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 1cny_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 YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASF 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 0.000 175.316 175.328 -0.020 0.000 0.993 4 H CA 0.000 56.032 56.048 -0.026 0.000 1.023 4 H CB 0.000 29.741 29.762 -0.035 0.000 1.292 5 W N 1.637 122.996 121.300 0.098 0.000 2.274 5 W HA 0.425 5.099 4.660 0.024 0.000 0.345 5 W C -0.445 176.029 176.519 -0.076 0.000 1.265 5 W CA 0.674 58.006 57.345 -0.021 0.000 1.293 5 W CB -0.257 29.009 29.460 -0.324 0.000 1.175 5 W HN 0.710 nan 8.180 nan 0.000 0.577 6 G N 2.091 111.018 108.800 0.212 0.000 2.664 6 G HA2 0.399 4.349 3.960 -0.018 0.000 0.303 6 G HA3 0.399 4.349 3.960 -0.018 0.000 0.303 6 G C -1.719 173.101 174.900 -0.134 0.000 1.243 6 G CA -0.725 44.257 45.100 -0.198 0.000 0.826 6 G HN 0.483 nan 8.290 nan 0.000 0.498 7 Y N 0.595 120.853 120.300 -0.070 0.000 2.588 7 Y HA 0.435 4.966 4.550 -0.031 0.000 0.247 7 Y C 1.695 177.536 175.900 -0.100 0.000 1.157 7 Y CA -0.219 57.853 58.100 -0.047 0.000 1.215 7 Y CB 0.887 39.331 38.460 -0.026 0.000 1.245 7 Y HN 0.654 nan 8.280 nan 0.000 0.534 8 G N 0.408 109.200 108.800 -0.013 0.000 2.653 8 G HA2 0.048 3.997 3.960 -0.018 0.000 0.265 8 G HA3 0.048 3.997 3.960 -0.018 0.000 0.265 8 G C 0.760 175.637 174.900 -0.038 0.000 1.237 8 G CA -0.408 44.688 45.100 -0.007 0.000 0.946 8 G HN 0.247 nan 8.290 nan 0.000 0.522 9 K N -1.463 118.888 120.400 -0.081 0.000 2.439 9 K HA 0.009 4.318 4.320 -0.018 0.000 0.197 9 K C 1.620 177.986 176.600 -0.391 0.000 1.041 9 K CA 0.938 57.095 56.287 -0.217 0.000 0.970 9 K CB -0.042 32.276 32.500 -0.304 0.000 0.773 9 K HN 0.683 nan 8.250 nan 0.000 0.479 10 H N -1.281 117.730 119.070 -0.099 0.000 2.639 10 H HA 0.092 4.635 4.556 -0.021 0.000 0.267 10 H C 0.629 175.632 175.328 -0.541 0.000 0.958 10 H CA 0.733 56.601 56.048 -0.300 0.000 1.221 10 H CB 0.501 30.155 29.762 -0.180 0.000 1.446 10 H HN 0.283 nan 8.280 nan 0.000 0.512 11 N N 0.059 118.667 118.700 -0.152 0.000 2.197 11 N HA 0.098 4.828 4.740 -0.018 0.000 0.228 11 N C 0.712 176.325 175.510 0.172 0.000 1.212 11 N CA 0.190 53.224 53.050 -0.026 0.000 0.883 11 N CB 0.023 38.524 38.487 0.022 0.000 1.107 11 N HN 0.132 nan 8.380 nan 0.000 0.519 12 G N 1.566 110.405 108.800 0.066 0.000 2.699 12 G HA2 0.210 4.159 3.960 -0.018 0.000 0.246 12 G HA3 0.210 4.159 3.960 -0.018 0.000 0.246 12 G C -1.439 173.226 174.900 -0.392 0.000 1.219 12 G CA -0.841 44.224 45.100 -0.058 0.000 0.866 12 G HN -0.026 nan 8.290 nan 0.000 0.572 13 P HA -0.175 nan 4.420 nan 0.000 0.217 13 P C 1.785 178.650 177.300 -0.725 0.000 1.148 13 P CA 1.628 63.742 63.100 -1.642 0.000 0.834 13 P CB 0.137 31.098 31.700 -1.232 0.000 0.783 14 E N -1.355 118.609 120.200 -0.393 0.000 2.401 14 E HA -0.215 4.124 4.350 -0.018 0.000 0.199 14 E C 1.166 177.652 176.600 -0.190 0.000 1.023 14 E CA 1.297 57.544 56.400 -0.256 0.000 0.859 14 E CB -1.031 28.489 29.700 -0.299 0.000 0.780 14 E HN 0.501 nan 8.360 nan 0.000 0.523 15 H N -1.753 117.280 119.070 -0.062 0.000 2.740 15 H HA 0.065 4.611 4.556 -0.016 0.000 0.265 15 H C 1.047 176.424 175.328 0.080 0.000 0.978 15 H CA -0.108 55.937 56.048 -0.005 0.000 1.198 15 H CB 0.040 29.819 29.762 0.028 0.000 1.467 15 H HN 0.174 nan 8.280 nan 0.000 0.511 16 W N 2.066 123.439 121.300 0.123 0.000 2.331 16 W HA -0.170 4.479 4.660 -0.018 0.000 0.291 16 W C 2.428 179.021 176.519 0.122 0.000 1.214 16 W CA 1.545 58.972 57.345 0.137 0.000 1.228 16 W CB -1.199 28.300 29.460 0.065 0.000 1.135 16 W HN 0.576 nan 8.180 nan 0.000 0.537 17 H N -0.927 118.321 119.070 0.297 0.000 2.457 17 H HA -0.050 4.496 4.556 -0.017 0.000 0.297 17 H C 1.858 177.252 175.328 0.110 0.000 1.092 17 H CA 1.889 58.042 56.048 0.175 0.000 1.309 17 H CB -0.734 29.083 29.762 0.091 0.000 1.382 17 H HN 0.037 nan 8.280 nan 0.000 0.535 18 K N -0.031 120.081 120.400 -0.480 0.000 2.097 18 K HA -0.105 4.204 4.320 -0.018 0.000 0.205 18 K C 1.230 177.721 176.600 -0.180 0.000 1.050 18 K CA 1.528 57.628 56.287 -0.311 0.000 0.938 18 K CB 0.156 32.473 32.500 -0.305 0.000 0.718 18 K HN 0.464 nan 8.250 nan 0.000 0.442 19 D N -0.967 119.304 120.400 -0.215 0.000 2.355 19 D HA 0.035 4.664 4.640 -0.018 0.000 0.206 19 D C -0.369 175.448 176.300 -0.805 0.000 1.010 19 D CA 0.587 54.281 54.000 -0.510 0.000 0.875 19 D CB 0.538 40.964 40.800 -0.623 0.000 0.966 19 D HN 0.021 nan 8.370 nan 0.000 0.512 20 F N 0.423 120.372 119.950 -0.003 0.000 2.564 20 F HA 0.314 4.829 4.527 -0.020 0.000 0.361 20 F C -1.884 173.947 175.800 0.052 0.000 1.161 20 F CA -2.089 55.908 58.000 -0.005 0.000 1.198 20 F CB 1.755 40.712 39.000 -0.071 0.000 1.424 20 F HN -0.244 nan 8.300 nan 0.000 0.517 21 P HA -0.171 nan 4.420 nan 0.000 0.219 21 P C 1.966 179.347 177.300 0.135 0.000 1.146 21 P CA 1.245 64.425 63.100 0.133 0.000 0.808 21 P CB 0.432 32.176 31.700 0.074 0.000 0.779 22 I N -1.059 119.592 120.570 0.134 0.000 3.083 22 I HA -0.187 3.972 4.170 -0.018 0.000 0.273 22 I C 1.806 177.991 176.117 0.114 0.000 1.297 22 I CA 0.433 61.796 61.300 0.105 0.000 1.452 22 I CB -0.186 37.867 38.000 0.087 0.000 1.078 22 I HN -0.091 nan 8.210 nan 0.000 0.484 23 A N 0.626 123.545 122.820 0.165 0.000 2.032 23 A HA -0.204 4.105 4.320 -0.018 0.000 0.221 23 A C 1.902 179.555 177.584 0.116 0.000 1.165 23 A CA 1.449 53.595 52.037 0.182 0.000 0.645 23 A CB -0.262 18.910 19.000 0.288 0.000 0.807 23 A HN 0.456 nan 8.150 nan 0.000 0.453 24 K N -0.141 120.313 120.400 0.090 0.000 2.514 24 K HA 0.238 4.548 4.320 -0.018 0.000 0.207 24 K C 0.824 177.446 176.600 0.037 0.000 1.035 24 K CA 0.191 56.500 56.287 0.037 0.000 1.113 24 K CB 0.577 33.077 32.500 0.001 0.000 0.846 24 K HN 0.349 nan 8.250 nan 0.000 0.491 25 G N 1.201 110.033 108.800 0.053 0.000 2.611 25 G HA2 -0.036 3.913 3.960 -0.018 0.000 0.273 25 G HA3 -0.036 3.913 3.960 -0.018 0.000 0.273 25 G C 0.612 175.539 174.900 0.045 0.000 1.305 25 G CA -0.310 44.820 45.100 0.049 0.000 1.010 25 G HN 0.066 nan 8.290 nan 0.000 0.509 26 E N -0.545 119.683 120.200 0.047 0.000 2.435 26 E HA -0.021 4.318 4.350 -0.018 0.000 0.195 26 E C 1.154 177.797 176.600 0.072 0.000 1.029 26 E CA 0.422 56.852 56.400 0.050 0.000 0.865 26 E CB 0.197 29.924 29.700 0.046 0.000 0.833 26 E HN 0.641 nan 8.360 nan 0.000 0.510 27 R N 0.646 121.199 120.500 0.088 0.000 2.638 27 R HA 0.282 4.612 4.340 -0.018 0.000 0.261 27 R C -0.312 176.082 176.300 0.156 0.000 1.515 27 R CA -0.378 55.801 56.100 0.132 0.000 1.623 27 R CB 0.411 30.790 30.300 0.132 0.000 1.347 27 R HN -0.225 nan 8.270 nan 0.000 0.705 28 Q N 0.803 120.685 119.800 0.137 0.000 2.266 28 Q HA 0.430 4.759 4.340 -0.018 0.000 0.261 28 Q C -0.580 175.497 176.000 0.128 0.000 0.985 28 Q CA -0.715 55.164 55.803 0.128 0.000 0.873 28 Q CB 2.089 30.877 28.738 0.083 0.000 1.306 28 Q HN 0.521 nan 8.270 nan 0.000 0.447 29 S N 1.483 117.244 115.700 0.102 0.000 3.542 29 S HA -0.051 4.408 4.470 -0.018 0.000 0.793 29 S C -2.560 171.992 174.600 -0.079 0.000 0.495 29 S CA -0.527 57.680 58.200 0.011 0.000 1.474 29 S CB -0.403 62.891 63.200 0.156 0.000 0.927 29 S HN 0.517 nan 8.310 nan 0.000 1.064 30 P HA 0.789 nan 4.420 nan 0.000 0.284 30 P C -0.523 176.577 177.300 -0.332 0.000 1.287 30 P CA -0.638 62.106 63.100 -0.593 0.000 0.824 30 P CB 1.362 32.542 31.700 -0.866 0.000 1.180 31 V N -3.513 116.186 119.914 -0.359 0.000 3.181 31 V HA 0.602 4.711 4.120 -0.018 0.000 0.308 31 V C -1.016 174.983 176.094 -0.158 0.000 1.214 31 V CA -1.083 61.073 62.300 -0.239 0.000 1.053 31 V CB 1.569 33.172 31.823 -0.366 0.000 1.069 31 V HN 0.481 nan 8.190 nan 0.000 0.441 32 D N 0.753 121.063 120.400 -0.151 0.000 2.225 32 D HA 0.468 5.098 4.640 -0.018 0.000 0.248 32 D C -0.394 175.791 176.300 -0.190 0.000 1.096 32 D CA -0.299 53.626 54.000 -0.125 0.000 0.863 32 D CB 1.119 41.855 40.800 -0.105 0.000 1.156 32 D HN 0.675 nan 8.370 nan 0.000 0.450 33 I N 3.364 123.799 120.570 -0.226 0.000 2.291 33 I HA 0.130 4.289 4.170 -0.018 0.000 0.290 33 I C -0.054 175.862 176.117 -0.334 0.000 1.050 33 I CA -0.592 60.471 61.300 -0.395 0.000 1.245 33 I CB 0.871 38.442 38.000 -0.715 0.000 1.405 33 I HN 0.380 nan 8.210 nan 0.000 0.478 34 D N 5.301 125.554 120.400 -0.245 0.000 2.365 34 D HA 0.032 4.661 4.640 -0.018 0.000 0.237 34 D C 1.372 177.586 176.300 -0.144 0.000 1.190 34 D CA -0.281 53.639 54.000 -0.134 0.000 0.867 34 D CB 1.301 42.062 40.800 -0.064 0.000 1.050 34 D HN 0.650 nan 8.370 nan 0.000 0.491 35 T N 1.248 115.712 114.554 -0.150 0.000 2.951 35 T HA -0.148 4.191 4.350 -0.018 0.000 0.268 35 T C 1.479 176.072 174.700 -0.178 0.000 1.073 35 T CA 0.943 62.972 62.100 -0.119 0.000 1.134 35 T CB -0.252 68.587 68.868 -0.049 0.000 0.884 35 T HN 0.459 nan 8.240 nan 0.000 0.479 36 H N 0.467 119.556 119.070 0.031 0.000 2.436 36 H HA 0.129 4.674 4.556 -0.018 0.000 0.294 36 H C 1.997 177.335 175.328 0.017 0.000 1.048 36 H CA 1.512 57.577 56.048 0.029 0.000 1.353 36 H CB -0.141 29.631 29.762 0.016 0.000 1.414 36 H HN 0.394 nan 8.280 nan 0.000 0.536 37 T N 0.576 115.185 114.554 0.093 0.000 3.065 37 T HA 0.257 4.596 4.350 -0.018 0.000 0.252 37 T C 0.876 175.591 174.700 0.024 0.000 1.099 37 T CA 0.111 62.240 62.100 0.048 0.000 1.063 37 T CB -0.100 68.782 68.868 0.025 0.000 0.948 37 T HN 0.305 nan 8.240 nan 0.000 0.506 38 A N 1.908 124.736 122.820 0.014 0.000 2.462 38 A HA 0.384 4.693 4.320 -0.018 0.000 0.243 38 A C 0.461 178.071 177.584 0.042 0.000 1.076 38 A CA -0.052 52.004 52.037 0.030 0.000 0.773 38 A CB 0.248 19.290 19.000 0.071 0.000 1.010 38 A HN 0.002 nan 8.150 nan 0.000 0.493 39 K N 2.116 122.541 120.400 0.041 0.000 2.262 39 K HA 0.160 4.470 4.320 -0.018 0.000 0.282 39 K C -1.068 175.536 176.600 0.005 0.000 1.066 39 K CA -0.335 55.971 56.287 0.031 0.000 0.901 39 K CB 0.428 32.940 32.500 0.019 0.000 1.089 39 K HN 0.641 nan 8.250 nan 0.000 0.476 40 Y N 3.513 123.758 120.300 -0.091 0.000 2.605 40 Y HA 0.014 4.553 4.550 -0.018 0.000 0.336 40 Y C -0.250 175.600 175.900 -0.084 0.000 1.111 40 Y CA -0.012 58.006 58.100 -0.138 0.000 1.422 40 Y CB 0.355 38.738 38.460 -0.129 0.000 1.193 40 Y HN 0.452 nan 8.280 nan 0.000 0.526 41 D N 8.757 128.712 120.400 -0.743 0.000 2.462 41 D HA 0.317 4.946 4.640 -0.018 0.000 0.245 41 D C -2.348 173.459 176.300 -0.821 0.000 1.122 41 D CA -2.597 51.059 54.000 -0.573 0.000 0.864 41 D CB 2.023 42.667 40.800 -0.260 0.000 1.098 41 D HN 0.314 nan 8.370 nan 0.000 0.541 42 P HA -0.034 nan 4.420 nan 0.000 0.229 42 P C 1.052 178.232 177.300 -0.201 0.000 1.160 42 P CA 0.571 63.400 63.100 -0.452 0.000 0.777 42 P CB 0.228 31.848 31.700 -0.133 0.000 0.814 43 S N -1.787 113.808 115.700 -0.174 0.000 2.527 43 S HA 0.053 4.512 4.470 -0.018 0.000 0.222 43 S C 0.760 175.320 174.600 -0.067 0.000 0.985 43 S CA -0.081 58.066 58.200 -0.087 0.000 0.921 43 S CB -0.878 62.283 63.200 -0.065 0.000 0.772 43 S HN -0.064 nan 8.310 nan 0.000 0.529 44 L N 3.033 124.197 121.223 -0.098 0.000 2.410 44 L HA 0.390 4.719 4.340 -0.018 0.000 0.273 44 L C 0.055 176.932 176.870 0.011 0.000 1.144 44 L CA 0.218 55.041 54.840 -0.027 0.000 0.863 44 L CB 0.388 42.415 42.059 -0.052 0.000 1.140 44 L HN 0.155 nan 8.230 nan 0.000 0.463 45 K N 5.496 125.928 120.400 0.053 0.000 2.107 45 K HA 0.412 4.721 4.320 -0.018 0.000 0.251 45 K C -2.253 174.416 176.600 0.115 0.000 1.012 45 K CA -1.424 54.894 56.287 0.053 0.000 0.920 45 K CB -0.002 32.511 32.500 0.022 0.000 1.033 45 K HN 0.394 nan 8.250 nan 0.000 0.478 46 P HA 0.044 nan 4.420 nan 0.000 0.271 46 P C -0.685 176.640 177.300 0.042 0.000 1.216 46 P CA -0.105 63.052 63.100 0.094 0.000 0.776 46 P CB 0.416 32.139 31.700 0.038 0.000 0.881 47 L N 1.490 122.732 121.223 0.031 0.000 2.439 47 L HA 0.227 4.556 4.340 -0.018 0.000 0.269 47 L C 0.968 177.765 176.870 -0.122 0.000 1.179 47 L CA 0.311 55.074 54.840 -0.129 0.000 0.828 47 L CB 0.386 42.308 42.059 -0.227 0.000 1.106 47 L HN 0.374 nan 8.230 nan 0.000 0.467 48 S N 2.155 117.759 115.700 -0.160 0.000 2.667 48 S HA 0.470 4.930 4.470 -0.018 0.000 0.304 48 S C -0.710 173.759 174.600 -0.218 0.000 1.135 48 S CA -0.592 57.518 58.200 -0.150 0.000 1.125 48 S CB 0.743 63.877 63.200 -0.111 0.000 0.996 48 S HN 0.280 nan 8.310 nan 0.000 0.474 49 V N 5.137 124.889 119.914 -0.270 0.000 2.347 49 V HA 0.468 4.577 4.120 -0.018 0.000 0.280 49 V C -0.261 175.607 176.094 -0.376 0.000 1.021 49 V CA -0.502 61.528 62.300 -0.451 0.000 0.847 49 V CB 1.502 32.972 31.823 -0.588 0.000 0.990 49 V HN 0.878 nan 8.190 nan 0.000 0.444 50 S N 5.537 121.059 115.700 -0.296 0.000 2.532 50 S HA 0.457 4.916 4.470 -0.018 0.000 0.256 50 S C -0.432 174.206 174.600 0.062 0.000 1.298 50 S CA -0.435 57.700 58.200 -0.108 0.000 1.166 50 S CB 0.223 63.400 63.200 -0.039 0.000 1.022 50 S HN 0.640 nan 8.310 nan 0.000 0.480 51 Y N 1.725 122.005 120.300 -0.034 0.000 2.584 51 Y HA 0.137 4.678 4.550 -0.015 0.000 0.254 51 Y C 1.727 177.615 175.900 -0.019 0.000 1.177 51 Y CA -1.665 56.413 58.100 -0.037 0.000 1.216 51 Y CB -0.338 38.088 38.460 -0.056 0.000 1.172 51 Y HN 0.577 nan 8.280 nan 0.000 0.529 52 D N -0.203 120.269 120.400 0.119 0.000 2.144 52 D HA -0.228 4.401 4.640 -0.018 0.000 0.199 52 D C 1.241 177.581 176.300 0.068 0.000 0.984 52 D CA 1.119 55.160 54.000 0.067 0.000 0.834 52 D CB 0.065 40.884 40.800 0.032 0.000 0.955 52 D HN 0.258 nan 8.370 nan 0.000 0.465 53 Q N 0.398 120.245 119.800 0.077 0.000 2.246 53 Q HA 0.365 4.694 4.340 -0.018 0.000 0.202 53 Q C -0.264 175.792 176.000 0.094 0.000 0.883 53 Q CA -0.217 55.630 55.803 0.072 0.000 0.952 53 Q CB 0.334 29.107 28.738 0.058 0.000 1.078 53 Q HN 0.372 nan 8.270 nan 0.000 0.493 54 A N -0.021 122.867 122.820 0.114 0.000 2.540 54 A HA 0.264 4.573 4.320 -0.018 0.000 0.239 54 A C -0.128 177.600 177.584 0.240 0.000 1.061 54 A CA 0.347 52.482 52.037 0.163 0.000 0.758 54 A CB 0.295 19.360 19.000 0.108 0.000 0.991 54 A HN 0.232 nan 8.150 nan 0.000 0.502 55 T N 2.621 117.365 114.554 0.316 0.000 3.060 55 T HA 0.412 4.751 4.350 -0.018 0.000 0.367 55 T C 0.287 175.091 174.700 0.173 0.000 1.229 55 T CA 0.006 62.231 62.100 0.209 0.000 1.104 55 T CB 0.232 69.178 68.868 0.129 0.000 1.083 55 T HN 0.949 nan 8.240 nan 0.000 0.524 56 S N 3.215 118.935 115.700 0.033 0.000 2.580 56 S HA 0.518 4.977 4.470 -0.018 0.000 0.274 56 S C 0.762 175.268 174.600 -0.157 0.000 1.329 56 S CA -0.701 57.281 58.200 -0.364 0.000 1.036 56 S CB 0.813 63.831 63.200 -0.303 0.000 0.919 56 S HN 0.569 nan 8.310 nan 0.000 0.515 57 L N 0.892 122.011 121.223 -0.173 0.000 2.638 57 L HA 0.422 4.751 4.340 -0.018 0.000 0.195 57 L C 0.652 177.505 176.870 -0.028 0.000 1.065 57 L CA -0.242 54.555 54.840 -0.072 0.000 0.859 57 L CB 0.076 42.098 42.059 -0.063 0.000 1.269 57 L HN 0.868 nan 8.230 nan 0.000 0.484 58 R N -0.443 120.025 120.500 -0.053 0.000 2.728 58 R HA 0.611 4.940 4.340 -0.018 0.000 0.274 58 R C -1.472 174.751 176.300 -0.128 0.000 1.030 58 R CA -0.642 55.448 56.100 -0.017 0.000 0.876 58 R CB 1.651 31.925 30.300 -0.043 0.000 1.259 58 R HN -0.013 nan 8.270 nan 0.000 0.468 59 I N 1.070 121.533 120.570 -0.178 0.000 2.545 59 I HA 0.656 4.815 4.170 -0.018 0.000 0.292 59 I C -1.775 174.225 176.117 -0.194 0.000 1.040 59 I CA -1.399 59.703 61.300 -0.329 0.000 1.068 59 I CB 1.928 39.526 38.000 -0.670 0.000 1.251 59 I HN 0.696 nan 8.210 nan 0.000 0.424 60 L N 7.685 128.821 121.223 -0.145 0.000 2.436 60 L HA 0.534 4.863 4.340 -0.018 0.000 0.268 60 L C -1.345 175.496 176.870 -0.049 0.000 0.974 60 L CA -0.330 54.452 54.840 -0.095 0.000 0.826 60 L CB 1.750 43.755 42.059 -0.090 0.000 1.291 60 L HN 0.656 nan 8.230 nan 0.000 0.406 61 N N 2.675 121.346 118.700 -0.048 0.000 2.414 61 N HA 0.182 4.911 4.740 -0.018 0.000 0.256 61 N C -0.216 175.254 175.510 -0.067 0.000 1.029 61 N CA -0.198 52.842 53.050 -0.017 0.000 0.948 61 N CB 0.848 39.328 38.487 -0.011 0.000 1.102 61 N HN 0.766 nan 8.380 nan 0.000 0.496 62 N N 2.970 121.589 118.700 -0.135 0.000 2.203 62 N HA 0.184 4.913 4.740 -0.018 0.000 0.207 62 N C 0.997 176.340 175.510 -0.278 0.000 1.130 62 N CA 0.273 53.191 53.050 -0.219 0.000 0.861 62 N CB 0.206 38.518 38.487 -0.292 0.000 1.005 62 N HN 0.660 nan 8.380 nan 0.000 0.507 63 G N 0.573 109.279 108.800 -0.156 0.000 2.213 63 G HA2 -0.317 3.632 3.960 -0.018 0.000 0.236 63 G HA3 -0.317 3.632 3.960 -0.018 0.000 0.236 63 G C 0.671 175.664 174.900 0.154 0.000 0.991 63 G CA 0.522 45.617 45.100 -0.007 0.000 0.629 63 G HN 0.706 nan 8.290 nan 0.000 0.517 64 H N -1.220 117.958 119.070 0.179 0.000 3.457 64 H HA 0.721 5.285 4.556 0.013 0.000 0.255 64 H C 0.824 176.313 175.328 0.268 0.000 1.082 64 H CA 1.000 57.248 56.048 0.334 0.000 1.189 64 H CB 0.347 30.231 29.762 0.204 0.000 1.511 64 H HN 1.423 nan 8.280 nan 0.000 0.527 65 A N 1.136 123.962 122.820 0.010 0.000 2.483 65 A HA 0.500 4.809 4.320 -0.018 0.000 0.306 65 A C -2.001 175.629 177.584 0.076 0.000 1.137 65 A CA -0.673 51.389 52.037 0.042 0.000 0.626 65 A CB 0.603 19.601 19.000 -0.003 0.000 1.352 65 A HN 0.230 nan 8.150 nan 0.000 0.508 66 F N 0.088 120.106 119.950 0.115 0.000 2.520 66 F HA 0.769 5.272 4.527 -0.039 0.000 0.322 66 F C -0.577 175.209 175.800 -0.023 0.000 1.103 66 F CA -0.895 57.085 58.000 -0.034 0.000 0.926 66 F CB 1.311 40.237 39.000 -0.123 0.000 1.154 66 F HN 0.498 nan 8.300 nan 0.000 0.453 67 N N 2.143 120.849 118.700 0.009 0.000 2.321 67 N HA 0.591 5.320 4.740 -0.018 0.000 0.299 67 N C -1.705 173.666 175.510 -0.231 0.000 1.048 67 N CA -1.044 51.944 53.050 -0.103 0.000 0.836 67 N CB 2.848 41.291 38.487 -0.073 0.000 1.269 67 N HN 0.427 nan 8.380 nan 0.000 0.486 68 V N 2.146 121.777 119.914 -0.471 0.000 2.350 68 V HA 0.205 4.314 4.120 -0.018 0.000 0.276 68 V C -0.106 175.737 176.094 -0.419 0.000 1.028 68 V CA -0.487 61.428 62.300 -0.641 0.000 0.860 68 V CB 0.914 32.053 31.823 -1.140 0.000 0.990 68 V HN 0.651 nan 8.190 nan 0.000 0.453 69 E N 4.160 124.163 120.200 -0.328 0.000 2.231 69 E HA 0.592 4.931 4.350 -0.018 0.000 0.277 69 E C -1.336 175.081 176.600 -0.304 0.000 0.999 69 E CA -0.339 55.961 56.400 -0.167 0.000 0.827 69 E CB 1.673 31.305 29.700 -0.113 0.000 1.101 69 E HN 0.505 nan 8.360 nan 0.000 0.393 70 F N 0.804 120.748 119.950 -0.010 0.000 2.522 70 F HA 0.173 4.690 4.527 -0.017 0.000 0.324 70 F C 0.257 176.081 175.800 0.039 0.000 1.077 70 F CA -1.144 56.870 58.000 0.025 0.000 0.944 70 F CB 1.323 40.332 39.000 0.014 0.000 1.175 70 F HN 0.328 nan 8.300 nan 0.000 0.468 71 D N 1.515 122.049 120.400 0.223 0.000 2.339 71 D HA 0.106 4.735 4.640 -0.018 0.000 0.256 71 D C -0.177 176.235 176.300 0.186 0.000 1.214 71 D CA -0.208 53.887 54.000 0.158 0.000 0.877 71 D CB 0.522 41.391 40.800 0.115 0.000 1.111 71 D HN 0.519 nan 8.370 nan 0.000 0.478 72 D N 1.252 121.776 120.400 0.206 0.000 2.670 72 D HA -0.018 4.611 4.640 -0.018 0.000 0.255 72 D C 0.690 177.149 176.300 0.265 0.000 1.286 72 D CA -0.268 53.881 54.000 0.249 0.000 0.830 72 D CB -0.362 40.682 40.800 0.408 0.000 1.065 72 D HN 0.217 nan 8.370 nan 0.000 0.486 73 S N -0.928 114.879 115.700 0.179 0.000 2.522 73 S HA 0.031 4.490 4.470 -0.018 0.000 0.227 73 S C 0.703 175.377 174.600 0.122 0.000 0.986 73 S CA 0.153 58.444 58.200 0.153 0.000 0.929 73 S CB -0.079 63.185 63.200 0.107 0.000 0.769 73 S HN 0.327 nan 8.310 nan 0.000 0.529 74 Q N -0.172 119.686 119.800 0.096 0.000 2.482 74 Q HA 0.309 4.638 4.340 -0.018 0.000 0.286 74 Q C -1.893 174.125 176.000 0.029 0.000 1.007 74 Q CA -0.892 54.945 55.803 0.056 0.000 0.801 74 Q CB 1.082 29.849 28.738 0.048 0.000 1.455 74 Q HN -0.036 nan 8.270 nan 0.000 0.398 75 D N 1.514 121.913 120.400 -0.001 0.000 2.817 75 D HA -0.000 4.629 4.640 -0.018 0.000 0.226 75 D C 0.367 176.672 176.300 0.008 0.000 1.080 75 D CA 0.700 54.686 54.000 -0.024 0.000 1.114 75 D CB 0.184 40.962 40.800 -0.036 0.000 1.159 75 D HN 0.283 nan 8.370 nan 0.000 0.449 76 K N 0.147 120.565 120.400 0.030 0.000 2.067 76 K HA 0.119 4.428 4.320 -0.018 0.000 0.203 76 K C 0.730 177.370 176.600 0.067 0.000 1.048 76 K CA 0.601 56.919 56.287 0.052 0.000 0.954 76 K CB 0.431 32.976 32.500 0.075 0.000 0.737 76 K HN 0.121 nan 8.250 nan 0.000 0.444 77 A N 1.670 124.530 122.820 0.067 0.000 2.323 77 A HA 0.470 4.779 4.320 -0.018 0.000 0.305 77 A C -0.497 177.191 177.584 0.172 0.000 1.275 77 A CA -0.705 51.407 52.037 0.126 0.000 0.804 77 A CB 0.533 19.483 19.000 -0.083 0.000 1.152 77 A HN 0.040 nan 8.150 nan 0.000 0.487 78 V N 0.465 120.500 119.914 0.202 0.000 3.126 78 V HA 0.813 4.922 4.120 -0.018 0.000 0.314 78 V C -0.588 175.559 176.094 0.088 0.000 1.138 78 V CA -1.056 61.330 62.300 0.143 0.000 1.034 78 V CB 1.964 33.803 31.823 0.027 0.000 1.075 78 V HN 0.750 nan 8.190 nan 0.000 0.442 79 L N 2.187 123.418 121.223 0.012 0.000 2.410 79 L HA 0.767 5.096 4.340 -0.018 0.000 0.270 79 L C -0.702 176.088 176.870 -0.134 0.000 0.983 79 L CA -0.416 54.313 54.840 -0.185 0.000 0.822 79 L CB 1.895 43.651 42.059 -0.505 0.000 1.285 79 L HN 1.137 nan 8.230 nan 0.000 0.409 80 K N 2.666 122.969 120.400 -0.162 0.000 2.571 80 K HA 0.856 5.165 4.320 -0.018 0.000 0.289 80 K C -0.234 176.282 176.600 -0.140 0.000 1.028 80 K CA -0.306 55.916 56.287 -0.107 0.000 0.895 80 K CB 1.796 34.266 32.500 -0.051 0.000 1.534 80 K HN 0.705 nan 8.250 nan 0.000 0.421 81 G N -0.482 108.258 108.800 -0.100 0.000 2.632 81 G HA2 0.201 4.150 3.960 -0.018 0.000 0.224 81 G HA3 0.201 4.150 3.960 -0.018 0.000 0.224 81 G C 0.541 175.364 174.900 -0.129 0.000 1.341 81 G CA 0.307 45.354 45.100 -0.089 0.000 0.880 81 G HN 1.846 nan 8.290 nan 0.000 0.566 82 G N -0.881 107.867 108.800 -0.086 0.000 2.574 82 G HA2 0.002 3.951 3.960 -0.018 0.000 0.286 82 G HA3 0.002 3.951 3.960 -0.018 0.000 0.286 82 G C -0.477 174.409 174.900 -0.024 0.000 1.212 82 G CA 1.521 46.566 45.100 -0.093 0.000 0.979 82 G HN 1.620 nan 8.290 nan 0.000 0.557 83 P HA 0.278 nan 4.420 nan 0.000 0.261 83 P C 0.673 177.936 177.300 -0.063 0.000 1.268 83 P CA 0.180 63.267 63.100 -0.022 0.000 0.833 83 P CB 0.023 31.731 31.700 0.012 0.000 1.231 84 L N 0.367 121.518 121.223 -0.120 0.000 2.399 84 L HA 0.402 4.731 4.340 -0.018 0.000 0.266 84 L C 0.352 177.225 176.870 0.005 0.000 1.114 84 L CA -0.336 54.448 54.840 -0.093 0.000 0.804 84 L CB 0.469 42.383 42.059 -0.242 0.000 1.146 84 L HN -0.209 nan 8.230 nan 0.000 0.451 85 D N 1.575 122.027 120.400 0.088 0.000 2.502 85 D HA 0.550 5.179 4.640 -0.018 0.000 0.249 85 D C 0.224 176.586 176.300 0.105 0.000 1.092 85 D CA 0.232 54.272 54.000 0.067 0.000 0.839 85 D CB 2.120 42.946 40.800 0.043 0.000 1.264 85 D HN 0.772 nan 8.370 nan 0.000 0.511 86 G N 1.769 110.592 108.800 0.038 0.000 2.757 86 G HA2 -0.156 3.793 3.960 -0.018 0.000 0.638 86 G HA3 -0.156 3.793 3.960 -0.018 0.000 0.638 86 G C -0.526 174.396 174.900 0.035 0.000 1.344 86 G CA -0.869 44.221 45.100 -0.017 0.000 0.855 86 G HN 0.441 nan 8.290 nan 0.000 0.537 87 T N 0.851 115.363 114.554 -0.070 0.000 2.795 87 T HA 0.600 4.939 4.350 -0.018 0.000 0.282 87 T C -0.878 173.721 174.700 -0.168 0.000 0.980 87 T CA -0.010 62.061 62.100 -0.049 0.000 1.012 87 T CB 1.201 70.008 68.868 -0.102 0.000 0.936 87 T HN 0.501 nan 8.240 nan 0.000 0.457 88 Y N 1.667 121.869 120.300 -0.163 0.000 2.335 88 Y HA 0.470 5.008 4.550 -0.019 0.000 0.338 88 Y C 0.847 176.665 175.900 -0.138 0.000 0.977 88 Y CA -1.130 56.873 58.100 -0.161 0.000 1.114 88 Y CB 1.205 39.607 38.460 -0.096 0.000 1.182 88 Y HN 0.373 nan 8.280 nan 0.000 0.463 89 R N 2.683 123.037 120.500 -0.243 0.000 2.297 89 R HA 0.386 4.715 4.340 -0.018 0.000 0.308 89 R C -0.927 175.307 176.300 -0.110 0.000 1.029 89 R CA -1.073 54.867 56.100 -0.267 0.000 0.929 89 R CB 1.137 31.037 30.300 -0.665 0.000 1.046 89 R HN 0.582 nan 8.270 nan 0.000 0.461 90 L N 4.285 125.460 121.223 -0.079 0.000 2.410 90 L HA 0.133 4.462 4.340 -0.018 0.000 0.273 90 L C 0.479 177.299 176.870 -0.084 0.000 1.152 90 L CA 0.783 55.416 54.840 -0.345 0.000 0.855 90 L CB 0.623 42.356 42.059 -0.544 0.000 1.129 90 L HN 0.799 nan 8.230 nan 0.000 0.463 91 I N 2.112 122.691 120.570 0.014 0.000 3.971 91 I HA 0.195 4.354 4.170 -0.018 0.000 0.303 91 I C -0.472 175.751 176.117 0.177 0.000 1.233 91 I CA -0.012 61.396 61.300 0.179 0.000 1.346 91 I CB 0.330 38.489 38.000 0.265 0.000 1.273 91 I HN 0.903 nan 8.210 nan 0.000 0.448 92 Q N 0.575 120.458 119.800 0.138 0.000 2.647 92 Q HA 0.375 4.704 4.340 -0.018 0.000 0.283 92 Q C -1.277 174.842 176.000 0.198 0.000 0.943 92 Q CA -0.792 55.125 55.803 0.190 0.000 0.813 92 Q CB 1.387 30.173 28.738 0.080 0.000 1.477 92 Q HN 0.149 nan 8.270 nan 0.000 0.393 93 F N -0.801 119.248 119.950 0.165 0.000 2.577 93 F HA 0.930 5.450 4.527 -0.011 0.000 0.318 93 F C -0.809 174.957 175.800 -0.055 0.000 1.065 93 F CA -0.553 57.429 58.000 -0.030 0.000 0.929 93 F CB 1.918 40.869 39.000 -0.082 0.000 1.237 93 F HN 0.859 nan 8.300 nan 0.000 0.468 94 H N -0.231 118.892 119.070 0.087 0.000 2.948 94 H HA 0.638 5.186 4.556 -0.013 0.000 0.315 94 H C -2.276 172.920 175.328 -0.220 0.000 1.360 94 H CA -1.126 54.856 56.048 -0.110 0.000 1.125 94 H CB 1.775 31.501 29.762 -0.060 0.000 1.844 94 H HN 0.682 nan 8.280 nan 0.000 0.529 95 F N -0.372 119.543 119.950 -0.058 0.000 2.640 95 F HA 0.480 4.992 4.527 -0.025 0.000 0.324 95 F C -0.039 175.793 175.800 0.055 0.000 1.077 95 F CA -0.666 57.391 58.000 0.095 0.000 0.965 95 F CB 2.051 41.200 39.000 0.248 0.000 1.351 95 F HN 0.436 nan 8.300 nan 0.000 0.487 96 H N 0.236 119.666 119.070 0.599 0.000 2.689 96 H HA 0.327 4.876 4.556 -0.012 0.000 0.346 96 H C -1.545 174.114 175.328 0.551 0.000 1.037 96 H CA -0.877 55.390 56.048 0.365 0.000 1.234 96 H CB 1.924 31.887 29.762 0.335 0.000 1.572 96 H HN 0.794 nan 8.280 nan 0.000 0.524 97 W N 1.942 123.501 121.300 0.432 0.000 3.038 97 W HA 0.719 5.357 4.660 -0.037 0.000 0.347 97 W C -0.729 176.008 176.519 0.364 0.000 1.219 97 W CA -1.351 56.207 57.345 0.354 0.000 1.142 97 W CB 0.556 30.236 29.460 0.366 0.000 1.484 97 W HN 0.661 nan 8.180 nan 0.000 0.586 98 G N -0.270 108.813 108.800 0.471 0.000 2.667 98 G HA2 0.426 4.375 3.960 -0.018 0.000 0.310 98 G HA3 0.426 4.375 3.960 -0.018 0.000 0.310 98 G C 0.284 175.401 174.900 0.362 0.000 1.259 98 G CA -0.407 44.923 45.100 0.383 0.000 1.019 98 G HN 0.878 nan 8.290 nan 0.000 0.496 99 S N -1.303 114.567 115.700 0.283 0.000 2.425 99 S HA 0.174 4.633 4.470 -0.018 0.000 0.225 99 S C 0.696 175.399 174.600 0.170 0.000 1.024 99 S CA 0.426 58.758 58.200 0.220 0.000 0.951 99 S CB -0.146 63.162 63.200 0.181 0.000 0.796 99 S HN 0.191 nan 8.310 nan 0.000 0.498 100 L N 1.666 122.983 121.223 0.157 0.000 2.301 100 L HA 0.547 4.876 4.340 -0.018 0.000 0.264 100 L C 0.457 177.379 176.870 0.087 0.000 1.016 100 L CA -0.524 54.378 54.840 0.104 0.000 0.821 100 L CB 1.120 43.229 42.059 0.083 0.000 1.346 100 L HN -0.059 nan 8.230 nan 0.000 0.429 101 D N 1.094 121.525 120.400 0.052 0.000 2.219 101 D HA -0.052 4.577 4.640 -0.018 0.000 0.205 101 D C 1.698 178.005 176.300 0.010 0.000 0.970 101 D CA 1.170 55.190 54.000 0.034 0.000 0.851 101 D CB 0.231 41.040 40.800 0.015 0.000 0.943 101 D HN 0.820 nan 8.370 nan 0.000 0.488 102 G N -0.078 108.719 108.800 -0.005 0.000 2.848 102 G HA2 -0.028 3.921 3.960 -0.018 0.000 0.208 102 G HA3 -0.028 3.921 3.960 -0.018 0.000 0.208 102 G C 0.423 175.273 174.900 -0.084 0.000 1.152 102 G CA 0.047 45.118 45.100 -0.048 0.000 0.789 102 G HN 0.364 nan 8.290 nan 0.000 0.531 103 Q N -3.383 116.379 119.800 -0.065 0.000 2.534 103 Q HA 0.613 4.942 4.340 -0.018 0.000 0.290 103 Q C 0.111 176.015 176.000 -0.159 0.000 0.991 103 Q CA -0.511 55.180 55.803 -0.188 0.000 0.783 103 Q CB 1.573 30.236 28.738 -0.126 0.000 1.470 103 Q HN 0.358 nan 8.270 nan 0.000 0.406 104 G N 0.666 109.189 108.800 -0.461 0.000 3.345 104 G HA2 -0.179 3.770 3.960 -0.018 0.000 0.199 104 G HA3 -0.179 3.770 3.960 -0.018 0.000 0.199 104 G C 0.083 174.918 174.900 -0.108 0.000 1.057 104 G CA 0.030 45.011 45.100 -0.200 0.000 0.865 104 G HN 1.201 nan 8.290 nan 0.000 0.449 105 S N 0.753 116.435 115.700 -0.030 0.000 2.579 105 S HA 0.506 4.965 4.470 -0.018 0.000 0.275 105 S C 0.924 175.565 174.600 0.068 0.000 1.345 105 S CA 0.816 59.139 58.200 0.204 0.000 1.031 105 S CB 1.827 65.307 63.200 0.466 0.000 0.892 105 S HN 0.415 nan 8.310 nan 0.000 0.529 106 E N 1.179 121.502 120.200 0.206 0.000 2.045 106 E HA 0.005 4.344 4.350 -0.018 0.000 0.190 106 E C -0.067 176.540 176.600 0.012 0.000 0.968 106 E CA 0.641 57.109 56.400 0.113 0.000 0.813 106 E CB -0.200 29.528 29.700 0.046 0.000 0.780 106 E HN 0.800 nan 8.360 nan 0.000 0.455 107 H N 0.644 119.824 119.070 0.184 0.000 2.652 107 H HA 0.138 4.683 4.556 -0.019 0.000 0.349 107 H C 0.083 175.579 175.328 0.279 0.000 1.099 107 H CA 0.348 56.515 56.048 0.198 0.000 1.417 107 H CB 0.988 30.898 29.762 0.247 0.000 1.457 107 H HN 0.031 nan 8.280 nan 0.000 0.568 108 T N -0.695 113.978 114.554 0.198 0.000 2.916 108 T HA 0.627 4.966 4.350 -0.018 0.000 0.292 108 T C -0.838 173.832 174.700 -0.051 0.000 1.055 108 T CA -1.006 61.102 62.100 0.013 0.000 1.009 108 T CB 1.279 70.104 68.868 -0.073 0.000 1.118 108 T HN 0.272 nan 8.240 nan 0.000 0.497 109 V N 2.345 122.175 119.914 -0.140 0.000 2.376 109 V HA 0.382 4.491 4.120 -0.018 0.000 0.287 109 V C -0.473 175.542 176.094 -0.133 0.000 1.015 109 V CA -0.618 61.582 62.300 -0.167 0.000 0.834 109 V CB 0.723 32.486 31.823 -0.100 0.000 1.001 109 V HN 1.118 nan 8.190 nan 0.000 0.428 110 D N 4.454 124.779 120.400 -0.126 0.000 2.772 110 D HA -0.170 4.459 4.640 -0.018 0.000 0.233 110 D C 1.085 177.338 176.300 -0.078 0.000 1.143 110 D CA 1.042 54.998 54.000 -0.072 0.000 0.700 110 D CB -0.430 40.353 40.800 -0.027 0.000 1.076 110 D HN 0.846 nan 8.370 nan 0.000 0.430 111 K N -2.630 117.711 120.400 -0.098 0.000 3.587 111 K HA -0.247 4.062 4.320 -0.018 0.000 0.294 111 K C 0.574 177.091 176.600 -0.138 0.000 1.279 111 K CA 1.327 57.554 56.287 -0.099 0.000 1.004 111 K CB -1.216 31.239 32.500 -0.074 0.000 1.276 111 K HN 0.547 nan 8.250 nan 0.000 0.459 112 K N 2.434 122.727 120.400 -0.178 0.000 2.322 112 K HA 0.154 4.463 4.320 -0.018 0.000 0.283 112 K C -0.455 175.927 176.600 -0.363 0.000 1.042 112 K CA 0.086 56.205 56.287 -0.279 0.000 0.958 112 K CB 0.558 32.855 32.500 -0.338 0.000 0.984 112 K HN -0.020 nan 8.250 nan 0.000 0.473 113 K N 3.368 123.544 120.400 -0.373 0.000 2.182 113 K HA 0.226 4.535 4.320 -0.018 0.000 0.262 113 K C -1.019 175.326 176.600 -0.425 0.000 0.957 113 K CA -0.685 55.401 56.287 -0.334 0.000 0.842 113 K CB 1.074 33.395 32.500 -0.298 0.000 1.099 113 K HN 0.396 nan 8.250 nan 0.000 0.438 114 Y N -0.208 119.982 120.300 -0.183 0.000 2.432 114 Y HA 0.224 4.762 4.550 -0.019 0.000 0.322 114 Y C 1.281 177.174 175.900 -0.012 0.000 1.246 114 Y CA -0.309 57.744 58.100 -0.080 0.000 1.268 114 Y CB 1.334 39.789 38.460 -0.009 0.000 1.276 114 Y HN 0.747 nan 8.280 nan 0.000 0.499 115 A N 0.960 123.905 122.820 0.209 0.000 2.119 115 A HA 0.412 4.721 4.320 -0.018 0.000 0.217 115 A C 0.724 178.449 177.584 0.236 0.000 1.153 115 A CA 1.441 53.569 52.037 0.152 0.000 0.692 115 A CB -0.505 18.558 19.000 0.106 0.000 0.799 115 A HN 0.733 nan 8.150 nan 0.000 0.458 116 A N -1.551 121.458 122.820 0.316 0.000 2.586 116 A HA 0.676 4.985 4.320 -0.018 0.000 0.290 116 A C -1.060 176.794 177.584 0.450 0.000 1.086 116 A CA -0.333 51.959 52.037 0.424 0.000 0.665 116 A CB 0.764 20.017 19.000 0.422 0.000 1.279 116 A HN 0.182 nan 8.150 nan 0.000 0.423 117 E N 0.162 120.649 120.200 0.477 0.000 2.287 117 E HA 0.463 4.802 4.350 -0.018 0.000 0.274 117 E C -1.986 174.676 176.600 0.104 0.000 0.896 117 E CA -0.623 55.943 56.400 0.276 0.000 0.788 117 E CB 1.587 31.417 29.700 0.218 0.000 1.244 117 E HN 0.699 nan 8.360 nan 0.000 0.408 118 L N 5.060 126.272 121.223 -0.018 0.000 2.290 118 L HA 0.380 4.709 4.340 -0.018 0.000 0.284 118 L C -1.396 175.333 176.870 -0.235 0.000 1.078 118 L CA 0.079 54.704 54.840 -0.359 0.000 0.815 118 L CB 0.482 42.346 42.059 -0.325 0.000 1.162 118 L HN 0.614 nan 8.230 nan 0.000 0.435 119 H N 5.502 124.424 119.070 -0.247 0.000 2.646 119 H HA 0.464 5.008 4.556 -0.020 0.000 0.328 119 H C -0.958 174.246 175.328 -0.206 0.000 0.998 119 H CA -0.840 55.119 56.048 -0.148 0.000 1.225 119 H CB 1.334 31.027 29.762 -0.115 0.000 1.457 119 H HN 0.505 nan 8.280 nan 0.000 0.505 120 L N 4.635 125.907 121.223 0.081 0.000 2.255 120 L HA 0.271 4.600 4.340 -0.018 0.000 0.289 120 L C -0.442 176.441 176.870 0.022 0.000 1.046 120 L CA -0.701 54.175 54.840 0.060 0.000 0.816 120 L CB 0.960 43.095 42.059 0.126 0.000 1.197 120 L HN 0.363 nan 8.230 nan 0.000 0.427 121 V N 2.654 122.543 119.914 -0.042 0.000 2.465 121 V HA 0.346 4.455 4.120 -0.018 0.000 0.279 121 V C -0.409 175.615 176.094 -0.117 0.000 1.045 121 V CA -0.618 61.706 62.300 0.040 0.000 0.938 121 V CB 0.899 32.846 31.823 0.206 0.000 0.986 121 V HN 0.620 nan 8.190 nan 0.000 0.467 122 H N 3.265 122.447 119.070 0.187 0.000 2.690 122 H HA 0.655 5.201 4.556 -0.016 0.000 0.368 122 H C -0.766 174.806 175.328 0.407 0.000 1.150 122 H CA -0.681 55.505 56.048 0.229 0.000 1.174 122 H CB 1.621 31.471 29.762 0.146 0.000 1.684 122 H HN 0.802 nan 8.280 nan 0.000 0.538 123 W N 1.191 122.716 121.300 0.374 0.000 2.819 123 W HA 0.430 5.079 4.660 -0.018 0.000 0.337 123 W C -0.797 175.713 176.519 -0.015 0.000 1.077 123 W CA -0.941 56.542 57.345 0.230 0.000 1.226 123 W CB 0.957 30.556 29.460 0.232 0.000 1.419 123 W HN 0.450 nan 8.180 nan 0.000 0.502 124 N N 3.168 121.778 118.700 -0.151 0.000 2.434 124 N HA -0.000 4.729 4.740 -0.018 0.000 0.268 124 N C 0.652 176.055 175.510 -0.178 0.000 1.256 124 N CA 0.617 53.284 53.050 -0.638 0.000 0.914 124 N CB 0.807 38.990 38.487 -0.505 0.000 1.088 124 N HN 0.529 nan 8.380 nan 0.000 0.478 128 Y N 1.482 121.828 120.300 0.078 0.000 2.511 128 Y HA 0.332 4.871 4.550 -0.018 0.000 0.279 128 Y C 1.865 177.826 175.900 0.101 0.000 1.157 128 Y CA 0.940 59.084 58.100 0.073 0.000 1.300 128 Y CB 0.893 39.377 38.460 0.040 0.000 1.052 128 Y HN 0.483 nan 8.280 nan 0.000 0.529 129 G N 0.445 109.438 108.800 0.323 0.000 2.396 129 G HA2 -0.338 3.611 3.960 -0.018 0.000 0.242 129 G HA3 -0.338 3.611 3.960 -0.018 0.000 0.242 129 G C -0.109 174.882 174.900 0.152 0.000 1.069 129 G CA 0.676 45.935 45.100 0.265 0.000 0.633 129 G HN 0.526 nan 8.290 nan 0.000 0.517 130 D N -2.163 118.136 120.400 -0.168 0.000 2.599 130 D HA 0.562 5.191 4.640 -0.018 0.000 0.252 130 D C 0.532 176.279 176.300 -0.921 0.000 1.232 130 D CA -0.382 53.217 54.000 -0.669 0.000 0.819 130 D CB 0.037 40.668 40.800 -0.281 0.000 1.401 130 D HN 0.210 nan 8.370 nan 0.000 0.429 131 F N 1.024 120.231 119.950 -1.238 0.000 2.102 131 F HA 0.051 4.570 4.527 -0.013 0.000 0.298 131 F C 2.225 177.793 175.800 -0.388 0.000 1.105 131 F CA 2.438 59.905 58.000 -0.888 0.000 1.239 131 F CB -0.504 38.064 39.000 -0.720 0.000 0.991 131 F HN 0.523 nan 8.300 nan 0.000 0.474 132 G N 0.550 109.222 108.800 -0.213 0.000 2.469 132 G HA2 -0.284 3.665 3.960 -0.018 0.000 0.219 132 G HA3 -0.284 3.665 3.960 -0.018 0.000 0.219 132 G C 1.758 176.521 174.900 -0.230 0.000 1.150 132 G CA 0.953 45.949 45.100 -0.173 0.000 0.763 132 G HN 0.244 nan 8.290 nan 0.000 0.561 133 K N 0.621 120.895 120.400 -0.209 0.000 2.228 133 K HA 0.204 4.513 4.320 -0.018 0.000 0.202 133 K C 2.814 179.254 176.600 -0.266 0.000 1.051 133 K CA 0.849 57.033 56.287 -0.172 0.000 0.960 133 K CB -0.257 32.206 32.500 -0.061 0.000 0.743 133 K HN 0.284 nan 8.250 nan 0.000 0.458 134 A N 1.473 124.129 122.820 -0.273 0.000 1.969 134 A HA -0.099 4.210 4.320 -0.018 0.000 0.218 134 A C 2.068 179.424 177.584 -0.380 0.000 1.169 134 A CA 1.480 53.353 52.037 -0.273 0.000 0.635 134 A CB -0.579 18.403 19.000 -0.030 0.000 0.810 134 A HN 0.151 nan 8.150 nan 0.000 0.445 135 V N -2.912 116.728 119.914 -0.456 0.000 3.592 135 V HA 0.006 4.115 4.120 -0.018 0.000 0.272 135 V C 1.139 177.077 176.094 -0.259 0.000 1.228 135 V CA 1.570 63.645 62.300 -0.374 0.000 1.173 135 V CB -0.879 30.681 31.823 -0.438 0.000 0.873 135 V HN 0.584 nan 8.190 nan 0.000 0.476 136 Q N -0.346 119.286 119.800 -0.281 0.000 2.217 136 Q HA 0.296 4.625 4.340 -0.018 0.000 0.217 136 Q C -0.008 175.838 176.000 -0.256 0.000 0.844 136 Q CA -0.062 55.610 55.803 -0.219 0.000 0.957 136 Q CB 0.670 29.297 28.738 -0.184 0.000 1.127 136 Q HN 0.614 nan 8.270 nan 0.000 0.503 137 Q N 0.408 119.998 119.800 -0.350 0.000 2.309 137 Q HA 0.229 4.558 4.340 -0.018 0.000 0.264 137 Q C -1.988 173.903 176.000 -0.182 0.000 1.008 137 Q CA -2.152 53.429 55.803 -0.370 0.000 0.853 137 Q CB 1.442 29.668 28.738 -0.854 0.000 1.314 137 Q HN -0.057 nan 8.270 nan 0.000 0.448 138 P HA -0.114 nan 4.420 nan 0.000 0.226 138 P C 0.075 177.390 177.300 0.025 0.000 1.153 138 P CA 1.157 64.246 63.100 -0.019 0.000 0.777 138 P CB 0.430 32.133 31.700 0.005 0.000 0.794 139 D N -1.828 118.615 120.400 0.071 0.000 2.571 139 D HA 0.128 4.757 4.640 -0.018 0.000 0.239 139 D C 1.695 178.170 176.300 0.292 0.000 1.267 139 D CA -0.378 53.731 54.000 0.181 0.000 0.823 139 D CB -0.985 39.947 40.800 0.222 0.000 1.056 139 D HN -0.013 nan 8.370 nan 0.000 0.494 140 G N 0.639 109.518 108.800 0.133 0.000 2.459 140 G HA2 -0.013 3.936 3.960 -0.018 0.000 0.217 140 G HA3 -0.013 3.936 3.960 -0.018 0.000 0.217 140 G C 0.640 175.687 174.900 0.245 0.000 1.183 140 G CA 0.510 45.670 45.100 0.099 0.000 0.776 140 G HN 0.307 nan 8.290 nan 0.000 0.552 141 L N -0.362 120.982 121.223 0.202 0.000 2.341 141 L HA 0.735 5.064 4.340 -0.018 0.000 0.267 141 L C -0.497 176.435 176.870 0.103 0.000 1.009 141 L CA -1.086 53.897 54.840 0.238 0.000 0.819 141 L CB 2.453 44.556 42.059 0.072 0.000 1.323 141 L HN 0.121 nan 8.230 nan 0.000 0.425 142 A N 1.965 124.815 122.820 0.049 0.000 2.353 142 A HA 0.744 5.053 4.320 -0.018 0.000 0.299 142 A C -1.074 176.375 177.584 -0.225 0.000 1.089 142 A CA -0.452 51.387 52.037 -0.329 0.000 0.736 142 A CB 1.496 20.015 19.000 -0.802 0.000 1.195 142 A HN 0.341 nan 8.150 nan 0.000 0.447 143 V N 3.465 123.073 119.914 -0.511 0.000 2.417 143 V HA 0.387 4.496 4.120 -0.018 0.000 0.291 143 V C -0.017 175.900 176.094 -0.294 0.000 1.024 143 V CA -0.498 61.517 62.300 -0.476 0.000 0.861 143 V CB 1.549 32.715 31.823 -1.096 0.000 0.985 143 V HN 0.810 nan 8.190 nan 0.000 0.436 144 L N 4.325 125.526 121.223 -0.036 0.000 2.260 144 L HA 0.633 4.962 4.340 -0.018 0.000 0.289 144 L C 0.743 177.695 176.870 0.138 0.000 1.057 144 L CA -0.016 54.831 54.840 0.012 0.000 0.811 144 L CB 1.019 43.108 42.059 0.050 0.000 1.184 144 L HN 0.849 nan 8.230 nan 0.000 0.429 145 G N 5.613 114.521 108.800 0.181 0.000 2.343 145 G HA2 0.662 4.611 3.960 -0.018 0.000 0.319 145 G HA3 0.662 4.611 3.960 -0.018 0.000 0.319 145 G C -0.815 174.046 174.900 -0.065 0.000 1.126 145 G CA -0.393 44.846 45.100 0.232 0.000 0.889 145 G HN 0.526 nan 8.290 nan 0.000 0.457 146 I N 1.656 122.155 120.570 -0.119 0.000 2.478 146 I HA 0.299 4.458 4.170 -0.018 0.000 0.287 146 I C -0.875 175.143 176.117 -0.165 0.000 1.042 146 I CA -0.632 60.574 61.300 -0.157 0.000 1.067 146 I CB 1.981 39.959 38.000 -0.037 0.000 1.233 146 I HN 0.243 nan 8.210 nan 0.000 0.431 147 F N 6.184 126.114 119.950 -0.033 0.000 2.399 147 F HA 0.450 4.966 4.527 -0.019 0.000 0.342 147 F C -0.081 175.667 175.800 -0.087 0.000 1.106 147 F CA -0.402 57.495 58.000 -0.171 0.000 1.196 147 F CB 0.655 39.211 39.000 -0.741 0.000 1.163 147 F HN 0.139 nan 8.300 nan 0.000 0.547 148 L N 3.094 124.463 121.223 0.244 0.000 2.365 148 L HA 0.533 4.862 4.340 -0.018 0.000 0.273 148 L C -0.562 176.454 176.870 0.243 0.000 1.000 148 L CA -0.841 54.121 54.840 0.204 0.000 0.819 148 L CB 2.050 44.240 42.059 0.218 0.000 1.284 148 L HN 0.618 nan 8.230 nan 0.000 0.418 149 K N 1.175 121.691 120.400 0.193 0.000 2.385 149 K HA 0.832 5.141 4.320 -0.018 0.000 0.248 149 K C -1.318 175.339 176.600 0.095 0.000 0.955 149 K CA -0.956 55.455 56.287 0.208 0.000 0.816 149 K CB 2.055 34.715 32.500 0.267 0.000 1.250 149 K HN 0.139 nan 8.250 nan 0.000 0.434 150 V N 1.726 121.678 119.914 0.063 0.000 2.461 150 V HA 0.526 4.635 4.120 -0.018 0.000 0.275 150 V C 0.496 176.603 176.094 0.022 0.000 1.047 150 V CA 0.678 62.988 62.300 0.017 0.000 0.955 150 V CB 0.397 32.220 31.823 0.001 0.000 0.988 150 V HN 1.076 nan 8.190 nan 0.000 0.471 151 G N 3.565 112.372 108.800 0.011 0.000 2.929 151 G HA2 0.278 4.227 3.960 -0.018 0.000 0.123 151 G HA3 0.278 4.227 3.960 -0.018 0.000 0.123 151 G C -0.433 174.469 174.900 0.004 0.000 1.212 151 G CA -0.159 44.949 45.100 0.013 0.000 1.238 151 G HN 0.565 nan 8.290 nan 0.000 0.617 152 S N 0.809 116.515 115.700 0.010 0.000 2.580 152 S HA 0.621 5.080 4.470 -0.018 0.000 0.274 152 S C 0.665 175.269 174.600 0.007 0.000 1.329 152 S CA 0.158 58.363 58.200 0.008 0.000 1.036 152 S CB 1.371 64.579 63.200 0.013 0.000 0.919 152 S HN 1.236 nan 8.310 nan 0.000 0.515 153 A N 1.839 124.662 122.820 0.004 0.000 2.507 153 A HA 0.336 4.645 4.320 -0.018 0.000 0.235 153 A C 0.271 177.869 177.584 0.023 0.000 1.070 153 A CA -0.026 52.014 52.037 0.006 0.000 0.768 153 A CB -0.048 18.956 19.000 0.006 0.000 1.011 153 A HN 0.651 nan 8.150 nan 0.000 0.502 154 K N 2.568 122.989 120.400 0.035 0.000 2.334 154 K HA 0.463 4.772 4.320 -0.018 0.000 0.265 154 K C -2.306 174.341 176.600 0.079 0.000 1.039 154 K CA -2.015 54.309 56.287 0.062 0.000 0.920 154 K CB 1.235 33.786 32.500 0.084 0.000 1.160 154 K HN 0.287 nan 8.250 nan 0.000 0.451 155 P HA -0.156 nan 4.420 nan 0.000 0.215 155 P C 0.975 178.343 177.300 0.113 0.000 1.157 155 P CA 1.387 64.532 63.100 0.075 0.000 0.874 155 P CB 0.208 31.940 31.700 0.053 0.000 0.790 156 G N -0.805 108.071 108.800 0.126 0.000 2.479 156 G HA2 -0.217 3.732 3.960 -0.018 0.000 0.220 156 G HA3 -0.217 3.732 3.960 -0.018 0.000 0.220 156 G C 1.326 176.424 174.900 0.331 0.000 1.115 156 G CA 0.355 45.560 45.100 0.176 0.000 0.757 156 G HN 0.249 nan 8.290 nan 0.000 0.560 157 L N -0.481 120.911 121.223 0.281 0.000 2.529 157 L HA 0.326 4.655 4.340 -0.018 0.000 0.223 157 L C 2.493 179.523 176.870 0.266 0.000 1.113 157 L CA 0.790 55.826 54.840 0.327 0.000 0.861 157 L CB 0.169 42.373 42.059 0.242 0.000 1.012 157 L HN 0.172 nan 8.230 nan 0.000 0.461 158 Q N 0.294 120.218 119.800 0.207 0.000 2.084 158 Q HA -0.230 4.099 4.340 -0.018 0.000 0.202 158 Q C 2.019 178.120 176.000 0.169 0.000 0.978 158 Q CA 1.899 57.789 55.803 0.146 0.000 0.844 158 Q CB -0.039 28.761 28.738 0.103 0.000 0.898 158 Q HN 0.441 nan 8.270 nan 0.000 0.426 159 K N -0.982 119.570 120.400 0.253 0.000 2.152 159 K HA -0.120 4.189 4.320 -0.018 0.000 0.206 159 K C 1.933 178.717 176.600 0.307 0.000 1.048 159 K CA 1.411 57.863 56.287 0.274 0.000 0.933 159 K CB -0.103 32.603 32.500 0.344 0.000 0.721 159 K HN 0.077 nan 8.250 nan 0.000 0.447 160 V N 0.674 120.742 119.914 0.256 0.000 2.379 160 V HA -0.193 3.917 4.120 -0.018 0.000 0.245 160 V C 2.210 178.219 176.094 -0.142 0.000 1.044 160 V CA 1.321 63.634 62.300 0.023 0.000 1.036 160 V CB -0.230 31.624 31.823 0.051 0.000 0.664 160 V HN 0.078 nan 8.190 nan 0.000 0.453 161 V N 0.295 120.195 119.914 -0.024 0.000 2.343 161 V HA -0.261 3.848 4.120 -0.018 0.000 0.247 161 V C 2.243 178.286 176.094 -0.085 0.000 1.051 161 V CA 2.247 64.514 62.300 -0.055 0.000 1.036 161 V CB -0.622 31.220 31.823 0.030 0.000 0.654 161 V HN 0.560 nan 8.190 nan 0.000 0.451 162 D N -0.752 119.634 120.400 -0.023 0.000 2.219 162 D HA -0.094 4.535 4.640 -0.018 0.000 0.205 162 D C 1.925 178.200 176.300 -0.041 0.000 0.970 162 D CA 0.922 54.911 54.000 -0.017 0.000 0.851 162 D CB 0.014 40.829 40.800 0.025 0.000 0.943 162 D HN 0.333 nan 8.370 nan 0.000 0.488 163 V N 0.651 120.531 119.914 -0.057 0.000 3.306 163 V HA -0.026 4.083 4.120 -0.018 0.000 0.264 163 V C 2.110 178.079 176.094 -0.208 0.000 1.149 163 V CA 0.386 62.634 62.300 -0.086 0.000 1.143 163 V CB -0.178 31.649 31.823 0.007 0.000 0.767 163 V HN 0.177 nan 8.190 nan 0.000 0.476 164 L N -0.346 120.702 121.223 -0.292 0.000 2.187 164 L HA -0.185 4.144 4.340 -0.018 0.000 0.213 164 L C 2.209 178.940 176.870 -0.232 0.000 1.100 164 L CA 1.569 56.184 54.840 -0.375 0.000 0.765 164 L CB -0.724 41.060 42.059 -0.459 0.000 0.904 164 L HN 0.367 nan 8.230 nan 0.000 0.437 165 D N -0.387 119.922 120.400 -0.152 0.000 2.178 165 D HA -0.133 4.496 4.640 -0.018 0.000 0.201 165 D C 2.317 178.562 176.300 -0.091 0.000 0.980 165 D CA 1.176 55.115 54.000 -0.102 0.000 0.842 165 D CB 0.114 40.872 40.800 -0.070 0.000 0.948 165 D HN 0.178 nan 8.370 nan 0.000 0.472 166 S N 0.211 115.852 115.700 -0.098 0.000 2.453 166 S HA -0.037 4.422 4.470 -0.018 0.000 0.231 166 S C 1.612 176.156 174.600 -0.093 0.000 1.005 166 S CA 0.321 58.471 58.200 -0.083 0.000 0.949 166 S CB 0.075 63.230 63.200 -0.074 0.000 0.774 166 S HN 0.435 nan 8.310 nan 0.000 0.510 167 I N -1.518 118.973 120.570 -0.131 0.000 3.176 167 I HA 0.462 4.621 4.170 -0.018 0.000 0.339 167 I C 0.855 176.906 176.117 -0.109 0.000 1.505 167 I CA -0.445 60.782 61.300 -0.122 0.000 0.969 167 I CB 0.404 38.307 38.000 -0.162 0.000 1.636 167 I HN -0.131 nan 8.210 nan 0.000 0.523 168 K N 1.634 121.981 120.400 -0.087 0.000 2.103 168 K HA -0.068 4.241 4.320 -0.018 0.000 0.207 168 K C 0.921 177.500 176.600 -0.035 0.000 1.048 168 K CA 1.873 58.121 56.287 -0.065 0.000 0.930 168 K CB 0.083 32.553 32.500 -0.049 0.000 0.716 168 K HN 0.731 nan 8.250 nan 0.000 0.444 169 T N -1.912 112.626 114.554 -0.028 0.000 2.950 169 T HA 0.237 4.576 4.350 -0.018 0.000 0.288 169 T C -0.631 174.063 174.700 -0.010 0.000 1.035 169 T CA -1.113 60.983 62.100 -0.007 0.000 1.028 169 T CB 1.688 70.554 68.868 -0.003 0.000 1.109 169 T HN 0.109 nan 8.240 nan 0.000 0.514 170 K N 0.096 120.500 120.400 0.006 0.000 2.447 170 K HA 0.367 4.676 4.320 -0.018 0.000 0.281 170 K C 1.333 177.920 176.600 -0.022 0.000 1.031 170 K CA 1.015 57.299 56.287 -0.005 0.000 1.019 170 K CB -0.610 31.897 32.500 0.012 0.000 0.918 170 K HN 1.150 nan 8.250 nan 0.000 0.476 171 G N 3.031 111.809 108.800 -0.036 0.000 2.213 171 G HA2 -0.197 3.752 3.960 -0.018 0.000 0.236 171 G HA3 -0.197 3.752 3.960 -0.018 0.000 0.236 171 G C -0.402 174.473 174.900 -0.040 0.000 0.991 171 G CA -0.142 44.935 45.100 -0.038 0.000 0.629 171 G HN 0.554 nan 8.290 nan 0.000 0.517 172 K N 1.386 121.761 120.400 -0.042 0.000 2.249 172 K HA 0.624 4.933 4.320 -0.018 0.000 0.280 172 K C 0.375 176.937 176.600 -0.063 0.000 1.033 172 K CA 0.486 56.744 56.287 -0.048 0.000 0.946 172 K CB 1.629 34.100 32.500 -0.050 0.000 1.005 172 K HN 0.798 nan 8.250 nan 0.000 0.469 173 S N -0.196 115.468 115.700 -0.060 0.000 2.595 173 S HA 0.857 5.316 4.470 -0.018 0.000 0.281 173 S C -1.184 173.382 174.600 -0.058 0.000 1.117 173 S CA -0.988 57.170 58.200 -0.070 0.000 0.873 173 S CB 2.205 65.368 63.200 -0.062 0.000 1.108 173 S HN 0.624 nan 8.310 nan 0.000 0.477 174 A N 1.192 123.976 122.820 -0.059 0.000 2.486 174 A HA 0.687 4.996 4.320 -0.018 0.000 0.300 174 A C -1.269 176.327 177.584 0.021 0.000 1.048 174 A CA -0.819 51.203 52.037 -0.024 0.000 0.696 174 A CB 0.909 19.890 19.000 -0.031 0.000 1.278 174 A HN 0.792 nan 8.150 nan 0.000 0.405 175 D N 0.483 120.904 120.400 0.036 0.000 2.488 175 D HA 0.260 4.889 4.640 -0.018 0.000 0.238 175 D C -0.997 175.391 176.300 0.147 0.000 1.138 175 D CA 1.415 55.445 54.000 0.050 0.000 0.873 175 D CB 0.396 41.207 40.800 0.018 0.000 1.183 175 D HN 0.356 nan 8.370 nan 0.000 0.458 176 F N 1.637 121.535 119.950 -0.088 0.000 2.766 176 F HA 0.079 4.602 4.527 -0.006 0.000 0.355 176 F C -0.057 175.700 175.800 -0.072 0.000 1.434 176 F CA -0.472 57.472 58.000 -0.093 0.000 1.139 176 F CB 0.399 39.305 39.000 -0.157 0.000 1.816 176 F HN 0.122 nan 8.300 nan 0.000 0.600 177 T N -1.699 112.742 114.554 -0.188 0.000 2.902 177 T HA 0.338 4.677 4.350 -0.018 0.000 0.280 177 T C 0.413 175.007 174.700 -0.176 0.000 0.992 177 T CA -0.313 61.701 62.100 -0.142 0.000 1.015 177 T CB 1.134 69.958 68.868 -0.073 0.000 1.044 177 T HN 0.445 nan 8.240 nan 0.000 0.520 178 N N -1.015 117.638 118.700 -0.078 0.000 2.727 178 N HA -0.183 4.547 4.740 -0.018 0.000 0.249 178 N C -1.156 174.331 175.510 -0.039 0.000 1.048 178 N CA 0.435 53.459 53.050 -0.045 0.000 0.714 178 N CB -1.702 36.754 38.487 -0.053 0.000 0.959 178 N HN 0.628 nan 8.380 nan 0.000 0.544 179 F N 1.412 121.285 119.950 -0.128 0.000 2.405 179 F HA 0.369 4.890 4.527 -0.010 0.000 0.355 179 F C 0.050 175.955 175.800 0.175 0.000 1.121 179 F CA -1.264 56.712 58.000 -0.041 0.000 1.112 179 F CB 0.832 39.809 39.000 -0.040 0.000 1.126 179 F HN -0.004 nan 8.300 nan 0.000 0.481 180 D N 8.797 128.742 120.400 -0.759 0.000 2.427 180 D HA 0.330 4.959 4.640 -0.018 0.000 0.226 180 D C -1.949 174.005 176.300 -0.577 0.000 1.076 180 D CA -2.624 51.122 54.000 -0.425 0.000 0.849 180 D CB 1.791 42.452 40.800 -0.232 0.000 1.052 180 D HN 0.262 nan 8.370 nan 0.000 0.515 181 P HA -0.026 nan 4.420 nan 0.000 0.226 181 P C 1.143 178.480 177.300 0.062 0.000 1.153 181 P CA 0.372 63.487 63.100 0.025 0.000 0.777 181 P CB 0.353 32.047 31.700 -0.010 0.000 0.794 182 R N -0.150 120.390 120.500 0.068 0.000 2.211 182 R HA -0.067 4.263 4.340 -0.018 0.000 0.240 182 R C 2.392 178.711 176.300 0.032 0.000 1.144 182 R CA 1.401 57.551 56.100 0.082 0.000 0.992 182 R CB -1.127 29.201 30.300 0.047 0.000 0.869 182 R HN 0.249 nan 8.270 nan 0.000 0.462 183 G N 0.196 108.989 108.800 -0.011 0.000 2.679 183 G HA2 -0.118 3.831 3.960 -0.018 0.000 0.212 183 G HA3 -0.118 3.831 3.960 -0.018 0.000 0.212 183 G C 1.143 176.092 174.900 0.082 0.000 1.137 183 G CA 0.183 45.294 45.100 0.020 0.000 0.787 183 G HN 0.195 nan 8.290 nan 0.000 0.534 184 L N 0.011 121.284 121.223 0.084 0.000 2.693 184 L HA 0.391 4.720 4.340 -0.018 0.000 0.235 184 L C 0.426 177.330 176.870 0.057 0.000 1.127 184 L CA -0.254 54.638 54.840 0.087 0.000 0.914 184 L CB 0.117 42.191 42.059 0.024 0.000 1.193 184 L HN 0.048 nan 8.230 nan 0.000 0.502 185 L N 1.344 122.595 121.223 0.047 0.000 2.350 185 L HA 0.330 4.659 4.340 -0.018 0.000 0.275 185 L C -1.809 175.072 176.870 0.018 0.000 1.099 185 L CA -1.850 53.005 54.840 0.025 0.000 0.808 185 L CB 0.449 42.513 42.059 0.008 0.000 1.149 185 L HN -0.145 nan 8.230 nan 0.000 0.442 186 P HA 0.037 nan 4.420 nan 0.000 0.286 186 P C 0.191 177.483 177.300 -0.014 0.000 1.293 186 P CA -0.414 62.686 63.100 0.000 0.000 0.770 186 P CB 0.738 32.433 31.700 -0.009 0.000 1.206 187 E N -0.738 119.449 120.200 -0.020 0.000 2.122 187 E HA -0.027 4.312 4.350 -0.018 0.000 0.190 187 E C 0.295 176.870 176.600 -0.041 0.000 0.977 187 E CA 0.395 56.779 56.400 -0.027 0.000 0.820 187 E CB 0.099 29.784 29.700 -0.024 0.000 0.770 187 E HN 0.307 nan 8.360 nan 0.000 0.462 188 S N -0.125 115.542 115.700 -0.056 0.000 2.525 188 S HA 0.326 4.785 4.470 -0.018 0.000 0.290 188 S C 0.330 174.888 174.600 -0.070 0.000 1.152 188 S CA -0.686 57.469 58.200 -0.075 0.000 1.072 188 S CB 1.085 64.213 63.200 -0.121 0.000 1.027 188 S HN 0.295 nan 8.310 nan 0.000 0.500 189 L N 2.890 124.081 121.223 -0.053 0.000 2.791 189 L HA 0.303 4.632 4.340 -0.018 0.000 0.239 189 L C -0.216 176.690 176.870 0.059 0.000 1.203 189 L CA -0.248 54.588 54.840 -0.006 0.000 1.002 189 L CB -0.110 41.947 42.059 -0.004 0.000 1.295 189 L HN 0.536 nan 8.230 nan 0.000 0.504 190 D N 1.217 121.564 120.400 -0.090 0.000 2.443 190 D HA 0.219 4.848 4.640 -0.018 0.000 0.239 190 D C -0.392 175.833 176.300 -0.125 0.000 1.136 190 D CA 0.711 54.590 54.000 -0.203 0.000 0.879 190 D CB 0.728 41.179 40.800 -0.582 0.000 1.195 190 D HN 0.137 nan 8.370 nan 0.000 0.443 191 Y N -1.171 119.089 120.300 -0.067 0.000 2.670 191 Y HA 0.640 5.179 4.550 -0.018 0.000 0.334 191 Y C -1.634 174.277 175.900 0.019 0.000 1.185 191 Y CA -1.426 56.644 58.100 -0.049 0.000 1.053 191 Y CB 1.106 39.571 38.460 0.009 0.000 1.298 191 Y HN 0.232 nan 8.280 nan 0.000 0.459 192 W N 0.905 122.476 121.300 0.450 0.000 2.666 192 W HA 0.629 5.277 4.660 -0.019 0.000 0.334 192 W C -0.896 175.879 176.519 0.427 0.000 1.051 192 W CA -0.784 56.752 57.345 0.317 0.000 1.224 192 W CB 2.339 31.951 29.460 0.253 0.000 1.405 192 W HN 0.739 nan 8.180 nan 0.000 0.513 193 T N 2.681 117.590 114.554 0.593 0.000 2.933 193 T HA 0.652 4.991 4.350 -0.018 0.000 0.305 193 T C -1.771 173.194 174.700 0.442 0.000 1.092 193 T CA -0.227 62.145 62.100 0.453 0.000 1.008 193 T CB 1.430 70.512 68.868 0.357 0.000 1.102 193 T HN 0.328 nan 8.240 nan 0.000 0.469 194 Y N 1.729 122.163 120.300 0.224 0.000 2.624 194 Y HA 0.746 5.285 4.550 -0.019 0.000 0.334 194 Y C -3.320 172.708 175.900 0.213 0.000 1.155 194 Y CA -2.685 55.526 58.100 0.185 0.000 1.046 194 Y CB 0.606 39.160 38.460 0.157 0.000 1.316 194 Y HN 0.403 nan 8.280 nan 0.000 0.457 195 P HA 0.468 nan 4.420 nan 0.000 0.281 195 P C -0.264 177.085 177.300 0.082 0.000 1.286 195 P CA 0.426 63.543 63.100 0.029 0.000 0.772 195 P CB 1.370 33.129 31.700 0.098 0.000 0.862 196 G N 1.642 110.469 108.800 0.045 0.000 3.183 196 G HA2 0.685 4.635 3.960 -0.018 0.000 0.247 196 G HA3 0.685 4.635 3.960 -0.018 0.000 0.247 196 G C -0.802 174.260 174.900 0.271 0.000 1.211 196 G CA -0.430 44.828 45.100 0.262 0.000 0.835 196 G HN 0.547 nan 8.290 nan 0.000 0.604 197 S N -1.682 114.247 115.700 0.381 0.000 2.851 197 S HA 0.739 5.198 4.470 -0.018 0.000 0.317 197 S C -0.561 174.274 174.600 0.391 0.000 1.144 197 S CA -0.749 57.616 58.200 0.274 0.000 0.862 197 S CB 0.864 64.166 63.200 0.170 0.000 1.259 197 S HN 0.539 nan 8.310 nan 0.000 0.564 198 L N 1.303 122.647 121.223 0.202 0.000 2.436 198 L HA 0.370 4.699 4.340 -0.018 0.000 0.265 198 L C 1.619 178.599 176.870 0.184 0.000 1.168 198 L CA -0.100 54.861 54.840 0.202 0.000 0.815 198 L CB 0.975 43.067 42.059 0.054 0.000 1.109 198 L HN 1.072 nan 8.230 nan 0.000 0.462 199 T N -3.688 111.007 114.554 0.236 0.000 3.122 199 T HA 0.096 4.435 4.350 -0.018 0.000 0.250 199 T C 0.447 175.227 174.700 0.133 0.000 1.067 199 T CA 0.130 62.349 62.100 0.198 0.000 0.966 199 T CB -0.332 68.651 68.868 0.193 0.000 1.002 199 T HN 0.726 nan 8.240 nan 0.000 0.542 200 T N -1.042 113.426 114.554 -0.143 0.000 2.906 200 T HA 0.642 4.981 4.350 -0.018 0.000 0.295 200 T C -3.435 170.635 174.700 -1.050 0.000 1.061 200 T CA -2.352 59.273 62.100 -0.792 0.000 1.000 200 T CB 1.833 70.320 68.868 -0.635 0.000 1.103 200 T HN -0.230 nan 8.240 nan 0.000 0.486 201 P HA 0.138 nan 4.420 nan 0.000 0.266 201 P C -1.746 174.870 177.300 -1.139 0.000 1.193 201 P CA -1.027 60.965 63.100 -1.847 0.000 0.770 201 P CB 0.064 30.032 31.700 -2.887 0.000 0.836 202 P HA 0.081 nan 4.420 nan 0.000 0.253 202 P C 0.152 177.189 177.300 -0.439 0.000 1.281 202 P CA 0.178 62.844 63.100 -0.724 0.000 0.792 202 P CB -0.146 31.416 31.700 -0.229 0.000 1.193 203 L N -2.423 118.559 121.223 -0.401 0.000 3.839 203 L HA -0.211 4.119 4.340 -0.018 0.000 0.416 203 L C 0.294 177.130 176.870 -0.057 0.000 1.195 203 L CA 0.119 54.851 54.840 -0.179 0.000 0.946 203 L CB -2.231 39.741 42.059 -0.145 0.000 1.891 203 L HN 0.100 nan 8.230 nan 0.000 0.963 204 L N 0.829 122.014 121.223 -0.062 0.000 2.499 204 L HA 0.014 4.343 4.340 -0.018 0.000 0.273 204 L C 1.256 178.127 176.870 0.001 0.000 1.195 204 L CA 0.359 55.180 54.840 -0.033 0.000 0.882 204 L CB 0.162 42.184 42.059 -0.062 0.000 1.133 204 L HN 0.182 nan 8.230 nan 0.000 0.483 205 E N 3.188 123.395 120.200 0.012 0.000 2.110 205 E HA 0.083 4.423 4.350 -0.018 0.000 0.300 205 E C 0.023 176.628 176.600 0.008 0.000 1.278 205 E CA -0.233 56.189 56.400 0.036 0.000 1.365 205 E CB -0.040 29.688 29.700 0.046 0.000 1.283 205 E HN 0.689 nan 8.360 nan 0.000 0.490 206 C N -1.031 118.262 119.300 -0.011 0.000 3.365 206 C HA 0.342 4.791 4.460 -0.018 0.000 0.266 206 C C 0.525 175.494 174.990 -0.034 0.000 1.631 206 C CA -0.766 58.231 59.018 -0.034 0.000 1.789 206 C CB -1.196 26.492 27.740 -0.087 0.000 3.088 206 C HN 0.158 nan 8.230 nan 0.000 0.547 207 V N 1.805 121.694 119.914 -0.042 0.000 2.435 207 V HA 0.452 4.561 4.120 -0.018 0.000 0.290 207 V C 0.192 176.171 176.094 -0.192 0.000 1.030 207 V CA 0.391 62.590 62.300 -0.169 0.000 0.881 207 V CB 1.669 33.307 31.823 -0.307 0.000 0.983 207 V HN 0.433 nan 8.190 nan 0.000 0.445 208 T N 4.586 118.978 114.554 -0.269 0.000 2.728 208 T HA 0.321 4.660 4.350 -0.018 0.000 0.296 208 T C -0.604 173.861 174.700 -0.391 0.000 0.940 208 T CA 0.008 61.959 62.100 -0.249 0.000 1.013 208 T CB 0.122 68.854 68.868 -0.227 0.000 0.912 208 T HN 0.577 nan 8.240 nan 0.000 0.484 209 W N 3.365 124.443 121.300 -0.371 0.000 2.438 209 W HA 0.623 5.270 4.660 -0.022 0.000 0.324 209 W C -0.105 176.312 176.519 -0.171 0.000 1.119 209 W CA -0.852 56.307 57.345 -0.311 0.000 1.221 209 W CB 0.805 29.983 29.460 -0.470 0.000 1.253 209 W HN 0.442 nan 8.180 nan 0.000 0.555 210 I N 4.541 125.170 120.570 0.100 0.000 2.493 210 I HA 0.181 4.341 4.170 -0.018 0.000 0.279 210 I C -0.875 175.332 176.117 0.149 0.000 1.045 210 I CA -0.920 60.403 61.300 0.038 0.000 1.106 210 I CB 0.819 38.657 38.000 -0.270 0.000 1.216 210 I HN -0.083 nan 8.210 nan 0.000 0.459 211 V N 6.645 126.723 119.914 0.273 0.000 2.333 211 V HA 0.338 4.447 4.120 -0.018 0.000 0.274 211 V C 0.463 176.744 176.094 0.312 0.000 1.028 211 V CA -0.566 61.866 62.300 0.220 0.000 0.851 211 V CB 1.208 33.138 31.823 0.177 0.000 1.000 211 V HN 0.497 nan 8.190 nan 0.000 0.456 212 L N 4.381 125.680 121.223 0.126 0.000 2.416 212 L HA 0.238 4.567 4.340 -0.018 0.000 0.272 212 L C 1.714 178.656 176.870 0.121 0.000 1.161 212 L CA -0.026 54.861 54.840 0.079 0.000 0.845 212 L CB 0.505 42.572 42.059 0.013 0.000 1.119 212 L HN 0.721 nan 8.230 nan 0.000 0.464 213 K N 2.715 123.033 120.400 -0.137 0.000 2.026 213 K HA -0.121 4.188 4.320 -0.018 0.000 0.208 213 K C 0.725 177.314 176.600 -0.019 0.000 1.048 213 K CA 1.082 57.185 56.287 -0.307 0.000 0.929 213 K CB 0.187 32.151 32.500 -0.893 0.000 0.713 213 K HN 0.647 nan 8.250 nan 0.000 0.439 214 E N 2.039 122.192 120.200 -0.078 0.000 2.180 214 E HA 0.148 4.487 4.350 -0.018 0.000 0.283 214 E C -2.443 174.173 176.600 0.027 0.000 1.061 214 E CA -2.609 53.776 56.400 -0.025 0.000 0.861 214 E CB 1.030 30.689 29.700 -0.069 0.000 1.056 214 E HN 0.113 nan 8.360 nan 0.000 0.407 215 P HA 0.182 nan 4.420 nan 0.000 0.282 215 P C -0.515 176.812 177.300 0.046 0.000 1.249 215 P CA -0.311 62.804 63.100 0.025 0.000 0.806 215 P CB 0.598 32.261 31.700 -0.061 0.000 0.984 216 I N -0.987 119.621 120.570 0.062 0.000 2.499 216 I HA 0.619 4.779 4.170 -0.018 0.000 0.296 216 I C 0.077 176.243 176.117 0.081 0.000 0.992 216 I CA -0.725 60.617 61.300 0.070 0.000 1.297 216 I CB 1.583 39.634 38.000 0.085 0.000 1.410 216 I HN 0.252 nan 8.210 nan 0.000 0.507 217 S N 5.273 121.013 115.700 0.066 0.000 2.525 217 S HA 0.799 5.258 4.470 -0.018 0.000 0.290 217 S C -0.325 174.300 174.600 0.042 0.000 1.152 217 S CA -0.489 57.746 58.200 0.058 0.000 1.072 217 S CB 1.717 64.946 63.200 0.049 0.000 1.027 217 S HN 1.052 nan 8.310 nan 0.000 0.500 218 V N 0.147 120.072 119.914 0.017 0.000 3.102 218 V HA 0.912 5.021 4.120 -0.018 0.000 0.312 218 V C -0.002 176.066 176.094 -0.043 0.000 1.135 218 V CA -0.533 61.754 62.300 -0.023 0.000 1.022 218 V CB 1.372 33.150 31.823 -0.076 0.000 1.056 218 V HN 1.249 nan 8.190 nan 0.000 0.436 219 S N 1.148 116.814 115.700 -0.057 0.000 2.652 219 S HA 0.338 4.797 4.470 -0.018 0.000 0.270 219 S C 1.498 176.046 174.600 -0.087 0.000 1.243 219 S CA 0.366 58.533 58.200 -0.054 0.000 0.999 219 S CB 1.257 64.435 63.200 -0.038 0.000 0.973 219 S HN 1.878 nan 8.310 nan 0.000 0.544 220 S N 1.198 116.860 115.700 -0.063 0.000 2.365 220 S HA -0.191 4.269 4.470 -0.018 0.000 0.225 220 S C 1.719 176.266 174.600 -0.088 0.000 1.039 220 S CA 1.710 59.868 58.200 -0.069 0.000 1.033 220 S CB -0.932 62.245 63.200 -0.039 0.000 0.887 220 S HN 0.846 nan 8.310 nan 0.000 0.447 221 E N 1.101 121.259 120.200 -0.071 0.000 2.268 221 E HA -0.117 4.222 4.350 -0.018 0.000 0.195 221 E C 2.048 178.586 176.600 -0.103 0.000 0.995 221 E CA 0.767 57.125 56.400 -0.070 0.000 0.836 221 E CB -0.719 28.955 29.700 -0.044 0.000 0.763 221 E HN 0.729 nan 8.360 nan 0.000 0.491 222 Q N 0.717 120.434 119.800 -0.139 0.000 2.049 222 Q HA -0.045 4.285 4.340 -0.018 0.000 0.198 222 Q C 2.445 178.198 176.000 -0.412 0.000 0.971 222 Q CA 1.590 57.271 55.803 -0.203 0.000 0.833 222 Q CB 0.001 28.629 28.738 -0.182 0.000 0.896 222 Q HN 0.191 nan 8.270 nan 0.000 0.434 223 V N 1.213 120.839 119.914 -0.481 0.000 2.490 223 V HA -0.240 3.869 4.120 -0.018 0.000 0.250 223 V C 2.228 178.090 176.094 -0.387 0.000 1.061 223 V CA 1.276 63.171 62.300 -0.676 0.000 1.064 223 V CB -0.626 30.953 31.823 -0.407 0.000 0.670 223 V HN 0.319 nan 8.190 nan 0.000 0.461 224 L N -0.275 120.827 121.223 -0.202 0.000 2.081 224 L HA -0.225 4.104 4.340 -0.018 0.000 0.212 224 L C 2.691 179.518 176.870 -0.071 0.000 1.080 224 L CA 1.786 56.570 54.840 -0.093 0.000 0.754 224 L CB -0.432 41.589 42.059 -0.062 0.000 0.893 224 L HN 0.316 nan 8.230 nan 0.000 0.433 225 K N -1.132 119.217 120.400 -0.085 0.000 2.155 225 K HA -0.118 4.191 4.320 -0.018 0.000 0.203 225 K C 2.019 178.602 176.600 -0.029 0.000 1.052 225 K CA 0.922 57.181 56.287 -0.046 0.000 0.948 225 K CB -0.124 32.349 32.500 -0.045 0.000 0.728 225 K HN 0.117 nan 8.250 nan 0.000 0.448 226 F N 1.674 121.371 119.950 -0.421 0.000 2.134 226 F HA -0.112 4.411 4.527 -0.007 0.000 0.299 226 F C 2.116 177.684 175.800 -0.387 0.000 1.097 226 F CA 1.162 58.719 58.000 -0.738 0.000 1.264 226 F CB -0.485 37.667 39.000 -1.413 0.000 1.001 226 F HN -0.065 nan 8.300 nan 0.000 0.479 227 R N 0.088 120.612 120.500 0.039 0.000 2.280 227 R HA -0.051 4.278 4.340 -0.018 0.000 0.207 227 R C 1.591 177.969 176.300 0.130 0.000 1.043 227 R CA 0.560 56.795 56.100 0.226 0.000 1.006 227 R CB -0.151 30.251 30.300 0.170 0.000 0.885 227 R HN 0.254 nan 8.270 nan 0.000 0.467 228 K N 0.027 120.458 120.400 0.052 0.000 2.444 228 K HA 0.060 4.369 4.320 -0.018 0.000 0.193 228 K C 0.055 176.660 176.600 0.008 0.000 1.024 228 K CA -0.007 56.292 56.287 0.020 0.000 1.077 228 K CB 0.275 32.767 32.500 -0.012 0.000 0.833 228 K HN -0.051 nan 8.250 nan 0.000 0.517 229 L N 1.340 122.581 121.223 0.030 0.000 2.466 229 L HA 0.112 4.441 4.340 -0.018 0.000 0.257 229 L C 0.016 176.876 176.870 -0.016 0.000 1.189 229 L CA 0.248 55.097 54.840 0.015 0.000 0.813 229 L CB 0.405 42.516 42.059 0.087 0.000 1.118 229 L HN 0.068 nan 8.230 nan 0.000 0.471 230 N N 0.250 118.936 118.700 -0.025 0.000 2.269 230 N HA 0.272 5.001 4.740 -0.018 0.000 0.304 230 N C -0.009 175.508 175.510 0.011 0.000 1.072 230 N CA -0.623 52.414 53.050 -0.022 0.000 0.802 230 N CB 1.562 40.062 38.487 0.022 0.000 1.348 230 N HN 0.325 nan 8.380 nan 0.000 0.484 231 F N 0.524 120.510 119.950 0.060 0.000 2.234 231 F HA -0.020 4.471 4.527 -0.059 0.000 0.296 231 F C 1.655 177.460 175.800 0.008 0.000 1.089 231 F CA 0.303 58.326 58.000 0.037 0.000 1.343 231 F CB -0.256 38.773 39.000 0.049 0.000 1.040 231 F HN 0.502 nan 8.300 nan 0.000 0.498 232 N N 0.812 119.641 118.700 0.215 0.000 2.424 232 N HA 0.174 4.903 4.740 -0.018 0.000 0.257 232 N C 0.353 175.901 175.510 0.064 0.000 1.250 232 N CA 0.328 53.444 53.050 0.110 0.000 0.946 232 N CB 0.828 39.370 38.487 0.092 0.000 1.175 232 N HN 0.110 nan 8.380 nan 0.000 0.477 233 G N -0.572 108.250 108.800 0.037 0.000 2.477 233 G HA2 0.154 4.103 3.960 -0.018 0.000 0.304 233 G HA3 0.154 4.103 3.960 -0.018 0.000 0.304 233 G C -0.468 174.441 174.900 0.015 0.000 1.175 233 G CA -0.607 44.503 45.100 0.017 0.000 0.907 233 G HN 0.757 nan 8.290 nan 0.000 0.509 234 E N -0.623 119.581 120.200 0.006 0.000 2.452 234 E HA 0.317 4.656 4.350 -0.018 0.000 0.261 234 E C 1.295 177.898 176.600 0.005 0.000 0.987 234 E CA 1.072 57.474 56.400 0.003 0.000 0.926 234 E CB 0.093 29.791 29.700 -0.004 0.000 0.934 234 E HN 1.081 nan 8.360 nan 0.000 0.452 235 G N 3.302 112.106 108.800 0.006 0.000 2.136 235 G HA2 -0.276 3.673 3.960 -0.018 0.000 0.242 235 G HA3 -0.276 3.673 3.960 -0.018 0.000 0.242 235 G C -0.225 174.682 174.900 0.010 0.000 0.989 235 G CA 0.490 45.594 45.100 0.007 0.000 0.682 235 G HN 0.574 nan 8.290 nan 0.000 0.522 236 E N -0.190 120.019 120.200 0.016 0.000 2.339 236 E HA 0.540 4.879 4.350 -0.018 0.000 0.262 236 E C -2.651 173.965 176.600 0.027 0.000 0.934 236 E CA -2.355 54.058 56.400 0.021 0.000 0.802 236 E CB 1.348 31.063 29.700 0.024 0.000 1.275 236 E HN 0.086 nan 8.360 nan 0.000 0.427 237 P HA -0.028 nan 4.420 nan 0.000 0.265 237 P C -0.916 176.415 177.300 0.052 0.000 1.193 237 P CA 0.159 63.282 63.100 0.037 0.000 0.765 237 P CB 0.429 32.151 31.700 0.036 0.000 0.823 238 E N 2.183 122.413 120.200 0.051 0.000 2.290 238 E HA 0.066 4.405 4.350 -0.018 0.000 0.277 238 E C -0.469 176.182 176.600 0.084 0.000 1.035 238 E CA -0.210 56.226 56.400 0.060 0.000 0.873 238 E CB 0.411 30.137 29.700 0.044 0.000 1.029 238 E HN 0.360 nan 8.360 nan 0.000 0.419 239 E N 5.714 125.983 120.200 0.115 0.000 2.279 239 E HA 0.182 4.521 4.350 -0.018 0.000 0.252 239 E C -0.914 175.767 176.600 0.134 0.000 0.894 239 E CA -0.549 55.956 56.400 0.175 0.000 0.785 239 E CB 0.809 30.673 29.700 0.274 0.000 1.237 239 E HN 0.563 nan 8.360 nan 0.000 0.418 240 L N 4.346 125.616 121.223 0.079 0.000 2.453 240 L HA 0.163 4.492 4.340 -0.018 0.000 0.272 240 L C 0.936 177.669 176.870 -0.227 0.000 1.182 240 L CA 0.266 55.099 54.840 -0.012 0.000 0.858 240 L CB 0.504 42.590 42.059 0.046 0.000 1.120 240 L HN 0.597 nan 8.230 nan 0.000 0.474 241 M N 6.203 125.544 119.600 -0.431 0.000 2.821 241 M HA 0.270 4.739 4.480 -0.018 0.000 0.305 241 M C -0.724 175.361 176.300 -0.358 0.000 1.466 241 M CA -0.247 54.460 55.300 -0.989 0.000 1.526 241 M CB -0.196 32.054 32.600 -0.583 0.000 1.321 241 M HN 0.443 nan 8.290 nan 0.000 0.492 242 V N 0.819 120.538 119.914 -0.324 0.000 3.078 242 V HA 0.572 4.681 4.120 -0.018 0.000 0.311 242 V C -0.343 175.721 176.094 -0.049 0.000 1.138 242 V CA -0.946 61.315 62.300 -0.065 0.000 1.007 242 V CB 1.932 33.837 31.823 0.136 0.000 1.045 242 V HN 0.713 nan 8.190 nan 0.000 0.432 243 D N 2.238 122.642 120.400 0.006 0.000 2.689 243 D HA -0.156 4.473 4.640 -0.018 0.000 0.237 243 D C 0.250 176.334 176.300 -0.360 0.000 1.148 243 D CA 1.418 55.435 54.000 0.028 0.000 0.656 243 D CB -0.969 39.859 40.800 0.047 0.000 1.050 243 D HN 1.066 nan 8.370 nan 0.000 0.426 244 N N 0.336 118.755 118.700 -0.468 0.000 2.802 244 N HA 0.078 4.807 4.740 -0.018 0.000 0.288 244 N C -0.055 175.171 175.510 -0.474 0.000 1.268 244 N CA -0.576 51.767 53.050 -1.177 0.000 1.035 244 N CB -0.417 37.640 38.487 -0.716 0.000 1.353 244 N HN 0.465 nan 8.380 nan 0.000 0.522 245 W N -0.684 120.501 121.300 -0.191 0.000 2.882 245 W HA 0.563 5.212 4.660 -0.018 0.000 0.345 245 W C -0.687 175.981 176.519 0.249 0.000 1.125 245 W CA -1.081 56.349 57.345 0.142 0.000 1.167 245 W CB 0.831 30.353 29.460 0.103 0.000 1.431 245 W HN -0.145 nan 8.180 nan 0.000 0.543 246 R N 2.676 123.444 120.500 0.446 0.000 2.346 246 R HA 0.434 4.763 4.340 -0.018 0.000 0.311 246 R C -2.279 174.221 176.300 0.333 0.000 0.983 246 R CA -1.656 54.576 56.100 0.221 0.000 0.880 246 R CB 1.490 31.905 30.300 0.192 0.000 1.100 246 R HN 0.072 nan 8.270 nan 0.000 0.453 247 P HA -0.029 nan 4.420 nan 0.000 0.269 247 P C -1.005 176.353 177.300 0.096 0.000 1.217 247 P CA -0.049 63.209 63.100 0.262 0.000 0.783 247 P CB 0.535 32.302 31.700 0.112 0.000 0.898 248 A N 2.454 125.308 122.820 0.058 0.000 2.511 248 A HA 0.151 4.460 4.320 -0.018 0.000 0.242 248 A C 0.293 177.854 177.584 -0.038 0.000 1.069 248 A CA 0.133 52.150 52.037 -0.033 0.000 0.763 248 A CB -0.335 18.636 19.000 -0.049 0.000 1.001 248 A HN 0.423 nan 8.150 nan 0.000 0.498 249 Q N 0.983 120.747 119.800 -0.059 0.000 2.241 249 Q HA 0.479 4.809 4.340 -0.018 0.000 0.262 249 Q C -2.545 173.424 176.000 -0.051 0.000 1.014 249 Q CA -2.162 53.616 55.803 -0.042 0.000 0.885 249 Q CB 0.323 29.049 28.738 -0.020 0.000 1.311 249 Q HN 0.487 nan 8.270 nan 0.000 0.461 250 P HA -0.007 nan 4.420 nan 0.000 0.267 250 P C 0.482 177.764 177.300 -0.030 0.000 1.205 250 P CA -0.128 62.952 63.100 -0.034 0.000 0.765 250 P CB 0.488 32.174 31.700 -0.024 0.000 0.828 251 L N 3.829 125.025 121.223 -0.045 0.000 2.072 251 L HA -0.046 4.283 4.340 -0.018 0.000 0.205 251 L C 0.546 177.414 176.870 -0.003 0.000 1.079 251 L CA 1.347 56.160 54.840 -0.045 0.000 0.752 251 L CB -0.918 41.096 42.059 -0.075 0.000 0.906 251 L HN 0.410 nan 8.230 nan 0.000 0.436 252 K N 0.973 121.370 120.400 -0.003 0.000 3.653 252 K HA -0.331 3.978 4.320 -0.018 0.000 0.275 252 K C 0.564 177.175 176.600 0.018 0.000 0.962 252 K CA 0.713 57.005 56.287 0.009 0.000 0.773 252 K CB -2.373 30.137 32.500 0.018 0.000 1.463 252 K HN 0.722 nan 8.250 nan 0.000 0.450 253 N N -0.695 118.012 118.700 0.013 0.000 2.972 253 N HA -0.229 4.500 4.740 -0.018 0.000 0.225 253 N C -0.287 175.242 175.510 0.033 0.000 0.883 253 N CA 1.438 54.500 53.050 0.020 0.000 1.010 253 N CB -0.182 38.317 38.487 0.021 0.000 1.052 253 N HN 0.502 nan 8.380 nan 0.000 0.598 254 R N 1.401 121.928 120.500 0.045 0.000 2.784 254 R HA 0.110 4.439 4.340 -0.018 0.000 0.266 254 R C 0.264 176.599 176.300 0.057 0.000 1.044 254 R CA 0.506 56.651 56.100 0.075 0.000 1.151 254 R CB 0.477 30.851 30.300 0.124 0.000 1.037 254 R HN 0.242 nan 8.270 nan 0.000 0.478 255 Q N 1.868 121.716 119.800 0.081 0.000 2.337 255 Q HA 0.359 4.688 4.340 -0.018 0.000 0.266 255 Q C -1.167 174.898 176.000 0.108 0.000 1.023 255 Q CA -0.640 55.202 55.803 0.066 0.000 0.829 255 Q CB 1.406 30.178 28.738 0.057 0.000 1.306 255 Q HN 0.502 nan 8.270 nan 0.000 0.449 256 I N 4.422 125.037 120.570 0.075 0.000 2.304 256 I HA 0.287 4.446 4.170 -0.018 0.000 0.291 256 I C -0.202 175.995 176.117 0.133 0.000 1.018 256 I CA -0.480 60.892 61.300 0.119 0.000 1.260 256 I CB 0.852 38.857 38.000 0.008 0.000 1.390 256 I HN 0.335 nan 8.210 nan 0.000 0.475 257 K N 5.632 126.138 120.400 0.177 0.000 2.123 257 K HA 0.804 5.113 4.320 -0.018 0.000 0.259 257 K C -0.593 176.078 176.600 0.118 0.000 0.960 257 K CA -0.713 55.635 56.287 0.102 0.000 0.872 257 K CB 2.319 34.852 32.500 0.056 0.000 1.079 257 K HN 0.609 nan 8.250 nan 0.000 0.440 258 A N 0.773 123.560 122.820 -0.054 0.000 2.340 258 A HA 0.309 4.618 4.320 -0.018 0.000 0.331 258 A C 0.728 178.055 177.584 -0.430 0.000 1.140 258 A CA -0.648 51.200 52.037 -0.314 0.000 0.801 258 A CB 0.961 19.583 19.000 -0.631 0.000 1.234 258 A HN 0.767 nan 8.150 nan 0.000 0.469 259 S N 0.434 115.797 115.700 -0.562 0.000 2.593 259 S HA 0.338 4.797 4.470 -0.018 0.000 0.217 259 S C 0.198 174.777 174.600 -0.035 0.000 0.966 259 S CA 0.302 58.204 58.200 -0.497 0.000 0.914 259 S CB -0.794 61.799 63.200 -1.012 0.000 0.776 259 S HN 1.094 nan 8.310 nan 0.000 0.523 260 F N 0.000 119.921 119.950 -0.049 0.000 2.286 260 F HA 0.000 4.516 4.527 -0.019 0.000 0.279 260 F CA 0.000 58.037 58.000 0.062 0.000 1.383 260 F CB 0.000 38.911 39.000 -0.148 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574