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 1lg5_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLPTPPL DATA SEQUENCE LESVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.364 175.328 0.060 0.000 0.993 4 H CA 0.000 56.058 56.048 0.016 0.000 1.023 4 H CB 0.000 29.793 29.762 0.051 0.000 1.292 5 W N 2.224 123.336 121.300 -0.314 0.000 2.332 5 W HA 0.644 5.304 4.660 0.000 0.000 0.351 5 W C -0.407 176.016 176.519 -0.160 0.000 1.195 5 W CA -0.027 57.128 57.345 -0.316 0.000 1.334 5 W CB 0.651 29.656 29.460 -0.759 0.000 1.206 5 W HN 0.700 nan 8.180 nan 0.000 0.637 6 G N 0.389 109.275 108.800 0.143 0.000 2.588 6 G HA2 0.394 4.354 3.960 0.000 0.000 0.281 6 G HA3 0.394 4.354 3.960 0.000 0.000 0.281 6 G C -1.919 172.946 174.900 -0.057 0.000 1.223 6 G CA -0.682 44.332 45.100 -0.143 0.000 0.871 6 G HN 0.474 nan 8.290 nan 0.000 0.492 7 Y N 0.150 120.434 120.300 -0.026 0.000 2.675 7 Y HA 0.400 4.950 4.550 0.001 0.000 0.248 7 Y C 1.671 177.505 175.900 -0.109 0.000 1.161 7 Y CA 0.019 58.101 58.100 -0.029 0.000 1.203 7 Y CB 1.576 40.006 38.460 -0.051 0.000 1.262 7 Y HN 0.568 nan 8.280 nan 0.000 0.544 8 G N 0.930 109.729 108.800 -0.003 0.000 3.943 8 G HA2 0.206 4.166 3.960 0.000 0.000 0.275 8 G HA3 0.206 4.166 3.960 0.000 0.000 0.275 8 G C 0.937 175.778 174.900 -0.098 0.000 1.234 8 G CA 0.259 45.340 45.100 -0.031 0.000 1.522 8 G HN 0.324 nan 8.290 nan 0.000 0.636 9 K N -0.812 119.531 120.400 -0.094 0.000 6.035 9 K HA -0.386 3.934 4.320 0.000 0.000 0.451 9 K C 1.191 177.766 176.600 -0.043 0.000 0.399 9 K CA 2.465 58.659 56.287 -0.154 0.000 1.899 9 K CB -1.294 31.010 32.500 -0.327 0.000 0.814 9 K HN 0.599 nan 8.250 nan 0.000 0.694 10 H N -0.431 118.689 119.070 0.083 0.000 2.562 10 H HA 0.100 4.656 4.556 0.000 0.000 0.267 10 H C 1.079 176.266 175.328 -0.236 0.000 0.959 10 H CA 0.808 56.834 56.048 -0.036 0.000 1.204 10 H CB 0.155 29.882 29.762 -0.058 0.000 1.430 10 H HN 0.524 nan 8.280 nan 0.000 0.545 11 N N -0.172 118.580 118.700 0.088 0.000 2.240 11 N HA 0.095 4.835 4.740 0.000 0.000 0.240 11 N C 0.535 176.225 175.510 0.300 0.000 1.277 11 N CA 0.131 53.257 53.050 0.127 0.000 0.873 11 N CB 0.002 38.546 38.487 0.094 0.000 1.222 11 N HN 0.144 nan 8.380 nan 0.000 0.507 12 G N 1.183 110.115 108.800 0.219 0.000 2.588 12 G HA2 0.316 4.276 3.960 0.000 0.000 0.278 12 G HA3 0.316 4.276 3.960 0.000 0.000 0.278 12 G C -1.495 173.045 174.900 -0.599 0.000 1.307 12 G CA -1.152 43.925 45.100 -0.039 0.000 1.016 12 G HN -0.070 nan 8.290 nan 0.000 0.503 13 P HA -0.099 nan 4.420 nan 0.000 0.218 13 P C 1.378 178.125 177.300 -0.921 0.000 1.146 13 P CA 1.028 62.926 63.100 -2.004 0.000 0.813 13 P CB 0.308 31.227 31.700 -1.302 0.000 0.778 14 E N -1.897 117.981 120.200 -0.536 0.000 2.418 14 E HA -0.127 4.223 4.350 0.000 0.000 0.197 14 E C 1.274 177.736 176.600 -0.230 0.000 1.026 14 E CA 0.959 57.157 56.400 -0.336 0.000 0.862 14 E CB -0.675 28.818 29.700 -0.344 0.000 0.799 14 E HN 0.462 nan 8.360 nan 0.000 0.518 15 H N -2.605 116.416 119.070 -0.081 0.000 2.654 15 H HA 0.039 4.595 4.556 0.000 0.000 0.264 15 H C 0.807 176.195 175.328 0.100 0.000 0.954 15 H CA 0.122 56.181 56.048 0.019 0.000 1.199 15 H CB 0.183 29.983 29.762 0.063 0.000 1.446 15 H HN 0.151 nan 8.280 nan 0.000 0.516 16 W N 1.588 122.952 121.300 0.108 0.000 2.331 16 W HA -0.199 4.461 4.660 0.000 0.000 0.291 16 W C 2.383 178.972 176.519 0.118 0.000 1.214 16 W CA 1.600 59.006 57.345 0.101 0.000 1.228 16 W CB -1.183 28.277 29.460 -0.001 0.000 1.135 16 W HN 0.545 nan 8.180 nan 0.000 0.537 17 H N 0.148 119.396 119.070 0.297 0.000 2.457 17 H HA -0.074 4.482 4.556 0.000 0.000 0.297 17 H C 1.521 176.928 175.328 0.132 0.000 1.092 17 H CA 1.593 57.754 56.048 0.188 0.000 1.309 17 H CB -0.629 29.195 29.762 0.103 0.000 1.382 17 H HN 0.156 nan 8.280 nan 0.000 0.535 18 K N 0.245 120.363 120.400 -0.470 0.000 2.148 18 K HA -0.088 4.232 4.320 0.000 0.000 0.204 18 K C 1.466 177.981 176.600 -0.142 0.000 1.050 18 K CA 1.428 57.545 56.287 -0.283 0.000 0.942 18 K CB 0.242 32.584 32.500 -0.264 0.000 0.724 18 K HN 0.330 nan 8.250 nan 0.000 0.446 19 D N -0.868 119.441 120.400 -0.153 0.000 2.338 19 D HA 0.042 4.682 4.640 0.000 0.000 0.208 19 D C -0.317 175.553 176.300 -0.716 0.000 0.997 19 D CA 0.679 54.426 54.000 -0.421 0.000 0.880 19 D CB 0.493 40.992 40.800 -0.502 0.000 0.980 19 D HN 0.023 nan 8.370 nan 0.000 0.509 20 F N 0.330 120.289 119.950 0.015 0.000 2.691 20 F HA 0.296 4.824 4.527 0.000 0.000 0.371 20 F C -1.884 173.949 175.800 0.055 0.000 1.159 20 F CA -1.936 56.065 58.000 0.002 0.000 1.174 20 F CB 1.967 40.923 39.000 -0.073 0.000 1.419 20 F HN -0.250 nan 8.300 nan 0.000 0.514 21 P HA -0.152 nan 4.420 nan 0.000 0.225 21 P C 1.845 179.231 177.300 0.144 0.000 1.148 21 P CA 0.928 64.118 63.100 0.151 0.000 0.779 21 P CB 0.373 32.127 31.700 0.089 0.000 0.780 22 I N -0.474 120.181 120.570 0.142 0.000 3.083 22 I HA -0.110 4.060 4.170 0.000 0.000 0.273 22 I C 1.887 178.073 176.117 0.114 0.000 1.297 22 I CA 0.368 61.733 61.300 0.107 0.000 1.452 22 I CB -0.792 37.260 38.000 0.086 0.000 1.078 22 I HN -0.147 nan 8.210 nan 0.000 0.484 23 A N -0.007 122.911 122.820 0.163 0.000 2.024 23 A HA -0.186 4.134 4.320 0.000 0.000 0.220 23 A C 2.027 179.673 177.584 0.104 0.000 1.164 23 A CA 1.390 53.526 52.037 0.164 0.000 0.643 23 A CB -0.443 18.716 19.000 0.264 0.000 0.806 23 A HN 0.492 nan 8.150 nan 0.000 0.451 24 K N 0.231 120.682 120.400 0.085 0.000 2.570 24 K HA 0.233 4.554 4.320 0.000 0.000 0.210 24 K C 0.875 177.497 176.600 0.037 0.000 1.048 24 K CA 0.043 56.350 56.287 0.033 0.000 1.167 24 K CB 0.361 32.860 32.500 -0.002 0.000 0.892 24 K HN 0.394 nan 8.250 nan 0.000 0.480 25 G N 1.001 109.833 108.800 0.054 0.000 2.683 25 G HA2 -0.067 3.893 3.960 0.000 0.000 0.260 25 G HA3 -0.067 3.893 3.960 0.000 0.000 0.260 25 G C 0.550 175.479 174.900 0.048 0.000 1.238 25 G CA -0.362 44.769 45.100 0.052 0.000 0.934 25 G HN 0.141 nan 8.290 nan 0.000 0.534 26 E N -0.563 119.666 120.200 0.050 0.000 2.478 26 E HA -0.019 4.331 4.350 0.000 0.000 0.194 26 E C 1.189 177.833 176.600 0.072 0.000 1.045 26 E CA 0.350 56.780 56.400 0.051 0.000 0.868 26 E CB 0.252 29.980 29.700 0.046 0.000 0.885 26 E HN 0.656 nan 8.360 nan 0.000 0.505 27 R N 0.384 120.938 120.500 0.090 0.000 2.638 27 R HA 0.262 4.603 4.340 0.000 0.000 0.261 27 R C -0.176 176.219 176.300 0.159 0.000 1.515 27 R CA -0.418 55.763 56.100 0.135 0.000 1.623 27 R CB 0.348 30.734 30.300 0.144 0.000 1.347 27 R HN -0.240 nan 8.270 nan 0.000 0.705 28 Q N 0.825 120.702 119.800 0.130 0.000 2.260 28 Q HA 0.443 4.783 4.340 0.000 0.000 0.238 28 Q C -0.432 175.655 176.000 0.144 0.000 0.948 28 Q CA -0.262 55.618 55.803 0.127 0.000 0.895 28 Q CB 2.120 30.907 28.738 0.082 0.000 1.218 28 Q HN 0.397 nan 8.270 nan 0.000 0.470 29 S N 1.557 117.333 115.700 0.128 0.000 2.599 29 S HA 0.655 5.125 4.470 0.000 0.000 0.294 29 S C -2.393 172.166 174.600 -0.068 0.000 1.094 29 S CA -1.083 57.129 58.200 0.019 0.000 0.931 29 S CB 2.216 65.439 63.200 0.037 0.000 1.093 29 S HN 0.443 nan 8.310 nan 0.000 0.488 30 P HA 0.547 nan 4.420 nan 0.000 0.282 30 P C -0.986 176.093 177.300 -0.368 0.000 1.287 30 P CA -0.458 62.264 63.100 -0.630 0.000 0.792 30 P CB 0.691 31.832 31.700 -0.932 0.000 1.163 31 V N -4.199 115.473 119.914 -0.403 0.000 3.160 31 V HA 0.565 4.685 4.120 0.000 0.000 0.310 31 V C -0.847 175.144 176.094 -0.171 0.000 1.181 31 V CA -1.062 61.084 62.300 -0.257 0.000 1.047 31 V CB 1.471 33.069 31.823 -0.375 0.000 1.068 31 V HN 0.407 nan 8.190 nan 0.000 0.441 32 D N 0.836 121.142 120.400 -0.156 0.000 2.308 32 D HA 0.442 5.082 4.640 0.000 0.000 0.251 32 D C -0.376 175.806 176.300 -0.196 0.000 1.127 32 D CA -0.087 53.833 54.000 -0.134 0.000 0.876 32 D CB 0.912 41.644 40.800 -0.114 0.000 1.176 32 D HN 0.649 nan 8.370 nan 0.000 0.446 33 I N 3.207 123.635 120.570 -0.237 0.000 2.291 33 I HA 0.144 4.315 4.170 0.000 0.000 0.290 33 I C -0.136 175.765 176.117 -0.361 0.000 1.050 33 I CA -0.524 60.537 61.300 -0.398 0.000 1.245 33 I CB 1.042 38.621 38.000 -0.702 0.000 1.405 33 I HN 0.385 nan 8.210 nan 0.000 0.478 34 D N 4.293 124.535 120.400 -0.263 0.000 2.380 34 D HA 0.069 4.709 4.640 0.000 0.000 0.230 34 D C 1.518 177.693 176.300 -0.209 0.000 1.154 34 D CA -0.271 53.614 54.000 -0.191 0.000 0.859 34 D CB 1.034 41.784 40.800 -0.083 0.000 1.045 34 D HN 0.645 nan 8.370 nan 0.000 0.495 35 T N 0.994 115.378 114.554 -0.284 0.000 2.977 35 T HA -0.206 4.144 4.350 0.000 0.000 0.271 35 T C 1.404 176.020 174.700 -0.141 0.000 1.105 35 T CA 0.914 62.916 62.100 -0.163 0.000 1.116 35 T CB -0.247 68.561 68.868 -0.100 0.000 0.878 35 T HN 0.491 nan 8.240 nan 0.000 0.509 36 H N 0.407 119.491 119.070 0.024 0.000 2.502 36 H HA 0.123 4.679 4.556 0.000 0.000 0.283 36 H C 2.240 177.577 175.328 0.015 0.000 1.015 36 H CA 1.487 57.548 56.048 0.023 0.000 1.298 36 H CB -0.140 29.627 29.762 0.009 0.000 1.411 36 H HN 0.488 nan 8.280 nan 0.000 0.556 37 T N -0.521 114.079 114.554 0.076 0.000 3.010 37 T HA 0.364 4.714 4.350 0.000 0.000 0.257 37 T C 0.622 175.336 174.700 0.022 0.000 1.020 37 T CA 0.029 62.156 62.100 0.045 0.000 0.938 37 T CB -0.223 68.661 68.868 0.026 0.000 1.049 37 T HN 0.286 nan 8.240 nan 0.000 0.522 38 A N 3.052 125.881 122.820 0.015 0.000 2.437 38 A HA 0.493 4.814 4.320 0.000 0.000 0.303 38 A C 0.215 177.834 177.584 0.059 0.000 1.324 38 A CA -0.315 51.747 52.037 0.041 0.000 0.983 38 A CB -0.000 19.032 19.000 0.053 0.000 1.142 38 A HN 0.221 nan 8.150 nan 0.000 0.541 39 K N 1.772 122.195 120.400 0.038 0.000 2.174 39 K HA 0.116 4.436 4.320 0.000 0.000 0.275 39 K C -0.322 176.274 176.600 -0.006 0.000 1.015 39 K CA -0.271 56.032 56.287 0.028 0.000 0.933 39 K CB 0.992 33.506 32.500 0.023 0.000 1.025 39 K HN 0.711 nan 8.250 nan 0.000 0.463 40 Y N 1.774 121.998 120.300 -0.126 0.000 2.620 40 Y HA -0.065 4.485 4.550 0.000 0.000 0.330 40 Y C -0.109 175.724 175.900 -0.111 0.000 1.186 40 Y CA 0.160 58.152 58.100 -0.181 0.000 1.467 40 Y CB 0.588 38.952 38.460 -0.159 0.000 1.262 40 Y HN 0.472 nan 8.280 nan 0.000 0.550 41 D N 8.286 128.207 120.400 -0.797 0.000 2.471 41 D HA 0.317 4.957 4.640 0.000 0.000 0.245 41 D C -2.219 173.521 176.300 -0.934 0.000 1.116 41 D CA -2.681 50.921 54.000 -0.664 0.000 0.853 41 D CB 1.991 42.606 40.800 -0.307 0.000 1.123 41 D HN 0.306 nan 8.370 nan 0.000 0.540 42 P HA -0.093 nan 4.420 nan 0.000 0.221 42 P C 1.225 178.397 177.300 -0.214 0.000 1.150 42 P CA 0.807 63.614 63.100 -0.488 0.000 0.800 42 P CB 0.191 31.788 31.700 -0.172 0.000 0.787 43 S N -1.328 114.259 115.700 -0.187 0.000 2.428 43 S HA -0.040 4.430 4.470 0.000 0.000 0.230 43 S C 0.932 175.489 174.600 -0.071 0.000 1.014 43 S CA 0.175 58.318 58.200 -0.095 0.000 0.957 43 S CB -1.231 61.925 63.200 -0.074 0.000 0.784 43 S HN -0.056 nan 8.310 nan 0.000 0.499 44 L N 3.721 124.880 121.223 -0.107 0.000 2.534 44 L HA 0.219 4.559 4.340 0.000 0.000 0.271 44 L C 0.439 177.314 176.870 0.008 0.000 1.178 44 L CA 0.275 55.094 54.840 -0.036 0.000 0.907 44 L CB 0.024 42.029 42.059 -0.090 0.000 1.164 44 L HN 0.448 nan 8.230 nan 0.000 0.482 45 K N 5.376 125.810 120.400 0.056 0.000 2.109 45 K HA 0.674 4.994 4.320 0.000 0.000 0.243 45 K C -2.538 174.136 176.600 0.124 0.000 1.006 45 K CA -1.903 54.420 56.287 0.061 0.000 0.917 45 K CB 0.119 32.637 32.500 0.029 0.000 1.081 45 K HN 0.245 nan 8.250 nan 0.000 0.468 46 P HA 0.003 nan 4.420 nan 0.000 0.269 46 P C -0.557 176.773 177.300 0.050 0.000 1.209 46 P CA -0.164 63.001 63.100 0.108 0.000 0.776 46 P CB 0.410 32.138 31.700 0.045 0.000 0.876 47 L N 1.389 122.627 121.223 0.024 0.000 2.439 47 L HA 0.210 4.551 4.340 0.000 0.000 0.269 47 L C 0.846 177.640 176.870 -0.126 0.000 1.179 47 L CA 0.277 55.034 54.840 -0.139 0.000 0.828 47 L CB 0.635 42.551 42.059 -0.237 0.000 1.106 47 L HN 0.387 nan 8.230 nan 0.000 0.467 48 S N 2.750 118.352 115.700 -0.164 0.000 2.669 48 S HA 0.467 4.937 4.470 0.000 0.000 0.315 48 S C -0.746 173.719 174.600 -0.224 0.000 1.106 48 S CA -0.764 57.343 58.200 -0.154 0.000 1.107 48 S CB 0.903 64.036 63.200 -0.112 0.000 0.990 48 S HN 0.387 nan 8.310 nan 0.000 0.471 49 V N 3.329 123.077 119.914 -0.276 0.000 2.357 49 V HA 0.746 4.866 4.120 0.000 0.000 0.284 49 V C -0.281 175.586 176.094 -0.378 0.000 1.018 49 V CA -0.414 61.613 62.300 -0.456 0.000 0.841 49 V CB 1.252 32.671 31.823 -0.673 0.000 0.991 49 V HN 0.695 nan 8.190 nan 0.000 0.437 50 S N 5.296 120.838 115.700 -0.263 0.000 2.516 50 S HA 0.500 4.971 4.470 0.000 0.000 0.268 50 S C -0.121 174.557 174.600 0.130 0.000 1.251 50 S CA -0.371 57.785 58.200 -0.073 0.000 1.153 50 S CB 0.077 63.263 63.200 -0.023 0.000 1.009 50 S HN 0.865 nan 8.310 nan 0.000 0.479 51 Y N 0.460 120.743 120.300 -0.029 0.000 2.467 51 Y HA 0.022 4.572 4.550 0.000 0.000 0.250 51 Y C 1.857 177.753 175.900 -0.007 0.000 1.155 51 Y CA -0.607 57.478 58.100 -0.025 0.000 1.249 51 Y CB 0.401 38.840 38.460 -0.035 0.000 1.146 51 Y HN 0.474 nan 8.280 nan 0.000 0.524 52 D N 1.436 121.920 120.400 0.141 0.000 2.154 52 D HA -0.246 4.395 4.640 0.000 0.000 0.190 52 D C 1.002 177.346 176.300 0.073 0.000 1.003 52 D CA 1.833 55.880 54.000 0.078 0.000 0.849 52 D CB 0.110 40.938 40.800 0.047 0.000 0.942 52 D HN 0.357 nan 8.370 nan 0.000 0.446 53 Q N -0.394 119.453 119.800 0.077 0.000 2.225 53 Q HA 0.467 4.807 4.340 0.000 0.000 0.259 53 Q C -0.338 175.716 176.000 0.090 0.000 0.872 53 Q CA -0.437 55.408 55.803 0.070 0.000 1.042 53 Q CB 1.103 29.873 28.738 0.054 0.000 1.142 53 Q HN 0.216 nan 8.270 nan 0.000 0.463 54 A N 0.979 123.861 122.820 0.103 0.000 2.531 54 A HA 0.170 4.491 4.320 0.000 0.000 0.236 54 A C 0.167 177.889 177.584 0.231 0.000 1.062 54 A CA 0.521 52.645 52.037 0.145 0.000 0.760 54 A CB 0.303 19.348 19.000 0.076 0.000 0.995 54 A HN 0.169 nan 8.150 nan 0.000 0.501 55 T N 2.507 117.247 114.554 0.310 0.000 2.991 55 T HA 0.420 4.770 4.350 0.000 0.000 0.347 55 T C 0.158 174.945 174.700 0.145 0.000 1.122 55 T CA -0.050 62.169 62.100 0.199 0.000 1.062 55 T CB 0.412 69.353 68.868 0.122 0.000 1.043 55 T HN 0.932 nan 8.240 nan 0.000 0.491 56 S N 3.429 119.102 115.700 -0.045 0.000 2.564 56 S HA 0.421 4.891 4.470 0.000 0.000 0.278 56 S C 0.954 175.424 174.600 -0.216 0.000 1.333 56 S CA -0.755 57.161 58.200 -0.473 0.000 1.048 56 S CB 0.774 63.761 63.200 -0.354 0.000 0.900 56 S HN 0.580 nan 8.310 nan 0.000 0.505 57 L N 1.217 122.307 121.223 -0.221 0.000 2.435 57 L HA 0.377 4.718 4.340 0.000 0.000 0.195 57 L C 0.891 177.737 176.870 -0.040 0.000 1.072 57 L CA 0.030 54.817 54.840 -0.087 0.000 0.833 57 L CB -0.082 41.941 42.059 -0.059 0.000 1.081 57 L HN 0.867 nan 8.230 nan 0.000 0.485 58 R N -0.752 119.715 120.500 -0.055 0.000 2.741 58 R HA 0.572 4.913 4.340 0.000 0.000 0.274 58 R C -1.515 174.727 176.300 -0.098 0.000 1.029 58 R CA -0.642 55.455 56.100 -0.005 0.000 0.880 58 R CB 1.423 31.708 30.300 -0.025 0.000 1.264 58 R HN -0.033 nan 8.270 nan 0.000 0.465 59 I N 1.986 122.473 120.570 -0.140 0.000 2.608 59 I HA 0.667 4.837 4.170 0.000 0.000 0.295 59 I C -1.539 174.482 176.117 -0.160 0.000 1.049 59 I CA -1.401 59.734 61.300 -0.275 0.000 1.063 59 I CB 1.900 39.539 38.000 -0.602 0.000 1.248 59 I HN 0.683 nan 8.210 nan 0.000 0.424 60 L N 4.760 125.918 121.223 -0.107 0.000 2.506 60 L HA 0.562 4.903 4.340 0.000 0.000 0.257 60 L C -1.639 175.235 176.870 0.006 0.000 0.964 60 L CA -0.729 54.078 54.840 -0.055 0.000 0.836 60 L CB 1.129 43.158 42.059 -0.049 0.000 1.384 60 L HN 0.597 nan 8.230 nan 0.000 0.410 61 N N 2.073 120.776 118.700 0.006 0.000 2.420 61 N HA 0.184 4.924 4.740 0.000 0.000 0.249 61 N C 0.120 175.636 175.510 0.010 0.000 1.033 61 N CA -0.065 53.011 53.050 0.045 0.000 0.944 61 N CB 0.811 39.311 38.487 0.022 0.000 1.113 61 N HN 0.787 nan 8.380 nan 0.000 0.502 62 N N 3.026 121.735 118.700 0.014 0.000 2.268 62 N HA 0.157 4.897 4.740 0.000 0.000 0.204 62 N C 1.030 176.435 175.510 -0.176 0.000 1.124 62 N CA 0.305 53.333 53.050 -0.037 0.000 0.838 62 N CB 0.085 38.585 38.487 0.022 0.000 0.994 62 N HN 0.656 nan 8.380 nan 0.000 0.489 63 G N -0.154 108.558 108.800 -0.147 0.000 2.225 63 G HA2 -0.309 3.652 3.960 0.000 0.000 0.254 63 G HA3 -0.309 3.652 3.960 0.000 0.000 0.254 63 G C 0.664 175.376 174.900 -0.312 0.000 0.988 63 G CA 0.584 45.522 45.100 -0.270 0.000 0.625 63 G HN 0.555 nan 8.290 nan 0.000 0.527 64 H N -0.523 118.619 119.070 0.120 0.000 3.091 64 H HA 0.657 5.213 4.556 0.000 0.000 0.249 64 H C 1.309 176.754 175.328 0.195 0.000 0.985 64 H CA 1.341 57.514 56.048 0.208 0.000 1.177 64 H CB 0.849 30.699 29.762 0.146 0.000 1.456 64 H HN 1.112 nan 8.280 nan 0.000 0.467 65 A N 0.801 123.747 122.820 0.212 0.000 2.588 65 A HA 0.496 4.816 4.320 0.000 0.000 0.309 65 A C -1.788 175.936 177.584 0.232 0.000 1.173 65 A CA -0.730 51.402 52.037 0.159 0.000 0.631 65 A CB 0.272 19.256 19.000 -0.027 0.000 1.364 65 A HN 0.101 nan 8.150 nan 0.000 0.526 66 F N 0.092 120.144 119.950 0.170 0.000 2.495 66 F HA 0.751 5.279 4.527 0.001 0.000 0.327 66 F C -0.484 175.318 175.800 0.003 0.000 1.103 66 F CA -0.804 57.209 58.000 0.022 0.000 0.949 66 F CB 1.327 40.280 39.000 -0.078 0.000 1.142 66 F HN 0.473 nan 8.300 nan 0.000 0.457 67 N N 2.100 120.793 118.700 -0.012 0.000 2.372 67 N HA 0.523 5.263 4.740 0.000 0.000 0.291 67 N C -1.572 173.790 175.510 -0.246 0.000 1.024 67 N CA -0.973 51.998 53.050 -0.132 0.000 0.873 67 N CB 2.628 41.066 38.487 -0.082 0.000 1.206 67 N HN 0.422 nan 8.380 nan 0.000 0.486 68 V N 2.428 122.029 119.914 -0.523 0.000 2.364 68 V HA 0.158 4.278 4.120 0.000 0.000 0.272 68 V C 0.104 175.954 176.094 -0.407 0.000 1.036 68 V CA -0.386 61.533 62.300 -0.635 0.000 0.880 68 V CB 0.733 31.870 31.823 -1.144 0.000 0.991 68 V HN 0.633 nan 8.190 nan 0.000 0.460 69 E N 4.024 124.045 120.200 -0.298 0.000 2.266 69 E HA 0.548 4.898 4.350 0.000 0.000 0.277 69 E C -1.269 175.166 176.600 -0.273 0.000 1.018 69 E CA -0.341 55.972 56.400 -0.145 0.000 0.840 69 E CB 1.606 31.247 29.700 -0.098 0.000 1.082 69 E HN 0.484 nan 8.360 nan 0.000 0.395 70 F N 0.599 120.539 119.950 -0.016 0.000 2.556 70 F HA 0.157 4.684 4.527 0.000 0.000 0.327 70 F C 0.400 176.224 175.800 0.040 0.000 1.059 70 F CA -1.100 56.914 58.000 0.023 0.000 0.953 70 F CB 1.076 40.083 39.000 0.012 0.000 1.227 70 F HN 0.293 nan 8.300 nan 0.000 0.478 71 D N 1.364 121.896 120.400 0.219 0.000 2.338 71 D HA 0.084 4.725 4.640 0.000 0.000 0.255 71 D C -0.172 176.243 176.300 0.193 0.000 1.237 71 D CA -0.200 53.898 54.000 0.163 0.000 0.883 71 D CB 0.344 41.215 40.800 0.118 0.000 1.087 71 D HN 0.490 nan 8.370 nan 0.000 0.485 72 D N 1.465 121.997 120.400 0.219 0.000 2.615 72 D HA 0.052 4.693 4.640 0.000 0.000 0.236 72 D C 0.504 176.963 176.300 0.265 0.000 1.233 72 D CA -0.338 53.815 54.000 0.255 0.000 0.829 72 D CB 0.105 41.178 40.800 0.455 0.000 1.024 72 D HN 0.130 nan 8.370 nan 0.000 0.490 73 S N -0.512 115.296 115.700 0.181 0.000 2.461 73 S HA -0.011 4.459 4.470 0.000 0.000 0.228 73 S C 0.720 175.390 174.600 0.118 0.000 1.005 73 S CA 0.586 58.880 58.200 0.156 0.000 0.942 73 S CB 0.162 63.428 63.200 0.110 0.000 0.776 73 S HN 0.249 nan 8.310 nan 0.000 0.514 74 Q N 0.149 120.000 119.800 0.085 0.000 2.605 74 Q HA 0.348 4.688 4.340 0.000 0.000 0.296 74 Q C -1.656 174.352 176.000 0.013 0.000 1.056 74 Q CA -0.642 55.188 55.803 0.046 0.000 0.778 74 Q CB 0.958 29.722 28.738 0.043 0.000 1.497 74 Q HN -0.128 nan 8.270 nan 0.000 0.443 75 D N 1.392 121.787 120.400 -0.007 0.000 2.801 75 D HA 0.076 4.716 4.640 0.000 0.000 0.232 75 D C 0.030 176.335 176.300 0.008 0.000 1.128 75 D CA 0.228 54.214 54.000 -0.025 0.000 1.003 75 D CB 0.254 41.033 40.800 -0.034 0.000 1.110 75 D HN 0.373 nan 8.370 nan 0.000 0.477 76 K N 0.075 120.490 120.400 0.026 0.000 2.242 76 K HA 0.205 4.525 4.320 0.000 0.000 0.200 76 K C 0.783 177.423 176.600 0.066 0.000 1.050 76 K CA 0.323 56.639 56.287 0.048 0.000 0.981 76 K CB 0.795 33.334 32.500 0.065 0.000 0.795 76 K HN 0.076 nan 8.250 nan 0.000 0.477 77 A N 1.979 124.833 122.820 0.057 0.000 2.522 77 A HA 0.464 4.784 4.320 0.000 0.000 0.285 77 A C -0.581 177.105 177.584 0.170 0.000 1.198 77 A CA -0.736 51.370 52.037 0.115 0.000 0.742 77 A CB 0.703 19.623 19.000 -0.133 0.000 1.176 77 A HN 0.028 nan 8.150 nan 0.000 0.444 78 V N 0.200 120.238 119.914 0.208 0.000 3.001 78 V HA 0.924 5.044 4.120 0.000 0.000 0.314 78 V C -1.046 175.083 176.094 0.058 0.000 1.099 78 V CA -1.076 61.301 62.300 0.128 0.000 0.989 78 V CB 1.786 33.619 31.823 0.016 0.000 1.040 78 V HN 0.897 nan 8.190 nan 0.000 0.434 79 L N 2.618 123.821 121.223 -0.035 0.000 2.341 79 L HA 0.816 5.156 4.340 0.000 0.000 0.278 79 L C -0.304 176.469 176.870 -0.161 0.000 1.005 79 L CA 0.005 54.699 54.840 -0.244 0.000 0.818 79 L CB 1.334 43.023 42.059 -0.616 0.000 1.259 79 L HN 0.971 nan 8.230 nan 0.000 0.418 80 K N 2.665 122.962 120.400 -0.171 0.000 2.430 80 K HA 0.860 5.180 4.320 0.000 0.000 0.268 80 K C -0.269 176.245 176.600 -0.144 0.000 1.043 80 K CA -0.619 55.602 56.287 -0.110 0.000 0.899 80 K CB 1.734 34.196 32.500 -0.063 0.000 1.472 80 K HN 0.875 nan 8.250 nan 0.000 0.451 81 G N 0.051 108.793 108.800 -0.097 0.000 2.562 81 G HA2 0.029 3.990 3.960 0.000 0.000 0.250 81 G HA3 0.029 3.990 3.960 0.000 0.000 0.250 81 G C 0.505 175.336 174.900 -0.116 0.000 1.269 81 G CA 0.120 45.169 45.100 -0.085 0.000 0.919 81 G HN 1.322 nan 8.290 nan 0.000 0.574 82 G N -0.624 108.132 108.800 -0.072 0.000 2.611 82 G HA2 -0.065 3.896 3.960 0.000 0.000 0.301 82 G HA3 -0.065 3.896 3.960 0.000 0.000 0.301 82 G C -0.375 174.524 174.900 -0.001 0.000 1.233 82 G CA 1.761 46.840 45.100 -0.036 0.000 0.993 82 G HN 1.604 nan 8.290 nan 0.000 0.553 83 P HA 0.273 nan 4.420 nan 0.000 0.257 83 P C 0.526 177.793 177.300 -0.054 0.000 1.281 83 P CA 0.226 63.321 63.100 -0.009 0.000 0.826 83 P CB -0.054 31.655 31.700 0.016 0.000 1.237 84 L N 0.212 121.373 121.223 -0.103 0.000 2.357 84 L HA 0.284 4.624 4.340 0.000 0.000 0.273 84 L C 1.672 178.553 176.870 0.019 0.000 1.080 84 L CA -0.375 54.415 54.840 -0.083 0.000 0.803 84 L CB 0.740 42.668 42.059 -0.219 0.000 1.174 84 L HN -0.208 nan 8.230 nan 0.000 0.443 85 D N 0.986 121.441 120.400 0.092 0.000 2.216 85 D HA 0.037 4.677 4.640 0.000 0.000 0.208 85 D C 0.753 177.087 176.300 0.057 0.000 0.960 85 D CA 0.890 54.928 54.000 0.064 0.000 0.861 85 D CB 0.705 41.539 40.800 0.058 0.000 0.985 85 D HN 0.690 nan 8.370 nan 0.000 0.493 86 G N -1.193 107.677 108.800 0.117 0.000 3.286 86 G HA2 0.396 4.356 3.960 0.000 0.000 0.166 86 G HA3 0.396 4.356 3.960 0.000 0.000 0.166 86 G C -0.780 174.157 174.900 0.062 0.000 1.155 86 G CA -0.127 44.984 45.100 0.019 0.000 0.871 86 G HN 0.067 nan 8.290 nan 0.000 0.637 87 T N 0.414 114.929 114.554 -0.066 0.000 2.797 87 T HA 0.565 4.915 4.350 0.000 0.000 0.279 87 T C -1.669 172.938 174.700 -0.154 0.000 0.991 87 T CA 0.115 62.189 62.100 -0.043 0.000 0.979 87 T CB 1.003 69.808 68.868 -0.104 0.000 0.943 87 T HN 0.260 nan 8.240 nan 0.000 0.444 88 Y N 1.863 122.058 120.300 -0.176 0.000 2.331 88 Y HA 0.462 5.012 4.550 0.000 0.000 0.334 88 Y C 0.799 176.587 175.900 -0.187 0.000 0.960 88 Y CA -1.197 56.789 58.100 -0.190 0.000 1.130 88 Y CB 1.426 39.806 38.460 -0.133 0.000 1.164 88 Y HN 0.309 nan 8.280 nan 0.000 0.458 89 R N 2.707 123.001 120.500 -0.343 0.000 2.297 89 R HA 0.313 4.653 4.340 0.000 0.000 0.308 89 R C -0.924 175.267 176.300 -0.182 0.000 1.029 89 R CA -1.040 54.855 56.100 -0.342 0.000 0.929 89 R CB 1.152 31.022 30.300 -0.718 0.000 1.046 89 R HN 0.517 nan 8.270 nan 0.000 0.461 90 L N 4.248 125.424 121.223 -0.079 0.000 2.462 90 L HA 0.066 4.406 4.340 0.000 0.000 0.272 90 L C 0.589 177.377 176.870 -0.136 0.000 1.166 90 L CA 0.838 55.473 54.840 -0.341 0.000 0.880 90 L CB 0.464 42.188 42.059 -0.558 0.000 1.142 90 L HN 0.791 nan 8.230 nan 0.000 0.473 91 I N 2.533 123.089 120.570 -0.023 0.000 3.300 91 I HA 0.170 4.340 4.170 0.000 0.000 0.279 91 I C -0.250 175.956 176.117 0.149 0.000 1.172 91 I CA 0.048 61.439 61.300 0.152 0.000 1.431 91 I CB 0.294 38.437 38.000 0.237 0.000 1.240 91 I HN 0.891 nan 8.210 nan 0.000 0.453 92 Q N 0.354 120.200 119.800 0.077 0.000 2.633 92 Q HA 0.403 4.744 4.340 0.000 0.000 0.289 92 Q C -1.198 174.879 176.000 0.128 0.000 0.940 92 Q CA -0.804 55.080 55.803 0.135 0.000 0.785 92 Q CB 1.426 30.179 28.738 0.026 0.000 1.467 92 Q HN 0.167 nan 8.270 nan 0.000 0.401 93 F N -1.205 118.810 119.950 0.108 0.000 2.603 93 F HA 0.928 5.455 4.527 0.000 0.000 0.317 93 F C -0.798 174.932 175.800 -0.118 0.000 1.066 93 F CA -0.618 57.335 58.000 -0.078 0.000 0.941 93 F CB 1.970 40.887 39.000 -0.138 0.000 1.291 93 F HN 0.874 nan 8.300 nan 0.000 0.472 94 H N -0.677 118.402 119.070 0.015 0.000 2.948 94 H HA 0.591 5.147 4.556 0.000 0.000 0.315 94 H C -2.308 172.817 175.328 -0.338 0.000 1.360 94 H CA -1.103 54.803 56.048 -0.237 0.000 1.125 94 H CB 1.579 31.237 29.762 -0.173 0.000 1.844 94 H HN 0.655 nan 8.280 nan 0.000 0.529 95 F N -0.096 119.827 119.950 -0.046 0.000 2.598 95 F HA 0.493 5.021 4.527 0.001 0.000 0.327 95 F C 0.312 176.231 175.800 0.198 0.000 1.057 95 F CA -0.667 57.431 58.000 0.163 0.000 0.957 95 F CB 1.744 40.948 39.000 0.340 0.000 1.278 95 F HN 0.411 nan 8.300 nan 0.000 0.484 96 H N -0.095 119.314 119.070 0.565 0.000 2.600 96 H HA 0.394 4.951 4.556 0.000 0.000 0.357 96 H C -1.478 174.197 175.328 0.578 0.000 1.106 96 H CA -0.894 55.376 56.048 0.369 0.000 1.193 96 H CB 2.199 32.135 29.762 0.289 0.000 1.594 96 H HN 0.814 nan 8.280 nan 0.000 0.526 97 W N 1.267 122.836 121.300 0.448 0.000 3.025 97 W HA 0.653 5.313 4.660 0.001 0.000 0.343 97 W C -0.898 175.853 176.519 0.386 0.000 1.246 97 W CA -1.328 56.233 57.345 0.359 0.000 1.178 97 W CB 0.481 30.158 29.460 0.362 0.000 1.463 97 W HN 0.696 nan 8.180 nan 0.000 0.578 98 G N -0.137 108.969 108.800 0.510 0.000 2.601 98 G HA2 0.428 4.388 3.960 0.000 0.000 0.317 98 G HA3 0.428 4.388 3.960 0.000 0.000 0.317 98 G C 0.304 175.453 174.900 0.415 0.000 1.246 98 G CA -0.412 44.949 45.100 0.436 0.000 1.012 98 G HN 0.891 nan 8.290 nan 0.000 0.494 99 S N -1.316 114.576 115.700 0.320 0.000 2.470 99 S HA 0.231 4.701 4.470 0.000 0.000 0.225 99 S C 0.818 175.527 174.600 0.181 0.000 1.006 99 S CA 0.161 58.505 58.200 0.240 0.000 0.934 99 S CB -0.215 63.099 63.200 0.191 0.000 0.778 99 S HN 0.298 nan 8.310 nan 0.000 0.517 100 L N 0.835 122.158 121.223 0.166 0.000 2.309 100 L HA 0.475 4.815 4.340 0.000 0.000 0.261 100 L C 0.185 177.107 176.870 0.087 0.000 1.021 100 L CA -0.884 54.019 54.840 0.105 0.000 0.823 100 L CB 1.455 43.563 42.059 0.082 0.000 1.366 100 L HN -0.136 nan 8.230 nan 0.000 0.423 101 D N 1.151 121.580 120.400 0.048 0.000 2.218 101 D HA -0.084 4.557 4.640 0.000 0.000 0.204 101 D C 1.686 177.989 176.300 0.006 0.000 0.976 101 D CA 1.196 55.213 54.000 0.028 0.000 0.853 101 D CB 0.096 40.900 40.800 0.007 0.000 0.939 101 D HN 0.793 nan 8.370 nan 0.000 0.481 102 G N -0.464 108.332 108.800 -0.006 0.000 3.026 102 G HA2 -0.019 3.941 3.960 0.000 0.000 0.208 102 G HA3 -0.019 3.941 3.960 0.000 0.000 0.208 102 G C 0.540 175.392 174.900 -0.080 0.000 1.169 102 G CA 0.019 45.091 45.100 -0.047 0.000 0.788 102 G HN 0.178 nan 8.290 nan 0.000 0.533 103 Q N -2.804 116.957 119.800 -0.065 0.000 2.534 103 Q HA 0.525 4.865 4.340 0.000 0.000 0.290 103 Q C 0.240 176.130 176.000 -0.184 0.000 0.991 103 Q CA -0.062 55.629 55.803 -0.188 0.000 0.783 103 Q CB 1.804 30.484 28.738 -0.097 0.000 1.470 103 Q HN 0.236 nan 8.270 nan 0.000 0.406 104 G N 0.186 108.670 108.800 -0.527 0.000 3.382 104 G HA2 -0.147 3.814 3.960 0.000 0.000 0.214 104 G HA3 -0.147 3.814 3.960 0.000 0.000 0.214 104 G C -0.244 174.514 174.900 -0.236 0.000 1.025 104 G CA 0.111 45.025 45.100 -0.310 0.000 0.869 104 G HN 0.864 nan 8.290 nan 0.000 0.458 105 S N 0.518 116.134 115.700 -0.140 0.000 2.603 105 S HA 0.602 5.072 4.470 0.000 0.000 0.268 105 S C 0.822 175.413 174.600 -0.016 0.000 1.317 105 S CA 0.532 58.798 58.200 0.110 0.000 1.012 105 S CB 2.152 65.573 63.200 0.367 0.000 0.926 105 S HN 0.348 nan 8.310 nan 0.000 0.539 106 E N 0.815 121.100 120.200 0.141 0.000 2.045 106 E HA 0.021 4.372 4.350 0.000 0.000 0.190 106 E C -0.084 176.510 176.600 -0.010 0.000 0.968 106 E CA 0.549 56.988 56.400 0.064 0.000 0.813 106 E CB -0.223 29.466 29.700 -0.020 0.000 0.780 106 E HN 0.774 nan 8.360 nan 0.000 0.455 107 H N 0.633 119.799 119.070 0.161 0.000 2.690 107 H HA 0.113 4.669 4.556 0.000 0.000 0.365 107 H C 0.106 175.573 175.328 0.231 0.000 1.142 107 H CA 0.479 56.632 56.048 0.175 0.000 1.417 107 H CB 0.879 30.782 29.762 0.236 0.000 1.446 107 H HN 0.043 nan 8.280 nan 0.000 0.599 108 T N -1.042 113.615 114.554 0.171 0.000 2.924 108 T HA 0.624 4.975 4.350 0.000 0.000 0.291 108 T C -0.811 173.844 174.700 -0.075 0.000 1.045 108 T CA -1.016 61.083 62.100 -0.003 0.000 1.015 108 T CB 1.262 70.085 68.868 -0.076 0.000 1.103 108 T HN 0.272 nan 8.240 nan 0.000 0.496 109 V N 2.421 122.237 119.914 -0.163 0.000 2.407 109 V HA 0.341 4.461 4.120 0.000 0.000 0.291 109 V C -0.479 175.516 176.094 -0.165 0.000 1.018 109 V CA -0.687 61.493 62.300 -0.199 0.000 0.842 109 V CB 0.913 32.653 31.823 -0.138 0.000 0.996 109 V HN 1.128 nan 8.190 nan 0.000 0.426 110 D N 4.395 124.693 120.400 -0.170 0.000 2.686 110 D HA -0.221 4.419 4.640 0.000 0.000 0.235 110 D C 0.999 177.241 176.300 -0.096 0.000 1.160 110 D CA 1.202 55.132 54.000 -0.118 0.000 0.645 110 D CB -0.614 40.125 40.800 -0.100 0.000 1.039 110 D HN 0.975 nan 8.370 nan 0.000 0.423 111 K N -2.459 117.878 120.400 -0.105 0.000 3.572 111 K HA -0.263 4.057 4.320 0.000 0.000 0.306 111 K C 0.161 176.684 176.600 -0.128 0.000 1.286 111 K CA 1.600 57.829 56.287 -0.097 0.000 1.010 111 K CB -0.744 31.716 32.500 -0.067 0.000 1.268 111 K HN 0.369 nan 8.250 nan 0.000 0.438 112 K N 2.046 122.345 120.400 -0.168 0.000 2.276 112 K HA 0.215 4.535 4.320 0.000 0.000 0.283 112 K C -0.254 176.156 176.600 -0.315 0.000 1.044 112 K CA -0.142 55.997 56.287 -0.246 0.000 0.944 112 K CB 0.901 33.226 32.500 -0.291 0.000 1.012 112 K HN 0.032 nan 8.250 nan 0.000 0.472 113 K N 2.320 122.530 120.400 -0.317 0.000 2.110 113 K HA 0.266 4.587 4.320 0.000 0.000 0.263 113 K C -0.685 175.675 176.600 -0.399 0.000 0.975 113 K CA -0.603 55.508 56.287 -0.292 0.000 0.895 113 K CB 0.757 33.094 32.500 -0.272 0.000 1.060 113 K HN 0.334 nan 8.250 nan 0.000 0.448 114 Y N -0.389 119.806 120.300 -0.175 0.000 2.545 114 Y HA 0.260 4.810 4.550 0.000 0.000 0.324 114 Y C 1.284 177.170 175.900 -0.023 0.000 1.220 114 Y CA -0.371 57.681 58.100 -0.080 0.000 1.290 114 Y CB 1.195 39.653 38.460 -0.004 0.000 1.355 114 Y HN 0.733 nan 8.280 nan 0.000 0.516 115 A N 0.586 123.530 122.820 0.208 0.000 2.014 115 A HA 0.412 4.733 4.320 0.000 0.000 0.218 115 A C 0.735 178.451 177.584 0.220 0.000 1.163 115 A CA 1.531 53.654 52.037 0.143 0.000 0.652 115 A CB -0.501 18.560 19.000 0.103 0.000 0.808 115 A HN 0.721 nan 8.150 nan 0.000 0.449 116 A N -1.588 121.415 122.820 0.305 0.000 2.581 116 A HA 0.676 4.996 4.320 0.000 0.000 0.290 116 A C -1.039 176.802 177.584 0.428 0.000 1.119 116 A CA -0.306 51.978 52.037 0.412 0.000 0.670 116 A CB 0.824 20.091 19.000 0.445 0.000 1.280 116 A HN 0.203 nan 8.150 nan 0.000 0.425 117 E N -0.007 120.460 120.200 0.445 0.000 2.290 117 E HA 0.508 4.859 4.350 0.000 0.000 0.274 117 E C -2.041 174.645 176.600 0.143 0.000 0.889 117 E CA -0.637 55.922 56.400 0.265 0.000 0.760 117 E CB 1.798 31.609 29.700 0.185 0.000 1.206 117 E HN 0.731 nan 8.360 nan 0.000 0.419 118 L N 4.526 125.766 121.223 0.028 0.000 2.295 118 L HA 0.444 4.785 4.340 0.000 0.000 0.285 118 L C -1.520 175.259 176.870 -0.151 0.000 1.035 118 L CA -0.127 54.555 54.840 -0.264 0.000 0.806 118 L CB 1.055 42.964 42.059 -0.252 0.000 1.214 118 L HN 0.633 nan 8.230 nan 0.000 0.426 119 H N 5.411 124.331 119.070 -0.250 0.000 2.587 119 H HA 0.499 5.055 4.556 0.001 0.000 0.325 119 H C -1.077 174.125 175.328 -0.210 0.000 1.012 119 H CA -0.833 55.117 56.048 -0.163 0.000 1.213 119 H CB 1.501 31.173 29.762 -0.150 0.000 1.431 119 H HN 0.497 nan 8.280 nan 0.000 0.492 120 L N 4.483 125.740 121.223 0.058 0.000 2.265 120 L HA 0.286 4.627 4.340 0.000 0.000 0.289 120 L C -0.510 176.348 176.870 -0.020 0.000 1.033 120 L CA -0.683 54.171 54.840 0.023 0.000 0.814 120 L CB 1.356 43.475 42.059 0.100 0.000 1.203 120 L HN 0.376 nan 8.230 nan 0.000 0.423 121 V N 3.052 122.907 119.914 -0.100 0.000 2.370 121 V HA 0.384 4.505 4.120 0.000 0.000 0.279 121 V C -0.499 175.531 176.094 -0.106 0.000 1.029 121 V CA -0.619 61.685 62.300 0.007 0.000 0.870 121 V CB 0.909 32.812 31.823 0.135 0.000 0.984 121 V HN 0.641 nan 8.190 nan 0.000 0.451 122 H N 3.394 122.550 119.070 0.144 0.000 2.747 122 H HA 0.672 5.229 4.556 0.000 0.000 0.371 122 H C -0.714 174.847 175.328 0.388 0.000 1.161 122 H CA -0.719 55.440 56.048 0.185 0.000 1.167 122 H CB 1.672 31.497 29.762 0.104 0.000 1.732 122 H HN 0.775 nan 8.280 nan 0.000 0.544 123 W N 0.960 122.499 121.300 0.398 0.000 2.819 123 W HA 0.417 5.077 4.660 0.000 0.000 0.337 123 W C -0.824 175.700 176.519 0.009 0.000 1.077 123 W CA -0.910 56.603 57.345 0.280 0.000 1.226 123 W CB 1.056 30.694 29.460 0.295 0.000 1.419 123 W HN 0.454 nan 8.180 nan 0.000 0.502 124 N N 2.631 121.302 118.700 -0.047 0.000 2.427 124 N HA 0.028 4.768 4.740 0.000 0.000 0.269 124 N C 0.333 175.738 175.510 -0.175 0.000 1.235 124 N CA 0.673 53.320 53.050 -0.672 0.000 0.934 124 N CB 0.679 38.843 38.487 -0.538 0.000 1.121 124 N HN 0.387 nan 8.380 nan 0.000 0.480 128 Y N 1.890 122.243 120.300 0.088 0.000 2.490 128 Y HA 0.213 4.763 4.550 0.000 0.000 0.281 128 Y C 1.830 177.766 175.900 0.060 0.000 1.174 128 Y CA 0.500 58.635 58.100 0.059 0.000 1.295 128 Y CB 1.079 39.552 38.460 0.022 0.000 1.062 128 Y HN 0.490 nan 8.280 nan 0.000 0.522 129 G N 0.958 109.923 108.800 0.275 0.000 2.458 129 G HA2 -0.356 3.604 3.960 0.000 0.000 0.237 129 G HA3 -0.356 3.604 3.960 0.000 0.000 0.237 129 G C -0.185 174.749 174.900 0.056 0.000 1.113 129 G CA 0.703 45.922 45.100 0.197 0.000 0.655 129 G HN 0.539 nan 8.290 nan 0.000 0.513 130 D N -2.333 117.882 120.400 -0.309 0.000 2.622 130 D HA 0.518 5.158 4.640 0.000 0.000 0.255 130 D C 0.483 176.127 176.300 -1.093 0.000 1.246 130 D CA -0.221 53.234 54.000 -0.908 0.000 0.795 130 D CB -0.052 40.522 40.800 -0.377 0.000 1.369 130 D HN 0.292 nan 8.370 nan 0.000 0.425 131 F N 1.073 120.115 119.950 -1.512 0.000 2.126 131 F HA 0.028 4.555 4.527 0.001 0.000 0.299 131 F C 2.136 177.693 175.800 -0.404 0.000 1.096 131 F CA 2.401 59.835 58.000 -0.944 0.000 1.255 131 F CB -0.347 38.223 39.000 -0.716 0.000 0.997 131 F HN 0.529 nan 8.300 nan 0.000 0.479 132 G N 0.104 108.748 108.800 -0.261 0.000 2.440 132 G HA2 -0.298 3.662 3.960 0.000 0.000 0.218 132 G HA3 -0.298 3.662 3.960 0.000 0.000 0.218 132 G C 1.723 176.448 174.900 -0.291 0.000 1.154 132 G CA 1.074 46.041 45.100 -0.221 0.000 0.767 132 G HN 0.360 nan 8.290 nan 0.000 0.552 133 K N 0.337 120.579 120.400 -0.264 0.000 2.062 133 K HA 0.192 4.512 4.320 0.000 0.000 0.205 133 K C 2.960 179.355 176.600 -0.342 0.000 1.051 133 K CA 0.810 56.955 56.287 -0.235 0.000 0.941 133 K CB -0.174 32.252 32.500 -0.124 0.000 0.719 133 K HN 0.248 nan 8.250 nan 0.000 0.440 134 A N 0.935 123.569 122.820 -0.310 0.000 1.933 134 A HA -0.132 4.188 4.320 0.000 0.000 0.218 134 A C 2.229 179.591 177.584 -0.369 0.000 1.175 134 A CA 1.345 53.225 52.037 -0.261 0.000 0.628 134 A CB -0.737 18.324 19.000 0.101 0.000 0.814 134 A HN 0.169 nan 8.150 nan 0.000 0.444 135 V N 0.092 119.681 119.914 -0.542 0.000 2.720 135 V HA -0.264 3.856 4.120 0.000 0.000 0.256 135 V C 2.137 178.052 176.094 -0.299 0.000 1.082 135 V CA 2.441 64.444 62.300 -0.495 0.000 1.101 135 V CB -0.619 30.763 31.823 -0.735 0.000 0.693 135 V HN 0.738 nan 8.190 nan 0.000 0.479 136 Q N -0.891 118.729 119.800 -0.299 0.000 2.451 136 Q HA 0.063 4.403 4.340 0.000 0.000 0.206 136 Q C 0.367 176.233 176.000 -0.223 0.000 0.947 136 Q CA 0.253 55.921 55.803 -0.224 0.000 0.937 136 Q CB 0.208 28.822 28.738 -0.206 0.000 1.025 136 Q HN 0.589 nan 8.270 nan 0.000 0.511 137 Q N -0.109 119.512 119.800 -0.299 0.000 2.235 137 Q HA 0.179 4.519 4.340 0.000 0.000 0.256 137 Q C -1.968 173.968 176.000 -0.107 0.000 0.951 137 Q CA -2.143 53.498 55.803 -0.270 0.000 0.890 137 Q CB 1.012 29.389 28.738 -0.601 0.000 1.279 137 Q HN -0.107 nan 8.270 nan 0.000 0.444 138 P HA -0.141 nan 4.420 nan 0.000 0.220 138 P C 0.242 177.577 177.300 0.058 0.000 1.148 138 P CA 1.345 64.454 63.100 0.015 0.000 0.803 138 P CB 0.298 32.016 31.700 0.031 0.000 0.782 139 D N -2.072 118.398 120.400 0.118 0.000 2.559 139 D HA 0.130 4.770 4.640 0.000 0.000 0.234 139 D C 1.530 178.017 176.300 0.311 0.000 1.226 139 D CA -0.287 53.834 54.000 0.201 0.000 0.830 139 D CB -0.912 40.014 40.800 0.210 0.000 1.028 139 D HN 0.030 nan 8.370 nan 0.000 0.492 140 G N 0.246 109.171 108.800 0.207 0.000 2.408 140 G HA2 0.138 4.098 3.960 0.000 0.000 0.215 140 G HA3 0.138 4.098 3.960 0.000 0.000 0.215 140 G C 0.659 175.742 174.900 0.305 0.000 1.156 140 G CA 0.236 45.469 45.100 0.222 0.000 0.793 140 G HN 0.284 nan 8.290 nan 0.000 0.535 141 L N -0.088 121.285 121.223 0.250 0.000 2.341 141 L HA 0.754 5.094 4.340 0.000 0.000 0.267 141 L C -0.595 176.338 176.870 0.105 0.000 1.009 141 L CA -1.128 53.867 54.840 0.258 0.000 0.819 141 L CB 2.453 44.571 42.059 0.098 0.000 1.323 141 L HN 0.045 nan 8.230 nan 0.000 0.425 142 A N 2.066 124.904 122.820 0.029 0.000 2.356 142 A HA 0.797 5.117 4.320 0.000 0.000 0.310 142 A C -1.119 176.334 177.584 -0.218 0.000 1.075 142 A CA -0.479 51.363 52.037 -0.326 0.000 0.746 142 A CB 1.741 20.299 19.000 -0.737 0.000 1.221 142 A HN 0.358 nan 8.150 nan 0.000 0.443 143 V N 3.435 123.064 119.914 -0.475 0.000 2.444 143 V HA 0.384 4.504 4.120 0.000 0.000 0.294 143 V C -0.215 175.706 176.094 -0.288 0.000 1.022 143 V CA -0.439 61.593 62.300 -0.447 0.000 0.850 143 V CB 1.543 32.725 31.823 -1.067 0.000 0.992 143 V HN 0.844 nan 8.190 nan 0.000 0.426 144 L N 4.449 125.648 121.223 -0.040 0.000 2.265 144 L HA 0.757 5.097 4.340 0.000 0.000 0.288 144 L C 0.648 177.592 176.870 0.124 0.000 1.058 144 L CA 0.032 54.878 54.840 0.011 0.000 0.809 144 L CB 0.819 42.911 42.059 0.055 0.000 1.179 144 L HN 0.806 nan 8.230 nan 0.000 0.429 145 G N 6.139 115.040 108.800 0.168 0.000 2.372 145 G HA2 0.651 4.611 3.960 0.000 0.000 0.323 145 G HA3 0.651 4.611 3.960 0.000 0.000 0.323 145 G C -1.005 173.851 174.900 -0.074 0.000 1.152 145 G CA -0.439 44.792 45.100 0.218 0.000 0.906 145 G HN 0.561 nan 8.290 nan 0.000 0.460 146 I N 1.542 122.045 120.570 -0.113 0.000 2.499 146 I HA 0.312 4.482 4.170 0.000 0.000 0.288 146 I C -0.868 175.154 176.117 -0.158 0.000 1.048 146 I CA -0.646 60.562 61.300 -0.154 0.000 1.062 146 I CB 2.141 40.122 38.000 -0.030 0.000 1.238 146 I HN 0.261 nan 8.210 nan 0.000 0.426 147 F N 5.965 125.881 119.950 -0.058 0.000 2.389 147 F HA 0.408 4.936 4.527 0.000 0.000 0.337 147 F C -0.050 175.684 175.800 -0.110 0.000 1.112 147 F CA -0.380 57.499 58.000 -0.202 0.000 1.192 147 F CB 0.635 39.144 39.000 -0.819 0.000 1.185 147 F HN 0.134 nan 8.300 nan 0.000 0.552 148 L N 3.076 124.441 121.223 0.238 0.000 2.322 148 L HA 0.470 4.811 4.340 0.000 0.000 0.281 148 L C -0.358 176.665 176.870 0.256 0.000 1.014 148 L CA -0.708 54.259 54.840 0.212 0.000 0.815 148 L CB 1.754 43.949 42.059 0.226 0.000 1.247 148 L HN 0.609 nan 8.230 nan 0.000 0.421 149 K N 1.760 122.286 120.400 0.210 0.000 2.328 149 K HA 0.819 5.139 4.320 0.000 0.000 0.246 149 K C -1.229 175.432 176.600 0.101 0.000 0.955 149 K CA -0.924 55.494 56.287 0.218 0.000 0.817 149 K CB 1.961 34.617 32.500 0.259 0.000 1.208 149 K HN 0.173 nan 8.250 nan 0.000 0.432 150 V N 1.601 121.552 119.914 0.062 0.000 2.498 150 V HA 0.538 4.658 4.120 0.000 0.000 0.279 150 V C 0.620 176.724 176.094 0.017 0.000 1.048 150 V CA 0.676 62.986 62.300 0.016 0.000 0.967 150 V CB 0.429 32.250 31.823 -0.004 0.000 0.988 150 V HN 1.114 nan 8.190 nan 0.000 0.473 151 G N 3.321 112.125 108.800 0.006 0.000 2.825 151 G HA2 0.206 4.166 3.960 0.000 0.000 0.100 151 G HA3 0.206 4.166 3.960 0.000 0.000 0.100 151 G C -0.338 174.562 174.900 0.001 0.000 1.195 151 G CA -0.143 44.962 45.100 0.008 0.000 1.317 151 G HN 0.562 nan 8.290 nan 0.000 0.632 152 S N 0.764 116.468 115.700 0.008 0.000 2.592 152 S HA 0.602 5.072 4.470 0.000 0.000 0.271 152 S C 0.714 175.317 174.600 0.005 0.000 1.326 152 S CA 0.241 58.444 58.200 0.006 0.000 1.024 152 S CB 1.228 64.434 63.200 0.011 0.000 0.921 152 S HN 1.242 nan 8.310 nan 0.000 0.527 153 A N 1.919 124.740 122.820 0.002 0.000 2.445 153 A HA 0.365 4.685 4.320 0.000 0.000 0.242 153 A C 0.181 177.779 177.584 0.022 0.000 1.075 153 A CA -0.107 51.932 52.037 0.003 0.000 0.777 153 A CB 0.008 19.009 19.000 0.002 0.000 1.013 153 A HN 0.566 nan 8.150 nan 0.000 0.493 154 K N 2.940 123.361 120.400 0.035 0.000 2.268 154 K HA 0.441 4.761 4.320 0.000 0.000 0.276 154 K C -2.232 174.414 176.600 0.077 0.000 1.080 154 K CA -2.203 54.120 56.287 0.061 0.000 0.910 154 K CB 1.046 33.596 32.500 0.085 0.000 1.163 154 K HN 0.287 nan 8.250 nan 0.000 0.465 155 P HA -0.105 nan 4.420 nan 0.000 0.215 155 P C 0.905 178.268 177.300 0.105 0.000 1.153 155 P CA 1.160 64.302 63.100 0.070 0.000 0.853 155 P CB 0.230 31.959 31.700 0.047 0.000 0.788 156 G N -0.702 108.165 108.800 0.111 0.000 2.559 156 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 156 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 156 G C 1.293 176.385 174.900 0.319 0.000 1.126 156 G CA 0.187 45.374 45.100 0.145 0.000 0.778 156 G HN 0.237 nan 8.290 nan 0.000 0.543 157 L N -0.348 121.050 121.223 0.291 0.000 2.477 157 L HA 0.298 4.638 4.340 0.000 0.000 0.220 157 L C 2.501 179.554 176.870 0.304 0.000 1.106 157 L CA 0.982 56.036 54.840 0.357 0.000 0.851 157 L CB 0.050 42.262 42.059 0.254 0.000 0.994 157 L HN 0.175 nan 8.230 nan 0.000 0.462 158 Q N 0.171 120.108 119.800 0.228 0.000 2.124 158 Q HA -0.226 4.115 4.340 0.000 0.000 0.202 158 Q C 2.156 178.279 176.000 0.204 0.000 0.977 158 Q CA 1.797 57.701 55.803 0.168 0.000 0.850 158 Q CB -0.084 28.723 28.738 0.114 0.000 0.901 158 Q HN 0.412 nan 8.270 nan 0.000 0.429 159 K N -0.973 119.605 120.400 0.296 0.000 2.103 159 K HA -0.133 4.187 4.320 0.000 0.000 0.207 159 K C 1.875 178.717 176.600 0.403 0.000 1.048 159 K CA 1.491 57.984 56.287 0.343 0.000 0.930 159 K CB -0.062 32.701 32.500 0.439 0.000 0.716 159 K HN 0.114 nan 8.250 nan 0.000 0.444 160 V N 0.535 120.674 119.914 0.375 0.000 2.307 160 V HA -0.198 3.922 4.120 0.000 0.000 0.245 160 V C 2.232 178.310 176.094 -0.026 0.000 1.045 160 V CA 1.364 63.736 62.300 0.120 0.000 1.024 160 V CB -0.282 31.629 31.823 0.146 0.000 0.651 160 V HN 0.069 nan 8.190 nan 0.000 0.449 161 V N 0.102 120.053 119.914 0.061 0.000 2.407 161 V HA -0.203 3.917 4.120 0.000 0.000 0.248 161 V C 1.392 177.469 176.094 -0.029 0.000 1.055 161 V CA 1.742 64.043 62.300 0.003 0.000 1.049 161 V CB -0.622 31.232 31.823 0.052 0.000 0.662 161 V HN 0.557 nan 8.190 nan 0.000 0.455 162 D N -0.630 119.789 120.400 0.033 0.000 2.652 162 D HA 0.122 4.762 4.640 0.000 0.000 0.247 162 D C 0.693 177.006 176.300 0.021 0.000 1.232 162 D CA 0.441 54.459 54.000 0.029 0.000 0.863 162 D CB 0.939 41.777 40.800 0.064 0.000 1.023 162 D HN 0.320 nan 8.370 nan 0.000 0.474 163 V N -0.543 119.342 119.914 -0.049 0.000 3.643 163 V HA 0.011 4.131 4.120 0.000 0.000 0.271 163 V C 1.610 177.599 176.094 -0.176 0.000 1.698 163 V CA 0.014 62.270 62.300 -0.072 0.000 1.113 163 V CB -0.081 31.729 31.823 -0.021 0.000 0.930 163 V HN 0.139 nan 8.190 nan 0.000 0.395 164 L N 0.130 121.205 121.223 -0.246 0.000 2.079 164 L HA -0.126 4.214 4.340 0.000 0.000 0.210 164 L C 2.085 178.829 176.870 -0.209 0.000 1.081 164 L CA 2.079 56.719 54.840 -0.333 0.000 0.752 164 L CB -0.622 41.192 42.059 -0.408 0.000 0.896 164 L HN 0.380 nan 8.230 nan 0.000 0.433 165 D N -0.106 120.211 120.400 -0.137 0.000 2.218 165 D HA -0.141 4.499 4.640 0.000 0.000 0.204 165 D C 2.304 178.555 176.300 -0.082 0.000 0.976 165 D CA 1.652 55.596 54.000 -0.093 0.000 0.853 165 D CB -0.004 40.758 40.800 -0.063 0.000 0.939 165 D HN 0.381 nan 8.370 nan 0.000 0.481 166 S N 0.267 115.915 115.700 -0.087 0.000 2.522 166 S HA -0.050 4.420 4.470 0.000 0.000 0.227 166 S C 1.503 176.056 174.600 -0.078 0.000 0.986 166 S CA -0.023 58.136 58.200 -0.068 0.000 0.929 166 S CB -0.497 62.671 63.200 -0.053 0.000 0.769 166 S HN 0.476 nan 8.310 nan 0.000 0.529 167 I N -2.640 117.865 120.570 -0.110 0.000 3.083 167 I HA 0.521 4.691 4.170 0.000 0.000 0.336 167 I C 0.955 177.017 176.117 -0.092 0.000 1.497 167 I CA -0.762 60.478 61.300 -0.101 0.000 0.936 167 I CB 0.483 38.403 38.000 -0.133 0.000 1.671 167 I HN -0.074 nan 8.210 nan 0.000 0.535 168 K N 1.679 122.033 120.400 -0.076 0.000 2.097 168 K HA -0.042 4.278 4.320 0.000 0.000 0.206 168 K C 0.829 177.410 176.600 -0.032 0.000 1.049 168 K CA 1.881 58.132 56.287 -0.060 0.000 0.933 168 K CB 0.114 32.585 32.500 -0.048 0.000 0.717 168 K HN 0.725 nan 8.250 nan 0.000 0.442 169 T N -1.717 112.822 114.554 -0.025 0.000 2.950 169 T HA 0.232 4.582 4.350 0.000 0.000 0.288 169 T C -0.581 174.112 174.700 -0.012 0.000 1.035 169 T CA -1.135 60.958 62.100 -0.010 0.000 1.028 169 T CB 1.760 70.623 68.868 -0.008 0.000 1.109 169 T HN 0.052 nan 8.240 nan 0.000 0.514 170 K N 0.066 120.461 120.400 -0.008 0.000 2.550 170 K HA 0.237 4.557 4.320 0.000 0.000 0.280 170 K C 1.443 178.024 176.600 -0.030 0.000 0.987 170 K CA 1.372 57.644 56.287 -0.026 0.000 1.048 170 K CB -0.607 31.866 32.500 -0.045 0.000 0.879 170 K HN 1.167 nan 8.250 nan 0.000 0.491 171 G N 2.844 111.623 108.800 -0.034 0.000 2.253 171 G HA2 -0.220 3.740 3.960 0.000 0.000 0.251 171 G HA3 -0.220 3.740 3.960 0.000 0.000 0.251 171 G C -0.254 174.629 174.900 -0.027 0.000 0.998 171 G CA 0.080 45.163 45.100 -0.030 0.000 0.621 171 G HN 0.568 nan 8.290 nan 0.000 0.524 172 K N 1.173 121.556 120.400 -0.029 0.000 2.350 172 K HA 0.577 4.897 4.320 0.000 0.000 0.279 172 K C 0.207 176.783 176.600 -0.040 0.000 1.027 172 K CA 0.426 56.693 56.287 -0.033 0.000 0.969 172 K CB 1.469 33.947 32.500 -0.038 0.000 0.954 172 K HN 0.349 nan 8.250 nan 0.000 0.474 173 S N 0.369 116.045 115.700 -0.039 0.000 2.632 173 S HA 0.845 5.315 4.470 0.000 0.000 0.289 173 S C -1.731 172.845 174.600 -0.041 0.000 1.115 173 S CA -0.535 57.639 58.200 -0.045 0.000 0.889 173 S CB 1.531 64.710 63.200 -0.035 0.000 1.116 173 S HN 0.622 nan 8.310 nan 0.000 0.486 174 A N 2.335 125.131 122.820 -0.041 0.000 2.566 174 A HA 0.580 4.900 4.320 0.000 0.000 0.297 174 A C -1.519 176.078 177.584 0.022 0.000 1.059 174 A CA -0.829 51.200 52.037 -0.013 0.000 0.691 174 A CB 0.844 19.831 19.000 -0.020 0.000 1.282 174 A HN 0.805 nan 8.150 nan 0.000 0.401 175 D N 0.338 120.760 120.400 0.037 0.000 2.472 175 D HA 0.352 4.992 4.640 0.000 0.000 0.237 175 D C -0.781 175.608 176.300 0.149 0.000 1.141 175 D CA 1.564 55.598 54.000 0.057 0.000 0.875 175 D CB 0.341 41.158 40.800 0.028 0.000 1.192 175 D HN 0.378 nan 8.370 nan 0.000 0.450 176 F N 2.160 122.064 119.950 -0.077 0.000 3.167 176 F HA 0.188 4.715 4.527 0.000 0.000 0.389 176 F C -0.499 175.259 175.800 -0.069 0.000 1.233 176 F CA -0.487 57.467 58.000 -0.078 0.000 1.238 176 F CB 0.467 39.386 39.000 -0.135 0.000 1.971 176 F HN 0.309 nan 8.300 nan 0.000 0.651 177 T N -0.649 113.776 114.554 -0.216 0.000 2.936 177 T HA 0.392 4.742 4.350 0.000 0.000 0.282 177 T C 0.282 174.851 174.700 -0.218 0.000 1.003 177 T CA -0.437 61.560 62.100 -0.172 0.000 1.005 177 T CB 1.345 70.163 68.868 -0.084 0.000 1.097 177 T HN 0.512 nan 8.240 nan 0.000 0.532 178 N N -1.027 117.609 118.700 -0.106 0.000 2.735 178 N HA -0.183 4.557 4.740 0.000 0.000 0.248 178 N C -1.142 174.331 175.510 -0.062 0.000 1.083 178 N CA 0.377 53.385 53.050 -0.070 0.000 0.703 178 N CB -1.643 36.801 38.487 -0.072 0.000 1.005 178 N HN 0.625 nan 8.380 nan 0.000 0.550 179 F N 1.265 121.107 119.950 -0.179 0.000 2.415 179 F HA 0.385 4.913 4.527 0.000 0.000 0.348 179 F C -0.000 175.886 175.800 0.143 0.000 1.119 179 F CA -1.061 56.901 58.000 -0.064 0.000 1.069 179 F CB 0.964 39.928 39.000 -0.059 0.000 1.124 179 F HN -0.067 nan 8.300 nan 0.000 0.472 180 D N 8.302 128.274 120.400 -0.714 0.000 2.412 180 D HA 0.325 4.965 4.640 0.000 0.000 0.224 180 D C -1.972 174.001 176.300 -0.544 0.000 1.093 180 D CA -2.486 51.270 54.000 -0.407 0.000 0.850 180 D CB 1.783 42.430 40.800 -0.255 0.000 1.046 180 D HN 0.258 nan 8.370 nan 0.000 0.507 181 P HA 0.023 nan 4.420 nan 0.000 0.233 181 P C 1.072 178.411 177.300 0.064 0.000 1.167 181 P CA 0.394 63.528 63.100 0.057 0.000 0.770 181 P CB 0.308 32.004 31.700 -0.008 0.000 0.837 182 R N -0.344 120.198 120.500 0.071 0.000 2.193 182 R HA -0.015 4.325 4.340 0.000 0.000 0.229 182 R C 2.300 178.614 176.300 0.023 0.000 1.110 182 R CA 1.308 57.463 56.100 0.092 0.000 0.988 182 R CB -1.076 29.263 30.300 0.065 0.000 0.871 182 R HN 0.230 nan 8.270 nan 0.000 0.458 183 G N 0.004 108.784 108.800 -0.035 0.000 2.776 183 G HA2 -0.094 3.866 3.960 0.000 0.000 0.209 183 G HA3 -0.094 3.866 3.960 0.000 0.000 0.209 183 G C 0.920 175.853 174.900 0.054 0.000 1.145 183 G CA 0.125 45.219 45.100 -0.011 0.000 0.791 183 G HN 0.066 nan 8.290 nan 0.000 0.530 184 L N 0.033 121.297 121.223 0.068 0.000 2.693 184 L HA 0.473 4.813 4.340 0.000 0.000 0.235 184 L C 0.923 177.826 176.870 0.056 0.000 1.127 184 L CA -0.133 54.760 54.840 0.088 0.000 0.914 184 L CB -0.118 41.971 42.059 0.049 0.000 1.193 184 L HN 0.072 nan 8.230 nan 0.000 0.502 185 L N 1.139 122.387 121.223 0.042 0.000 2.379 185 L HA 0.384 4.724 4.340 0.000 0.000 0.269 185 L C -1.750 175.129 176.870 0.014 0.000 1.084 185 L CA -1.702 53.151 54.840 0.022 0.000 0.802 185 L CB 0.523 42.584 42.059 0.003 0.000 1.175 185 L HN -0.047 nan 8.230 nan 0.000 0.448 186 P HA 0.056 nan 4.420 nan 0.000 0.279 186 P C 0.110 177.401 177.300 -0.016 0.000 1.282 186 P CA -0.440 62.660 63.100 -0.001 0.000 0.788 186 P CB 0.953 32.650 31.700 -0.006 0.000 1.139 187 E N -0.103 120.086 120.200 -0.019 0.000 2.072 187 E HA -0.079 4.271 4.350 0.000 0.000 0.191 187 E C 0.569 177.145 176.600 -0.040 0.000 0.985 187 E CA 0.624 57.008 56.400 -0.027 0.000 0.801 187 E CB -0.045 29.640 29.700 -0.025 0.000 0.750 187 E HN 0.375 nan 8.360 nan 0.000 0.452 188 S N -0.471 115.197 115.700 -0.053 0.000 2.585 188 S HA 0.266 4.737 4.470 0.000 0.000 0.277 188 S C 0.372 174.935 174.600 -0.062 0.000 1.241 188 S CA -0.674 57.485 58.200 -0.069 0.000 1.041 188 S CB 1.052 64.187 63.200 -0.109 0.000 0.987 188 S HN 0.310 nan 8.310 nan 0.000 0.512 189 L N 2.814 124.011 121.223 -0.043 0.000 2.872 189 L HA 0.333 4.673 4.340 0.000 0.000 0.245 189 L C -0.274 176.645 176.870 0.082 0.000 1.211 189 L CA -0.336 54.501 54.840 -0.004 0.000 1.013 189 L CB -0.010 42.041 42.059 -0.014 0.000 1.326 189 L HN 0.531 nan 8.230 nan 0.000 0.525 190 D N 1.213 121.593 120.400 -0.035 0.000 2.424 190 D HA 0.228 4.868 4.640 0.000 0.000 0.244 190 D C -0.438 175.843 176.300 -0.032 0.000 1.134 190 D CA 0.684 54.633 54.000 -0.085 0.000 0.881 190 D CB 0.705 41.243 40.800 -0.436 0.000 1.191 190 D HN 0.142 nan 8.370 nan 0.000 0.445 191 Y N -1.318 118.975 120.300 -0.011 0.000 2.655 191 Y HA 0.625 5.175 4.550 0.000 0.000 0.336 191 Y C -1.316 174.565 175.900 -0.033 0.000 1.154 191 Y CA -1.456 56.611 58.100 -0.055 0.000 1.055 191 Y CB 1.090 39.552 38.460 0.003 0.000 1.295 191 Y HN 0.229 nan 8.280 nan 0.000 0.465 192 W N 0.767 122.303 121.300 0.392 0.000 2.639 192 W HA 0.634 5.294 4.660 0.000 0.000 0.347 192 W C -0.691 176.066 176.519 0.395 0.000 1.067 192 W CA -0.748 56.750 57.345 0.255 0.000 1.218 192 W CB 2.280 31.870 29.460 0.217 0.000 1.393 192 W HN 0.717 nan 8.180 nan 0.000 0.557 193 T N 1.896 116.784 114.554 0.557 0.000 2.916 193 T HA 0.674 5.024 4.350 0.000 0.000 0.305 193 T C -1.679 173.283 174.700 0.437 0.000 1.119 193 T CA -0.260 62.109 62.100 0.450 0.000 1.008 193 T CB 1.497 70.585 68.868 0.367 0.000 1.129 193 T HN 0.359 nan 8.240 nan 0.000 0.480 194 Y N 1.481 121.918 120.300 0.228 0.000 2.641 194 Y HA 0.747 5.298 4.550 0.000 0.000 0.333 194 Y C -3.226 172.805 175.900 0.218 0.000 1.174 194 Y CA -2.436 55.775 58.100 0.184 0.000 1.057 194 Y CB 0.833 39.385 38.460 0.154 0.000 1.322 194 Y HN 0.400 nan 8.280 nan 0.000 0.457 195 P HA 0.457 nan 4.420 nan 0.000 0.287 195 P C -0.435 176.933 177.300 0.113 0.000 1.281 195 P CA 0.422 63.548 63.100 0.044 0.000 0.781 195 P CB 1.715 33.480 31.700 0.109 0.000 0.903 196 G N 1.839 110.700 108.800 0.101 0.000 3.107 196 G HA2 0.679 4.639 3.960 0.000 0.000 0.233 196 G HA3 0.679 4.639 3.960 0.000 0.000 0.233 196 G C -0.939 174.131 174.900 0.282 0.000 1.168 196 G CA -0.426 44.856 45.100 0.305 0.000 0.801 196 G HN 0.623 nan 8.290 nan 0.000 0.605 197 S N -1.522 114.416 115.700 0.397 0.000 2.685 197 S HA 0.690 5.161 4.470 0.000 0.000 0.282 197 S C -0.656 174.156 174.600 0.354 0.000 1.159 197 S CA -0.752 57.606 58.200 0.264 0.000 0.833 197 S CB 1.139 64.443 63.200 0.173 0.000 1.151 197 S HN 0.589 nan 8.310 nan 0.000 0.485 198 L N 2.051 123.383 121.223 0.182 0.000 2.453 198 L HA 0.300 4.641 4.340 0.000 0.000 0.272 198 L C -1.381 175.595 176.870 0.175 0.000 1.182 198 L CA -1.430 53.516 54.840 0.176 0.000 0.858 198 L CB 0.682 42.763 42.059 0.037 0.000 1.120 198 L HN 0.646 nan 8.230 nan 0.000 0.474 199 P HA 0.059 nan 4.420 nan 0.000 0.261 199 P C -0.207 177.200 177.300 0.179 0.000 1.352 199 P CA 0.133 63.371 63.100 0.231 0.000 0.891 199 P CB 0.241 32.101 31.700 0.266 0.000 1.383 200 T N -3.868 110.617 114.554 -0.115 0.000 2.906 200 T HA 0.559 4.910 4.350 0.000 0.000 0.295 200 T C -3.279 170.793 174.700 -1.047 0.000 1.061 200 T CA -3.016 58.642 62.100 -0.736 0.000 1.000 200 T CB 1.366 69.924 68.868 -0.517 0.000 1.103 200 T HN -0.312 nan 8.240 nan 0.000 0.486 201 P HA 0.116 nan 4.420 nan 0.000 0.264 201 P C -1.647 175.020 177.300 -1.055 0.000 1.179 201 P CA -0.935 61.056 63.100 -1.849 0.000 0.763 201 P CB 0.013 29.987 31.700 -2.878 0.000 0.806 202 P HA 0.077 nan 4.420 nan 0.000 0.249 202 P C 0.236 177.271 177.300 -0.442 0.000 1.241 202 P CA 0.216 62.922 63.100 -0.656 0.000 0.781 202 P CB -0.078 31.509 31.700 -0.188 0.000 1.088 203 L N -2.849 118.125 121.223 -0.415 0.000 4.001 203 L HA -0.215 4.126 4.340 0.000 0.000 0.413 203 L C 0.311 177.141 176.870 -0.067 0.000 1.185 203 L CA 0.058 54.780 54.840 -0.198 0.000 0.963 203 L CB -2.285 39.679 42.059 -0.159 0.000 1.976 203 L HN 0.077 nan 8.230 nan 0.000 0.939 204 L N 0.575 121.756 121.223 -0.070 0.000 2.485 204 L HA 0.025 4.365 4.340 0.000 0.000 0.275 204 L C 1.262 178.136 176.870 0.006 0.000 1.207 204 L CA 0.421 55.242 54.840 -0.031 0.000 0.855 204 L CB 0.178 42.201 42.059 -0.059 0.000 1.114 204 L HN 0.129 nan 8.230 nan 0.000 0.485 205 E N 1.449 121.660 120.200 0.018 0.000 2.122 205 E HA 0.054 4.405 4.350 0.000 0.000 0.288 205 E C 0.061 176.676 176.600 0.025 0.000 1.260 205 E CA -0.072 56.356 56.400 0.047 0.000 1.344 205 E CB 0.196 29.930 29.700 0.056 0.000 1.337 205 E HN 0.643 nan 8.360 nan 0.000 0.484 206 S N -0.979 114.725 115.700 0.008 0.000 2.846 206 S HA 0.183 4.653 4.470 0.000 0.000 0.249 206 S C 0.167 174.754 174.600 -0.022 0.000 1.028 206 S CA -0.485 57.706 58.200 -0.016 0.000 1.043 206 S CB 0.507 63.671 63.200 -0.059 0.000 0.990 206 S HN 0.032 nan 8.310 nan 0.000 0.564 207 V N 2.180 122.070 119.914 -0.041 0.000 2.459 207 V HA 0.500 4.621 4.120 0.000 0.000 0.295 207 V C -0.136 175.826 176.094 -0.220 0.000 1.029 207 V CA -0.350 61.838 62.300 -0.186 0.000 0.874 207 V CB 1.582 33.196 31.823 -0.348 0.000 0.985 207 V HN 0.369 nan 8.190 nan 0.000 0.438 208 T N 4.599 118.984 114.554 -0.281 0.000 2.733 208 T HA 0.328 4.678 4.350 0.000 0.000 0.294 208 T C -0.573 173.885 174.700 -0.402 0.000 0.956 208 T CA -0.057 61.889 62.100 -0.257 0.000 0.987 208 T CB 0.189 68.925 68.868 -0.220 0.000 0.920 208 T HN 0.559 nan 8.240 nan 0.000 0.470 209 W N 3.620 124.700 121.300 -0.366 0.000 2.315 209 W HA 0.578 5.239 4.660 0.000 0.000 0.316 209 W C -0.032 176.372 176.519 -0.191 0.000 1.211 209 W CA -0.712 56.434 57.345 -0.332 0.000 1.201 209 W CB 0.555 29.683 29.460 -0.553 0.000 1.184 209 W HN 0.447 nan 8.180 nan 0.000 0.544 210 I N 4.401 125.024 120.570 0.089 0.000 2.448 210 I HA 0.208 4.378 4.170 0.000 0.000 0.281 210 I C -0.857 175.343 176.117 0.139 0.000 1.027 210 I CA -0.802 60.526 61.300 0.047 0.000 1.111 210 I CB 0.995 38.850 38.000 -0.243 0.000 1.236 210 I HN -0.075 nan 8.210 nan 0.000 0.452 211 V N 6.853 126.925 119.914 0.264 0.000 2.347 211 V HA 0.337 4.457 4.120 0.000 0.000 0.280 211 V C 0.079 176.340 176.094 0.278 0.000 1.021 211 V CA -0.715 61.698 62.300 0.188 0.000 0.847 211 V CB 1.566 33.470 31.823 0.135 0.000 0.990 211 V HN 0.365 nan 8.190 nan 0.000 0.444 212 L N 4.758 126.043 121.223 0.102 0.000 2.416 212 L HA 0.254 4.594 4.340 0.000 0.000 0.272 212 L C 1.591 178.528 176.870 0.112 0.000 1.161 212 L CA 0.566 55.450 54.840 0.074 0.000 0.845 212 L CB 0.233 42.295 42.059 0.005 0.000 1.119 212 L HN 0.664 nan 8.230 nan 0.000 0.464 213 K N 2.075 122.394 120.400 -0.134 0.000 2.057 213 K HA -0.089 4.231 4.320 0.000 0.000 0.206 213 K C 0.437 177.048 176.600 0.019 0.000 1.050 213 K CA 0.833 56.984 56.287 -0.226 0.000 0.935 213 K CB 0.241 32.269 32.500 -0.787 0.000 0.715 213 K HN 0.698 nan 8.250 nan 0.000 0.439 214 E N 2.017 122.189 120.200 -0.046 0.000 2.152 214 E HA 0.163 4.514 4.350 0.000 0.000 0.285 214 E C -2.439 174.187 176.600 0.044 0.000 1.043 214 E CA -2.543 53.854 56.400 -0.006 0.000 0.839 214 E CB 1.097 30.766 29.700 -0.052 0.000 1.069 214 E HN 0.060 nan 8.360 nan 0.000 0.399 215 P HA 0.132 nan 4.420 nan 0.000 0.274 215 P C -0.501 176.834 177.300 0.058 0.000 1.237 215 P CA -0.149 62.978 63.100 0.044 0.000 0.793 215 P CB 0.499 32.212 31.700 0.022 0.000 0.977 216 I N -2.512 118.101 120.570 0.072 0.000 2.676 216 I HA 0.638 4.808 4.170 0.000 0.000 0.309 216 I C -0.078 176.090 176.117 0.086 0.000 0.990 216 I CA -0.738 60.607 61.300 0.075 0.000 1.168 216 I CB 1.946 39.998 38.000 0.086 0.000 1.343 216 I HN 0.111 nan 8.210 nan 0.000 0.482 217 S N 3.328 119.070 115.700 0.069 0.000 2.489 217 S HA 0.767 5.238 4.470 0.000 0.000 0.291 217 S C -0.506 174.120 174.600 0.043 0.000 1.151 217 S CA -0.501 57.734 58.200 0.058 0.000 1.082 217 S CB 1.128 64.354 63.200 0.045 0.000 1.019 217 S HN 0.760 nan 8.310 nan 0.000 0.492 218 V N 2.225 122.150 119.914 0.019 0.000 3.007 218 V HA 0.874 4.994 4.120 0.000 0.000 0.311 218 V C -0.031 176.033 176.094 -0.050 0.000 1.120 218 V CA -0.938 61.347 62.300 -0.024 0.000 0.980 218 V CB 1.355 33.131 31.823 -0.078 0.000 1.033 218 V HN 0.929 nan 8.190 nan 0.000 0.429 219 S N 0.986 116.646 115.700 -0.068 0.000 2.632 219 S HA 0.346 4.816 4.470 0.000 0.000 0.267 219 S C 1.338 175.876 174.600 -0.104 0.000 1.276 219 S CA 0.339 58.500 58.200 -0.066 0.000 0.998 219 S CB 1.314 64.484 63.200 -0.050 0.000 0.953 219 S HN 1.450 nan 8.310 nan 0.000 0.547 220 S N 0.484 116.137 115.700 -0.078 0.000 2.383 220 S HA -0.152 4.318 4.470 0.000 0.000 0.229 220 S C 1.515 176.050 174.600 -0.109 0.000 1.030 220 S CA 1.678 59.826 58.200 -0.086 0.000 1.002 220 S CB -0.797 62.372 63.200 -0.052 0.000 0.829 220 S HN 0.770 nan 8.310 nan 0.000 0.467 221 E N 1.105 121.250 120.200 -0.091 0.000 2.106 221 E HA -0.093 4.258 4.350 0.000 0.000 0.192 221 E C 2.342 178.863 176.600 -0.132 0.000 0.984 221 E CA 1.256 57.603 56.400 -0.089 0.000 0.806 221 E CB -0.237 29.428 29.700 -0.057 0.000 0.750 221 E HN 0.649 nan 8.360 nan 0.000 0.458 222 Q N -0.204 119.494 119.800 -0.171 0.000 2.083 222 Q HA -0.039 4.301 4.340 0.000 0.000 0.198 222 Q C 2.287 177.980 176.000 -0.511 0.000 0.969 222 Q CA 1.089 56.748 55.803 -0.239 0.000 0.838 222 Q CB -0.109 28.509 28.738 -0.201 0.000 0.900 222 Q HN 0.178 nan 8.270 nan 0.000 0.436 223 V N 0.912 120.471 119.914 -0.592 0.000 2.626 223 V HA -0.177 3.943 4.120 0.000 0.000 0.252 223 V C 1.901 177.695 176.094 -0.500 0.000 1.067 223 V CA 1.147 62.938 62.300 -0.849 0.000 1.081 223 V CB -0.197 31.310 31.823 -0.527 0.000 0.686 223 V HN 0.343 nan 8.190 nan 0.000 0.468 224 L N -0.476 120.583 121.223 -0.273 0.000 2.131 224 L HA -0.124 4.216 4.340 0.000 0.000 0.210 224 L C 2.697 179.498 176.870 -0.113 0.000 1.092 224 L CA 1.295 56.050 54.840 -0.142 0.000 0.759 224 L CB -0.530 41.474 42.059 -0.091 0.000 0.903 224 L HN 0.232 nan 8.230 nan 0.000 0.435 225 K N -0.356 119.969 120.400 -0.125 0.000 2.097 225 K HA -0.131 4.190 4.320 0.000 0.000 0.206 225 K C 2.024 178.615 176.600 -0.015 0.000 1.049 225 K CA 1.283 57.536 56.287 -0.057 0.000 0.933 225 K CB -0.434 32.041 32.500 -0.040 0.000 0.717 225 K HN 0.146 nan 8.250 nan 0.000 0.442 226 F N 1.509 121.190 119.950 -0.448 0.000 2.095 226 F HA -0.139 4.389 4.527 0.001 0.000 0.298 226 F C 2.120 177.692 175.800 -0.381 0.000 1.104 226 F CA 1.131 58.705 58.000 -0.709 0.000 1.232 226 F CB -0.911 37.228 39.000 -1.435 0.000 0.987 226 F HN 0.025 nan 8.300 nan 0.000 0.475 227 R N 0.252 120.751 120.500 -0.000 0.000 2.357 227 R HA -0.096 4.245 4.340 0.000 0.000 0.202 227 R C 1.585 177.950 176.300 0.109 0.000 1.047 227 R CA 0.594 56.814 56.100 0.200 0.000 1.034 227 R CB -0.296 30.095 30.300 0.152 0.000 0.875 227 R HN 0.324 nan 8.270 nan 0.000 0.473 228 K N 0.272 120.693 120.400 0.035 0.000 2.393 228 K HA 0.124 4.445 4.320 0.000 0.000 0.193 228 K C 0.365 176.962 176.600 -0.005 0.000 1.026 228 K CA 0.040 56.330 56.287 0.006 0.000 1.064 228 K CB 0.297 32.782 32.500 -0.024 0.000 0.833 228 K HN 0.055 nan 8.250 nan 0.000 0.521 229 L N 1.301 122.531 121.223 0.012 0.000 2.476 229 L HA 0.070 4.410 4.340 0.000 0.000 0.255 229 L C 0.117 176.976 176.870 -0.019 0.000 1.218 229 L CA -0.432 54.407 54.840 -0.002 0.000 0.819 229 L CB 0.178 42.262 42.059 0.041 0.000 1.119 229 L HN 0.014 nan 8.230 nan 0.000 0.485 230 N N -0.561 118.124 118.700 -0.026 0.000 2.284 230 N HA 0.324 5.065 4.740 0.000 0.000 0.300 230 N C 0.273 175.784 175.510 0.001 0.000 1.047 230 N CA -0.495 52.536 53.050 -0.032 0.000 0.821 230 N CB 1.499 39.992 38.487 0.010 0.000 1.337 230 N HN 0.425 nan 8.380 nan 0.000 0.482 231 F N 0.294 120.264 119.950 0.033 0.000 2.113 231 F HA -0.104 4.424 4.527 0.001 0.000 0.297 231 F C 1.632 177.401 175.800 -0.051 0.000 1.103 231 F CA 0.342 58.333 58.000 -0.014 0.000 1.248 231 F CB 0.127 39.128 39.000 0.001 0.000 0.999 231 F HN 0.471 nan 8.300 nan 0.000 0.475 232 N N 1.389 120.200 118.700 0.185 0.000 2.415 232 N HA 0.079 4.819 4.740 0.000 0.000 0.248 232 N C 0.162 175.693 175.510 0.035 0.000 1.271 232 N CA 0.349 53.447 53.050 0.080 0.000 0.913 232 N CB 0.668 39.199 38.487 0.073 0.000 1.129 232 N HN 0.080 nan 8.380 nan 0.000 0.444 233 G N -0.409 108.397 108.800 0.009 0.000 2.580 233 G HA2 0.095 4.055 3.960 0.000 0.000 0.278 233 G HA3 0.095 4.055 3.960 0.000 0.000 0.278 233 G C -0.485 174.415 174.900 0.001 0.000 1.212 233 G CA -0.611 44.487 45.100 -0.004 0.000 0.939 233 G HN 0.763 nan 8.290 nan 0.000 0.513 234 E N -0.342 119.855 120.200 -0.005 0.000 2.606 234 E HA 0.299 4.649 4.350 0.000 0.000 0.248 234 E C 1.395 177.994 176.600 -0.002 0.000 1.005 234 E CA 1.253 57.651 56.400 -0.004 0.000 0.946 234 E CB -0.245 29.450 29.700 -0.008 0.000 0.928 234 E HN 0.919 nan 8.360 nan 0.000 0.494 235 G N 4.005 112.806 108.800 0.002 0.000 2.358 235 G HA2 -0.297 3.663 3.960 0.000 0.000 0.224 235 G HA3 -0.297 3.663 3.960 0.000 0.000 0.224 235 G C 0.148 175.052 174.900 0.007 0.000 1.073 235 G CA 0.129 45.231 45.100 0.003 0.000 0.635 235 G HN 0.611 nan 8.290 nan 0.000 0.509 236 E N 2.087 122.292 120.200 0.009 0.000 2.447 236 E HA 0.323 4.673 4.350 0.000 0.000 0.259 236 E C -2.246 174.366 176.600 0.021 0.000 1.196 236 E CA -1.019 55.389 56.400 0.013 0.000 0.995 236 E CB 0.107 29.815 29.700 0.013 0.000 0.974 236 E HN 0.210 nan 8.360 nan 0.000 0.465 237 P HA -0.072 nan 4.420 nan 0.000 0.262 237 P C -0.710 176.618 177.300 0.046 0.000 1.199 237 P CA 0.486 63.606 63.100 0.034 0.000 0.763 237 P CB 0.278 32.000 31.700 0.036 0.000 0.790 238 E N 3.226 123.452 120.200 0.044 0.000 2.415 238 E HA -0.033 4.318 4.350 0.000 0.000 0.260 238 E C -0.464 176.181 176.600 0.075 0.000 1.016 238 E CA 0.249 56.680 56.400 0.051 0.000 0.924 238 E CB 0.189 29.911 29.700 0.037 0.000 0.961 238 E HN 0.374 nan 8.360 nan 0.000 0.459 239 E N 4.801 125.063 120.200 0.104 0.000 2.182 239 E HA 0.174 4.524 4.350 0.000 0.000 0.258 239 E C -0.743 175.915 176.600 0.098 0.000 0.879 239 E CA -0.830 55.667 56.400 0.163 0.000 0.754 239 E CB 1.043 30.915 29.700 0.287 0.000 1.162 239 E HN 0.415 nan 8.360 nan 0.000 0.419 240 L N 2.937 124.183 121.223 0.039 0.000 2.453 240 L HA 0.168 4.508 4.340 0.000 0.000 0.272 240 L C 0.561 177.239 176.870 -0.321 0.000 1.182 240 L CA 0.507 55.310 54.840 -0.061 0.000 0.858 240 L CB 0.113 42.179 42.059 0.011 0.000 1.120 240 L HN 0.698 nan 8.230 nan 0.000 0.474 241 M N 5.852 125.162 119.600 -0.483 0.000 2.618 241 M HA 0.305 4.785 4.480 0.000 0.000 0.322 241 M C -0.612 175.478 176.300 -0.350 0.000 1.471 241 M CA -0.173 54.515 55.300 -1.020 0.000 1.450 241 M CB -0.191 32.114 32.600 -0.492 0.000 1.444 241 M HN 0.441 nan 8.290 nan 0.000 0.471 242 V N 0.868 120.563 119.914 -0.365 0.000 3.078 242 V HA 0.564 4.684 4.120 0.000 0.000 0.311 242 V C -0.282 175.780 176.094 -0.054 0.000 1.138 242 V CA -0.948 61.312 62.300 -0.066 0.000 1.007 242 V CB 1.948 33.858 31.823 0.145 0.000 1.045 242 V HN 0.745 nan 8.190 nan 0.000 0.432 243 D N 2.173 122.568 120.400 -0.009 0.000 2.723 243 D HA -0.152 4.488 4.640 0.000 0.000 0.236 243 D C 0.231 176.269 176.300 -0.436 0.000 1.138 243 D CA 1.312 55.312 54.000 0.001 0.000 0.676 243 D CB -0.777 40.014 40.800 -0.016 0.000 1.069 243 D HN 1.067 nan 8.370 nan 0.000 0.430 244 N N 0.436 118.842 118.700 -0.489 0.000 2.802 244 N HA 0.050 4.790 4.740 0.000 0.000 0.288 244 N C -0.044 175.116 175.510 -0.584 0.000 1.268 244 N CA -0.512 51.870 53.050 -1.113 0.000 1.035 244 N CB -0.448 37.596 38.487 -0.739 0.000 1.353 244 N HN 0.429 nan 8.380 nan 0.000 0.522 245 W N -0.557 120.571 121.300 -0.286 0.000 2.761 245 W HA 0.547 5.207 4.660 0.000 0.000 0.340 245 W C -0.524 176.136 176.519 0.234 0.000 1.072 245 W CA -1.080 56.325 57.345 0.101 0.000 1.215 245 W CB 0.792 30.300 29.460 0.080 0.000 1.420 245 W HN -0.139 nan 8.180 nan 0.000 0.519 246 R N 3.028 123.796 120.500 0.446 0.000 2.368 246 R HA 0.434 4.774 4.340 0.000 0.000 0.302 246 R C -2.278 174.180 176.300 0.262 0.000 1.002 246 R CA -1.552 54.687 56.100 0.231 0.000 0.929 246 R CB 1.345 31.782 30.300 0.228 0.000 1.073 246 R HN 0.105 nan 8.270 nan 0.000 0.464 247 P HA 0.039 nan 4.420 nan 0.000 0.272 247 P C -1.076 176.263 177.300 0.065 0.000 1.230 247 P CA -0.197 63.026 63.100 0.205 0.000 0.788 247 P CB 0.655 32.408 31.700 0.090 0.000 0.949 248 A N 2.458 125.299 122.820 0.034 0.000 2.540 248 A HA 0.103 4.423 4.320 0.000 0.000 0.239 248 A C 0.314 177.868 177.584 -0.049 0.000 1.061 248 A CA 0.223 52.231 52.037 -0.048 0.000 0.758 248 A CB -0.434 18.530 19.000 -0.059 0.000 0.991 248 A HN 0.409 nan 8.150 nan 0.000 0.502 249 Q N 1.290 121.050 119.800 -0.067 0.000 2.215 249 Q HA 0.464 4.804 4.340 0.000 0.000 0.256 249 Q C -2.464 173.504 176.000 -0.054 0.000 0.972 249 Q CA -2.112 53.662 55.803 -0.047 0.000 0.889 249 Q CB 0.333 29.057 28.738 -0.023 0.000 1.281 249 Q HN 0.502 nan 8.270 nan 0.000 0.456 250 P HA -0.026 nan 4.420 nan 0.000 0.264 250 P C 0.574 177.851 177.300 -0.037 0.000 1.193 250 P CA -0.148 62.929 63.100 -0.038 0.000 0.763 250 P CB 0.487 32.172 31.700 -0.026 0.000 0.810 251 L N 3.814 125.004 121.223 -0.054 0.000 2.141 251 L HA -0.134 4.206 4.340 0.000 0.000 0.209 251 L C 1.268 178.130 176.870 -0.014 0.000 1.094 251 L CA 1.592 56.397 54.840 -0.057 0.000 0.763 251 L CB -0.828 41.181 42.059 -0.082 0.000 0.908 251 L HN 0.466 nan 8.230 nan 0.000 0.437 252 K N -1.062 119.331 120.400 -0.011 0.000 1.791 252 K HA -0.351 3.969 4.320 0.000 0.000 0.140 252 K C 0.688 177.293 176.600 0.009 0.000 1.312 252 K CA 1.789 58.078 56.287 0.003 0.000 0.382 252 K CB -1.518 30.991 32.500 0.014 0.000 0.635 252 K HN 0.355 nan 8.250 nan 0.000 0.838 253 N N 2.600 121.313 118.700 0.022 0.000 2.346 253 N HA 0.051 4.791 4.740 0.000 0.000 0.225 253 N C -0.227 175.306 175.510 0.038 0.000 1.144 253 N CA 0.113 53.178 53.050 0.026 0.000 0.837 253 N CB 0.266 38.770 38.487 0.028 0.000 1.069 253 N HN 0.180 nan 8.380 nan 0.000 0.487 254 R N 0.375 120.901 120.500 0.044 0.000 2.674 254 R HA 0.330 4.670 4.340 0.000 0.000 0.266 254 R C -0.136 176.192 176.300 0.046 0.000 1.016 254 R CA -0.490 55.651 56.100 0.069 0.000 1.062 254 R CB 1.495 31.867 30.300 0.119 0.000 1.142 254 R HN 0.097 nan 8.270 nan 0.000 0.517 255 Q N 1.717 121.557 119.800 0.067 0.000 2.353 255 Q HA 0.410 4.750 4.340 0.000 0.000 0.268 255 Q C -1.193 174.858 176.000 0.085 0.000 1.045 255 Q CA -0.620 55.213 55.803 0.050 0.000 0.811 255 Q CB 1.558 30.323 28.738 0.044 0.000 1.305 255 Q HN 0.529 nan 8.270 nan 0.000 0.447 256 I N 3.544 124.147 120.570 0.055 0.000 2.353 256 I HA 0.329 4.500 4.170 0.000 0.000 0.293 256 I C -0.229 175.963 176.117 0.125 0.000 0.992 256 I CA -0.525 60.840 61.300 0.109 0.000 1.268 256 I CB 1.294 39.294 38.000 -0.000 0.000 1.387 256 I HN 0.451 nan 8.210 nan 0.000 0.478 257 K N 4.848 125.349 120.400 0.169 0.000 2.156 257 K HA 0.771 5.091 4.320 0.000 0.000 0.254 257 K C -0.667 175.987 176.600 0.090 0.000 0.950 257 K CA -0.667 55.673 56.287 0.088 0.000 0.849 257 K CB 2.210 34.736 32.500 0.044 0.000 1.100 257 K HN 0.678 nan 8.250 nan 0.000 0.434 258 A N 0.710 123.480 122.820 -0.084 0.000 2.337 258 A HA 0.295 4.615 4.320 0.000 0.000 0.329 258 A C 0.595 177.878 177.584 -0.502 0.000 1.146 258 A CA -0.634 51.169 52.037 -0.390 0.000 0.800 258 A CB 1.034 19.631 19.000 -0.671 0.000 1.220 258 A HN 0.766 nan 8.150 nan 0.000 0.472 259 S N 0.537 115.836 115.700 -0.669 0.000 2.575 259 S HA 0.332 4.802 4.470 0.000 0.000 0.215 259 S C 0.046 174.614 174.600 -0.053 0.000 0.966 259 S CA 0.052 57.957 58.200 -0.491 0.000 0.911 259 S CB -0.801 61.782 63.200 -1.029 0.000 0.780 259 S HN 1.045 nan 8.310 nan 0.000 0.514 260 F N -0.520 119.394 119.950 -0.060 0.000 2.588 260 F HA 0.772 5.299 4.527 0.001 0.000 0.314 260 F C -0.248 175.499 175.800 -0.087 0.000 1.069 260 F CA -1.579 56.381 58.000 -0.067 0.000 0.931 260 F CB 1.082 39.970 39.000 -0.187 0.000 1.260 260 F HN -0.327 nan 8.300 nan 0.000 0.465 261 K N 0.000 120.288 120.400 -0.187 0.000 2.780 261 K HA 0.000 4.320 4.320 0.000 0.000 0.191 261 K CA 0.000 56.075 56.287 -0.353 0.000 0.838 261 K CB 0.000 32.206 32.500 -0.490 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543