000 0.426 6 G N 2.534 111.454 108.800 0.201 0.000 2.368 6 G HA2 0.591 4.551 3.960 -0.001 0.000 0.320 6 G HA3 0.591 4.551 3.960 -0.001 0.000 0.320 6 G C -0.997 174.029 174.900 0.210 0.000 1.158 6 G CA -0.397 44.866 45.100 0.271 0.000 0.912 6 G HN 0.557 nan 8.290 nan 0.000 0.456 7 V N 3.962 124.000 119.914 0.205 0.000 2.357 7 V HA 0.533 4.653 4.120 -0.001 0.000 0.284 7 V C -0.074 176.076 176.094 0.093 0.000 1.018 7 V CA -0.463 61.923 62.300 0.144 0.000 0.841 7 V CB 0.865 32.789 31.823 0.170 0.000 0.991 7 V HN 0.635 nan 8.190 nan 0.000 0.437 8 I N 5.620 126.204 120.570 0.022 0.000 2.934 8 I HA 0.723 4.892 4.170 -0.001 0.000 0.306 8 I C -0.399 175.718 176.117 -0.000 0.000 1.110 8 I CA -0.650 60.615 61.300 -0.059 0.000 1.019 8 I CB 2.359 40.207 38.000 -0.253 0.000 1.227 8 I HN 0.683 nan 8.210 nan 0.000 0.434 9 M N 1.403 121.005 119.600 0.004 0.000 2.471 9 M HA 0.472 4.951 4.480 -0.001 0.000 0.284 9 M C -0.107 176.207 176.300 0.023 0.000 1.203 9 M CA -0.728 54.595 55.300 0.037 0.000 0.915 9 M CB 1.742 34.404 32.600 0.103 0.000 1.734 9 M HN 0.556 nan 8.290 nan 0.000 0.485 10 G N 1.353 110.165 108.800 0.020 0.000 2.443 10 G HA2 0.110 4.069 3.960 -0.001 0.000 0.219 10 G HA3 0.110 4.069 3.960 -0.001 0.000 0.219 10 G C 0.357 175.274 174.900 0.030 0.000 1.131 10 G CA 1.040 46.147 45.100 0.011 0.000 0.775 10 G HN 1.056 nan 8.290 nan 0.000 0.547 11 S N -2.166 113.562 115.700 0.047 0.000 2.579 11 S HA 0.417 4.887 4.470 -0.001 0.000 0.272 11 S C 0.939 175.584 174.600 0.076 0.000 1.141 11 S CA 0.480 58.711 58.200 0.051 0.000 0.843 11 S CB 1.299 64.527 63.200 0.046 0.000 1.122 11 S HN 0.300 nan 8.310 nan 0.000 0.468 12 T N -0.342 114.250 114.554 0.063 0.000 2.803 12 T HA -0.150 4.200 4.350 -0.001 0.000 0.269 12 T C 1.945 176.730 174.700 0.141 0.000 1.052 12 T CA 1.866 64.018 62.100 0.086 0.000 1.136 12 T CB -1.226 67.666 68.868 0.039 0.000 0.864 12 T HN 1.096 nan 8.240 nan 0.000 0.467 13 S N 1.723 117.485 115.700 0.103 0.000 2.447 13 S HA -0.114 4.356 4.470 -0.001 0.000 0.233 13 S C 1.493 176.162 174.600 0.115 0.000 1.006 13 S CA 0.902 59.162 58.200 0.102 0.000 0.957 13 S CB -0.457 62.782 63.200 0.065 0.000 0.773 13 S HN 0.469 nan 8.310 nan 0.000 0.507 14 D N 0.509 120.983 120.400 0.124 0.000 2.312 14 D HA -0.048 4.592 4.640 -0.001 0.000 0.211 14 D C 1.312 177.711 176.300 0.165 0.000 0.964 14 D CA 0.373 54.443 54.000 0.116 0.000 0.877 14 D CB -0.414 40.447 40.800 0.102 0.000 0.924 14 D HN 0.646 nan 8.370 nan 0.000 0.515 15 W N 2.035 123.350 121.300 0.025 0.000 2.374 15 W HA -0.181 4.479 4.660 -0.001 0.000 0.288 15 W C 1.247 177.784 176.519 0.030 0.000 1.218 15 W CA 0.713 58.072 57.345 0.023 0.000 1.245 15 W CB 0.329 29.797 29.460 0.015 0.000 1.126 15 W HN -0.104 nan 8.180 nan 0.000 0.545 16 E N -0.073 120.087 120.200 -0.065 0.000 2.160 16 E HA -0.172 4.178 4.350 -0.001 0.000 0.195 16 E C 2.008 178.548 176.600 -0.099 0.000 0.991 16 E CA 2.038 58.351 56.400 -0.145 0.000 0.810 16 E CB -0.842 28.857 29.700 -0.002 0.000 0.742 16 E HN 0.258 nan 8.360 nan 0.000 0.466 17 T N 0.887 115.419 114.554 -0.037 0.000 2.852 17 T HA -0.007 4.342 4.350 -0.001 0.000 0.256 17 T C 1.702 176.400 174.700 -0.003 0.000 1.038 17 T CA 0.718 62.837 62.100 0.031 0.000 1.141 17 T CB 0.023 68.898 68.868 0.012 0.000 0.869 17 T HN 0.035 nan 8.240 nan 0.000 0.439 18 M N 1.213 120.746 119.600 -0.112 0.000 2.476 18 M HA 0.152 4.631 4.480 -0.001 0.000 0.262 18 M C 2.004 178.078 176.300 -0.377 0.000 1.079 18 M CA 0.857 56.089 55.300 -0.113 0.000 1.104 18 M CB -0.960 31.689 32.600 0.080 0.000 1.409 18 M HN 0.165 nan 8.290 nan 0.000 0.467 19 K N -0.114 119.731 120.400 -0.925 0.000 2.209 19 K HA -0.181 4.139 4.320 -0.001 0.000 0.204 19 K C 1.685 177.935 176.600 -0.583 0.000 1.048 19 K CA 1.405 56.999 56.287 -1.155 0.000 0.940 19 K CB -0.075 31.547 32.500 -1.463 0.000 0.729 19 K HN 0.212 nan 8.250 nan 0.000 0.451 20 Y N 0.139 120.239 120.300 -0.334 0.000 2.181 20 Y HA -0.201 4.348 4.550 -0.001 0.000 0.288 20 Y C 2.373 178.169 175.900 -0.175 0.000 1.146 20 Y CA 1.288 59.263 58.100 -0.208 0.000 1.164 20 Y CB -0.405 37.958 38.460 -0.163 0.000 0.982 20 Y HN 0.171 nan 8.280 nan 0.000 0.515 21 A N -0.825 121.975 122.820 -0.034 0.000 1.908 21 A HA -0.220 4.099 4.320 -0.001 0.000 0.218 21 A C 2.278 179.749 177.584 -0.189 0.000 1.181 21 A CA 1.862 53.848 52.037 -0.085 0.000 0.627 21 A CB -1.439 17.519 19.000 -0.070 0.000 0.818 21 A HN 0.589 nan 8.150 nan 0.000 0.445 22 C N -0.539 118.619 119.300 -0.238 0.000 2.440 22 C HA -0.059 4.400 4.460 -0.001 0.000 0.278 22 C C 2.326 177.166 174.990 -0.250 0.000 1.295 22 C CA 0.866 59.645 59.018 -0.397 0.000 1.738 22 C CB -1.172 26.506 27.740 -0.104 0.000 1.987 22 C HN 0.591 nan 8.230 nan 0.000 0.492 23 D N 1.141 121.447 120.400 -0.156 0.000 2.123 23 D HA -0.094 4.546 4.640 -0.001 0.000 0.196 23 D C 2.055 178.312 176.300 -0.072 0.000 0.992 23 D CA 1.070 55.013 54.000 -0.095 0.000 0.833 23 D CB -0.321 40.400 40.800 -0.131 0.000 0.954 23 D HN 0.299 nan 8.370 nan 0.000 0.455 24 I N 0.716 121.234 120.570 -0.085 0.000 2.179 24 I HA -0.209 3.961 4.170 -0.001 0.000 0.242 24 I C 2.494 178.565 176.117 -0.077 0.000 1.088 24 I CA 0.808 62.068 61.300 -0.066 0.000 1.357 24 I CB -0.876 37.089 38.000 -0.059 0.000 1.051 24 I HN 0.074 nan 8.210 nan 0.000 0.409 25 L N 0.070 121.207 121.223 -0.144 0.000 2.083 25 L HA -0.222 4.117 4.340 -0.001 0.000 0.209 25 L C 2.238 179.113 176.870 0.008 0.000 1.083 25 L CA 1.163 55.931 54.840 -0.120 0.000 0.752 25 L CB -0.669 41.202 42.059 -0.314 0.000 0.899 25 L HN 0.216 nan 8.230 nan 0.000 0.433 26 D N 0.025 120.448 120.400 0.038 0.000 2.097 26 D HA -0.217 4.422 4.640 -0.001 0.000 0.195 26 D C 2.036 178.367 176.300 0.052 0.000 0.989 26 D CA 1.165 55.237 54.000 0.120 0.000 0.827 26 D CB -0.030 40.846 40.800 0.127 0.000 0.966 26 D HN 0.342 nan 8.370 nan 0.000 0.456 27 E N 0.188 120.398 120.200 0.016 0.000 2.097 27 E HA -0.162 4.187 4.350 -0.001 0.000 0.196 27 E C 1.825 178.424 176.600 -0.001 0.000 1.000 27 E CA 0.740 57.142 56.400 0.003 0.000 0.804 27 E CB -0.046 29.648 29.700 -0.010 0.000 0.740 27 E HN 0.236 nan 8.360 nan 0.000 0.454 28 L N 0.808 122.026 121.223 -0.008 0.000 2.612 28 L HA 0.052 4.391 4.340 -0.001 0.000 0.230 28 L C 0.050 176.916 176.870 -0.008 0.000 1.140 28 L CA -0.159 54.671 54.840 -0.016 0.000 0.896 28 L CB -0.159 41.881 42.059 -0.033 0.000 1.065 28 L HN 0.113 nan 8.230 nan 0.000 0.447 29 N N 0.850 119.560 118.700 0.016 0.000 2.740 29 N HA -0.194 4.546 4.740 -0.001 0.000 0.248 29 N C -0.312 175.211 175.510 0.022 0.000 1.062 29 N CA 0.879 53.944 53.050 0.026 0.000 0.704 29 N CB -1.428 37.064 38.487 0.007 0.000 0.968 29 N HN 0.351 nan 8.380 nan 0.000 0.547 30 I N 1.591 122.189 120.570 0.048 0.000 2.315 30 I HA 0.229 4.398 4.170 -0.001 0.000 0.291 30 I C -1.779 174.426 176.117 0.147 0.000 1.006 30 I CA -1.787 59.538 61.300 0.041 0.000 1.265 30 I CB 1.341 39.346 38.000 0.008 0.000 1.387 30 I HN -0.190 nan 8.210 nan 0.000 0.475 31 P HA 0.127 nan 4.420 nan 0.000 0.271 31 P C -1.477 175.922 177.300 0.166 0.000 1.220 31 P CA 0.267 63.416 63.100 0.082 0.000 0.768 31 P CB 0.412 32.121 31.700 0.014 0.000 0.848 32 Y N -0.469 119.847 120.300 0.027 0.000 2.655 32 Y HA 0.675 5.224 4.550 -0.001 0.000 0.336 32 Y C -0.860 175.074 175.900 0.056 0.000 1.154 32 Y CA -1.438 56.690 58.100 0.047 0.000 1.055 32 Y CB 1.326 39.819 38.460 0.055 0.000 1.295 32 Y HN 0.483 nan 8.280 nan 0.000 0.465 33 E N 1.330 121.620 120.200 0.151 0.000 2.277 33 E HA 0.603 4.953 4.350 -0.001 0.000 0.266 33 E C -1.847 174.902 176.600 0.250 0.000 0.901 33 E CA -1.343 55.104 56.400 0.078 0.000 0.782 33 E CB 2.903 32.661 29.700 0.097 0.000 1.228 33 E HN 0.713 nan 8.360 nan 0.000 0.424 34 K N 1.863 122.359 120.400 0.160 0.000 2.378 34 K HA 0.593 4.912 4.320 -0.001 0.000 0.252 34 K C -0.924 175.701 176.600 0.042 0.000 0.931 34 K CA -1.171 55.215 56.287 0.165 0.000 0.794 34 K CB 1.845 34.478 32.500 0.221 0.000 1.181 34 K HN 0.250 nan 8.250 nan 0.000 0.425 35 K N 1.853 122.265 120.400 0.020 0.000 2.546 35 K HA 0.271 4.591 4.320 -0.001 0.000 0.264 35 K C -1.143 175.445 176.600 -0.020 0.000 0.937 35 K CA -0.860 55.422 56.287 -0.009 0.000 0.833 35 K CB 2.533 35.025 32.500 -0.014 0.000 1.378 35 K HN 0.486 nan 8.250 nan 0.000 0.432 36 V N 2.354 122.275 119.914 0.010 0.000 2.432 36 V HA 0.305 4.425 4.120 -0.001 0.000 0.271 36 V C -0.187 175.963 176.094 0.094 0.000 1.046 36 V CA -0.595 61.723 62.300 0.031 0.000 0.945 36 V CB 1.122 32.958 31.823 0.023 0.000 0.992 36 V HN 0.385 nan 8.190 nan 0.000 0.471 37 V N 4.216 124.149 119.914 0.031 0.000 2.488 37 V HA 0.391 4.510 4.120 -0.001 0.000 0.293 37 V C -0.110 175.999 176.094 0.025 0.000 1.027 37 V CA -0.313 62.015 62.300 0.048 0.000 0.862 37 V CB 1.940 33.624 31.823 -0.232 0.000 1.008 37 V HN 0.811 nan 8.190 nan 0.000 0.428 38 S N 3.354 119.098 115.700 0.074 0.000 2.433 38 S HA 0.637 5.106 4.470 -0.001 0.000 0.310 38 S C 1.230 175.820 174.600 -0.016 0.000 1.097 38 S CA 0.185 58.394 58.200 0.016 0.000 1.103 38 S CB 1.690 64.909 63.200 0.033 0.000 0.992 38 S HN 1.007 nan 8.310 nan 0.000 0.469 39 A N 4.384 127.131 122.820 -0.123 0.000 1.940 39 A HA -0.096 4.223 4.320 -0.001 0.000 0.219 39 A C 1.649 179.128 177.584 -0.175 0.000 1.176 39 A CA 1.556 53.476 52.037 -0.195 0.000 0.631 39 A CB -0.664 18.121 19.000 -0.358 0.000 0.814 39 A HN 0.950 nan 8.150 nan 0.000 0.446 40 H N -1.562 117.518 119.070 0.017 0.000 2.604 40 H HA 0.198 4.754 4.556 -0.000 0.000 0.273 40 H C 1.952 177.278 175.328 -0.003 0.000 0.971 40 H CA 0.894 56.940 56.048 -0.003 0.000 1.249 40 H CB 0.128 29.870 29.762 -0.034 0.000 1.449 40 H HN 0.521 nan 8.280 nan 0.000 0.512 41 R N 0.401 120.960 120.500 0.098 0.000 2.254 41 R HA 0.061 4.401 4.340 -0.001 0.000 0.193 41 R C 0.493 176.817 176.300 0.041 0.000 0.929 41 R CA 1.120 57.255 56.100 0.058 0.000 1.038 41 R CB 0.588 30.914 30.300 0.044 0.000 1.009 41 R HN 0.136 nan 8.270 nan 0.000 0.512 42 T N -1.635 112.953 114.554 0.057 0.000 3.630 42 T HA 0.254 4.603 4.350 -0.001 0.000 0.238 42 T C -2.160 172.598 174.700 0.096 0.000 1.195 42 T CA -1.483 60.670 62.100 0.087 0.000 1.433 42 T CB 1.130 70.091 68.868 0.155 0.000 0.940 42 T HN -0.143 nan 8.240 nan 0.000 0.641 43 P HA -0.066 nan 4.420 nan 0.000 0.217 43 P C 0.837 178.064 177.300 -0.122 0.000 1.150 43 P CA 1.084 64.142 63.100 -0.070 0.000 0.832 43 P CB 0.308 31.935 31.700 -0.121 0.000 0.787 44 D N -1.076 119.292 120.400 -0.053 0.000 2.097 44 D HA -0.172 4.467 4.640 -0.001 0.000 0.197 44 D C 2.037 178.427 176.300 0.151 0.000 0.984 44 D CA 1.003 55.000 54.000 -0.005 0.000 0.826 44 D CB -1.072 39.742 40.800 0.022 0.000 0.973 44 D HN 0.135 nan 8.370 nan 0.000 0.460 45 Y N 1.441 121.767 120.300 0.043 0.000 2.151 45 Y HA -0.227 4.322 4.550 -0.002 0.000 0.284 45 Y C 2.349 178.338 175.900 0.149 0.000 1.166 45 Y CA 1.460 59.612 58.100 0.086 0.000 1.163 45 Y CB -0.426 38.066 38.460 0.053 0.000 0.974 45 Y HN -0.105 nan 8.280 nan 0.000 0.511 46 M N -1.526 118.148 119.600 0.124 0.000 2.080 46 M HA -0.246 4.233 4.480 -0.001 0.000 0.260 46 M C 1.741 178.206 176.300 0.275 0.000 1.068 46 M CA 2.009 57.376 55.300 0.111 0.000 1.109 46 M CB -0.442 32.243 32.600 0.141 0.000 1.342 46 M HN 0.256 nan 8.290 nan 0.000 0.405 47 F N 1.283 121.252 119.950 0.033 0.000 2.171 47 F HA -0.147 4.378 4.527 -0.003 0.000 0.300 47 F C 2.263 178.076 175.800 0.022 0.000 1.090 47 F CA 1.494 59.514 58.000 0.032 0.000 1.293 47 F CB -0.978 38.044 39.000 0.037 0.000 1.013 47 F HN 0.298 nan 8.300 nan 0.000 0.486 48 E N -1.200 119.128 120.200 0.212 0.000 2.051 48 E HA -0.291 4.059 4.350 -0.001 0.000 0.192 48 E C 2.088 178.701 176.600 0.022 0.000 0.991 48 E CA 1.640 58.100 56.400 0.101 0.000 0.799 48 E CB -0.589 29.178 29.700 0.112 0.000 0.748 48 E HN 0.432 nan 8.360 nan 0.000 0.449 49 Y N 1.223 121.443 120.300 -0.134 0.000 2.081 49 Y HA -0.319 4.234 4.550 0.005 0.000 0.280 49 Y C 2.292 178.141 175.900 -0.084 0.000 1.163 49 Y CA 1.845 59.844 58.100 -0.168 0.000 1.135 49 Y CB -0.426 37.860 38.460 -0.291 0.000 0.970 49 Y HN 0.025 nan 8.280 nan 0.000 0.498 50 A N -0.012 122.879 122.820 0.118 0.000 1.877 50 A HA -0.226 4.093 4.320 -0.001 0.000 0.216 50 A C 2.093 179.634 177.584 -0.072 0.000 1.186 50 A CA 1.947 54.005 52.037 0.034 0.000 0.620 50 A CB -0.843 18.167 19.000 0.017 0.000 0.822 50 A HN 0.636 nan 8.150 nan 0.000 0.443 51 E N -0.904 119.255 120.200 -0.068 0.000 2.085 51 E HA -0.162 4.188 4.350 -0.001 0.000 0.194 51 E C 2.031 178.579 176.600 -0.086 0.000 0.994 51 E CA 1.780 58.135 56.400 -0.075 0.000 0.801 51 E CB -0.168 29.510 29.700 -0.037 0.000 0.743 51 E HN 0.841 nan 8.360 nan 0.000 0.453 52 T N -2.555 111.927 114.554 -0.119 0.000 3.060 52 T HA 0.343 4.692 4.350 -0.001 0.000 0.249 52 T C 1.815 176.410 174.700 -0.176 0.000 1.079 52 T CA 0.347 62.370 62.100 -0.128 0.000 1.013 52 T CB 0.452 69.248 68.868 -0.120 0.000 0.975 52 T HN 0.118 nan 8.240 nan 0.000 0.518 53 A N 2.582 125.263 122.820 -0.232 0.000 1.892 53 A HA -0.150 4.170 4.320 -0.001 0.000 0.218 53 A C 2.488 179.999 177.584 -0.122 0.000 1.188 53 A CA 1.938 53.830 52.037 -0.242 0.000 0.631 53 A CB -0.823 18.055 19.000 -0.203 0.000 0.822 53 A HN 0.533 nan 8.150 nan 0.000 0.447 54 R N -0.202 120.248 120.500 -0.083 0.000 2.070 54 R HA -0.168 4.172 4.340 -0.001 0.000 0.233 54 R C 2.112 178.386 176.300 -0.044 0.000 1.137 54 R CA 1.839 57.910 56.100 -0.049 0.000 0.945 54 R CB -0.347 29.928 30.300 -0.042 0.000 0.845 54 R HN 0.696 nan 8.270 nan 0.000 0.430 55 E N -0.120 120.049 120.200 -0.052 0.000 2.130 55 E HA -0.224 4.126 4.350 -0.001 0.000 0.196 55 E C 1.955 178.531 176.600 -0.041 0.000 0.998 55 E CA 1.361 57.736 56.400 -0.042 0.000 0.806 55 E CB -0.076 29.598 29.700 -0.044 0.000 0.738 55 E HN 0.348 nan 8.360 nan 0.000 0.459 56 R N -0.646 119.817 120.500 -0.062 0.000 2.323 56 R HA 0.054 4.393 4.340 -0.001 0.000 0.198 56 R C 1.110 177.391 176.300 -0.032 0.000 0.988 56 R CA 0.556 56.621 56.100 -0.057 0.000 1.041 56 R CB 0.414 30.655 30.300 -0.098 0.000 0.926 56 R HN 0.312 nan 8.270 nan 0.000 0.476 57 G N 0.683 109.471 108.800 -0.020 0.000 2.179 57 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.220 57 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.220 57 G C 0.099 175.018 174.900 0.031 0.000 0.990 57 G CA -0.525 44.582 45.100 0.011 0.000 0.646 57 G HN 0.114 nan 8.290 nan 0.000 0.517 58 L N 0.138 121.368 121.223 0.012 0.000 2.439 58 L HA 0.387 4.727 4.340 -0.001 0.000 0.269 58 L C 1.490 178.399 176.870 0.066 0.000 1.179 58 L CA -0.338 54.527 54.840 0.041 0.000 0.828 58 L CB 0.619 42.690 42.059 0.019 0.000 1.106 58 L HN -0.079 nan 8.230 nan 0.000 0.467 59 K N 1.577 122.043 120.400 0.111 0.000 2.365 59 K HA 0.319 4.638 4.320 -0.001 0.000 0.195 59 K C -0.219 176.461 176.600 0.133 0.000 1.079 59 K CA 0.405 56.782 56.287 0.150 0.000 0.979 59 K CB 0.967 33.638 32.500 0.285 0.000 0.929 59 K HN 0.370 nan 8.250 nan 0.000 0.523 60 V N 1.706 121.690 119.914 0.117 0.000 3.012 60 V HA 0.451 4.570 4.120 -0.001 0.000 0.307 60 V C -0.808 175.348 176.094 0.103 0.000 1.166 60 V CA -0.909 61.453 62.300 0.102 0.000 0.974 60 V CB 2.808 34.690 31.823 0.099 0.000 1.040 60 V HN -0.049 nan 8.190 nan 0.000 0.428 61 I N 3.847 124.475 120.570 0.098 0.000 2.433 61 I HA 0.531 4.701 4.170 -0.001 0.000 0.292 61 I C -0.827 175.341 176.117 0.084 0.000 1.001 61 I CA -0.494 60.876 61.300 0.118 0.000 1.119 61 I CB 2.016 40.103 38.000 0.146 0.000 1.289 61 I HN 0.419 nan 8.210 nan 0.000 0.438 62 I N 5.472 126.088 120.570 0.078 0.000 2.339 62 I HA 0.571 4.741 4.170 -0.001 0.000 0.290 62 I C -0.038 176.107 176.117 0.046 0.000 0.994 62 I CA -0.299 61.031 61.300 0.050 0.000 1.191 62 I CB 1.616 39.637 38.000 0.035 0.000 1.343 62 I HN 0.600 nan 8.210 nan 0.000 0.458 63 A N 4.933 127.774 122.820 0.034 0.000 2.335 63 A HA 0.807 5.127 4.320 -0.001 0.000 0.304 63 A C -0.200 177.399 177.584 0.025 0.000 1.118 63 A CA -0.509 51.541 52.037 0.022 0.000 0.757 63 A CB 1.266 20.277 19.000 0.018 0.000 1.188 63 A HN 0.782 nan 8.150 nan 0.000 0.460 64 G N 0.558 109.375 108.800 0.028 0.000 2.388 64 G HA2 0.821 4.781 3.960 -0.001 0.000 0.330 64 G HA3 0.821 4.781 3.960 -0.001 0.000 0.330 64 G C -0.411 174.507 174.900 0.029 0.000 1.142 64 G CA 0.041 45.160 45.100 0.031 0.000 0.908 64 G HN 1.867 nan 8.290 nan 0.000 0.473 65 A N 0.452 123.288 122.820 0.027 0.000 2.599 65 A HA 0.913 5.232 4.320 -0.001 0.000 0.294 65 A C -0.240 177.362 177.584 0.029 0.000 1.055 65 A CA -0.049 52.003 52.037 0.025 0.000 0.683 65 A CB 1.382 20.393 19.000 0.018 0.000 1.278 65 A HN 1.789 nan 8.150 nan 0.000 0.412 66 G N -0.837 107.980 108.800 0.027 0.000 2.569 66 G HA2 0.827 4.786 3.960 -0.001 0.000 0.300 66 G HA3 0.827 4.786 3.960 -0.001 0.000 0.300 66 G C 0.625 175.541 174.900 0.027 0.000 1.269 66 G CA 0.323 45.439 45.100 0.027 0.000 0.959 66 G HN 2.477 nan 8.290 nan 0.000 0.478 67 G N 0.087 108.902 108.800 0.026 0.000 2.523 67 G HA2 0.214 4.173 3.960 -0.001 0.000 0.271 67 G HA3 0.214 4.173 3.960 -0.001 0.000 0.271 67 G C 0.902 175.821 174.900 0.032 0.000 1.146 67 G CA 0.571 45.684 45.100 0.021 0.000 0.961 67 G HN 2.151 nan 8.290 nan 0.000 0.549 68 A N 0.901 123.724 122.820 0.005 0.000 2.906 68 A HA 0.697 5.016 4.320 -0.001 0.000 0.289 68 A C 0.834 178.401 177.584 -0.029 0.000 1.675 68 A CA 1.457 53.489 52.037 -0.009 0.000 1.372 68 A CB -0.858 18.059 19.000 -0.139 0.000 1.091 68 A HN 2.316 nan 8.150 nan 0.000 0.579 69 A N 2.029 124.928 122.820 0.131 0.000 2.666 69 A HA 0.420 4.739 4.320 -0.001 0.000 0.312 69 A C 0.548 178.288 177.584 0.260 0.000 1.471 69 A CA -0.339 51.769 52.037 0.119 0.000 1.134 69 A CB -0.669 18.383 19.000 0.086 0.000 1.129 69 A HN 0.901 nan 8.150 nan 0.000 0.539 70 H N 1.773 120.863 119.070 0.033 0.000 2.592 70 H HA 0.003 4.558 4.556 -0.001 0.000 0.265 70 H C 1.721 177.030 175.328 -0.032 0.000 0.955 70 H CA 0.221 56.276 56.048 0.012 0.000 1.175 70 H CB 0.468 30.254 29.762 0.039 0.000 1.433 70 H HN 0.644 nan 8.280 nan 0.000 0.537 71 L N 2.392 123.645 121.223 0.049 0.000 2.017 71 L HA -0.037 4.302 4.340 -0.001 0.000 0.208 71 L C -0.987 175.907 176.870 0.039 0.000 1.073 71 L CA 1.644 56.492 54.840 0.013 0.000 0.745 71 L CB -0.819 41.225 42.059 -0.024 0.000 0.894 71 L HN 0.044 nan 8.230 nan 0.000 0.432 72 P HA -0.101 nan 4.420 nan 0.000 0.215 72 P C 1.609 178.932 177.300 0.039 0.000 1.157 72 P CA 1.888 65.011 63.100 0.038 0.000 0.868 72 P CB -0.414 31.308 31.700 0.037 0.000 0.788 73 G N -0.977 107.849 108.800 0.043 0.000 2.408 73 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.217 73 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.217 73 G C 1.401 176.319 174.900 0.029 0.000 1.150 73 G CA 0.738 45.855 45.100 0.027 0.000 0.776 73 G HN 0.094 nan 8.290 nan 0.000 0.542 74 M N 0.482 120.119 119.600 0.061 0.000 2.254 74 M HA 0.070 4.549 4.480 -0.001 0.000 0.265 74 M C 2.711 179.041 176.300 0.051 0.000 1.066 74 M CA 0.525 55.884 55.300 0.098 0.000 1.123 74 M CB -0.845 31.876 32.600 0.201 0.000 1.388 74 M HN 0.102 nan 8.290 nan 0.000 0.425 75 V N 0.672 120.618 119.914 0.052 0.000 2.295 75 V HA -0.217 3.902 4.120 -0.001 0.000 0.246 75 V C 2.701 178.790 176.094 -0.009 0.000 1.049 75 V CA 1.822 64.141 62.300 0.031 0.000 1.024 75 V CB -1.322 30.538 31.823 0.062 0.000 0.648 75 V HN 0.473 nan 8.190 nan 0.000 0.447 76 A N 0.027 122.848 122.820 0.001 0.000 1.978 76 A HA -0.136 4.184 4.320 -0.001 0.000 0.220 76 A C 2.348 179.909 177.584 -0.039 0.000 1.170 76 A CA 1.977 54.007 52.037 -0.011 0.000 0.636 76 A CB -0.691 18.310 19.000 0.002 0.000 0.810 76 A HN 0.602 nan 8.150 nan 0.000 0.448 77 A N -1.437 121.350 122.820 -0.056 0.000 2.121 77 A HA -0.037 4.282 4.320 -0.001 0.000 0.218 77 A C 1.853 179.344 177.584 -0.155 0.000 1.154 77 A CA 1.491 53.476 52.037 -0.087 0.000 0.679 77 A CB -0.090 18.866 19.000 -0.074 0.000 0.795 77 A HN 0.281 nan 8.150 nan 0.000 0.458 78 K N -1.065 119.221 120.400 -0.191 0.000 2.402 78 K HA 0.148 4.468 4.320 -0.001 0.000 0.204 78 K C -0.088 176.423 176.600 -0.148 0.000 1.056 78 K CA 0.409 56.542 56.287 -0.257 0.000 1.069 78 K CB 0.652 32.886 32.500 -0.444 0.000 0.888 78 K HN 0.353 nan 8.250 nan 0.000 0.546 79 T N -0.821 113.678 114.554 -0.092 0.000 2.894 79 T HA 0.339 4.688 4.350 -0.001 0.000 0.309 79 T C -0.721 173.954 174.700 -0.042 0.000 1.208 79 T CA -0.520 61.544 62.100 -0.060 0.000 1.016 79 T CB 1.184 70.028 68.868 -0.040 0.000 1.192 79 T HN -0.020 nan 8.240 nan 0.000 0.491 80 N N 1.807 120.486 118.700 -0.035 0.000 2.251 80 N HA 0.358 5.097 4.740 -0.001 0.000 0.217 80 N C 0.063 175.565 175.510 -0.013 0.000 1.124 80 N CA -0.184 52.851 53.050 -0.025 0.000 0.843 80 N CB 0.102 38.571 38.487 -0.029 0.000 1.024 80 N HN 0.461 nan 8.380 nan 0.000 0.501 81 L N 1.623 122.842 121.223 -0.007 0.000 2.483 81 L HA 0.171 4.511 4.340 -0.001 0.000 0.276 81 L C -1.876 175.008 176.870 0.024 0.000 1.213 81 L CA -1.467 53.381 54.840 0.014 0.000 0.843 81 L CB -0.091 41.983 42.059 0.025 0.000 1.107 81 L HN -0.092 nan 8.230 nan 0.000 0.487 82 P HA 0.071 nan 4.420 nan 0.000 0.268 82 P C -0.861 176.467 177.300 0.046 0.000 1.204 82 P CA -0.058 63.067 63.100 0.041 0.000 0.768 82 P CB 0.714 32.448 31.700 0.057 0.000 0.842 83 V N 5.345 125.282 119.914 0.038 0.000 2.444 83 V HA 0.353 4.472 4.120 -0.001 0.000 0.294 83 V C 0.287 176.402 176.094 0.036 0.000 1.022 83 V CA -0.484 61.841 62.300 0.041 0.000 0.850 83 V CB 1.366 33.210 31.823 0.036 0.000 0.992 83 V HN 0.386 nan 8.190 nan 0.000 0.426 84 I N 4.099 124.692 120.570 0.038 0.000 2.321 84 I HA 0.553 4.722 4.170 -0.001 0.000 0.291 84 I C 0.874 177.007 176.117 0.027 0.000 0.998 84 I CA -0.128 61.190 61.300 0.030 0.000 1.227 84 I CB 1.554 39.570 38.000 0.027 0.000 1.368 84 I HN 0.707 nan 8.210 nan 0.000 0.466 85 G N 5.964 114.778 108.800 0.023 0.000 2.335 85 G HA2 0.521 4.480 3.960 -0.001 0.000 0.314 85 G HA3 0.521 4.480 3.960 -0.001 0.000 0.314 85 G C -0.668 174.242 174.900 0.016 0.000 1.129 85 G CA -0.304 44.810 45.100 0.023 0.000 0.912 85 G HN 0.358 nan 8.290 nan 0.000 0.443 86 V N 5.288 125.211 119.914 0.015 0.000 2.333 86 V HA 0.264 4.384 4.120 -0.001 0.000 0.274 86 V C -2.034 174.067 176.094 0.011 0.000 1.028 86 V CA -1.652 60.653 62.300 0.008 0.000 0.851 86 V CB 1.651 33.478 31.823 0.005 0.000 1.000 86 V HN 0.577 nan 8.190 nan 0.000 0.456 87 P HA 0.199 nan 4.420 nan 0.000 0.281 87 P C -0.318 176.984 177.300 0.003 0.000 1.286 87 P CA -0.047 63.059 63.100 0.011 0.000 0.772 87 P CB 0.785 32.491 31.700 0.009 0.000 0.862 88 V N 4.494 124.414 119.914 0.010 0.000 2.583 88 V HA 0.085 4.204 4.120 -0.001 0.000 0.287 88 V C 0.930 177.027 176.094 0.004 0.000 1.051 88 V CA -0.287 62.017 62.300 0.007 0.000 1.010 88 V CB 0.758 32.592 31.823 0.019 0.000 0.988 88 V HN 0.532 nan 8.190 nan 0.000 0.478 89 Q N 3.086 122.883 119.800 -0.004 0.000 2.271 89 Q HA 0.191 4.530 4.340 -0.001 0.000 0.273 89 Q C 0.282 176.284 176.000 0.003 0.000 1.051 89 Q CA -0.241 55.559 55.803 -0.005 0.000 0.901 89 Q CB 0.674 29.403 28.738 -0.015 0.000 1.174 89 Q HN 0.973 nan 8.270 nan 0.000 0.385 90 S N 2.905 118.609 115.700 0.005 0.000 2.672 90 S HA 0.219 4.689 4.470 -0.001 0.000 0.276 90 S C 0.675 175.278 174.600 0.006 0.000 1.207 90 S CA -0.791 57.414 58.200 0.008 0.000 1.002 90 S CB 1.861 65.068 63.200 0.011 0.000 0.998 90 S HN 0.815 nan 8.310 nan 0.000 0.542 91 K N 0.569 120.973 120.400 0.006 0.000 1.984 91 K HA -0.045 4.275 4.320 -0.001 0.000 0.209 91 K C 2.148 178.750 176.600 0.003 0.000 1.046 91 K CA 1.263 57.553 56.287 0.005 0.000 0.934 91 K CB -0.815 31.689 32.500 0.006 0.000 0.717 91 K HN 0.759 nan 8.250 nan 0.000 0.438 92 A N 0.522 123.344 122.820 0.004 0.000 1.874 92 A HA -0.020 4.300 4.320 -0.001 0.000 0.214 92 A C 1.633 179.219 177.584 0.003 0.000 1.189 92 A CA 0.953 52.992 52.037 0.003 0.000 0.615 92 A CB -0.149 18.853 19.000 0.003 0.000 0.830 92 A HN 0.297 nan 8.150 nan 0.000 0.443 93 L N 0.141 121.367 121.223 0.004 0.000 2.667 93 L HA 0.226 4.565 4.340 -0.001 0.000 0.232 93 L C -0.015 176.857 176.870 0.003 0.000 1.138 93 L CA 0.019 54.861 54.840 0.005 0.000 0.921 93 L CB -0.870 41.194 42.059 0.008 0.000 1.180 93 L HN 0.406 nan 8.230 nan 0.000 0.487 94 N N 1.030 119.731 118.700 0.002 0.000 2.710 94 N HA -0.250 4.490 4.740 -0.001 0.000 0.249 94 N C 1.260 176.769 175.510 -0.002 0.000 1.059 94 N CA 1.037 54.086 53.050 -0.002 0.000 0.720 94 N CB -1.164 37.321 38.487 -0.005 0.000 0.983 94 N HN 0.558 nan 8.380 nan 0.000 0.544 95 G N -1.225 107.577 108.800 0.003 0.000 2.176 95 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.253 95 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.253 95 G C 0.855 175.760 174.900 0.008 0.000 0.979 95 G CA 0.535 45.638 45.100 0.005 0.000 0.641 95 G HN 0.438 nan 8.290 nan 0.000 0.530 96 L N 1.713 122.940 121.223 0.008 0.000 2.046 96 L HA 0.064 4.404 4.340 -0.001 0.000 0.208 96 L C 2.570 179.451 176.870 0.018 0.000 1.077 96 L CA 3.223 58.069 54.840 0.010 0.000 0.747 96 L CB -0.463 41.601 42.059 0.008 0.000 0.896 96 L HN 0.438 nan 8.230 nan 0.000 0.432 97 D N -1.594 118.819 120.400 0.021 0.000 2.097 97 D HA -0.163 4.477 4.640 -0.001 0.000 0.195 97 D C 1.923 178.248 176.300 0.042 0.000 0.989 97 D CA 1.608 55.627 54.000 0.032 0.000 0.827 97 D CB -0.889 39.929 40.800 0.030 0.000 0.966 97 D HN 0.341 nan 8.370 nan 0.000 0.456 98 S N 0.463 116.183 115.700 0.034 0.000 2.365 98 S HA -0.163 4.307 4.470 -0.001 0.000 0.225 98 S C 1.822 176.445 174.600 0.039 0.000 1.039 98 S CA 1.163 59.386 58.200 0.039 0.000 1.033 98 S CB -0.585 62.631 63.200 0.026 0.000 0.887 98 S HN 0.295 nan 8.310 nan 0.000 0.447 99 L N 1.914 123.153 121.223 0.027 0.000 1.994 99 L HA -0.006 4.333 4.340 -0.001 0.000 0.208 99 L C 2.027 178.914 176.870 0.028 0.000 1.071 99 L CA 1.690 56.543 54.840 0.022 0.000 0.745 99 L CB -0.750 41.317 42.059 0.013 0.000 0.892 99 L HN 0.288 nan 8.230 nan 0.000 0.431 100 L N -1.134 120.108 121.223 0.031 0.000 2.141 100 L HA -0.154 4.186 4.340 -0.001 0.000 0.209 100 L C 2.452 179.348 176.870 0.042 0.000 1.094 100 L CA 1.172 56.031 54.840 0.031 0.000 0.763 100 L CB -0.744 41.333 42.059 0.029 0.000 0.908 100 L HN 0.239 nan 8.230 nan 0.000 0.437 101 S N -0.052 115.686 115.700 0.064 0.000 2.419 101 S HA -0.077 4.392 4.470 -0.001 0.000 0.233 101 S C 1.881 176.529 174.600 0.080 0.000 1.016 101 S CA 1.193 59.452 58.200 0.098 0.000 0.974 101 S CB -0.078 63.218 63.200 0.159 0.000 0.786 101 S HN 0.321 nan 8.310 nan 0.000 0.492 102 I N -0.628 119.978 120.570 0.060 0.000 2.729 102 I HA 0.050 4.219 4.170 -0.001 0.000 0.256 102 I C 2.166 178.301 176.117 0.029 0.000 1.115 102 I CA 0.395 61.723 61.300 0.047 0.000 1.446 102 I CB -0.193 37.832 38.000 0.042 0.000 1.176 102 I HN 0.116 nan 8.210 nan 0.000 0.446 103 V N 0.756 120.685 119.914 0.025 0.000 2.548 103 V HA -0.122 3.997 4.120 -0.001 0.000 0.249 103 V C 1.592 177.694 176.094 0.013 0.000 1.055 103 V CA 1.428 63.738 62.300 0.017 0.000 1.065 103 V CB -0.296 31.535 31.823 0.014 0.000 0.681 103 V HN 0.390 nan 8.190 nan 0.000 0.462 104 Q N 0.360 120.168 119.800 0.014 0.000 2.292 104 Q HA 0.203 4.542 4.340 -0.001 0.000 0.247 104 Q C 0.161 176.164 176.000 0.004 0.000 0.911 104 Q CA -0.028 55.780 55.803 0.009 0.000 0.948 104 Q CB -0.060 28.684 28.738 0.011 0.000 1.093 104 Q HN 0.463 nan 8.270 nan 0.000 0.428 105 M N 2.366 121.968 119.600 0.004 0.000 2.249 105 M HA 0.137 4.617 4.480 -0.001 0.000 0.340 105 M C -1.683 174.616 176.300 -0.002 0.000 1.166 105 M CA -1.458 53.841 55.300 -0.001 0.000 1.115 105 M CB -0.381 32.220 32.600 0.001 0.000 1.606 105 M HN 0.020 nan 8.290 nan 0.000 0.448 106 P HA 0.233 nan 4.420 nan 0.000 0.276 106 P C -0.052 177.245 177.300 -0.004 0.000 1.244 106 P CA -0.443 62.654 63.100 -0.004 0.000 0.801 106 P CB 0.259 31.955 31.700 -0.006 0.000 1.006 107 G N -0.456 108.343 108.800 -0.003 0.000 2.225 107 G HA2 0.298 4.257 3.960 -0.001 0.000 0.245 107 G HA3 0.298 4.257 3.960 -0.001 0.000 0.245 107 G C 0.967 175.864 174.900 -0.005 0.000 1.249 107 G CA 0.387 45.485 45.100 -0.003 0.000 0.919 107 G HN 0.921 nan 8.290 nan 0.000 0.486 108 G N 0.138 108.934 108.800 -0.006 0.000 2.352 108 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.204 108 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.204 108 G C 0.186 175.080 174.900 -0.011 0.000 1.004 108 G CA 0.187 45.282 45.100 -0.009 0.000 0.648 108 G HN 1.615 nan 8.290 nan 0.000 0.491 109 V N 3.165 123.074 119.914 -0.009 0.000 2.462 109 V HA 0.386 4.506 4.120 -0.001 0.000 0.257 109 V C -2.073 174.018 176.094 -0.004 0.000 0.944 109 V CA -1.048 61.246 62.300 -0.010 0.000 0.903 109 V CB 1.360 33.175 31.823 -0.014 0.000 1.128 109 V HN 0.308 nan 8.190 nan 0.000 0.486 110 P HA 0.251 nan 4.420 nan 0.000 0.269 110 P C -0.625 176.679 177.300 0.007 0.000 1.209 110 P CA 0.167 63.270 63.100 0.004 0.000 0.776 110 P CB 1.971 33.674 31.700 0.005 0.000 0.876 111 V N 2.108 122.028 119.914 0.011 0.000 2.531 111 V HA 0.442 4.561 4.120 -0.001 0.000 0.301 111 V C 0.345 176.449 176.094 0.016 0.000 1.034 111 V CA -0.977 61.332 62.300 0.016 0.000 0.865 111 V CB 1.689 33.523 31.823 0.018 0.000 0.995 111 V HN 0.706 nan 8.190 nan 0.000 0.424 112 A N 3.679 126.511 122.820 0.019 0.000 2.457 112 A HA 0.550 4.870 4.320 -0.001 0.000 0.298 112 A C 0.510 178.104 177.584 0.016 0.000 1.288 112 A CA 0.026 52.074 52.037 0.018 0.000 0.956 112 A CB -0.394 18.619 19.000 0.022 0.000 1.135 112 A HN 0.766 nan 8.150 nan 0.000 0.535 113 T N 2.605 117.167 114.554 0.013 0.000 2.837 113 T HA 0.522 4.872 4.350 -0.001 0.000 0.285 113 T C 0.523 175.226 174.700 0.005 0.000 0.984 113 T CA -0.221 61.885 62.100 0.010 0.000 1.049 113 T CB 1.135 70.010 68.868 0.011 0.000 0.947 113 T HN 0.920 nan 8.240 nan 0.000 0.472 114 V N 0.099 120.013 119.914 0.001 0.000 3.204 114 V HA 0.984 5.104 4.120 -0.001 0.000 0.316 114 V C 0.427 176.514 176.094 -0.012 0.000 1.160 114 V CA -1.702 60.594 62.300 -0.007 0.000 1.044 114 V CB 0.796 32.613 31.823 -0.011 0.000 1.136 114 V HN 1.010 nan 8.190 nan 0.000 0.455 115 A N 0.517 123.324 122.820 -0.022 0.000 2.507 115 A HA 0.451 4.771 4.320 -0.001 0.000 0.235 115 A C 0.242 177.807 177.584 -0.031 0.000 1.070 115 A CA -0.205 51.815 52.037 -0.028 0.000 0.768 115 A CB -0.586 18.390 19.000 -0.039 0.000 1.011 115 A HN 0.805 nan 8.150 nan 0.000 0.502 116 I N 1.850 122.403 120.570 -0.029 0.000 2.683 116 I HA 0.339 4.509 4.170 -0.001 0.000 0.286 116 I C 1.352 177.440 176.117 -0.050 0.000 1.175 116 I CA 1.734 63.017 61.300 -0.029 0.000 1.429 116 I CB -0.433 37.553 38.000 -0.023 0.000 1.371 116 I HN 1.195 nan 8.210 nan 0.000 0.569 117 G N 5.496 114.265 108.800 -0.051 0.000 2.542 117 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.235 117 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.235 117 G C 0.448 175.270 174.900 -0.129 0.000 1.286 117 G CA 0.113 45.165 45.100 -0.079 0.000 0.904 117 G HN 0.636 nan 8.290 nan 0.000 0.577 118 K N 0.330 120.598 120.400 -0.219 0.000 2.097 118 K HA 0.177 4.496 4.320 -0.001 0.000 0.205 118 K C 3.083 179.456 176.600 -0.379 0.000 1.050 118 K CA 1.822 57.852 56.287 -0.428 0.000 0.938 118 K CB -0.350 31.693 32.500 -0.760 0.000 0.718 118 K HN 0.761 nan 8.250 nan 0.000 0.442 119 A N 1.331 123.997 122.820 -0.256 0.000 1.883 119 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 119 A C 2.439 179.956 177.584 -0.112 0.000 1.186 119 A CA 2.091 54.028 52.037 -0.166 0.000 0.624 119 A CB -1.395 17.534 19.000 -0.118 0.000 0.822 119 A HN 0.433 nan 8.150 nan 0.000 0.444 120 G N -1.072 107.673 108.800 -0.093 0.000 2.440 120 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.218 120 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.218 120 G C 1.945 176.815 174.900 -0.050 0.000 1.154 120 G CA 1.568 46.633 45.100 -0.059 0.000 0.767 120 G HN 0.577 nan 8.290 nan 0.000 0.552 121 S N -0.106 115.558 115.700 -0.061 0.000 2.356 121 S HA -0.137 4.333 4.470 -0.001 0.000 0.223 121 S C 2.553 177.146 174.600 -0.011 0.000 1.032 121 S CA 2.245 60.431 58.200 -0.025 0.000 1.005 121 S CB -0.727 62.476 63.200 0.004 0.000 0.867 121 S HN 0.391 nan 8.310 nan 0.000 0.449 122 T N 2.404 116.947 114.554 -0.019 0.000 2.653 122 T HA -0.151 4.199 4.350 -0.001 0.000 0.268 122 T C 1.622 176.308 174.700 -0.024 0.000 1.035 122 T CA 1.951 64.048 62.100 -0.005 0.000 1.154 122 T CB -0.788 68.066 68.868 -0.024 0.000 0.862 122 T HN 0.593 nan 8.240 nan 0.000 0.441 123 N N 0.653 119.332 118.700 -0.034 0.000 2.309 123 N HA 0.007 4.746 4.740 -0.001 0.000 0.182 123 N C 2.144 177.641 175.510 -0.022 0.000 1.018 123 N CA 0.661 53.694 53.050 -0.029 0.000 0.876 123 N CB -0.141 38.328 38.487 -0.030 0.000 0.972 123 N HN 0.374 nan 8.380 nan 0.000 0.434 124 A N 0.931 123.739 122.820 -0.020 0.000 1.930 124 A HA -0.008 4.311 4.320 -0.001 0.000 0.217 124 A C 2.330 179.901 177.584 -0.021 0.000 1.175 124 A CA 1.650 53.679 52.037 -0.013 0.000 0.627 124 A CB -1.062 17.933 19.000 -0.008 0.000 0.815 124 A HN 0.373 nan 8.150 nan 0.000 0.443 125 G N -0.029 108.748 108.800 -0.037 0.000 2.421 125 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.216 125 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.216 125 G C 1.554 176.427 174.900 -0.044 0.000 1.171 125 G CA 1.081 46.146 45.100 -0.057 0.000 0.775 125 G HN 0.427 nan 8.290 nan 0.000 0.543 126 L N -0.403 120.799 121.223 -0.036 0.000 2.083 126 L HA -0.008 4.332 4.340 -0.001 0.000 0.209 126 L C 2.675 179.531 176.870 -0.023 0.000 1.083 126 L CA 0.413 55.233 54.840 -0.033 0.000 0.752 126 L CB -0.341 41.699 42.059 -0.032 0.000 0.899 126 L HN 0.225 nan 8.230 nan 0.000 0.433 127 L N 0.084 121.300 121.223 -0.012 0.000 2.056 127 L HA -0.088 4.252 4.340 -0.001 0.000 0.207 127 L C 2.645 179.523 176.870 0.013 0.000 1.078 127 L CA 1.932 56.774 54.840 0.003 0.000 0.749 127 L CB -0.783 41.281 42.059 0.008 0.000 0.901 127 L HN 0.132 nan 8.230 nan 0.000 0.433 128 A N -0.321 122.503 122.820 0.008 0.000 1.917 128 A HA -0.189 4.130 4.320 -0.001 0.000 0.219 128 A C 2.452 180.038 177.584 0.003 0.000 1.182 128 A CA 2.085 54.132 52.037 0.017 0.000 0.633 128 A CB -1.202 17.804 19.000 0.009 0.000 0.819 128 A HN 0.588 nan 8.150 nan 0.000 0.448 129 A N -0.929 121.879 122.820 -0.020 0.000 1.898 129 A HA -0.185 4.134 4.320 -0.001 0.000 0.216 129 A C 2.113 179.681 177.584 -0.027 0.000 1.181 129 A CA 1.599 53.612 52.037 -0.040 0.000 0.620 129 A CB -0.545 18.426 19.000 -0.049 0.000 0.819 129 A HN 0.658 nan 8.150 nan 0.000 0.442 130 Q N -0.468 119.330 119.800 -0.004 0.000 2.084 130 Q HA -0.117 4.223 4.340 -0.001 0.000 0.202 130 Q C 2.012 178.049 176.000 0.062 0.000 0.978 130 Q CA 1.541 57.362 55.803 0.030 0.000 0.844 130 Q CB -0.346 28.410 28.738 0.030 0.000 0.898 130 Q HN 0.745 nan 8.270 nan 0.000 0.426 131 I N 0.524 121.133 120.570 0.065 0.000 2.179 131 I HA -0.313 3.856 4.170 -0.001 0.000 0.242 131 I C 2.175 178.359 176.117 0.112 0.000 1.088 131 I CA 1.161 62.536 61.300 0.126 0.000 1.357 131 I CB -0.286 37.796 38.000 0.136 0.000 1.051 131 I HN 0.208 nan 8.210 nan 0.000 0.409 132 L N 0.412 121.608 121.223 -0.045 0.000 2.042 132 L HA -0.166 4.174 4.340 -0.001 0.000 0.210 132 L C 2.618 179.257 176.870 -0.386 0.000 1.076 132 L CA 1.641 56.249 54.840 -0.387 0.000 0.749 132 L CB -1.149 40.748 42.059 -0.270 0.000 0.893 132 L HN 0.341 nan 8.230 nan 0.000 0.432 133 G N -0.616 108.122 108.800 -0.104 0.000 2.498 133 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.219 133 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.219 133 G C 1.734 176.677 174.900 0.073 0.000 1.119 133 G CA 0.906 46.022 45.100 0.027 0.000 0.766 133 G HN 0.521 nan 8.290 nan 0.000 0.552 134 S N 0.542 116.294 115.700 0.088 0.000 2.447 134 S HA 0.003 4.472 4.470 -0.001 0.000 0.233 134 S C 1.755 176.482 174.600 0.210 0.000 1.006 134 S CA 1.205 59.496 58.200 0.153 0.000 0.957 134 S CB -0.457 62.871 63.200 0.214 0.000 0.773 134 S HN 0.741 nan 8.310 nan 0.000 0.507 135 F N -1.082 118.872 119.950 0.007 0.000 2.798 135 F HA 0.556 5.083 4.527 -0.000 0.000 0.328 135 F C 0.126 175.795 175.800 -0.219 0.000 1.098 135 F CA -1.182 56.754 58.000 -0.106 0.000 1.172 135 F CB -0.173 38.738 39.000 -0.148 0.000 1.072 135 F HN 0.103 nan 8.300 nan 0.000 0.555 136 H N 1.531 120.478 119.070 -0.206 0.000 2.725 136 H HA 0.260 4.815 4.556 -0.002 0.000 0.283 136 H C 0.088 175.386 175.328 -0.049 0.000 1.110 136 H CA -0.686 55.281 56.048 -0.135 0.000 1.289 136 H CB 0.727 30.350 29.762 -0.232 0.000 1.400 136 H HN -0.019 nan 8.280 nan 0.000 0.493 137 D N 1.721 122.164 120.400 0.073 0.000 2.158 137 D HA -0.208 4.431 4.640 -0.001 0.000 0.197 137 D C 1.764 178.125 176.300 0.101 0.000 0.995 137 D CA 1.502 55.545 54.000 0.071 0.000 0.846 137 D CB 0.108 40.930 40.800 0.036 0.000 0.941 137 D HN 0.740 nan 8.370 nan 0.000 0.456 138 D N 0.660 121.111 120.400 0.084 0.000 2.144 138 D HA -0.171 4.469 4.640 -0.001 0.000 0.199 138 D C 2.255 178.580 176.300 0.041 0.000 0.984 138 D CA 0.641 54.676 54.000 0.058 0.000 0.834 138 D CB -0.696 40.130 40.800 0.044 0.000 0.955 138 D HN 0.300 nan 8.370 nan 0.000 0.465 139 I N 0.256 120.847 120.570 0.035 0.000 2.252 139 I HA -0.223 3.946 4.170 -0.001 0.000 0.245 139 I C 2.691 178.818 176.117 0.017 0.000 1.102 139 I CA 1.067 62.364 61.300 -0.005 0.000 1.385 139 I CB -0.487 37.476 38.000 -0.061 0.000 1.064 139 I HN 0.053 nan 8.210 nan 0.000 0.414 140 H N 1.392 120.453 119.070 -0.015 0.000 2.319 140 H HA -0.218 4.338 4.556 -0.001 0.000 0.299 140 H C 1.773 177.098 175.328 -0.006 0.000 1.092 140 H CA 2.181 58.223 56.048 -0.009 0.000 1.302 140 H CB 0.012 29.774 29.762 0.001 0.000 1.373 140 H HN 0.225 nan 8.280 nan 0.000 0.497 141 D N -0.086 120.375 120.400 0.103 0.000 2.178 141 D HA -0.089 4.550 4.640 -0.001 0.000 0.202 141 D C 2.180 178.468 176.300 -0.020 0.000 0.974 141 D CA 1.143 55.173 54.000 0.050 0.000 0.841 141 D CB -0.498 40.348 40.800 0.077 0.000 0.953 141 D HN 0.569 nan 8.370 nan 0.000 0.478 142 A N 0.619 123.423 122.820 -0.025 0.000 1.930 142 A HA -0.084 4.235 4.320 -0.001 0.000 0.217 142 A C 2.358 179.902 177.584 -0.067 0.000 1.175 142 A CA 0.696 52.710 52.037 -0.037 0.000 0.627 142 A CB -0.684 18.299 19.000 -0.029 0.000 0.815 142 A HN 0.181 nan 8.150 nan 0.000 0.443 143 L N -0.566 120.591 121.223 -0.110 0.000 2.046 143 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 143 L C 2.683 179.465 176.870 -0.145 0.000 1.077 143 L CA 1.355 56.111 54.840 -0.140 0.000 0.747 143 L CB -0.500 41.439 42.059 -0.200 0.000 0.896 143 L HN 0.339 nan 8.230 nan 0.000 0.432 144 E N 0.028 120.119 120.200 -0.182 0.000 2.077 144 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 144 E C 2.313 178.876 176.600 -0.062 0.000 0.989 144 E CA 1.026 57.353 56.400 -0.122 0.000 0.800 144 E CB -0.235 29.408 29.700 -0.096 0.000 0.746 144 E HN 0.443 nan 8.360 nan 0.000 0.452 145 L N 0.614 121.808 121.223 -0.049 0.000 2.046 145 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 145 L C 2.796 179.648 176.870 -0.030 0.000 1.077 145 L CA 1.264 56.087 54.840 -0.029 0.000 0.747 145 L CB -0.253 41.794 42.059 -0.020 0.000 0.896 145 L HN 0.104 nan 8.230 nan 0.000 0.432 146 R N 0.040 120.517 120.500 -0.038 0.000 2.073 146 R HA -0.237 4.102 4.340 -0.001 0.000 0.234 146 R C 2.437 178.718 176.300 -0.032 0.000 1.134 146 R CA 1.751 57.831 56.100 -0.033 0.000 0.952 146 R CB -0.209 30.068 30.300 -0.038 0.000 0.850 146 R HN 0.240 nan 8.270 nan 0.000 0.433 147 R N 0.552 121.027 120.500 -0.041 0.000 2.096 147 R HA -0.167 4.173 4.340 -0.001 0.000 0.235 147 R C 2.175 178.460 176.300 -0.026 0.000 1.127 147 R CA 1.948 58.026 56.100 -0.036 0.000 0.968 147 R CB -0.195 30.078 30.300 -0.045 0.000 0.861 147 R HN 0.368 nan 8.270 nan 0.000 0.440 148 E N -0.171 120.014 120.200 -0.025 0.000 2.077 148 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 148 E C 1.739 178.331 176.600 -0.013 0.000 0.989 148 E CA 1.200 57.590 56.400 -0.016 0.000 0.800 148 E CB -0.112 29.579 29.700 -0.014 0.000 0.746 148 E HN 0.476 nan 8.360 nan 0.000 0.452 149 A N 1.074 123.885 122.820 -0.014 0.000 1.902 149 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 149 A C 2.157 179.734 177.584 -0.011 0.000 1.181 149 A CA 1.255 53.285 52.037 -0.011 0.000 0.623 149 A CB -0.570 18.423 19.000 -0.011 0.000 0.818 149 A HN 0.333 nan 8.150 nan 0.000 0.443 150 I N -0.605 119.957 120.570 -0.014 0.000 2.226 150 I HA -0.222 3.948 4.170 -0.001 0.000 0.245 150 I C 2.629 178.739 176.117 -0.012 0.000 1.100 150 I CA 1.521 62.813 61.300 -0.013 0.000 1.374 150 I CB -0.315 37.675 38.000 -0.016 0.000 1.057 150 I HN 0.393 nan 8.210 nan 0.000 0.413 151 E N 1.795 121.987 120.200 -0.012 0.000 2.085 151 E HA -0.301 4.049 4.350 -0.001 0.000 0.194 151 E C 2.100 178.696 176.600 -0.008 0.000 0.994 151 E CA 1.673 58.067 56.400 -0.010 0.000 0.801 151 E CB -0.069 29.625 29.700 -0.010 0.000 0.743 151 E HN 0.421 nan 8.360 nan 0.000 0.453 152 K N 0.273 120.668 120.400 -0.007 0.000 2.057 152 K HA -0.175 4.145 4.320 -0.001 0.000 0.206 152 K C 1.996 178.592 176.600 -0.006 0.000 1.050 152 K CA 1.648 57.931 56.287 -0.006 0.000 0.935 152 K CB -0.203 32.294 32.500 -0.005 0.000 0.715 152 K HN -0.043 nan 8.250 nan 0.000 0.439 153 D N 0.127 120.523 120.400 -0.006 0.000 2.104 153 D HA -0.149 4.490 4.640 -0.001 0.000 0.194 153 D C 1.811 178.108 176.300 -0.006 0.000 0.994 153 D CA 1.370 55.366 54.000 -0.006 0.000 0.830 153 D CB -0.014 40.782 40.800 -0.007 0.000 0.959 153 D HN 0.061 nan 8.370 nan 0.000 0.452 154 V N 0.420 120.330 119.914 -0.007 0.000 2.261 154 V HA -0.198 3.922 4.120 -0.001 0.000 0.246 154 V C 2.705 178.795 176.094 -0.007 0.000 1.047 154 V CA 2.067 64.363 62.300 -0.008 0.000 1.015 154 V CB -0.635 31.182 31.823 -0.009 0.000 0.642 154 V HN 0.201 nan 8.190 nan 0.000 0.446 155 R N 0.145 120.641 120.500 -0.006 0.000 2.073 155 R HA -0.124 4.215 4.340 -0.001 0.000 0.234 155 R C 1.214 177.511 176.300 -0.004 0.000 1.134 155 R CA 1.324 57.420 56.100 -0.005 0.000 0.952 155 R CB 0.031 30.328 30.300 -0.005 0.000 0.850 155 R HN 0.651 nan 8.270 nan 0.000 0.433 156 E N 0.000 120.197 120.200 -0.004 0.000 2.725 156 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 156 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 156 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440