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 2ev9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLRFAVLGHP VAHSLSPAMH AFALESLGLE GSYEAWDTPL EALPGRLKEV DATA SEQUENCE RRAFRGVNLT LPLKEAALAH LDWVSPEAQR IGAVNTVLQV EGRLFGFNTD DATA SEQUENCE APGFLEALKA GGIPLKGPAL VLGAGGAGRA VAFALREAGL EVWVWNRTPQ DATA SEQUENCE RALALAEEFG LRAVPLEKAR EARLLVNATR VGLEDPSASP LPAELFPEEG DATA SEQUENCE AAVDLVYRPL WTRFLREAKA KGLKVQTGLP MLAWQGALAF RLWTGLLPDP DATA SEQUENCE SGMEEAARRA L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.152 176.300 -0.246 0.000 1.140 1 M CA 0.000 55.211 55.300 -0.148 0.000 0.988 1 M CB 0.000 32.528 32.600 -0.120 0.000 1.302 2 L N 3.699 124.768 121.223 -0.256 0.000 2.407 2 L HA 0.418 4.759 4.340 0.002 0.000 0.282 2 L C 0.206 176.645 176.870 -0.717 0.000 1.110 2 L CA 0.146 54.680 54.840 -0.511 0.000 0.863 2 L CB 0.293 42.174 42.059 -0.296 0.000 1.207 2 L HN 0.289 nan 8.230 nan 0.000 0.454 3 R N 4.005 123.968 120.500 -0.895 0.000 2.265 3 R HA 0.575 4.916 4.340 0.002 0.000 0.328 3 R C -1.143 174.631 176.300 -0.877 0.000 0.969 3 R CA -0.280 55.344 56.100 -0.794 0.000 0.832 3 R CB 0.717 30.511 30.300 -0.844 0.000 1.139 3 R HN 0.332 nan 8.270 nan 0.000 0.457 4 F N 1.838 121.652 119.950 -0.226 0.000 2.654 4 F HA 0.856 5.384 4.527 0.002 0.000 0.334 4 F C 0.055 175.601 175.800 -0.423 0.000 1.078 4 F CA -0.952 56.818 58.000 -0.384 0.000 0.986 4 F CB 2.310 40.977 39.000 -0.555 0.000 1.362 4 F HN 0.544 nan 8.300 nan 0.000 0.498 5 A N 0.236 122.680 122.820 -0.626 0.000 2.569 5 A HA 0.529 4.850 4.320 0.002 0.000 0.292 5 A C -2.303 174.996 177.584 -0.474 0.000 1.032 5 A CA -0.624 51.027 52.037 -0.644 0.000 0.669 5 A CB 0.987 19.925 19.000 -0.103 0.000 1.290 5 A HN 0.755 nan 8.150 nan 0.000 0.422 6 V N 2.620 122.467 119.914 -0.112 0.000 2.370 6 V HA 0.671 4.792 4.120 0.002 0.000 0.283 6 V C -0.747 175.422 176.094 0.124 0.000 1.023 6 V CA -0.567 61.827 62.300 0.157 0.000 0.857 6 V CB 0.769 32.828 31.823 0.392 0.000 0.985 6 V HN 0.708 nan 8.190 nan 0.000 0.443 7 L N 7.713 128.975 121.223 0.066 0.000 2.275 7 L HA 0.951 5.293 4.340 0.002 0.000 0.288 7 L C 0.601 177.527 176.870 0.093 0.000 1.046 7 L CA 0.234 55.100 54.840 0.044 0.000 0.805 7 L CB 1.280 43.282 42.059 -0.094 0.000 1.193 7 L HN 0.911 nan 8.230 nan 0.000 0.426 8 G N 1.114 109.993 108.800 0.133 0.000 2.324 8 G HA2 0.331 4.292 3.960 0.002 0.000 0.293 8 G HA3 0.331 4.292 3.960 0.002 0.000 0.293 8 G C -2.330 172.693 174.900 0.206 0.000 1.297 8 G CA -0.671 44.514 45.100 0.141 0.000 0.853 8 G HN 0.636 nan 8.290 nan 0.000 0.535 9 H N 0.351 119.459 119.070 0.064 0.000 3.149 9 H HA 0.655 5.212 4.556 0.002 0.000 0.334 9 H C -2.694 172.660 175.328 0.044 0.000 1.000 9 H CA -0.865 55.215 56.048 0.053 0.000 1.415 9 H CB 2.210 32.000 29.762 0.046 0.000 1.819 9 H HN 0.534 nan 8.280 nan 0.000 0.486 10 P HA 0.242 nan 4.420 nan 0.000 0.278 10 P C -0.084 177.189 177.300 -0.046 0.000 1.258 10 P CA -0.531 62.381 63.100 -0.313 0.000 0.811 10 P CB 1.665 33.178 31.700 -0.312 0.000 1.063 11 V N -4.096 115.823 119.914 0.009 0.000 3.440 11 V HA 0.399 4.520 4.120 0.002 0.000 0.301 11 V C 1.491 177.599 176.094 0.024 0.000 1.555 11 V CA 0.589 62.930 62.300 0.068 0.000 1.095 11 V CB -0.505 31.398 31.823 0.133 0.000 0.936 11 V HN 0.454 nan 8.190 nan 0.000 0.452 12 A N 0.606 123.368 122.820 -0.096 0.000 1.948 12 A HA -0.173 4.148 4.320 0.002 0.000 0.220 12 A C 1.736 179.151 177.584 -0.282 0.000 1.177 12 A CA 2.224 54.113 52.037 -0.246 0.000 0.636 12 A CB -0.804 17.926 19.000 -0.449 0.000 0.815 12 A HN 0.763 nan 8.150 nan 0.000 0.449 13 H N -0.695 118.417 119.070 0.070 0.000 2.488 13 H HA 0.275 4.833 4.556 0.002 0.000 0.294 13 H C 0.358 175.754 175.328 0.115 0.000 1.088 13 H CA 0.149 56.246 56.048 0.081 0.000 1.086 13 H CB -0.291 29.509 29.762 0.063 0.000 1.569 13 H HN 0.388 nan 8.280 nan 0.000 0.548 14 S N 0.904 116.719 115.700 0.192 0.000 2.560 14 S HA 0.077 4.548 4.470 0.002 0.000 0.284 14 S C 1.326 176.035 174.600 0.182 0.000 1.327 14 S CA -0.463 57.861 58.200 0.206 0.000 1.055 14 S CB 0.451 63.778 63.200 0.213 0.000 0.868 14 S HN 0.420 nan 8.310 nan 0.000 0.506 15 L N 4.049 125.363 121.223 0.151 0.000 2.607 15 L HA 0.118 4.459 4.340 0.002 0.000 0.228 15 L C 2.282 179.166 176.870 0.024 0.000 1.123 15 L CA -0.044 54.836 54.840 0.065 0.000 0.890 15 L CB -0.301 41.745 42.059 -0.022 0.000 1.103 15 L HN 0.583 nan 8.230 nan 0.000 0.468 16 S N 1.006 116.749 115.700 0.072 0.000 2.356 16 S HA -0.070 4.401 4.470 0.002 0.000 0.223 16 S C -0.503 174.012 174.600 -0.143 0.000 1.032 16 S CA 1.327 59.523 58.200 -0.007 0.000 1.005 16 S CB -0.730 62.543 63.200 0.122 0.000 0.867 16 S HN 0.260 nan 8.310 nan 0.000 0.449 17 P HA -0.093 nan 4.420 nan 0.000 0.216 17 P C 1.417 178.782 177.300 0.108 0.000 1.153 17 P CA 1.541 64.758 63.100 0.196 0.000 0.858 17 P CB -0.087 31.791 31.700 0.298 0.000 0.789 18 A N -1.032 121.828 122.820 0.067 0.000 1.855 18 A HA -0.199 4.122 4.320 0.002 0.000 0.215 18 A C 2.207 179.797 177.584 0.010 0.000 1.191 18 A CA 1.935 53.999 52.037 0.045 0.000 0.613 18 A CB -1.479 17.533 19.000 0.020 0.000 0.829 18 A HN 0.076 nan 8.150 nan 0.000 0.442 19 M N -1.548 118.005 119.600 -0.078 0.000 2.108 19 M HA -0.209 4.272 4.480 0.002 0.000 0.261 19 M C 2.113 178.316 176.300 -0.162 0.000 1.066 19 M CA 1.987 57.189 55.300 -0.163 0.000 1.107 19 M CB -0.617 31.803 32.600 -0.299 0.000 1.356 19 M HN 0.586 nan 8.290 nan 0.000 0.406 20 H N -0.515 118.467 119.070 -0.145 0.000 2.470 20 H HA 0.099 4.656 4.556 0.002 0.000 0.289 20 H C 2.111 177.468 175.328 0.048 0.000 1.033 20 H CA 1.138 57.132 56.048 -0.092 0.000 1.331 20 H CB 0.042 29.663 29.762 -0.236 0.000 1.414 20 H HN 0.405 nan 8.280 nan 0.000 0.545 21 A N 0.425 123.357 122.820 0.186 0.000 1.969 21 A HA -0.171 4.150 4.320 0.002 0.000 0.218 21 A C 2.019 179.661 177.584 0.096 0.000 1.169 21 A CA 1.248 53.388 52.037 0.172 0.000 0.635 21 A CB -0.775 18.319 19.000 0.156 0.000 0.810 21 A HN 0.513 nan 8.150 nan 0.000 0.445 22 F N 0.993 120.907 119.950 -0.060 0.000 2.163 22 F HA 0.067 4.595 4.527 0.002 0.000 0.297 22 F C 2.403 178.099 175.800 -0.173 0.000 1.094 22 F CA 0.992 58.926 58.000 -0.110 0.000 1.290 22 F CB -0.523 38.388 39.000 -0.149 0.000 1.017 22 F HN 0.234 nan 8.300 nan 0.000 0.483 23 A N 1.298 123.850 122.820 -0.446 0.000 1.865 23 A HA -0.156 4.165 4.320 0.002 0.000 0.217 23 A C 2.322 179.539 177.584 -0.613 0.000 1.191 23 A CA 2.056 53.634 52.037 -0.765 0.000 0.623 23 A CB -1.326 17.059 19.000 -1.025 0.000 0.826 23 A HN 0.512 nan 8.150 nan 0.000 0.444 24 L N -0.887 120.188 121.223 -0.247 0.000 1.970 24 L HA -0.254 4.087 4.340 0.002 0.000 0.212 24 L C 2.762 179.588 176.870 -0.074 0.000 1.071 24 L CA 2.108 56.969 54.840 0.036 0.000 0.751 24 L CB -0.603 41.590 42.059 0.224 0.000 0.889 24 L HN 0.626 nan 8.230 nan 0.000 0.432 25 E N 0.240 120.364 120.200 -0.126 0.000 2.038 25 E HA -0.271 4.080 4.350 0.002 0.000 0.195 25 E C 2.239 178.703 176.600 -0.227 0.000 1.000 25 E CA 1.906 58.227 56.400 -0.131 0.000 0.803 25 E CB -0.032 29.611 29.700 -0.095 0.000 0.750 25 E HN 0.520 nan 8.360 nan 0.000 0.448 26 S N 0.295 115.709 115.700 -0.476 0.000 2.419 26 S HA -0.139 4.332 4.470 0.002 0.000 0.235 26 S C 1.781 176.201 174.600 -0.301 0.000 1.019 26 S CA 1.016 58.911 58.200 -0.508 0.000 0.982 26 S CB -0.309 62.255 63.200 -1.060 0.000 0.789 26 S HN 0.342 nan 8.310 nan 0.000 0.490 27 L N 0.971 122.046 121.223 -0.247 0.000 2.700 27 L HA 0.373 4.714 4.340 0.002 0.000 0.234 27 L C 1.536 178.385 176.870 -0.035 0.000 1.156 27 L CA 0.113 54.887 54.840 -0.110 0.000 0.946 27 L CB -0.475 41.553 42.059 -0.052 0.000 1.216 27 L HN 0.526 nan 8.230 nan 0.000 0.493 28 G N 1.254 110.024 108.800 -0.049 0.000 2.283 28 G HA2 -0.286 3.676 3.960 0.002 0.000 0.280 28 G HA3 -0.286 3.676 3.960 0.002 0.000 0.280 28 G C 0.005 174.919 174.900 0.023 0.000 1.029 28 G CA 0.268 45.360 45.100 -0.013 0.000 0.840 28 G HN 0.291 nan 8.290 nan 0.000 0.505 29 L N -0.655 120.599 121.223 0.051 0.000 2.334 29 L HA 0.634 4.976 4.340 0.002 0.000 0.272 29 L C 0.139 177.064 176.870 0.092 0.000 1.020 29 L CA -1.119 53.780 54.840 0.098 0.000 0.812 29 L CB 1.499 43.678 42.059 0.200 0.000 1.264 29 L HN -0.054 nan 8.230 nan 0.000 0.439 30 E N 1.361 121.605 120.200 0.073 0.000 2.156 30 E HA 0.694 5.046 4.350 0.002 0.000 0.279 30 E C -0.194 176.440 176.600 0.057 0.000 0.965 30 E CA -0.090 56.342 56.400 0.053 0.000 0.789 30 E CB 1.988 31.700 29.700 0.019 0.000 1.098 30 E HN 0.792 nan 8.360 nan 0.000 0.397 31 G N 0.960 109.804 108.800 0.075 0.000 2.340 31 G HA2 0.434 4.396 3.960 0.002 0.000 0.299 31 G HA3 0.434 4.396 3.960 0.002 0.000 0.299 31 G C -1.275 173.689 174.900 0.107 0.000 1.291 31 G CA -0.173 44.960 45.100 0.056 0.000 0.841 31 G HN 0.537 nan 8.290 nan 0.000 0.500 32 S N -1.688 114.078 115.700 0.110 0.000 2.579 32 S HA 0.751 5.222 4.470 0.002 0.000 0.272 32 S C -1.903 172.879 174.600 0.303 0.000 1.141 32 S CA -0.779 57.528 58.200 0.177 0.000 0.843 32 S CB 2.372 65.615 63.200 0.072 0.000 1.122 32 S HN 1.698 nan 8.310 nan 0.000 0.468 33 Y N 1.507 121.945 120.300 0.230 0.000 2.315 33 Y HA 0.457 5.008 4.550 0.002 0.000 0.324 33 Y C -0.691 175.340 175.900 0.219 0.000 1.062 33 Y CA -0.526 57.732 58.100 0.265 0.000 1.159 33 Y CB 1.209 39.848 38.460 0.298 0.000 1.145 33 Y HN 0.994 nan 8.280 nan 0.000 0.442 34 E N 3.659 123.974 120.200 0.192 0.000 2.249 34 E HA 0.875 5.226 4.350 0.002 0.000 0.263 34 E C -1.264 175.471 176.600 0.224 0.000 0.950 34 E CA -1.506 55.033 56.400 0.232 0.000 0.827 34 E CB 2.077 31.895 29.700 0.195 0.000 1.220 34 E HN 0.626 nan 8.360 nan 0.000 0.411 35 A N 2.037 124.983 122.820 0.210 0.000 2.269 35 A HA 0.288 4.610 4.320 0.002 0.000 0.302 35 A C -1.637 176.047 177.584 0.166 0.000 1.266 35 A CA -0.563 51.594 52.037 0.200 0.000 0.894 35 A CB -0.285 18.805 19.000 0.150 0.000 1.147 35 A HN 0.721 nan 8.150 nan 0.000 0.537 36 W N 3.546 124.855 121.300 0.015 0.000 2.394 36 W HA 0.212 4.873 4.660 0.003 0.000 0.312 36 W C -0.154 176.361 176.519 -0.005 0.000 0.981 36 W CA -0.510 56.824 57.345 -0.019 0.000 1.519 36 W CB 0.888 30.287 29.460 -0.101 0.000 1.304 36 W HN 0.754 nan 8.180 nan 0.000 0.412 37 D N 3.244 123.794 120.400 0.251 0.000 2.520 37 D HA -0.018 4.623 4.640 0.002 0.000 0.243 37 D C -0.499 176.028 176.300 0.380 0.000 1.160 37 D CA 1.220 55.375 54.000 0.258 0.000 0.877 37 D CB 0.942 41.822 40.800 0.133 0.000 1.150 37 D HN 0.180 nan 8.370 nan 0.000 0.494 38 T N 5.437 120.152 114.554 0.268 0.000 3.031 38 T HA 0.368 4.719 4.350 0.002 0.000 0.305 38 T C -2.571 172.180 174.700 0.085 0.000 0.985 38 T CA -1.029 61.170 62.100 0.165 0.000 1.008 38 T CB 2.253 71.158 68.868 0.062 0.000 1.005 38 T HN 0.213 nan 8.240 nan 0.000 0.444 39 P HA 0.376 nan 4.420 nan 0.000 0.281 39 P C 1.219 178.512 177.300 -0.012 0.000 1.264 39 P CA -0.820 62.271 63.100 -0.015 0.000 0.824 39 P CB 0.816 32.458 31.700 -0.097 0.000 1.092 40 L N 0.643 121.865 121.223 -0.002 0.000 1.991 40 L HA -0.290 4.051 4.340 0.002 0.000 0.221 40 L C 1.882 178.727 176.870 -0.040 0.000 1.079 40 L CA 2.259 57.091 54.840 -0.014 0.000 0.778 40 L CB -0.951 41.109 42.059 0.001 0.000 0.893 40 L HN 0.470 nan 8.230 nan 0.000 0.437 41 E N 0.060 120.240 120.200 -0.034 0.000 2.118 41 E HA -0.166 4.185 4.350 0.002 0.000 0.195 41 E C 1.844 178.409 176.600 -0.059 0.000 0.992 41 E CA 1.301 57.677 56.400 -0.040 0.000 0.804 41 E CB -0.347 29.337 29.700 -0.028 0.000 0.741 41 E HN 0.497 nan 8.360 nan 0.000 0.458 42 A N 0.169 122.955 122.820 -0.057 0.000 2.278 42 A HA 0.125 4.446 4.320 0.002 0.000 0.212 42 A C 1.735 179.247 177.584 -0.121 0.000 1.213 42 A CA -0.007 51.991 52.037 -0.065 0.000 0.840 42 A CB -0.316 18.672 19.000 -0.020 0.000 0.866 42 A HN 0.200 nan 8.150 nan 0.000 0.489 43 L N 0.508 121.643 121.223 -0.146 0.000 2.023 43 L HA 0.083 4.425 4.340 0.002 0.000 0.205 43 L C -0.854 175.843 176.870 -0.287 0.000 1.073 43 L CA 1.999 56.714 54.840 -0.208 0.000 0.745 43 L CB -1.062 40.880 42.059 -0.195 0.000 0.900 43 L HN 0.107 nan 8.230 nan 0.000 0.435 44 P HA -0.169 nan 4.420 nan 0.000 0.218 44 P C 1.468 178.647 177.300 -0.201 0.000 1.154 44 P CA 2.023 64.889 63.100 -0.390 0.000 0.872 44 P CB -0.354 31.184 31.700 -0.269 0.000 0.790 45 G N -0.925 107.777 108.800 -0.163 0.000 2.396 45 G HA2 -0.204 3.758 3.960 0.002 0.000 0.214 45 G HA3 -0.204 3.758 3.960 0.002 0.000 0.214 45 G C 1.726 176.516 174.900 -0.184 0.000 1.166 45 G CA 0.499 45.521 45.100 -0.130 0.000 0.793 45 G HN 0.141 nan 8.290 nan 0.000 0.533 46 R N 0.306 120.654 120.500 -0.255 0.000 2.117 46 R HA 0.026 4.367 4.340 0.002 0.000 0.243 46 R C 2.457 178.541 176.300 -0.360 0.000 1.143 46 R CA 1.148 57.008 56.100 -0.401 0.000 0.968 46 R CB -0.551 29.465 30.300 -0.474 0.000 0.863 46 R HN 0.399 nan 8.270 nan 0.000 0.444 47 L N 0.028 121.096 121.223 -0.258 0.000 2.141 47 L HA -0.133 4.209 4.340 0.002 0.000 0.209 47 L C 2.229 179.015 176.870 -0.140 0.000 1.094 47 L CA 1.401 56.127 54.840 -0.190 0.000 0.763 47 L CB -0.407 41.578 42.059 -0.124 0.000 0.908 47 L HN 0.198 nan 8.230 nan 0.000 0.437 48 K N 0.106 120.433 120.400 -0.121 0.000 2.057 48 K HA -0.233 4.089 4.320 0.002 0.000 0.207 48 K C 2.043 178.594 176.600 -0.081 0.000 1.049 48 K CA 1.526 57.767 56.287 -0.078 0.000 0.931 48 K CB -0.069 32.395 32.500 -0.061 0.000 0.714 48 K HN 0.112 nan 8.250 nan 0.000 0.440 49 E N 1.177 121.305 120.200 -0.121 0.000 2.051 49 E HA -0.147 4.205 4.350 0.002 0.000 0.192 49 E C 1.833 178.407 176.600 -0.042 0.000 0.991 49 E CA 1.126 57.474 56.400 -0.087 0.000 0.799 49 E CB -0.166 29.442 29.700 -0.154 0.000 0.748 49 E HN -0.002 nan 8.360 nan 0.000 0.449 50 V N 1.134 120.948 119.914 -0.167 0.000 2.324 50 V HA -0.327 3.795 4.120 0.002 0.000 0.250 50 V C 2.444 178.539 176.094 0.001 0.000 1.060 50 V CA 2.409 64.635 62.300 -0.123 0.000 1.042 50 V CB -0.586 31.087 31.823 -0.249 0.000 0.650 50 V HN 0.292 nan 8.190 nan 0.000 0.450 51 R N -0.575 119.899 120.500 -0.044 0.000 2.159 51 R HA -0.134 4.208 4.340 0.002 0.000 0.237 51 R C 2.492 178.773 176.300 -0.031 0.000 1.131 51 R CA 1.113 57.188 56.100 -0.042 0.000 0.982 51 R CB -0.221 30.053 30.300 -0.043 0.000 0.868 51 R HN 0.449 nan 8.270 nan 0.000 0.453 52 R N -0.723 119.771 120.500 -0.010 0.000 2.090 52 R HA 0.118 4.459 4.340 0.002 0.000 0.219 52 R C 1.410 177.687 176.300 -0.038 0.000 1.100 52 R CA 1.281 57.369 56.100 -0.019 0.000 0.991 52 R CB 0.024 30.318 30.300 -0.010 0.000 0.893 52 R HN 0.147 nan 8.270 nan 0.000 0.443 53 A N -0.423 122.398 122.820 0.001 0.000 2.603 53 A HA 0.392 4.713 4.320 0.002 0.000 0.277 53 A C -0.483 176.851 177.584 -0.416 0.000 1.158 53 A CA -0.374 51.559 52.037 -0.174 0.000 0.962 53 A CB 0.448 19.322 19.000 -0.210 0.000 1.189 53 A HN 0.051 nan 8.150 nan 0.000 0.552 54 F N -0.799 119.020 119.950 -0.218 0.000 2.507 54 F HA 0.551 5.080 4.527 0.002 0.000 0.325 54 F C 1.063 176.672 175.800 -0.318 0.000 1.116 54 F CA -1.011 56.811 58.000 -0.296 0.000 0.930 54 F CB 2.024 40.853 39.000 -0.285 0.000 1.146 54 F HN 0.084 nan 8.300 nan 0.000 0.447 55 R N 1.754 122.058 120.500 -0.326 0.000 2.115 55 R HA 0.331 4.672 4.340 0.002 0.000 0.226 55 R C 0.249 176.399 176.300 -0.251 0.000 1.100 55 R CA 1.132 57.046 56.100 -0.310 0.000 0.980 55 R CB -0.188 29.818 30.300 -0.490 0.000 0.875 55 R HN 0.840 nan 8.270 nan 0.000 0.445 56 G N -1.449 107.134 108.800 -0.361 0.000 2.547 56 G HA2 0.463 4.424 3.960 0.002 0.000 0.291 56 G HA3 0.463 4.424 3.960 0.002 0.000 0.291 56 G C -1.715 172.903 174.900 -0.470 0.000 1.471 56 G CA -0.228 44.547 45.100 -0.542 0.000 0.798 56 G HN 0.492 nan 8.290 nan 0.000 0.504 57 V N -2.037 117.827 119.914 -0.084 0.000 3.147 57 V HA 0.776 4.897 4.120 0.002 0.000 0.306 57 V C -0.712 175.611 176.094 0.382 0.000 1.209 57 V CA -1.494 60.809 62.300 0.005 0.000 1.023 57 V CB 1.691 33.422 31.823 -0.152 0.000 1.059 57 V HN 0.769 nan 8.190 nan 0.000 0.435 58 N N 1.482 120.395 118.700 0.355 0.000 2.456 58 N HA 0.798 5.540 4.740 0.002 0.000 0.296 58 N C -1.223 174.419 175.510 0.219 0.000 1.102 58 N CA -0.705 52.571 53.050 0.376 0.000 0.924 58 N CB 1.749 40.513 38.487 0.460 0.000 1.186 58 N HN 0.691 nan 8.380 nan 0.000 0.492 59 L N 0.880 122.215 121.223 0.187 0.000 2.365 59 L HA 0.563 4.904 4.340 0.002 0.000 0.273 59 L C 0.255 177.203 176.870 0.130 0.000 1.000 59 L CA -0.476 54.440 54.840 0.126 0.000 0.819 59 L CB 1.963 44.079 42.059 0.095 0.000 1.284 59 L HN 0.523 nan 8.230 nan 0.000 0.418 60 T N 1.440 116.064 114.554 0.117 0.000 2.645 60 T HA 0.576 4.927 4.350 0.002 0.000 0.273 60 T C -0.653 174.097 174.700 0.084 0.000 0.960 60 T CA -0.590 61.576 62.100 0.110 0.000 1.051 60 T CB 0.925 69.872 68.868 0.130 0.000 1.366 60 T HN 0.216 nan 8.240 nan 0.000 0.536 61 L N 3.311 124.577 121.223 0.072 0.000 2.578 61 L HA 0.242 4.583 4.340 0.002 0.000 0.279 61 L C -1.553 175.360 176.870 0.071 0.000 1.227 61 L CA -0.317 54.556 54.840 0.056 0.000 0.900 61 L CB 0.268 42.348 42.059 0.036 0.000 1.144 61 L HN 0.476 nan 8.230 nan 0.000 0.496 62 P HA 0.198 nan 4.420 nan 0.000 0.285 62 P C 0.594 177.919 177.300 0.042 0.000 1.758 62 P CA -0.019 63.112 63.100 0.051 0.000 1.278 62 P CB 0.327 32.058 31.700 0.051 0.000 1.620 63 L N -0.808 120.442 121.223 0.044 0.000 2.375 63 L HA 0.089 4.430 4.340 0.002 0.000 0.215 63 L C 2.314 179.205 176.870 0.035 0.000 1.108 63 L CA 0.539 55.397 54.840 0.030 0.000 0.830 63 L CB -0.695 41.377 42.059 0.021 0.000 0.959 63 L HN -0.048 nan 8.230 nan 0.000 0.457 64 K N 0.914 121.341 120.400 0.044 0.000 2.052 64 K HA -0.259 4.062 4.320 0.002 0.000 0.215 64 K C 1.989 178.608 176.600 0.032 0.000 1.053 64 K CA 2.111 58.425 56.287 0.044 0.000 0.934 64 K CB -0.148 32.380 32.500 0.045 0.000 0.717 64 K HN 0.256 nan 8.250 nan 0.000 0.450 65 E N 0.251 120.466 120.200 0.024 0.000 2.046 65 E HA -0.084 4.268 4.350 0.002 0.000 0.190 65 E C 1.897 178.513 176.600 0.026 0.000 0.982 65 E CA 1.206 57.616 56.400 0.016 0.000 0.800 65 E CB -0.238 29.467 29.700 0.009 0.000 0.756 65 E HN 0.356 nan 8.360 nan 0.000 0.449 66 A N 1.065 123.909 122.820 0.039 0.000 1.969 66 A HA -0.035 4.286 4.320 0.002 0.000 0.218 66 A C 2.339 179.998 177.584 0.126 0.000 1.169 66 A CA 1.558 53.639 52.037 0.072 0.000 0.635 66 A CB -0.782 18.255 19.000 0.061 0.000 0.810 66 A HN 0.259 nan 8.150 nan 0.000 0.445 67 A N -0.307 122.564 122.820 0.085 0.000 1.986 67 A HA -0.103 4.218 4.320 0.002 0.000 0.220 67 A C 1.942 179.591 177.584 0.108 0.000 1.171 67 A CA 1.771 53.867 52.037 0.099 0.000 0.640 67 A CB -0.543 18.493 19.000 0.059 0.000 0.811 67 A HN 0.415 nan 8.150 nan 0.000 0.451 68 L N -0.502 120.751 121.223 0.051 0.000 2.012 68 L HA -0.173 4.168 4.340 0.002 0.000 0.210 68 L C 2.799 179.655 176.870 -0.023 0.000 1.073 68 L CA 1.982 56.820 54.840 -0.003 0.000 0.748 68 L CB -0.854 41.181 42.059 -0.041 0.000 0.891 68 L HN 0.380 nan 8.230 nan 0.000 0.431 69 A N -2.116 120.677 122.820 -0.045 0.000 2.255 69 A HA -0.096 4.226 4.320 0.002 0.000 0.206 69 A C 0.673 178.002 177.584 -0.424 0.000 1.193 69 A CA 0.751 52.663 52.037 -0.209 0.000 0.794 69 A CB -0.998 17.850 19.000 -0.254 0.000 0.794 69 A HN 0.621 nan 8.150 nan 0.000 0.481 70 H N -1.478 117.587 119.070 -0.008 0.000 2.637 70 H HA 0.530 5.087 4.556 0.003 0.000 0.245 70 H C -0.714 174.622 175.328 0.013 0.000 1.190 70 H CA -0.239 55.807 56.048 -0.003 0.000 0.934 70 H CB 0.260 30.013 29.762 -0.015 0.000 1.950 70 H HN 0.275 nan 8.280 nan 0.000 0.614 71 L N -0.655 120.620 121.223 0.087 0.000 2.371 71 L HA 0.344 4.685 4.340 0.002 0.000 0.262 71 L C 0.157 177.104 176.870 0.128 0.000 1.006 71 L CA -0.767 54.143 54.840 0.116 0.000 0.818 71 L CB 2.397 44.526 42.059 0.117 0.000 1.354 71 L HN 0.034 nan 8.230 nan 0.000 0.415 72 D N 0.055 120.585 120.400 0.217 0.000 2.183 72 D HA -0.043 4.598 4.640 0.002 0.000 0.203 72 D C -0.621 175.871 176.300 0.319 0.000 0.969 72 D CA 1.480 55.636 54.000 0.260 0.000 0.842 72 D CB 0.252 41.260 40.800 0.347 0.000 0.957 72 D HN 0.405 nan 8.370 nan 0.000 0.484 73 W N -0.214 121.151 121.300 0.107 0.000 3.372 73 W HA 0.489 5.152 4.660 0.004 0.000 0.315 73 W C -2.066 174.375 176.519 -0.130 0.000 1.223 73 W CA -0.758 56.544 57.345 -0.073 0.000 1.202 73 W CB 1.188 30.471 29.460 -0.294 0.000 1.367 73 W HN -0.453 nan 8.180 nan 0.000 0.531 74 V N 4.785 124.179 119.914 -0.866 0.000 2.588 74 V HA 0.387 4.509 4.120 0.002 0.000 0.304 74 V C 0.246 175.358 176.094 -1.637 0.000 1.042 74 V CA -0.881 60.875 62.300 -0.906 0.000 0.877 74 V CB 1.539 33.072 31.823 -0.484 0.000 0.996 74 V HN 0.609 nan 8.190 nan 0.000 0.425 75 S N 4.685 119.537 115.700 -1.413 0.000 2.573 75 S HA 0.201 4.672 4.470 0.002 0.000 0.277 75 S C -1.745 172.523 174.600 -0.554 0.000 1.346 75 S CA -0.500 57.095 58.200 -1.008 0.000 1.034 75 S CB 0.882 63.918 63.200 -0.274 0.000 0.879 75 S HN 0.550 nan 8.310 nan 0.000 0.528 76 P HA -0.111 nan 4.420 nan 0.000 0.216 76 P C 1.072 178.265 177.300 -0.179 0.000 1.153 76 P CA 1.429 64.412 63.100 -0.196 0.000 0.858 76 P CB 0.007 31.669 31.700 -0.063 0.000 0.789 77 E N -0.426 119.675 120.200 -0.166 0.000 2.072 77 E HA -0.106 4.245 4.350 0.002 0.000 0.191 77 E C 2.141 178.459 176.600 -0.470 0.000 0.985 77 E CA 1.431 57.611 56.400 -0.367 0.000 0.801 77 E CB -1.169 28.366 29.700 -0.276 0.000 0.750 77 E HN 0.128 nan 8.360 nan 0.000 0.452 78 A N 1.076 123.714 122.820 -0.302 0.000 1.972 78 A HA -0.237 4.084 4.320 0.002 0.000 0.219 78 A C 2.058 179.504 177.584 -0.230 0.000 1.169 78 A CA 1.273 53.164 52.037 -0.243 0.000 0.635 78 A CB -0.346 18.537 19.000 -0.194 0.000 0.810 78 A HN 0.118 nan 8.150 nan 0.000 0.446 79 Q N -0.455 119.193 119.800 -0.254 0.000 1.993 79 Q HA -0.152 4.190 4.340 0.002 0.000 0.202 79 Q C 2.299 178.221 176.000 -0.131 0.000 0.984 79 Q CA 1.218 56.903 55.803 -0.196 0.000 0.837 79 Q CB -0.407 28.201 28.738 -0.216 0.000 0.902 79 Q HN 0.523 nan 8.270 nan 0.000 0.423 80 R N 0.551 120.961 120.500 -0.149 0.000 2.091 80 R HA -0.053 4.288 4.340 0.002 0.000 0.238 80 R C 2.334 178.647 176.300 0.021 0.000 1.136 80 R CA 0.969 57.026 56.100 -0.071 0.000 0.959 80 R CB -0.741 29.516 30.300 -0.072 0.000 0.856 80 R HN 0.350 nan 8.270 nan 0.000 0.437 81 I N -0.400 120.087 120.570 -0.139 0.000 2.394 81 I HA -0.115 4.057 4.170 0.002 0.000 0.251 81 I C 1.385 177.531 176.117 0.048 0.000 1.136 81 I CA 1.236 62.547 61.300 0.018 0.000 1.425 81 I CB -0.287 37.601 38.000 -0.185 0.000 1.079 81 I HN 0.402 nan 8.210 nan 0.000 0.425 82 G N 1.079 109.866 108.800 -0.022 0.000 2.143 82 G HA2 -0.119 3.842 3.960 0.002 0.000 0.249 82 G HA3 -0.119 3.842 3.960 0.002 0.000 0.249 82 G C 0.119 175.004 174.900 -0.024 0.000 0.981 82 G CA 0.041 45.131 45.100 -0.017 0.000 0.665 82 G HN 0.757 nan 8.290 nan 0.000 0.528 83 A N -1.308 121.490 122.820 -0.037 0.000 2.574 83 A HA 0.850 5.172 4.320 0.002 0.000 0.297 83 A C -0.805 176.771 177.584 -0.013 0.000 1.062 83 A CA -0.128 51.900 52.037 -0.015 0.000 0.686 83 A CB 2.181 21.183 19.000 0.003 0.000 1.285 83 A HN 1.310 nan 8.150 nan 0.000 0.403 84 V N 2.922 122.848 119.914 0.019 0.000 2.495 84 V HA 0.406 4.528 4.120 0.002 0.000 0.298 84 V C 0.318 176.468 176.094 0.094 0.000 1.031 84 V CA -0.253 62.080 62.300 0.055 0.000 0.871 84 V CB 1.772 33.630 31.823 0.059 0.000 0.988 84 V HN 1.042 nan 8.190 nan 0.000 0.432 85 N N 1.582 120.358 118.700 0.127 0.000 2.181 85 N HA 0.081 4.822 4.740 0.002 0.000 0.207 85 N C -0.022 175.609 175.510 0.202 0.000 1.182 85 N CA -0.156 52.983 53.050 0.148 0.000 0.893 85 N CB 1.431 39.998 38.487 0.132 0.000 1.032 85 N HN 0.528 nan 8.380 nan 0.000 0.513 86 T N 0.908 115.605 114.554 0.240 0.000 2.937 86 T HA 0.462 4.813 4.350 0.002 0.000 0.297 86 T C -1.136 173.836 174.700 0.452 0.000 0.991 86 T CA -0.430 61.862 62.100 0.320 0.000 0.990 86 T CB 2.454 71.416 68.868 0.155 0.000 0.991 86 T HN -0.123 nan 8.240 nan 0.000 0.440 87 V N 4.118 124.346 119.914 0.523 0.000 2.555 87 V HA 0.653 4.774 4.120 0.002 0.000 0.302 87 V C -0.693 175.760 176.094 0.599 0.000 1.038 87 V CA -0.921 61.669 62.300 0.483 0.000 0.887 87 V CB 1.839 33.818 31.823 0.261 0.000 0.991 87 V HN 0.733 nan 8.190 nan 0.000 0.434 88 L N 4.093 125.645 121.223 0.549 0.000 2.322 88 L HA 0.621 4.962 4.340 0.002 0.000 0.281 88 L C -0.466 176.456 176.870 0.087 0.000 1.014 88 L CA 0.119 55.217 54.840 0.429 0.000 0.815 88 L CB 1.665 44.042 42.059 0.529 0.000 1.247 88 L HN 0.716 nan 8.230 nan 0.000 0.421 89 Q N 4.939 124.730 119.800 -0.014 0.000 2.325 89 Q HA 0.636 4.977 4.340 0.002 0.000 0.262 89 Q C -1.780 174.121 176.000 -0.165 0.000 0.968 89 Q CA -0.586 55.136 55.803 -0.136 0.000 0.877 89 Q CB 1.705 30.388 28.738 -0.092 0.000 1.253 89 Q HN 0.664 nan 8.270 nan 0.000 0.448 90 V N 0.793 120.549 119.914 -0.264 0.000 2.668 90 V HA 0.437 4.558 4.120 0.002 0.000 0.304 90 V C -0.157 175.841 176.094 -0.158 0.000 1.071 90 V CA -0.783 61.407 62.300 -0.183 0.000 0.894 90 V CB 1.576 33.306 31.823 -0.155 0.000 1.008 90 V HN 0.965 nan 8.190 nan 0.000 0.425 91 E N 2.903 123.048 120.200 -0.091 0.000 2.440 91 E HA -0.285 4.066 4.350 0.002 0.000 0.246 91 E C 1.310 177.872 176.600 -0.063 0.000 1.165 91 E CA 0.871 57.235 56.400 -0.059 0.000 0.726 91 E CB -1.376 28.306 29.700 -0.029 0.000 1.271 91 E HN 2.126 nan 8.360 nan 0.000 0.397 92 G N -0.215 108.536 108.800 -0.082 0.000 2.189 92 G HA2 -0.364 3.597 3.960 0.002 0.000 0.267 92 G HA3 -0.364 3.597 3.960 0.002 0.000 0.267 92 G C 0.253 175.106 174.900 -0.078 0.000 0.975 92 G CA 0.715 45.774 45.100 -0.068 0.000 0.644 92 G HN 0.166 nan 8.290 nan 0.000 0.537 93 R N -0.292 120.128 120.500 -0.134 0.000 2.500 93 R HA 0.729 5.070 4.340 0.002 0.000 0.277 93 R C 0.235 176.353 176.300 -0.304 0.000 1.026 93 R CA -0.699 55.311 56.100 -0.150 0.000 1.058 93 R CB 0.822 31.056 30.300 -0.111 0.000 1.078 93 R HN 0.287 nan 8.270 nan 0.000 0.509 94 L N 3.020 124.165 121.223 -0.129 0.000 2.333 94 L HA 0.534 4.876 4.340 0.002 0.000 0.280 94 L C -0.487 176.540 176.870 0.262 0.000 1.004 94 L CA -0.412 54.396 54.840 -0.052 0.000 0.820 94 L CB 1.082 43.169 42.059 0.048 0.000 1.247 94 L HN 0.384 nan 8.230 nan 0.000 0.416 95 F N 0.771 120.855 119.950 0.224 0.000 2.482 95 F HA 0.601 5.130 4.527 0.004 0.000 0.331 95 F C 0.816 176.727 175.800 0.186 0.000 1.115 95 F CA -1.063 57.090 58.000 0.256 0.000 0.955 95 F CB 2.270 41.447 39.000 0.294 0.000 1.136 95 F HN 0.469 nan 8.300 nan 0.000 0.452 96 G N 2.782 111.678 108.800 0.159 0.000 2.379 96 G HA2 0.670 4.632 3.960 0.002 0.000 0.327 96 G HA3 0.670 4.632 3.960 0.002 0.000 0.327 96 G C -1.544 173.188 174.900 -0.281 0.000 1.145 96 G CA -0.246 44.877 45.100 0.039 0.000 0.905 96 G HN 0.458 nan 8.290 nan 0.000 0.466 97 F N 0.104 120.165 119.950 0.186 0.000 2.675 97 F HA 0.528 5.057 4.527 0.003 0.000 0.324 97 F C -0.007 175.827 175.800 0.056 0.000 1.106 97 F CA -1.285 56.791 58.000 0.127 0.000 0.970 97 F CB 2.389 41.486 39.000 0.161 0.000 1.385 97 F HN 0.338 nan 8.300 nan 0.000 0.489 98 N N 0.066 118.903 118.700 0.229 0.000 2.504 98 N HA 0.175 4.917 4.740 0.002 0.000 0.280 98 N C -0.171 175.407 175.510 0.114 0.000 1.052 98 N CA -0.046 53.071 53.050 0.112 0.000 0.887 98 N CB 1.728 40.210 38.487 -0.007 0.000 1.323 98 N HN 0.790 nan 8.380 nan 0.000 0.509 99 T N -0.766 113.853 114.554 0.109 0.000 3.086 99 T HA 0.122 4.474 4.350 0.002 0.000 0.250 99 T C 0.779 175.553 174.700 0.123 0.000 1.074 99 T CA 0.167 62.325 62.100 0.097 0.000 0.988 99 T CB 0.361 69.258 68.868 0.048 0.000 0.988 99 T HN 0.222 nan 8.240 nan 0.000 0.530 100 D N 2.139 122.610 120.400 0.118 0.000 2.117 100 D HA 0.035 4.676 4.640 0.002 0.000 0.198 100 D C 2.365 178.765 176.300 0.166 0.000 0.982 100 D CA 1.439 55.521 54.000 0.137 0.000 0.828 100 D CB -0.317 40.547 40.800 0.106 0.000 0.967 100 D HN 0.550 nan 8.370 nan 0.000 0.464 101 A N 1.865 124.771 122.820 0.143 0.000 1.845 101 A HA -0.102 4.219 4.320 0.002 0.000 0.215 101 A C -0.214 177.507 177.584 0.227 0.000 1.195 101 A CA 1.597 53.755 52.037 0.202 0.000 0.616 101 A CB -1.584 17.553 19.000 0.228 0.000 0.832 101 A HN 0.215 nan 8.150 nan 0.000 0.443 102 P HA -0.073 nan 4.420 nan 0.000 0.221 102 P C 1.668 179.023 177.300 0.092 0.000 1.150 102 P CA 1.707 64.886 63.100 0.132 0.000 0.800 102 P CB -0.418 31.353 31.700 0.119 0.000 0.787 103 G N -0.131 108.759 108.800 0.150 0.000 2.418 103 G HA2 -0.280 3.682 3.960 0.002 0.000 0.217 103 G HA3 -0.280 3.682 3.960 0.002 0.000 0.217 103 G C 1.396 176.353 174.900 0.095 0.000 1.158 103 G CA 0.313 45.518 45.100 0.174 0.000 0.771 103 G HN 0.182 nan 8.290 nan 0.000 0.545 104 F N 1.311 121.272 119.950 0.018 0.000 2.095 104 F HA -0.042 4.486 4.527 0.002 0.000 0.298 104 F C 2.428 178.177 175.800 -0.086 0.000 1.104 104 F CA 1.343 59.340 58.000 -0.005 0.000 1.232 104 F CB -0.219 38.803 39.000 0.036 0.000 0.987 104 F HN 0.049 nan 8.300 nan 0.000 0.475 105 L N -0.052 121.153 121.223 -0.030 0.000 2.046 105 L HA -0.184 4.157 4.340 0.002 0.000 0.208 105 L C 2.529 179.162 176.870 -0.395 0.000 1.077 105 L CA 1.303 56.030 54.840 -0.188 0.000 0.747 105 L CB -0.762 41.275 42.059 -0.037 0.000 0.896 105 L HN 0.138 nan 8.230 nan 0.000 0.432 106 E N 0.219 120.101 120.200 -0.530 0.000 2.106 106 E HA -0.182 4.170 4.350 0.002 0.000 0.192 106 E C 2.288 178.180 176.600 -1.181 0.000 0.984 106 E CA 1.286 57.068 56.400 -1.029 0.000 0.806 106 E CB -0.111 28.609 29.700 -1.632 0.000 0.750 106 E HN 0.473 nan 8.360 nan 0.000 0.458 107 A N 1.449 123.729 122.820 -0.901 0.000 1.902 107 A HA -0.141 4.181 4.320 0.002 0.000 0.217 107 A C 2.377 179.733 177.584 -0.380 0.000 1.181 107 A CA 1.024 52.759 52.037 -0.503 0.000 0.623 107 A CB -0.720 18.151 19.000 -0.214 0.000 0.818 107 A HN 0.150 nan 8.150 nan 0.000 0.443 108 L N -0.740 120.194 121.223 -0.482 0.000 2.017 108 L HA -0.225 4.116 4.340 0.002 0.000 0.208 108 L C 2.663 179.379 176.870 -0.256 0.000 1.073 108 L CA 2.081 56.693 54.840 -0.379 0.000 0.745 108 L CB -0.468 41.320 42.059 -0.452 0.000 0.894 108 L HN 0.490 nan 8.230 nan 0.000 0.432 109 K N 0.378 120.605 120.400 -0.288 0.000 2.002 109 K HA -0.176 4.146 4.320 0.002 0.000 0.209 109 K C 2.142 178.653 176.600 -0.149 0.000 1.048 109 K CA 1.450 57.613 56.287 -0.207 0.000 0.930 109 K CB -0.169 32.192 32.500 -0.231 0.000 0.714 109 K HN 0.233 nan 8.250 nan 0.000 0.438 110 A N 0.379 123.097 122.820 -0.171 0.000 1.972 110 A HA -0.054 4.268 4.320 0.002 0.000 0.219 110 A C 2.097 179.685 177.584 0.006 0.000 1.169 110 A CA 1.715 53.744 52.037 -0.013 0.000 0.635 110 A CB -0.821 18.280 19.000 0.169 0.000 0.810 110 A HN 0.549 nan 8.150 nan 0.000 0.446 111 G N -1.871 106.905 108.800 -0.039 0.000 3.088 111 G HA2 0.373 4.335 3.960 0.002 0.000 0.212 111 G HA3 0.373 4.335 3.960 0.002 0.000 0.212 111 G C 1.092 175.978 174.900 -0.024 0.000 1.173 111 G CA 0.462 45.551 45.100 -0.018 0.000 0.779 111 G HN 1.571 nan 8.290 nan 0.000 0.540 112 G N 0.245 109.023 108.800 -0.037 0.000 2.198 112 G HA2 -0.258 3.703 3.960 0.002 0.000 0.260 112 G HA3 -0.258 3.703 3.960 0.002 0.000 0.260 112 G C 0.235 175.113 174.900 -0.037 0.000 1.025 112 G CA 0.045 45.126 45.100 -0.030 0.000 0.769 112 G HN 0.330 nan 8.290 nan 0.000 0.507 113 I N 1.144 121.678 120.570 -0.061 0.000 2.301 113 I HA 0.250 4.421 4.170 0.002 0.000 0.292 113 I C -1.847 174.230 176.117 -0.066 0.000 1.046 113 I CA -2.746 58.518 61.300 -0.060 0.000 1.282 113 I CB 0.671 38.619 38.000 -0.086 0.000 1.409 113 I HN -0.128 nan 8.210 nan 0.000 0.484 114 P HA 0.124 nan 4.420 nan 0.000 0.267 114 P C -0.024 177.250 177.300 -0.043 0.000 1.205 114 P CA -0.208 62.867 63.100 -0.042 0.000 0.765 114 P CB 0.546 32.229 31.700 -0.028 0.000 0.828 115 L N 4.210 125.404 121.223 -0.048 0.000 2.415 115 L HA 0.151 4.492 4.340 0.002 0.000 0.269 115 L C 0.858 177.706 176.870 -0.037 0.000 1.244 115 L CA 0.266 55.081 54.840 -0.041 0.000 1.113 115 L CB -0.562 41.471 42.059 -0.043 0.000 1.352 115 L HN 0.323 nan 8.230 nan 0.000 0.433 116 K N 1.787 122.164 120.400 -0.037 0.000 2.426 116 K HA 0.604 4.925 4.320 0.002 0.000 0.254 116 K C -0.149 176.410 176.600 -0.068 0.000 0.936 116 K CA -0.530 55.729 56.287 -0.047 0.000 0.801 116 K CB 1.980 34.457 32.500 -0.038 0.000 1.139 116 K HN 0.396 nan 8.250 nan 0.000 0.424 117 G N 2.948 111.689 108.800 -0.098 0.000 2.753 117 G HA2 0.507 4.469 3.960 0.002 0.000 0.285 117 G HA3 0.507 4.469 3.960 0.002 0.000 0.285 117 G C -2.640 172.135 174.900 -0.209 0.000 1.344 117 G CA -1.478 43.518 45.100 -0.173 0.000 1.050 117 G HN 0.422 nan 8.290 nan 0.000 0.532 118 P HA 0.360 nan 4.420 nan 0.000 0.266 118 P C -0.524 176.444 177.300 -0.555 0.000 1.195 118 P CA 0.130 62.809 63.100 -0.703 0.000 0.768 118 P CB 1.017 31.815 31.700 -1.503 0.000 0.838 119 A N 3.291 125.842 122.820 -0.449 0.000 2.292 119 A HA 0.567 4.888 4.320 0.002 0.000 0.319 119 A C -0.987 176.496 177.584 -0.168 0.000 1.206 119 A CA -0.494 51.417 52.037 -0.211 0.000 0.835 119 A CB 0.189 19.139 19.000 -0.084 0.000 1.164 119 A HN 0.543 nan 8.150 nan 0.000 0.505 120 L N 3.986 125.194 121.223 -0.025 0.000 2.298 120 L HA 0.598 4.939 4.340 0.002 0.000 0.284 120 L C -0.883 176.053 176.870 0.110 0.000 1.013 120 L CA -0.212 54.699 54.840 0.118 0.000 0.824 120 L CB 1.534 43.704 42.059 0.185 0.000 1.221 120 L HN 0.379 nan 8.230 nan 0.000 0.418 121 V N 6.654 126.637 119.914 0.115 0.000 2.383 121 V HA 0.361 4.482 4.120 0.002 0.000 0.275 121 V C 0.175 176.345 176.094 0.126 0.000 1.036 121 V CA -0.527 61.816 62.300 0.072 0.000 0.889 121 V CB 1.305 33.139 31.823 0.020 0.000 0.985 121 V HN 0.581 nan 8.190 nan 0.000 0.459 122 L N 5.144 126.434 121.223 0.111 0.000 2.260 122 L HA 0.787 5.128 4.340 0.002 0.000 0.289 122 L C 0.692 177.658 176.870 0.160 0.000 1.057 122 L CA -0.076 54.909 54.840 0.241 0.000 0.811 122 L CB 0.960 43.096 42.059 0.129 0.000 1.184 122 L HN 0.927 nan 8.230 nan 0.000 0.429 123 G N 2.506 111.395 108.800 0.148 0.000 3.367 123 G HA2 0.112 4.073 3.960 0.002 0.000 0.686 123 G HA3 0.112 4.073 3.960 0.002 0.000 0.686 123 G C -0.207 174.654 174.900 -0.064 0.000 1.146 123 G CA -0.314 44.780 45.100 -0.010 0.000 0.913 123 G HN 0.837 nan 8.290 nan 0.000 0.554 124 A N 1.528 124.272 122.820 -0.126 0.000 2.545 124 A HA 0.757 5.078 4.320 0.002 0.000 0.277 124 A C 1.516 179.023 177.584 -0.128 0.000 1.301 124 A CA 1.269 53.222 52.037 -0.140 0.000 0.935 124 A CB -0.117 18.778 19.000 -0.176 0.000 1.093 124 A HN 2.089 nan 8.150 nan 0.000 0.519 125 G N -1.118 107.623 108.800 -0.098 0.000 2.508 125 G HA2 0.395 4.356 3.960 0.002 0.000 0.278 125 G HA3 0.395 4.356 3.960 0.002 0.000 0.278 125 G C 1.172 176.036 174.900 -0.060 0.000 1.389 125 G CA 0.115 45.169 45.100 -0.076 0.000 1.050 125 G HN 0.442 nan 8.290 nan 0.000 0.522 126 G N -0.228 108.549 108.800 -0.038 0.000 2.476 126 G HA2 -0.016 3.945 3.960 0.002 0.000 0.218 126 G HA3 -0.016 3.945 3.960 0.002 0.000 0.218 126 G C 1.957 176.850 174.900 -0.012 0.000 1.164 126 G CA 1.972 47.061 45.100 -0.019 0.000 0.768 126 G HN 0.924 nan 8.290 nan 0.000 0.560 127 A N 0.696 123.507 122.820 -0.015 0.000 1.898 127 A HA 0.222 4.543 4.320 0.002 0.000 0.216 127 A C 2.714 180.271 177.584 -0.045 0.000 1.181 127 A CA 1.969 53.996 52.037 -0.016 0.000 0.620 127 A CB -0.981 18.012 19.000 -0.011 0.000 0.819 127 A HN 0.541 nan 8.150 nan 0.000 0.442 128 G N -0.488 108.279 108.800 -0.054 0.000 2.422 128 G HA2 -0.211 3.751 3.960 0.002 0.000 0.218 128 G HA3 -0.211 3.751 3.960 0.002 0.000 0.218 128 G C 1.765 176.633 174.900 -0.054 0.000 1.146 128 G CA 0.855 45.915 45.100 -0.068 0.000 0.769 128 G HN 0.561 nan 8.290 nan 0.000 0.547 129 R N 0.448 120.921 120.500 -0.046 0.000 2.081 129 R HA 0.049 4.390 4.340 0.002 0.000 0.235 129 R C 3.040 179.445 176.300 0.176 0.000 1.131 129 R CA 1.137 57.235 56.100 -0.002 0.000 0.960 129 R CB -0.360 29.924 30.300 -0.027 0.000 0.856 129 R HN 0.345 nan 8.270 nan 0.000 0.436 130 A N 0.694 123.568 122.820 0.089 0.000 1.877 130 A HA -0.116 4.205 4.320 0.002 0.000 0.216 130 A C 2.365 180.007 177.584 0.097 0.000 1.186 130 A CA 1.428 53.526 52.037 0.102 0.000 0.620 130 A CB -0.582 18.442 19.000 0.040 0.000 0.822 130 A HN 0.114 nan 8.150 nan 0.000 0.443 131 V N -0.091 119.775 119.914 -0.079 0.000 2.343 131 V HA -0.246 3.876 4.120 0.002 0.000 0.247 131 V C 3.063 179.086 176.094 -0.117 0.000 1.051 131 V CA 1.949 64.051 62.300 -0.330 0.000 1.036 131 V CB -1.285 30.199 31.823 -0.564 0.000 0.654 131 V HN 0.620 nan 8.190 nan 0.000 0.451 132 A N -0.377 122.460 122.820 0.029 0.000 1.902 132 A HA -0.259 4.063 4.320 0.002 0.000 0.217 132 A C 2.127 179.865 177.584 0.257 0.000 1.181 132 A CA 2.098 54.217 52.037 0.136 0.000 0.623 132 A CB -0.766 18.322 19.000 0.148 0.000 0.818 132 A HN 0.538 nan 8.150 nan 0.000 0.443 133 F N 1.024 121.127 119.950 0.255 0.000 2.126 133 F HA -0.127 4.401 4.527 0.001 0.000 0.299 133 F C 2.490 178.307 175.800 0.029 0.000 1.096 133 F CA 1.393 59.460 58.000 0.112 0.000 1.255 133 F CB -0.406 38.642 39.000 0.080 0.000 0.997 133 F HN 0.253 nan 8.300 nan 0.000 0.479 134 A N 0.648 123.605 122.820 0.229 0.000 1.877 134 A HA -0.121 4.201 4.320 0.002 0.000 0.216 134 A C 2.284 179.894 177.584 0.043 0.000 1.186 134 A CA 1.779 53.909 52.037 0.155 0.000 0.620 134 A CB -1.212 17.942 19.000 0.257 0.000 0.822 134 A HN 0.488 nan 8.150 nan 0.000 0.443 135 L N -1.082 120.176 121.223 0.058 0.000 2.083 135 L HA -0.161 4.180 4.340 0.002 0.000 0.209 135 L C 2.797 179.649 176.870 -0.029 0.000 1.083 135 L CA 1.617 56.484 54.840 0.046 0.000 0.752 135 L CB -0.451 41.639 42.059 0.053 0.000 0.899 135 L HN 0.472 nan 8.230 nan 0.000 0.433 136 R N 0.552 121.009 120.500 -0.073 0.000 2.075 136 R HA -0.216 4.125 4.340 0.002 0.000 0.232 136 R C 2.199 178.386 176.300 -0.188 0.000 1.126 136 R CA 1.708 57.736 56.100 -0.119 0.000 0.963 136 R CB -0.118 30.093 30.300 -0.149 0.000 0.858 136 R HN 0.343 nan 8.270 nan 0.000 0.435 137 E N -0.206 119.816 120.200 -0.296 0.000 2.160 137 E HA -0.170 4.181 4.350 0.002 0.000 0.195 137 E C 1.393 177.912 176.600 -0.135 0.000 0.991 137 E CA 1.183 57.416 56.400 -0.278 0.000 0.810 137 E CB -0.052 29.442 29.700 -0.343 0.000 0.742 137 E HN 0.495 nan 8.360 nan 0.000 0.466 138 A N -0.233 122.534 122.820 -0.088 0.000 2.206 138 A HA 0.190 4.511 4.320 0.002 0.000 0.211 138 A C 1.726 179.279 177.584 -0.051 0.000 1.158 138 A CA 0.982 52.989 52.037 -0.050 0.000 0.761 138 A CB -0.401 18.588 19.000 -0.019 0.000 0.801 138 A HN 0.475 nan 8.150 nan 0.000 0.473 139 G N -1.537 107.226 108.800 -0.063 0.000 2.157 139 G HA2 -0.199 3.762 3.960 0.002 0.000 0.248 139 G HA3 -0.199 3.762 3.960 0.002 0.000 0.248 139 G C 0.111 174.983 174.900 -0.046 0.000 0.979 139 G CA 0.282 45.350 45.100 -0.053 0.000 0.650 139 G HN 0.407 nan 8.290 nan 0.000 0.529 140 L N 0.382 121.576 121.223 -0.048 0.000 2.439 140 L HA 0.448 4.789 4.340 0.002 0.000 0.261 140 L C 1.002 177.831 176.870 -0.069 0.000 1.153 140 L CA -0.619 54.184 54.840 -0.061 0.000 0.808 140 L CB 0.997 43.018 42.059 -0.063 0.000 1.126 140 L HN 0.347 nan 8.230 nan 0.000 0.460 141 E N 1.350 121.488 120.200 -0.104 0.000 2.257 141 E HA 0.270 4.622 4.350 0.002 0.000 0.278 141 E C -1.439 175.039 176.600 -0.204 0.000 1.049 141 E CA -0.483 55.855 56.400 -0.104 0.000 0.876 141 E CB 1.012 30.644 29.700 -0.115 0.000 1.035 141 E HN 0.279 nan 8.360 nan 0.000 0.419 142 V N 5.873 125.747 119.914 -0.067 0.000 2.417 142 V HA 0.355 4.476 4.120 0.002 0.000 0.291 142 V C -0.525 175.675 176.094 0.177 0.000 1.024 142 V CA -0.871 61.407 62.300 -0.037 0.000 0.861 142 V CB 0.783 32.630 31.823 0.041 0.000 0.985 142 V HN 0.647 nan 8.190 nan 0.000 0.436 143 W N 3.707 125.032 121.300 0.041 0.000 2.639 143 W HA 0.818 5.477 4.660 -0.001 0.000 0.347 143 W C -0.326 176.223 176.519 0.050 0.000 1.067 143 W CA -1.129 56.242 57.345 0.043 0.000 1.218 143 W CB 1.666 31.153 29.460 0.045 0.000 1.393 143 W HN 0.505 nan 8.180 nan 0.000 0.557 144 V N -0.263 119.819 119.914 0.281 0.000 2.925 144 V HA 0.765 4.886 4.120 0.002 0.000 0.311 144 V C -1.785 174.436 176.094 0.211 0.000 1.104 144 V CA -1.187 61.224 62.300 0.185 0.000 0.954 144 V CB 2.284 34.147 31.823 0.065 0.000 1.022 144 V HN 0.696 nan 8.190 nan 0.000 0.427 145 W N 3.410 124.716 121.300 0.010 0.000 2.950 145 W HA 0.840 5.501 4.660 0.002 0.000 0.340 145 W C -1.230 175.271 176.519 -0.031 0.000 1.139 145 W CA -0.440 56.899 57.345 -0.011 0.000 1.188 145 W CB 2.057 31.515 29.460 -0.003 0.000 1.426 145 W HN 0.926 nan 8.180 nan 0.000 0.531 146 N N 2.208 120.152 118.700 -1.261 0.000 2.367 146 N HA 0.244 4.986 4.740 0.002 0.000 0.278 146 N C 0.568 175.049 175.510 -1.716 0.000 1.117 146 N CA -0.623 51.684 53.050 -1.239 0.000 0.867 146 N CB 1.857 40.005 38.487 -0.564 0.000 1.649 146 N HN 0.582 nan 8.380 nan 0.000 0.479 147 R N 0.643 120.335 120.500 -1.346 0.000 2.103 147 R HA -0.021 4.320 4.340 0.002 0.000 0.242 147 R C -0.301 175.754 176.300 -0.409 0.000 1.142 147 R CA 1.397 57.092 56.100 -0.675 0.000 0.960 147 R CB -0.263 29.896 30.300 -0.236 0.000 0.858 147 R HN 0.579 nan 8.270 nan 0.000 0.439 148 T N 2.549 116.881 114.554 -0.371 0.000 2.794 148 T HA 0.187 4.538 4.350 0.002 0.000 0.304 148 T C -2.092 172.442 174.700 -0.277 0.000 0.973 148 T CA -1.502 60.454 62.100 -0.240 0.000 0.972 148 T CB 1.712 70.475 68.868 -0.175 0.000 0.952 148 T HN 0.133 nan 8.240 nan 0.000 0.509 149 P HA -0.273 nan 4.420 nan 0.000 0.218 149 P C 1.764 178.967 177.300 -0.161 0.000 1.154 149 P CA 1.202 64.182 63.100 -0.201 0.000 0.872 149 P CB 0.159 31.788 31.700 -0.119 0.000 0.790 150 Q N -0.235 119.488 119.800 -0.129 0.000 2.096 150 Q HA -0.225 4.116 4.340 0.002 0.000 0.204 150 Q C 2.255 178.184 176.000 -0.118 0.000 0.982 150 Q CA 1.730 57.470 55.803 -0.104 0.000 0.850 150 Q CB -0.908 27.779 28.738 -0.085 0.000 0.901 150 Q HN 0.075 nan 8.270 nan 0.000 0.422 151 R N 0.020 120.433 120.500 -0.145 0.000 2.105 151 R HA -0.114 4.227 4.340 0.002 0.000 0.239 151 R C 2.270 178.473 176.300 -0.162 0.000 1.135 151 R CA 1.459 57.469 56.100 -0.150 0.000 0.967 151 R CB -0.468 29.732 30.300 -0.167 0.000 0.861 151 R HN 0.489 nan 8.270 nan 0.000 0.442 152 A N 0.543 123.252 122.820 -0.184 0.000 1.897 152 A HA -0.085 4.236 4.320 0.002 0.000 0.215 152 A C 2.113 179.629 177.584 -0.112 0.000 1.181 152 A CA 0.875 52.818 52.037 -0.158 0.000 0.620 152 A CB -0.420 18.471 19.000 -0.181 0.000 0.821 152 A HN 0.268 nan 8.150 nan 0.000 0.443 153 L N -0.667 120.496 121.223 -0.101 0.000 2.046 153 L HA -0.214 4.127 4.340 0.002 0.000 0.208 153 L C 3.103 179.934 176.870 -0.065 0.000 1.077 153 L CA 1.118 55.917 54.840 -0.070 0.000 0.747 153 L CB -0.525 41.497 42.059 -0.063 0.000 0.896 153 L HN 0.451 nan 8.230 nan 0.000 0.432 154 A N -0.139 122.633 122.820 -0.080 0.000 1.873 154 A HA -0.218 4.104 4.320 0.002 0.000 0.215 154 A C 2.185 179.712 177.584 -0.094 0.000 1.186 154 A CA 1.595 53.589 52.037 -0.073 0.000 0.616 154 A CB -0.687 18.266 19.000 -0.077 0.000 0.823 154 A HN 0.315 nan 8.150 nan 0.000 0.442 155 L N -0.170 120.961 121.223 -0.155 0.000 2.046 155 L HA -0.054 4.288 4.340 0.002 0.000 0.208 155 L C 2.647 179.403 176.870 -0.190 0.000 1.077 155 L CA 2.145 56.819 54.840 -0.276 0.000 0.747 155 L CB -0.848 41.006 42.059 -0.341 0.000 0.896 155 L HN 0.349 nan 8.230 nan 0.000 0.432 156 A N -1.003 121.764 122.820 -0.087 0.000 1.877 156 A HA -0.253 4.069 4.320 0.002 0.000 0.216 156 A C 2.325 179.933 177.584 0.040 0.000 1.186 156 A CA 1.927 53.963 52.037 -0.002 0.000 0.620 156 A CB -0.671 18.333 19.000 0.006 0.000 0.822 156 A HN 0.583 nan 8.150 nan 0.000 0.443 157 E N -0.935 119.276 120.200 0.019 0.000 2.107 157 E HA -0.165 4.186 4.350 0.002 0.000 0.191 157 E C 2.080 178.727 176.600 0.078 0.000 0.982 157 E CA 0.860 57.284 56.400 0.039 0.000 0.809 157 E CB -0.065 29.644 29.700 0.016 0.000 0.756 157 E HN 0.750 nan 8.360 nan 0.000 0.459 158 E N -0.446 119.803 120.200 0.082 0.000 2.077 158 E HA -0.174 4.178 4.350 0.002 0.000 0.193 158 E C 1.145 177.977 176.600 0.386 0.000 0.989 158 E CA 0.918 57.423 56.400 0.175 0.000 0.800 158 E CB 0.082 29.855 29.700 0.122 0.000 0.746 158 E HN 0.193 nan 8.360 nan 0.000 0.452 159 F N -0.694 119.272 119.950 0.027 0.000 2.727 159 F HA 0.296 4.823 4.527 -0.000 0.000 0.302 159 F C 1.418 177.227 175.800 0.014 0.000 1.097 159 F CA 0.632 58.650 58.000 0.029 0.000 1.330 159 F CB 0.692 39.714 39.000 0.038 0.000 1.084 159 F HN 0.152 nan 8.300 nan 0.000 0.578 160 G N 1.151 110.070 108.800 0.197 0.000 2.182 160 G HA2 -0.261 3.700 3.960 0.002 0.000 0.248 160 G HA3 -0.261 3.700 3.960 0.002 0.000 0.248 160 G C 0.169 175.141 174.900 0.120 0.000 1.042 160 G CA 0.357 45.526 45.100 0.116 0.000 0.775 160 G HN 0.301 nan 8.290 nan 0.000 0.501 161 L N -1.661 119.648 121.223 0.143 0.000 2.585 161 L HA 0.795 5.137 4.340 0.002 0.000 0.260 161 L C 0.938 177.886 176.870 0.130 0.000 1.085 161 L CA -1.370 53.559 54.840 0.148 0.000 0.913 161 L CB 1.014 43.170 42.059 0.163 0.000 1.638 161 L HN 0.154 nan 8.230 nan 0.000 0.531 162 R N 0.367 120.972 120.500 0.175 0.000 2.476 162 R HA 0.624 4.965 4.340 0.002 0.000 0.305 162 R C -1.177 175.165 176.300 0.070 0.000 0.965 162 R CA -0.495 55.669 56.100 0.106 0.000 0.867 162 R CB 1.734 32.096 30.300 0.102 0.000 1.176 162 R HN 0.712 nan 8.270 nan 0.000 0.447 163 A N 4.257 127.082 122.820 0.009 0.000 2.366 163 A HA 0.479 4.800 4.320 0.002 0.000 0.272 163 A C -0.071 177.490 177.584 -0.040 0.000 1.135 163 A CA -0.434 51.605 52.037 0.004 0.000 0.804 163 A CB 0.595 19.579 19.000 -0.025 0.000 1.064 163 A HN 0.604 nan 8.150 nan 0.000 0.499 164 V N 0.226 120.142 119.914 0.004 0.000 3.074 164 V HA 0.808 4.929 4.120 0.002 0.000 0.314 164 V C -3.037 173.115 176.094 0.098 0.000 1.117 164 V CA -2.603 59.659 62.300 -0.063 0.000 1.014 164 V CB 1.501 33.179 31.823 -0.241 0.000 1.057 164 V HN 0.646 nan 8.190 nan 0.000 0.438 165 P HA 0.336 nan 4.420 nan 0.000 0.274 165 P C 0.545 177.868 177.300 0.039 0.000 1.237 165 P CA -0.458 62.708 63.100 0.111 0.000 0.793 165 P CB 0.766 32.476 31.700 0.016 0.000 0.977 166 L N 2.020 123.197 121.223 -0.076 0.000 2.187 166 L HA -0.191 4.150 4.340 0.002 0.000 0.213 166 L C 1.822 178.559 176.870 -0.221 0.000 1.100 166 L CA 1.839 56.430 54.840 -0.414 0.000 0.765 166 L CB -1.018 40.653 42.059 -0.647 0.000 0.904 166 L HN 0.355 nan 8.230 nan 0.000 0.437 167 E N -0.797 119.332 120.200 -0.117 0.000 2.204 167 E HA -0.203 4.149 4.350 0.002 0.000 0.195 167 E C 1.655 178.224 176.600 -0.052 0.000 0.990 167 E CA 0.602 56.956 56.400 -0.078 0.000 0.821 167 E CB -0.512 29.158 29.700 -0.049 0.000 0.750 167 E HN 0.416 nan 8.360 nan 0.000 0.477 168 K N 0.963 121.330 120.400 -0.055 0.000 2.515 168 K HA 0.086 4.407 4.320 0.002 0.000 0.196 168 K C 1.886 178.574 176.600 0.148 0.000 1.038 168 K CA 0.745 57.023 56.287 -0.016 0.000 0.967 168 K CB -0.343 32.037 32.500 -0.201 0.000 0.780 168 K HN 0.182 nan 8.250 nan 0.000 0.483 169 A N 1.381 124.230 122.820 0.048 0.000 1.978 169 A HA -0.182 4.139 4.320 0.002 0.000 0.220 169 A C 2.107 179.717 177.584 0.044 0.000 1.170 169 A CA 1.205 53.256 52.037 0.024 0.000 0.636 169 A CB -0.352 18.557 19.000 -0.152 0.000 0.810 169 A HN 0.274 nan 8.150 nan 0.000 0.448 170 R N -0.637 119.887 120.500 0.041 0.000 2.241 170 R HA -0.087 4.254 4.340 0.002 0.000 0.224 170 R C 1.125 177.481 176.300 0.094 0.000 1.101 170 R CA 1.392 57.526 56.100 0.056 0.000 0.995 170 R CB -0.098 30.227 30.300 0.042 0.000 0.870 170 R HN 0.655 nan 8.270 nan 0.000 0.463 171 E N -0.503 119.799 120.200 0.169 0.000 2.498 171 E HA 0.175 4.526 4.350 0.002 0.000 0.203 171 E C -0.356 176.355 176.600 0.185 0.000 1.013 171 E CA -0.306 56.226 56.400 0.221 0.000 0.927 171 E CB 1.011 30.907 29.700 0.326 0.000 1.012 171 E HN 0.214 nan 8.360 nan 0.000 0.482 172 A N 0.840 123.744 122.820 0.141 0.000 2.322 172 A HA 0.367 4.689 4.320 0.002 0.000 0.269 172 A C 0.832 178.388 177.584 -0.046 0.000 1.094 172 A CA -0.359 51.643 52.037 -0.060 0.000 0.807 172 A CB 0.600 19.599 19.000 -0.002 0.000 1.047 172 A HN 0.008 nan 8.150 nan 0.000 0.487 173 R N -0.455 119.988 120.500 -0.094 0.000 2.373 173 R HA 0.215 4.556 4.340 0.002 0.000 0.221 173 R C -0.957 175.332 176.300 -0.019 0.000 0.893 173 R CA 0.127 56.201 56.100 -0.043 0.000 1.049 173 R CB -0.005 30.262 30.300 -0.056 0.000 1.119 173 R HN 0.531 nan 8.270 nan 0.000 0.535 174 L N 1.007 122.215 121.223 -0.025 0.000 2.439 174 L HA 0.495 4.836 4.340 0.002 0.000 0.270 174 L C -1.544 175.363 176.870 0.063 0.000 0.972 174 L CA -0.511 54.348 54.840 0.031 0.000 0.836 174 L CB 1.606 43.683 42.059 0.030 0.000 1.255 174 L HN -0.129 nan 8.230 nan 0.000 0.404 175 L N 5.778 127.079 121.223 0.131 0.000 2.341 175 L HA 0.761 5.102 4.340 0.002 0.000 0.278 175 L C -1.003 176.046 176.870 0.298 0.000 1.005 175 L CA -0.938 54.017 54.840 0.192 0.000 0.818 175 L CB 2.149 44.332 42.059 0.206 0.000 1.259 175 L HN 0.332 nan 8.230 nan 0.000 0.418 176 V N 1.931 121.979 119.914 0.223 0.000 2.483 176 V HA 0.267 4.388 4.120 0.002 0.000 0.297 176 V C -0.347 175.742 176.094 -0.008 0.000 1.027 176 V CA -0.762 61.645 62.300 0.179 0.000 0.855 176 V CB 1.891 33.782 31.823 0.113 0.000 0.995 176 V HN 0.707 nan 8.190 nan 0.000 0.424 177 N N 3.834 122.402 118.700 -0.220 0.000 2.415 177 N HA 0.447 5.189 4.740 0.002 0.000 0.246 177 N C 0.369 175.761 175.510 -0.196 0.000 1.078 177 N CA 0.164 52.937 53.050 -0.461 0.000 0.942 177 N CB 1.597 39.481 38.487 -1.005 0.000 1.140 177 N HN 0.810 nan 8.380 nan 0.000 0.501 178 A N 2.566 125.317 122.820 -0.115 0.000 2.535 178 A HA 0.192 4.513 4.320 0.002 0.000 0.273 178 A C 0.683 178.234 177.584 -0.055 0.000 1.267 178 A CA -0.195 51.799 52.037 -0.072 0.000 0.940 178 A CB -0.573 18.387 19.000 -0.068 0.000 1.101 178 A HN 0.668 nan 8.150 nan 0.000 0.521 179 T N -2.697 111.820 114.554 -0.063 0.000 2.936 179 T HA 0.418 4.769 4.350 0.002 0.000 0.282 179 T C 0.788 175.459 174.700 -0.048 0.000 1.003 179 T CA -0.422 61.659 62.100 -0.031 0.000 1.005 179 T CB 1.009 69.891 68.868 0.024 0.000 1.097 179 T HN 0.414 nan 8.240 nan 0.000 0.532 180 R N 0.216 120.697 120.500 -0.032 0.000 2.334 180 R HA 0.330 4.672 4.340 0.002 0.000 0.220 180 R C -0.126 176.158 176.300 -0.027 0.000 0.917 180 R CA -0.445 55.632 56.100 -0.039 0.000 1.073 180 R CB -0.567 29.714 30.300 -0.032 0.000 1.056 180 R HN 0.377 nan 8.270 nan 0.000 0.506 181 V N 1.875 121.781 119.914 -0.013 0.000 2.529 181 V HA 0.247 4.368 4.120 0.002 0.000 0.292 181 V C 1.401 177.494 176.094 -0.000 0.000 1.028 181 V CA 1.254 63.559 62.300 0.008 0.000 1.074 181 V CB 0.837 32.681 31.823 0.036 0.000 0.958 181 V HN 0.744 nan 8.190 nan 0.000 0.481 182 G N 4.006 112.816 108.800 0.017 0.000 2.213 182 G HA2 -0.203 3.759 3.960 0.002 0.000 0.236 182 G HA3 -0.203 3.759 3.960 0.002 0.000 0.236 182 G C -0.058 174.842 174.900 -0.001 0.000 0.991 182 G CA 0.002 45.118 45.100 0.027 0.000 0.629 182 G HN 0.791 nan 8.290 nan 0.000 0.517 183 L N 1.962 123.169 121.223 -0.027 0.000 2.597 183 L HA 0.482 4.823 4.340 0.002 0.000 0.271 183 L C 1.206 178.055 176.870 -0.035 0.000 1.157 183 L CA 1.443 56.249 54.840 -0.057 0.000 0.928 183 L CB -0.707 41.310 42.059 -0.070 0.000 1.216 183 L HN 0.451 nan 8.230 nan 0.000 0.481 184 E N 1.964 122.142 120.200 -0.036 0.000 2.539 184 E HA -0.281 4.071 4.350 0.002 0.000 0.253 184 E C -0.463 176.138 176.600 0.000 0.000 1.145 184 E CA 1.059 57.448 56.400 -0.019 0.000 0.738 184 E CB -0.684 29.000 29.700 -0.026 0.000 1.308 184 E HN 0.693 nan 8.360 nan 0.000 0.409 185 D N -1.235 119.171 120.400 0.011 0.000 2.364 185 D HA 0.196 4.837 4.640 0.002 0.000 0.251 185 D C -2.181 174.143 176.300 0.040 0.000 1.282 185 D CA -2.063 51.950 54.000 0.023 0.000 0.927 185 D CB 1.106 41.919 40.800 0.023 0.000 1.267 185 D HN -0.196 nan 8.370 nan 0.000 0.531 186 P HA -0.089 nan 4.420 nan 0.000 0.225 186 P C 1.183 178.519 177.300 0.059 0.000 1.148 186 P CA 0.815 63.950 63.100 0.059 0.000 0.779 186 P CB 0.306 32.038 31.700 0.054 0.000 0.780 187 S N -2.147 113.583 115.700 0.049 0.000 2.558 187 S HA 0.307 4.779 4.470 0.002 0.000 0.217 187 S C 0.898 175.533 174.600 0.058 0.000 0.975 187 S CA -0.139 58.090 58.200 0.048 0.000 0.912 187 S CB -0.345 62.877 63.200 0.037 0.000 0.776 187 S HN 0.041 nan 8.310 nan 0.000 0.526 188 A N 0.871 123.730 122.820 0.065 0.000 2.350 188 A HA 0.804 5.125 4.320 0.002 0.000 0.324 188 A C -0.243 177.404 177.584 0.106 0.000 1.118 188 A CA -0.608 51.474 52.037 0.075 0.000 0.783 188 A CB 1.775 20.810 19.000 0.059 0.000 1.236 188 A HN 0.402 nan 8.150 nan 0.000 0.457 189 S N 1.777 117.553 115.700 0.126 0.000 2.540 189 S HA 0.693 5.164 4.470 0.002 0.000 0.275 189 S C -2.314 172.370 174.600 0.141 0.000 1.123 189 S CA -0.969 57.345 58.200 0.190 0.000 0.907 189 S CB 1.856 65.229 63.200 0.289 0.000 1.081 189 S HN 0.495 nan 8.310 nan 0.000 0.476 190 P HA 0.178 nan 4.420 nan 0.000 0.236 190 P C -0.125 177.115 177.300 -0.100 0.000 1.177 190 P CA 0.191 63.300 63.100 0.015 0.000 0.773 190 P CB 0.064 31.749 31.700 -0.024 0.000 0.878 191 L N 0.825 122.069 121.223 0.035 0.000 2.381 191 L HA 0.602 4.943 4.340 0.002 0.000 0.274 191 L C -2.884 174.050 176.870 0.107 0.000 0.988 191 L CA -2.776 52.012 54.840 -0.086 0.000 0.824 191 L CB 1.961 43.846 42.059 -0.291 0.000 1.263 191 L HN -0.331 nan 8.230 nan 0.000 0.410 192 P HA 0.145 nan 4.420 nan 0.000 0.268 192 P C 0.145 177.593 177.300 0.246 0.000 1.204 192 P CA 0.168 63.335 63.100 0.111 0.000 0.768 192 P CB 0.991 32.713 31.700 0.036 0.000 0.842 193 A N 4.373 127.339 122.820 0.243 0.000 1.927 193 A HA -0.274 4.047 4.320 0.002 0.000 0.220 193 A C 1.813 179.545 177.584 0.247 0.000 1.185 193 A CA 2.205 54.380 52.037 0.230 0.000 0.639 193 A CB -1.209 17.812 19.000 0.035 0.000 0.820 193 A HN 0.740 nan 8.150 nan 0.000 0.451 194 E N -0.174 120.110 120.200 0.140 0.000 2.409 194 E HA -0.042 4.309 4.350 0.002 0.000 0.198 194 E C 1.404 178.065 176.600 0.101 0.000 1.024 194 E CA 0.871 57.330 56.400 0.098 0.000 0.861 194 E CB -0.344 29.387 29.700 0.052 0.000 0.788 194 E HN 0.633 nan 8.360 nan 0.000 0.521 195 L N 0.189 121.476 121.223 0.106 0.000 2.592 195 L HA 0.225 4.566 4.340 0.002 0.000 0.227 195 L C 0.167 177.033 176.870 -0.007 0.000 1.127 195 L CA -0.460 54.386 54.840 0.009 0.000 0.884 195 L CB -0.033 41.971 42.059 -0.091 0.000 1.065 195 L HN 0.034 nan 8.230 nan 0.000 0.457 196 F N 2.086 122.019 119.950 -0.029 0.000 2.471 196 F HA 0.182 4.711 4.527 0.003 0.000 0.353 196 F C -1.374 174.413 175.800 -0.021 0.000 1.113 196 F CA -1.936 56.042 58.000 -0.037 0.000 1.262 196 F CB 0.019 38.974 39.000 -0.075 0.000 1.146 196 F HN -0.135 nan 8.300 nan 0.000 0.578 197 P HA 0.116 nan 4.420 nan 0.000 0.276 197 P C -0.496 176.861 177.300 0.095 0.000 1.261 197 P CA -0.249 62.908 63.100 0.096 0.000 0.800 197 P CB 0.930 32.670 31.700 0.068 0.000 1.066 198 E N -0.951 119.284 120.200 0.058 0.000 2.474 198 E HA 0.060 4.411 4.350 0.002 0.000 0.195 198 E C -0.167 176.449 176.600 0.026 0.000 1.039 198 E CA 0.232 56.655 56.400 0.037 0.000 0.881 198 E CB 0.400 30.115 29.700 0.025 0.000 0.970 198 E HN 0.506 nan 8.360 nan 0.000 0.486 199 E N -0.854 119.365 120.200 0.031 0.000 2.356 199 E HA 0.609 4.960 4.350 0.002 0.000 0.275 199 E C -0.090 176.525 176.600 0.024 0.000 0.904 199 E CA -0.644 55.769 56.400 0.021 0.000 0.757 199 E CB 2.336 32.045 29.700 0.015 0.000 1.232 199 E HN 0.124 nan 8.360 nan 0.000 0.442 200 G N 0.733 109.544 108.800 0.019 0.000 2.265 200 G HA2 0.380 4.342 3.960 0.002 0.000 0.246 200 G HA3 0.380 4.342 3.960 0.002 0.000 0.246 200 G C -1.550 173.367 174.900 0.028 0.000 1.299 200 G CA -0.314 44.797 45.100 0.019 0.000 1.117 200 G HN 0.891 nan 8.290 nan 0.000 0.485 201 A N -1.199 121.645 122.820 0.040 0.000 2.556 201 A HA 1.106 5.428 4.320 0.002 0.000 0.294 201 A C -0.219 177.421 177.584 0.092 0.000 1.091 201 A CA 0.536 52.606 52.037 0.055 0.000 0.704 201 A CB 1.364 20.387 19.000 0.039 0.000 1.300 201 A HN 2.591 nan 8.150 nan 0.000 0.406 202 A N 0.435 123.323 122.820 0.112 0.000 2.393 202 A HA 0.753 5.074 4.320 0.002 0.000 0.306 202 A C -1.240 176.488 177.584 0.240 0.000 1.050 202 A CA -0.491 51.657 52.037 0.185 0.000 0.724 202 A CB 1.499 20.544 19.000 0.075 0.000 1.248 202 A HN 1.517 nan 8.150 nan 0.000 0.424 203 V N 1.945 122.071 119.914 0.353 0.000 2.709 203 V HA 0.491 4.612 4.120 0.002 0.000 0.308 203 V C -1.196 175.119 176.094 0.369 0.000 1.062 203 V CA -0.627 61.856 62.300 0.306 0.000 0.901 203 V CB 2.067 34.060 31.823 0.285 0.000 1.003 203 V HN 0.927 nan 8.190 nan 0.000 0.425 204 D N 2.819 123.384 120.400 0.275 0.000 2.391 204 D HA 0.445 5.086 4.640 0.002 0.000 0.245 204 D C 0.734 177.107 176.300 0.120 0.000 1.069 204 D CA -0.400 53.702 54.000 0.170 0.000 0.831 204 D CB 2.139 43.071 40.800 0.219 0.000 1.204 204 D HN 0.388 nan 8.370 nan 0.000 0.503 205 L N 2.137 123.408 121.223 0.080 0.000 2.291 205 L HA 0.054 4.396 4.340 0.002 0.000 0.214 205 L C 0.816 177.747 176.870 0.102 0.000 1.120 205 L CA 0.464 55.376 54.840 0.119 0.000 0.799 205 L CB 0.007 42.112 42.059 0.076 0.000 0.925 205 L HN 0.194 nan 8.230 nan 0.000 0.446 206 V N 0.641 120.555 119.914 0.000 0.000 2.521 206 V HA -0.113 4.009 4.120 0.002 0.000 0.286 206 V C 0.490 176.555 176.094 -0.050 0.000 1.034 206 V CA 0.083 62.319 62.300 -0.106 0.000 1.045 206 V CB 0.444 32.207 31.823 -0.099 0.000 0.974 206 V HN 0.314 nan 8.190 nan 0.000 0.480 207 Y N 2.617 122.901 120.300 -0.027 0.000 2.588 207 Y HA 0.567 5.118 4.550 0.002 0.000 0.247 207 Y C 0.653 176.526 175.900 -0.045 0.000 1.157 207 Y CA -0.969 57.095 58.100 -0.059 0.000 1.215 207 Y CB 0.136 38.562 38.460 -0.056 0.000 1.245 207 Y HN 0.384 nan 8.280 nan 0.000 0.534 208 R N 3.223 123.622 120.500 -0.168 0.000 2.407 208 R HA 0.356 4.697 4.340 0.002 0.000 0.298 208 R C -2.959 173.305 176.300 -0.059 0.000 1.166 208 R CA -1.921 54.131 56.100 -0.081 0.000 1.006 208 R CB 1.541 31.764 30.300 -0.129 0.000 1.145 208 R HN 0.067 nan 8.270 nan 0.000 0.538 209 P HA -0.012 nan 4.420 nan 0.000 0.274 209 P C 0.367 177.675 177.300 0.015 0.000 1.256 209 P CA -0.482 62.636 63.100 0.029 0.000 0.795 209 P CB 1.046 32.784 31.700 0.063 0.000 1.038 210 L N 0.791 122.020 121.223 0.010 0.000 2.005 210 L HA 0.041 4.383 4.340 0.002 0.000 0.207 210 L C 0.769 177.405 176.870 -0.390 0.000 1.072 210 L CA 1.539 56.288 54.840 -0.152 0.000 0.744 210 L CB -1.043 40.936 42.059 -0.134 0.000 0.895 210 L HN 0.356 nan 8.230 nan 0.000 0.433 211 W N 1.132 122.474 121.300 0.071 0.000 2.175 211 W HA 0.364 5.026 4.660 0.003 0.000 0.350 211 W C 0.665 177.225 176.519 0.069 0.000 0.877 211 W CA -0.534 56.850 57.345 0.065 0.000 1.544 211 W CB -0.330 29.152 29.460 0.037 0.000 1.585 211 W HN 0.075 nan 8.180 nan 0.000 0.347 212 T N -1.990 112.664 114.554 0.167 0.000 2.748 212 T HA 0.053 4.405 4.350 0.002 0.000 0.304 212 T C 1.489 176.316 174.700 0.212 0.000 1.041 212 T CA -0.365 61.837 62.100 0.170 0.000 1.033 212 T CB 1.242 70.207 68.868 0.162 0.000 0.995 212 T HN 0.534 nan 8.240 nan 0.000 0.536 213 R N -0.142 120.468 120.500 0.183 0.000 2.096 213 R HA -0.095 4.246 4.340 0.002 0.000 0.235 213 R C 2.138 178.557 176.300 0.198 0.000 1.127 213 R CA 1.418 57.613 56.100 0.159 0.000 0.968 213 R CB -0.563 29.820 30.300 0.138 0.000 0.861 213 R HN 0.743 nan 8.270 nan 0.000 0.440 214 F N 1.143 121.169 119.950 0.125 0.000 2.069 214 F HA -0.190 4.339 4.527 0.002 0.000 0.298 214 F C 1.751 177.655 175.800 0.173 0.000 1.113 214 F CA 1.646 59.771 58.000 0.209 0.000 1.214 214 F CB -0.258 38.861 39.000 0.200 0.000 0.978 214 F HN -0.008 nan 8.300 nan 0.000 0.474 215 L N -0.241 121.124 121.223 0.237 0.000 2.141 215 L HA -0.146 4.195 4.340 0.002 0.000 0.209 215 L C 2.605 179.536 176.870 0.101 0.000 1.094 215 L CA 1.116 56.041 54.840 0.142 0.000 0.763 215 L CB -0.562 41.659 42.059 0.270 0.000 0.908 215 L HN 0.085 nan 8.230 nan 0.000 0.437 216 R N 0.018 120.585 120.500 0.113 0.000 2.075 216 R HA -0.142 4.199 4.340 0.002 0.000 0.232 216 R C 2.140 178.346 176.300 -0.157 0.000 1.126 216 R CA 1.239 57.354 56.100 0.024 0.000 0.963 216 R CB -0.179 30.150 30.300 0.048 0.000 0.858 216 R HN 0.429 nan 8.270 nan 0.000 0.435 217 E N 0.533 120.558 120.200 -0.292 0.000 2.077 217 E HA -0.166 4.185 4.350 0.002 0.000 0.193 217 E C 2.059 178.158 176.600 -0.835 0.000 0.989 217 E CA 1.148 57.184 56.400 -0.607 0.000 0.800 217 E CB -0.093 29.085 29.700 -0.869 0.000 0.746 217 E HN 0.349 nan 8.360 nan 0.000 0.452 218 A N 1.741 124.084 122.820 -0.795 0.000 1.877 218 A HA -0.241 4.080 4.320 0.002 0.000 0.216 218 A C 2.078 179.522 177.584 -0.233 0.000 1.186 218 A CA 1.732 53.476 52.037 -0.488 0.000 0.620 218 A CB -0.403 18.441 19.000 -0.259 0.000 0.822 218 A HN 0.070 nan 8.150 nan 0.000 0.443 219 K N -0.355 119.957 120.400 -0.147 0.000 2.057 219 K HA -0.085 4.236 4.320 0.002 0.000 0.207 219 K C 2.066 178.596 176.600 -0.117 0.000 1.049 219 K CA 1.218 57.457 56.287 -0.080 0.000 0.931 219 K CB -0.322 32.154 32.500 -0.041 0.000 0.714 219 K HN 0.371 nan 8.250 nan 0.000 0.440 220 A N 1.100 123.823 122.820 -0.162 0.000 2.019 220 A HA -0.113 4.209 4.320 0.002 0.000 0.219 220 A C 1.642 179.146 177.584 -0.133 0.000 1.164 220 A CA 1.279 53.228 52.037 -0.146 0.000 0.644 220 A CB -0.181 18.721 19.000 -0.163 0.000 0.805 220 A HN 0.159 nan 8.150 nan 0.000 0.449 221 K N -1.331 118.971 120.400 -0.163 0.000 2.444 221 K HA 0.134 4.456 4.320 0.002 0.000 0.193 221 K C 1.098 177.663 176.600 -0.059 0.000 1.024 221 K CA 0.744 56.967 56.287 -0.107 0.000 1.077 221 K CB 0.005 32.437 32.500 -0.114 0.000 0.833 221 K HN 0.752 nan 8.250 nan 0.000 0.517 222 G N 1.385 110.149 108.800 -0.061 0.000 2.157 222 G HA2 -0.227 3.735 3.960 0.002 0.000 0.239 222 G HA3 -0.227 3.735 3.960 0.002 0.000 0.239 222 G C 0.099 174.989 174.900 -0.018 0.000 0.982 222 G CA -0.166 44.913 45.100 -0.035 0.000 0.650 222 G HN 0.184 nan 8.290 nan 0.000 0.527 223 L N 0.204 121.417 121.223 -0.016 0.000 2.418 223 L HA 0.430 4.771 4.340 0.002 0.000 0.265 223 L C 1.022 177.904 176.870 0.019 0.000 1.143 223 L CA -0.620 54.226 54.840 0.010 0.000 0.809 223 L CB 0.904 42.980 42.059 0.028 0.000 1.124 223 L HN 0.171 nan 8.230 nan 0.000 0.456 224 K N 2.009 122.426 120.400 0.030 0.000 2.322 224 K HA 0.409 4.731 4.320 0.002 0.000 0.283 224 K C -0.771 175.869 176.600 0.068 0.000 1.042 224 K CA -0.493 55.819 56.287 0.042 0.000 0.958 224 K CB 0.952 33.469 32.500 0.029 0.000 0.984 224 K HN 0.459 nan 8.250 nan 0.000 0.473 225 V N 0.842 120.819 119.914 0.106 0.000 2.864 225 V HA 0.550 4.672 4.120 0.002 0.000 0.314 225 V C -1.095 175.080 176.094 0.135 0.000 1.073 225 V CA -0.938 61.449 62.300 0.143 0.000 0.956 225 V CB 1.635 33.596 31.823 0.229 0.000 1.023 225 V HN 0.918 nan 8.190 nan 0.000 0.435 226 Q N 1.481 121.335 119.800 0.090 0.000 2.305 226 Q HA 0.561 4.903 4.340 0.002 0.000 0.271 226 Q C -0.245 175.737 176.000 -0.030 0.000 1.046 226 Q CA -0.399 55.422 55.803 0.029 0.000 0.798 226 Q CB 2.473 31.220 28.738 0.016 0.000 1.286 226 Q HN 1.166 nan 8.270 nan 0.000 0.435 227 T N -0.405 114.059 114.554 -0.151 0.000 2.732 227 T HA 0.357 4.709 4.350 0.002 0.000 0.287 227 T C 1.100 175.776 174.700 -0.040 0.000 0.993 227 T CA 0.080 62.050 62.100 -0.216 0.000 0.966 227 T CB 0.765 69.391 68.868 -0.404 0.000 1.047 227 T HN 0.723 nan 8.240 nan 0.000 0.527 228 G N -0.674 108.143 108.800 0.027 0.000 2.744 228 G HA2 0.100 4.062 3.960 0.002 0.000 0.211 228 G HA3 0.100 4.062 3.960 0.002 0.000 0.211 228 G C 1.348 176.269 174.900 0.035 0.000 1.143 228 G CA -0.051 45.135 45.100 0.143 0.000 0.788 228 G HN 0.663 nan 8.290 nan 0.000 0.534 229 L N 0.421 121.595 121.223 -0.082 0.000 2.056 229 L HA -0.020 4.321 4.340 0.002 0.000 0.207 229 L C 0.025 176.845 176.870 -0.082 0.000 1.078 229 L CA 0.991 55.723 54.840 -0.179 0.000 0.749 229 L CB -1.172 40.777 42.059 -0.184 0.000 0.901 229 L HN 0.113 nan 8.230 nan 0.000 0.433 230 P HA -0.227 nan 4.420 nan 0.000 0.215 230 P C 1.886 179.299 177.300 0.189 0.000 1.153 230 P CA 1.594 64.752 63.100 0.097 0.000 0.853 230 P CB -0.011 31.744 31.700 0.091 0.000 0.788 231 M N -1.199 118.480 119.600 0.132 0.000 2.117 231 M HA -0.148 4.333 4.480 0.002 0.000 0.262 231 M C 1.893 178.290 176.300 0.160 0.000 1.065 231 M CA 1.692 57.102 55.300 0.183 0.000 1.114 231 M CB -0.689 32.046 32.600 0.226 0.000 1.361 231 M HN -0.129 nan 8.290 nan 0.000 0.408 232 L N 0.978 122.240 121.223 0.065 0.000 2.042 232 L HA -0.107 4.235 4.340 0.002 0.000 0.210 232 L C 2.431 179.284 176.870 -0.029 0.000 1.076 232 L CA 2.332 57.170 54.840 -0.003 0.000 0.749 232 L CB -1.011 40.927 42.059 -0.201 0.000 0.893 232 L HN 0.342 nan 8.230 nan 0.000 0.432 233 A N -1.415 121.365 122.820 -0.066 0.000 1.873 233 A HA -0.215 4.106 4.320 0.002 0.000 0.215 233 A C 2.068 179.565 177.584 -0.145 0.000 1.186 233 A CA 1.678 53.620 52.037 -0.158 0.000 0.616 233 A CB -1.336 17.531 19.000 -0.220 0.000 0.823 233 A HN 0.650 nan 8.150 nan 0.000 0.442 234 W N 0.545 121.803 121.300 -0.069 0.000 2.388 234 W HA -0.168 4.494 4.660 0.003 0.000 0.294 234 W C 2.750 179.251 176.519 -0.031 0.000 1.212 234 W CA 1.661 58.977 57.345 -0.047 0.000 1.271 234 W CB -0.176 29.266 29.460 -0.031 0.000 1.126 234 W HN 0.645 nan 8.180 nan 0.000 0.535 235 Q N -0.477 119.452 119.800 0.216 0.000 2.167 235 Q HA -0.016 4.325 4.340 0.002 0.000 0.202 235 Q C 2.163 178.199 176.000 0.060 0.000 0.970 235 Q CA 2.094 57.982 55.803 0.142 0.000 0.855 235 Q CB -1.474 27.350 28.738 0.144 0.000 0.911 235 Q HN 0.156 nan 8.270 nan 0.000 0.438 236 G N 0.643 109.452 108.800 0.016 0.000 2.404 236 G HA2 -0.104 3.858 3.960 0.002 0.000 0.215 236 G HA3 -0.104 3.858 3.960 0.002 0.000 0.215 236 G C 1.596 176.435 174.900 -0.101 0.000 1.174 236 G CA 0.926 46.009 45.100 -0.029 0.000 0.780 236 G HN 0.570 nan 8.290 nan 0.000 0.537 237 A N 0.684 123.402 122.820 -0.170 0.000 1.877 237 A HA 0.064 4.386 4.320 0.002 0.000 0.216 237 A C 2.438 179.985 177.584 -0.062 0.000 1.186 237 A CA 1.326 53.256 52.037 -0.179 0.000 0.620 237 A CB -0.473 18.317 19.000 -0.351 0.000 0.822 237 A HN 0.346 nan 8.150 nan 0.000 0.443 238 L N -0.911 120.303 121.223 -0.015 0.000 2.083 238 L HA -0.191 4.150 4.340 0.002 0.000 0.209 238 L C 3.066 179.834 176.870 -0.170 0.000 1.083 238 L CA 0.967 55.801 54.840 -0.010 0.000 0.752 238 L CB -0.544 41.562 42.059 0.077 0.000 0.899 238 L HN 0.461 nan 8.230 nan 0.000 0.433 239 A N -0.282 122.377 122.820 -0.268 0.000 1.898 239 A HA -0.241 4.081 4.320 0.002 0.000 0.216 239 A C 2.154 179.133 177.584 -1.009 0.000 1.181 239 A CA 1.214 52.827 52.037 -0.707 0.000 0.620 239 A CB -0.782 17.778 19.000 -0.733 0.000 0.819 239 A HN 0.355 nan 8.150 nan 0.000 0.442 240 F N 0.504 120.102 119.950 -0.588 0.000 2.161 240 F HA -0.172 4.356 4.527 0.002 0.000 0.300 240 F C 2.443 178.159 175.800 -0.141 0.000 1.089 240 F CA 2.017 59.871 58.000 -0.242 0.000 1.282 240 F CB -0.063 38.925 39.000 -0.020 0.000 1.010 240 F HN 0.201 nan 8.300 nan 0.000 0.485 241 R N 0.420 120.923 120.500 0.006 0.000 2.092 241 R HA -0.122 4.219 4.340 0.002 0.000 0.231 241 R C 2.228 178.457 176.300 -0.118 0.000 1.119 241 R CA 1.331 57.429 56.100 -0.002 0.000 0.970 241 R CB -0.493 29.812 30.300 0.009 0.000 0.864 241 R HN 0.384 nan 8.270 nan 0.000 0.440 242 L N -0.305 120.747 121.223 -0.286 0.000 2.079 242 L HA -0.214 4.127 4.340 0.002 0.000 0.210 242 L C 2.308 179.085 176.870 -0.155 0.000 1.081 242 L CA 1.221 55.849 54.840 -0.354 0.000 0.752 242 L CB -0.479 41.207 42.059 -0.622 0.000 0.896 242 L HN 0.352 nan 8.230 nan 0.000 0.433 243 W N -0.305 120.909 121.300 -0.142 0.000 2.453 243 W HA -0.050 4.612 4.660 0.003 0.000 0.289 243 W C 2.588 179.054 176.519 -0.088 0.000 1.215 243 W CA 1.595 58.881 57.345 -0.097 0.000 1.297 243 W CB -1.125 28.247 29.460 -0.146 0.000 1.113 243 W HN 0.314 nan 8.180 nan 0.000 0.551 244 T N -4.895 109.693 114.554 0.057 0.000 2.955 244 T HA 0.395 4.746 4.350 0.002 0.000 0.251 244 T C 1.636 176.368 174.700 0.053 0.000 1.002 244 T CA 0.940 63.062 62.100 0.036 0.000 0.970 244 T CB 0.538 69.383 68.868 -0.038 0.000 1.091 244 T HN 0.190 nan 8.240 nan 0.000 0.495 245 G N 1.405 110.231 108.800 0.043 0.000 2.175 245 G HA2 -0.155 3.806 3.960 0.002 0.000 0.244 245 G HA3 -0.155 3.806 3.960 0.002 0.000 0.244 245 G C -0.175 174.768 174.900 0.071 0.000 0.982 245 G CA 0.103 45.230 45.100 0.045 0.000 0.641 245 G HN 0.642 nan 8.290 nan 0.000 0.527 246 L N 0.320 121.617 121.223 0.123 0.000 2.329 246 L HA 0.756 5.097 4.340 0.002 0.000 0.279 246 L C -0.098 176.890 176.870 0.196 0.000 1.014 246 L CA -1.210 53.727 54.840 0.162 0.000 0.814 246 L CB 1.836 44.030 42.059 0.225 0.000 1.257 246 L HN 0.086 nan 8.230 nan 0.000 0.424 247 L N 6.342 127.621 121.223 0.094 0.000 2.264 247 L HA 0.541 4.882 4.340 0.002 0.000 0.287 247 L C -2.054 174.783 176.870 -0.056 0.000 1.039 247 L CA -1.398 53.463 54.840 0.034 0.000 0.829 247 L CB 0.642 42.709 42.059 0.012 0.000 1.211 247 L HN 0.323 nan 8.230 nan 0.000 0.427 248 P HA 0.104 nan 4.420 nan 0.000 0.274 248 P C -1.041 176.134 177.300 -0.207 0.000 1.246 248 P CA -0.433 62.511 63.100 -0.261 0.000 0.795 248 P CB 0.631 32.029 31.700 -0.504 0.000 1.006 249 D N 1.180 121.516 120.400 -0.108 0.000 2.363 249 D HA 0.063 4.705 4.640 0.002 0.000 0.263 249 D C -1.539 174.647 176.300 -0.191 0.000 1.258 249 D CA -1.538 52.411 54.000 -0.085 0.000 0.907 249 D CB 0.336 41.174 40.800 0.064 0.000 1.107 249 D HN 0.081 nan 8.370 nan 0.000 0.495 250 P HA -0.129 nan 4.420 nan 0.000 0.215 250 P C 1.142 178.179 177.300 -0.439 0.000 1.153 250 P CA 0.893 63.574 63.100 -0.698 0.000 0.853 250 P CB 0.242 31.023 31.700 -1.532 0.000 0.788 251 S N -0.494 115.030 115.700 -0.294 0.000 2.368 251 S HA -0.109 4.362 4.470 0.002 0.000 0.225 251 S C 2.239 176.666 174.600 -0.289 0.000 1.030 251 S CA 1.604 59.682 58.200 -0.202 0.000 0.999 251 S CB -1.578 61.555 63.200 -0.112 0.000 0.844 251 S HN 0.276 nan 8.310 nan 0.000 0.459 252 G N 1.398 110.004 108.800 -0.323 0.000 2.418 252 G HA2 -0.182 3.779 3.960 0.002 0.000 0.217 252 G HA3 -0.182 3.779 3.960 0.002 0.000 0.217 252 G C 1.393 175.600 174.900 -1.156 0.000 1.158 252 G CA 0.791 45.456 45.100 -0.725 0.000 0.771 252 G HN 0.402 nan 8.290 nan 0.000 0.545 253 M N -0.068 119.132 119.600 -0.667 0.000 2.175 253 M HA 0.013 4.495 4.480 0.002 0.000 0.264 253 M C 2.423 178.475 176.300 -0.413 0.000 1.063 253 M CA 1.273 56.278 55.300 -0.492 0.000 1.119 253 M CB -0.216 32.200 32.600 -0.305 0.000 1.377 253 M HN 0.329 nan 8.290 nan 0.000 0.415 254 E N 0.544 120.533 120.200 -0.353 0.000 2.077 254 E HA -0.263 4.088 4.350 0.002 0.000 0.193 254 E C 1.823 178.270 176.600 -0.255 0.000 0.989 254 E CA 1.415 57.659 56.400 -0.261 0.000 0.800 254 E CB 0.106 29.692 29.700 -0.191 0.000 0.746 254 E HN 0.314 nan 8.360 nan 0.000 0.452 255 E N 0.687 120.705 120.200 -0.304 0.000 2.085 255 E HA -0.170 4.182 4.350 0.002 0.000 0.194 255 E C 1.722 178.164 176.600 -0.265 0.000 0.994 255 E CA 1.635 57.877 56.400 -0.264 0.000 0.801 255 E CB -0.391 29.129 29.700 -0.300 0.000 0.743 255 E HN 0.320 nan 8.360 nan 0.000 0.453 256 A N 0.690 123.287 122.820 -0.373 0.000 1.902 256 A HA -0.045 4.277 4.320 0.002 0.000 0.217 256 A C 2.446 179.928 177.584 -0.169 0.000 1.181 256 A CA 2.174 54.050 52.037 -0.268 0.000 0.623 256 A CB -1.007 17.811 19.000 -0.303 0.000 0.818 256 A HN 0.393 nan 8.150 nan 0.000 0.443 257 A N -0.494 122.210 122.820 -0.192 0.000 1.930 257 A HA -0.143 4.178 4.320 0.002 0.000 0.217 257 A C 2.242 179.755 177.584 -0.117 0.000 1.175 257 A CA 1.605 53.549 52.037 -0.155 0.000 0.627 257 A CB -0.501 18.368 19.000 -0.217 0.000 0.815 257 A HN 0.543 nan 8.150 nan 0.000 0.443 258 R N -0.370 120.057 120.500 -0.122 0.000 2.083 258 R HA -0.158 4.183 4.340 0.002 0.000 0.237 258 R C 2.404 178.678 176.300 -0.044 0.000 1.137 258 R CA 1.817 57.872 56.100 -0.075 0.000 0.951 258 R CB -0.237 30.020 30.300 -0.072 0.000 0.851 258 R HN 0.533 nan 8.270 nan 0.000 0.434 259 R N -0.328 120.139 120.500 -0.056 0.000 2.081 259 R HA -0.060 4.282 4.340 0.002 0.000 0.235 259 R C 2.259 178.552 176.300 -0.011 0.000 1.131 259 R CA 1.314 57.395 56.100 -0.031 0.000 0.960 259 R CB -0.315 29.960 30.300 -0.041 0.000 0.856 259 R HN 0.249 nan 8.270 nan 0.000 0.436 260 A N 1.074 123.885 122.820 -0.015 0.000 2.125 260 A HA -0.039 4.282 4.320 0.002 0.000 0.219 260 A C 1.149 178.751 177.584 0.029 0.000 1.156 260 A CA 0.784 52.829 52.037 0.014 0.000 0.671 260 A CB -0.341 18.668 19.000 0.015 0.000 0.794 260 A HN 0.107 nan 8.150 nan 0.000 0.459 261 L N 0.000 121.234 121.223 0.018 0.000 2.949 261 L HA 0.000 4.341 4.340 0.002 0.000 0.249 261 L CA 0.000 54.859 54.840 0.032 0.000 0.813 261 L CB 0.000 42.081 42.059 0.036 0.000 0.961 261 L HN 0.000 nan 8.230 nan 0.000 0.502