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 2vdu_1_E DATA FIRST_RESID 66 DATA SEQUENCE QLEYPVSPQD MDWSKLYPYY KNAENGQMTK KVTIADIGCG FGGLMIDLSP DATA SEQUENCE AFPEDLILGM EIRVQVTNYV EDRIIALRNN TASKHGFQNI NVLRGNAMKF DATA SEQUENCE LPNFFEKGQL SKMFFCFPDP XXXXXXXXXR IITNTLLSEY AYVLKEGGVV DATA SEQUENCE YTITDVKDLH EWMVKHLEEH PLFERLSKEW EENDECVKIM RNATXXXXXX DATA SEQUENCE XXXXXDKFVA CFTRLPTPAI L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 66 Q HA 0.000 nan 4.340 nan 0.000 0.214 66 Q C 0.000 176.005 176.000 0.008 0.000 1.003 66 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 66 Q CB 0.000 28.729 28.738 -0.014 0.000 1.108 67 L N 2.737 123.983 121.223 0.038 0.000 2.453 67 L HA 0.237 4.576 4.340 -0.002 0.000 0.272 67 L C 0.041 176.872 176.870 -0.064 0.000 1.182 67 L CA 0.317 55.191 54.840 0.058 0.000 0.858 67 L CB 0.536 42.698 42.059 0.172 0.000 1.120 67 L HN 0.637 nan 8.230 nan 0.000 0.474 68 E N 2.347 122.526 120.200 -0.035 0.000 2.151 68 E HA 0.454 4.803 4.350 -0.002 0.000 0.275 68 E C -1.420 175.149 176.600 -0.052 0.000 0.936 68 E CA -0.234 56.074 56.400 -0.153 0.000 0.777 68 E CB 1.252 30.891 29.700 -0.102 0.000 1.108 68 E HN 0.317 nan 8.360 nan 0.000 0.401 69 Y N 0.818 120.961 120.300 -0.263 0.000 2.571 69 Y HA 0.714 5.264 4.550 -0.000 0.000 0.341 69 Y C -2.852 172.751 175.900 -0.496 0.000 1.076 69 Y CA -3.183 54.633 58.100 -0.474 0.000 1.029 69 Y CB 0.129 38.176 38.460 -0.688 0.000 1.308 69 Y HN 0.303 nan 8.280 nan 0.000 0.461 70 P HA 0.234 nan 4.420 nan 0.000 0.274 70 P C 0.631 177.846 177.300 -0.142 0.000 1.237 70 P CA -0.576 62.350 63.100 -0.290 0.000 0.793 70 P CB 1.606 33.108 31.700 -0.330 0.000 0.977 71 V N -0.013 119.833 119.914 -0.112 0.000 2.453 71 V HA -0.081 4.038 4.120 -0.002 0.000 0.247 71 V C 1.088 177.171 176.094 -0.019 0.000 1.048 71 V CA 2.274 64.547 62.300 -0.045 0.000 1.049 71 V CB -0.498 31.295 31.823 -0.050 0.000 0.672 71 V HN 0.853 nan 8.190 nan 0.000 0.457 72 S N -2.855 112.824 115.700 -0.035 0.000 2.607 72 S HA 0.484 4.953 4.470 -0.002 0.000 0.273 72 S C -2.458 172.141 174.600 -0.002 0.000 1.148 72 S CA -1.121 57.078 58.200 -0.002 0.000 0.833 72 S CB 1.582 64.797 63.200 0.025 0.000 1.130 72 S HN -0.059 nan 8.310 nan 0.000 0.470 73 P HA -0.078 nan 4.420 nan 0.000 0.219 73 P C 0.861 178.249 177.300 0.147 0.000 1.146 73 P CA 1.331 64.510 63.100 0.133 0.000 0.808 73 P CB -0.063 31.765 31.700 0.213 0.000 0.779 74 Q N -1.093 118.771 119.800 0.106 0.000 2.378 74 Q HA -0.057 4.282 4.340 -0.002 0.000 0.205 74 Q C 1.308 177.347 176.000 0.065 0.000 0.954 74 Q CA 0.956 56.821 55.803 0.103 0.000 0.901 74 Q CB -0.653 28.134 28.738 0.082 0.000 0.981 74 Q HN 0.246 nan 8.270 nan 0.000 0.483 75 D N -0.492 119.920 120.400 0.019 0.000 2.340 75 D HA 0.024 4.663 4.640 -0.002 0.000 0.220 75 D C -0.139 176.121 176.300 -0.066 0.000 1.039 75 D CA 0.117 54.105 54.000 -0.021 0.000 0.866 75 D CB 0.114 40.887 40.800 -0.045 0.000 0.913 75 D HN 0.204 nan 8.370 nan 0.000 0.523 76 M N 1.553 121.104 119.600 -0.081 0.000 2.184 76 M HA 0.098 4.577 4.480 -0.002 0.000 0.351 76 M C -0.650 175.502 176.300 -0.246 0.000 1.395 76 M CA -0.562 54.583 55.300 -0.258 0.000 1.117 76 M CB 0.738 33.107 32.600 -0.385 0.000 1.708 76 M HN -0.335 nan 8.290 nan 0.000 0.468 77 D N 3.961 124.213 120.400 -0.247 0.000 2.347 77 D HA 0.158 4.797 4.640 -0.002 0.000 0.235 77 D C -0.462 175.772 176.300 -0.110 0.000 1.149 77 D CA 0.171 54.115 54.000 -0.093 0.000 0.850 77 D CB 0.321 41.099 40.800 -0.037 0.000 1.061 77 D HN 0.737 nan 8.370 nan 0.000 0.487 78 W N 1.809 123.207 121.300 0.164 0.000 3.278 78 W HA 0.043 4.703 4.660 -0.000 0.000 0.308 78 W C 2.251 178.929 176.519 0.264 0.000 1.253 78 W CA -0.043 57.449 57.345 0.245 0.000 1.759 78 W CB 0.276 29.892 29.460 0.260 0.000 1.093 78 W HN 0.471 nan 8.180 nan 0.000 0.648 79 S N -0.245 115.671 115.700 0.360 0.000 2.555 79 S HA -0.056 4.413 4.470 -0.002 0.000 0.230 79 S C 1.668 176.397 174.600 0.216 0.000 0.978 79 S CA 0.659 59.030 58.200 0.285 0.000 0.934 79 S CB -0.048 63.269 63.200 0.196 0.000 0.766 79 S HN -0.006 nan 8.310 nan 0.000 0.533 80 K N 1.149 121.653 120.400 0.173 0.000 2.242 80 K HA 0.363 4.682 4.320 -0.002 0.000 0.200 80 K C 1.817 178.460 176.600 0.072 0.000 1.050 80 K CA 0.468 56.815 56.287 0.099 0.000 0.981 80 K CB -0.543 31.987 32.500 0.050 0.000 0.795 80 K HN 0.406 nan 8.250 nan 0.000 0.477 81 L N -0.723 120.549 121.223 0.081 0.000 2.209 81 L HA -0.022 4.317 4.340 -0.002 0.000 0.207 81 L C 0.341 177.025 176.870 -0.309 0.000 1.094 81 L CA 0.850 55.603 54.840 -0.145 0.000 0.790 81 L CB 0.037 41.989 42.059 -0.179 0.000 0.932 81 L HN 0.049 nan 8.230 nan 0.000 0.447 82 Y N -1.624 118.850 120.300 0.291 0.000 2.495 82 Y HA 0.280 4.829 4.550 -0.001 0.000 0.362 82 Y C -1.811 174.288 175.900 0.333 0.000 0.956 82 Y CA -1.915 56.395 58.100 0.351 0.000 1.127 82 Y CB 0.040 38.730 38.460 0.383 0.000 1.173 82 Y HN -0.035 nan 8.280 nan 0.000 0.639 83 P HA -0.222 nan 4.420 nan 0.000 0.222 83 P C 1.316 178.741 177.300 0.207 0.000 1.147 83 P CA 1.318 64.552 63.100 0.223 0.000 0.790 83 P CB 0.080 31.871 31.700 0.152 0.000 0.780 84 Y N -1.202 119.119 120.300 0.035 0.000 2.561 84 Y HA -0.044 4.504 4.550 -0.002 0.000 0.291 84 Y C 0.822 176.497 175.900 -0.376 0.000 1.141 84 Y CA 0.831 58.805 58.100 -0.211 0.000 1.303 84 Y CB -0.494 37.741 38.460 -0.376 0.000 1.015 84 Y HN -0.024 nan 8.280 nan 0.000 0.547 85 Y N -0.052 120.297 120.300 0.082 0.000 2.636 85 Y HA 0.265 4.813 4.550 -0.002 0.000 0.260 85 Y C 0.519 176.428 175.900 0.015 0.000 1.177 85 Y CA -0.599 57.488 58.100 -0.022 0.000 1.209 85 Y CB 0.093 38.580 38.460 0.044 0.000 1.166 85 Y HN -0.255 nan 8.280 nan 0.000 0.531 86 K N 2.186 122.657 120.400 0.118 0.000 2.276 86 K HA 0.081 4.400 4.320 -0.002 0.000 0.285 86 K C -0.223 176.394 176.600 0.028 0.000 1.062 86 K CA -0.414 55.931 56.287 0.097 0.000 0.918 86 K CB 0.398 32.961 32.500 0.105 0.000 1.055 86 K HN 0.045 nan 8.250 nan 0.000 0.477 87 N N 3.724 122.445 118.700 0.034 0.000 2.431 87 N HA 0.005 4.743 4.740 -0.002 0.000 0.265 87 N C 0.507 176.027 175.510 0.017 0.000 1.184 87 N CA 0.226 53.282 53.050 0.011 0.000 0.943 87 N CB 1.281 39.779 38.487 0.019 0.000 1.080 87 N HN 0.653 nan 8.380 nan 0.000 0.477 88 A N 4.310 127.133 122.820 0.005 0.000 2.015 88 A HA -0.114 4.205 4.320 -0.002 0.000 0.219 88 A C 1.774 179.367 177.584 0.015 0.000 1.163 88 A CA 1.209 53.253 52.037 0.013 0.000 0.646 88 A CB -0.241 18.763 19.000 0.008 0.000 0.806 88 A HN 0.842 nan 8.150 nan 0.000 0.448 89 E N -0.107 120.099 120.200 0.011 0.000 2.014 89 E HA -0.117 4.232 4.350 -0.002 0.000 0.190 89 E C 1.744 178.355 176.600 0.017 0.000 0.980 89 E CA 1.132 57.539 56.400 0.012 0.000 0.807 89 E CB -0.317 29.388 29.700 0.009 0.000 0.770 89 E HN 0.697 nan 8.360 nan 0.000 0.451 90 N N -0.105 118.607 118.700 0.020 0.000 2.244 90 N HA -0.080 4.658 4.740 -0.002 0.000 0.183 90 N C 0.914 176.442 175.510 0.031 0.000 1.016 90 N CA 0.554 53.619 53.050 0.025 0.000 0.866 90 N CB 0.197 38.700 38.487 0.027 0.000 0.980 90 N HN 0.253 nan 8.380 nan 0.000 0.430 91 G N 0.889 109.710 108.800 0.036 0.000 2.182 91 G HA2 -0.209 3.749 3.960 -0.002 0.000 0.248 91 G HA3 -0.209 3.749 3.960 -0.002 0.000 0.248 91 G C -0.284 174.651 174.900 0.059 0.000 1.042 91 G CA 0.016 45.143 45.100 0.045 0.000 0.775 91 G HN 0.216 nan 8.290 nan 0.000 0.501 92 Q N -1.252 118.583 119.800 0.060 0.000 2.351 92 Q HA 0.712 5.051 4.340 -0.002 0.000 0.273 92 Q C 0.075 176.129 176.000 0.089 0.000 1.077 92 Q CA -1.124 54.722 55.803 0.072 0.000 0.843 92 Q CB 1.426 30.197 28.738 0.056 0.000 1.367 92 Q HN 0.248 nan 8.270 nan 0.000 0.449 93 M N 0.866 120.531 119.600 0.108 0.000 2.185 93 M HA 0.133 4.612 4.480 -0.002 0.000 0.357 93 M C 0.554 176.900 176.300 0.076 0.000 1.260 93 M CA 0.548 55.920 55.300 0.120 0.000 1.124 93 M CB 0.834 33.521 32.600 0.144 0.000 1.600 93 M HN 0.558 nan 8.290 nan 0.000 0.467 94 T N 1.676 116.280 114.554 0.083 0.000 3.065 94 T HA 0.199 4.548 4.350 -0.002 0.000 0.252 94 T C 0.263 174.966 174.700 0.005 0.000 1.099 94 T CA 0.316 62.447 62.100 0.052 0.000 1.063 94 T CB 0.003 68.918 68.868 0.078 0.000 0.948 94 T HN 0.502 nan 8.240 nan 0.000 0.506 95 K N 0.324 120.698 120.400 -0.043 0.000 2.536 95 K HA 0.536 4.855 4.320 -0.002 0.000 0.269 95 K C -1.762 174.698 176.600 -0.233 0.000 0.965 95 K CA -0.781 55.399 56.287 -0.178 0.000 0.860 95 K CB 1.407 33.685 32.500 -0.370 0.000 1.423 95 K HN -0.300 nan 8.250 nan 0.000 0.438 96 K N 1.016 121.242 120.400 -0.290 0.000 2.385 96 K HA 0.430 4.749 4.320 -0.002 0.000 0.248 96 K C -1.032 175.278 176.600 -0.483 0.000 0.955 96 K CA -0.904 55.164 56.287 -0.366 0.000 0.816 96 K CB 2.123 34.488 32.500 -0.226 0.000 1.250 96 K HN 0.437 nan 8.250 nan 0.000 0.434 97 V N 1.709 121.229 119.914 -0.657 0.000 2.599 97 V HA 0.044 4.163 4.120 -0.002 0.000 0.300 97 V C 1.210 177.056 176.094 -0.414 0.000 1.034 97 V CA 0.823 62.769 62.300 -0.589 0.000 1.115 97 V CB 0.948 32.392 31.823 -0.632 0.000 0.934 97 V HN 0.909 nan 8.190 nan 0.000 0.485 98 T N 4.223 118.564 114.554 -0.355 0.000 3.028 98 T HA 0.413 4.762 4.350 -0.002 0.000 0.262 98 T C 0.171 174.715 174.700 -0.260 0.000 0.916 98 T CA 0.054 61.981 62.100 -0.288 0.000 0.873 98 T CB 0.109 68.844 68.868 -0.221 0.000 1.232 98 T HN 0.389 nan 8.240 nan 0.000 0.529 99 I N 1.745 122.173 120.570 -0.236 0.000 2.545 99 I HA 0.724 4.893 4.170 -0.002 0.000 0.292 99 I C -0.816 175.228 176.117 -0.121 0.000 1.040 99 I CA -1.215 59.996 61.300 -0.148 0.000 1.068 99 I CB 2.134 40.067 38.000 -0.111 0.000 1.251 99 I HN 0.063 nan 8.210 nan 0.000 0.424 100 A N 3.643 126.418 122.820 -0.075 0.000 2.359 100 A HA 0.564 4.883 4.320 -0.002 0.000 0.303 100 A C -1.377 176.207 177.584 0.000 0.000 1.066 100 A CA -0.480 51.519 52.037 -0.063 0.000 0.730 100 A CB 1.384 20.287 19.000 -0.160 0.000 1.211 100 A HN 0.643 nan 8.150 nan 0.000 0.439 101 D N 2.884 123.280 120.400 -0.007 0.000 2.454 101 D HA 0.371 5.010 4.640 -0.002 0.000 0.225 101 D C -0.401 175.848 176.300 -0.086 0.000 1.081 101 D CA -0.272 53.711 54.000 -0.029 0.000 0.864 101 D CB 0.467 41.240 40.800 -0.044 0.000 1.040 101 D HN 0.260 nan 8.370 nan 0.000 0.517 102 I N 3.109 123.537 120.570 -0.238 0.000 2.308 102 I HA 0.315 4.484 4.170 -0.002 0.000 0.293 102 I C 1.357 177.442 176.117 -0.053 0.000 1.078 102 I CA -0.331 60.834 61.300 -0.225 0.000 1.292 102 I CB 0.115 37.772 38.000 -0.572 0.000 1.423 102 I HN 0.706 nan 8.210 nan 0.000 0.493 103 G N 5.132 113.941 108.800 0.015 0.000 2.470 103 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.286 103 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.286 103 G C 0.763 175.684 174.900 0.035 0.000 1.115 103 G CA -0.034 45.095 45.100 0.048 0.000 1.122 103 G HN 0.947 nan 8.290 nan 0.000 0.522 104 C N -0.127 119.179 119.300 0.009 0.000 2.472 104 C HA 0.522 4.981 4.460 -0.002 0.000 0.278 104 C C 2.656 177.649 174.990 0.005 0.000 1.447 104 C CA 0.501 59.526 59.018 0.012 0.000 1.773 104 C CB -1.267 26.477 27.740 0.007 0.000 1.793 104 C HN 2.496 nan 8.230 nan 0.000 0.544 105 G N 1.261 110.029 108.800 -0.054 0.000 2.622 105 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.307 105 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.307 105 G C 0.158 174.915 174.900 -0.237 0.000 1.226 105 G CA 0.803 45.796 45.100 -0.178 0.000 0.997 105 G HN 0.523 nan 8.290 nan 0.000 0.551 106 F N 2.988 122.970 119.950 0.054 0.000 2.804 106 F HA 0.393 4.919 4.527 -0.002 0.000 0.303 106 F C 2.141 178.024 175.800 0.137 0.000 1.154 106 F CA 1.296 59.361 58.000 0.108 0.000 1.401 106 F CB 0.311 39.319 39.000 0.013 0.000 1.106 106 F HN 1.424 nan 8.300 nan 0.000 0.568 107 G N 0.076 108.984 108.800 0.179 0.000 2.141 107 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.242 107 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.242 107 G C 1.373 176.324 174.900 0.085 0.000 0.982 107 G CA 0.123 45.289 45.100 0.111 0.000 0.662 107 G HN 0.588 nan 8.290 nan 0.000 0.527 108 G N 0.426 109.289 108.800 0.104 0.000 2.433 108 G HA2 0.036 3.995 3.960 -0.002 0.000 0.216 108 G HA3 0.036 3.995 3.960 -0.002 0.000 0.216 108 G C 1.750 176.672 174.900 0.035 0.000 1.186 108 G CA 1.613 46.754 45.100 0.069 0.000 0.779 108 G HN 1.035 nan 8.290 nan 0.000 0.543 109 L N 0.386 121.620 121.223 0.017 0.000 2.042 109 L HA 0.016 4.355 4.340 -0.002 0.000 0.210 109 L C 2.889 179.707 176.870 -0.087 0.000 1.076 109 L CA 1.668 56.473 54.840 -0.057 0.000 0.749 109 L CB -0.331 41.658 42.059 -0.116 0.000 0.893 109 L HN 0.242 nan 8.230 nan 0.000 0.432 110 M N -1.291 118.280 119.600 -0.048 0.000 2.065 110 M HA -0.249 4.230 4.480 -0.002 0.000 0.259 110 M C 2.105 178.444 176.300 0.064 0.000 1.069 110 M CA 1.600 56.895 55.300 -0.010 0.000 1.110 110 M CB -0.433 32.181 32.600 0.024 0.000 1.328 110 M HN 0.237 nan 8.290 nan 0.000 0.405 111 I N 0.635 121.243 120.570 0.064 0.000 2.151 111 I HA -0.319 3.850 4.170 -0.002 0.000 0.243 111 I C 1.806 178.038 176.117 0.191 0.000 1.080 111 I CA 1.790 63.160 61.300 0.116 0.000 1.339 111 I CB -1.741 36.260 38.000 0.001 0.000 1.039 111 I HN 0.297 nan 8.210 nan 0.000 0.409 112 D N 0.511 120.968 120.400 0.096 0.000 2.224 112 D HA -0.058 4.581 4.640 -0.002 0.000 0.205 112 D C 2.435 178.782 176.300 0.079 0.000 0.965 112 D CA 0.726 54.773 54.000 0.080 0.000 0.852 112 D CB -0.108 40.713 40.800 0.036 0.000 0.947 112 D HN 0.321 nan 8.370 nan 0.000 0.494 113 L N 0.110 121.373 121.223 0.066 0.000 2.240 113 L HA -0.060 4.279 4.340 -0.002 0.000 0.211 113 L C 2.455 179.443 176.870 0.197 0.000 1.106 113 L CA 0.335 55.253 54.840 0.129 0.000 0.793 113 L CB -0.260 41.792 42.059 -0.012 0.000 0.927 113 L HN -0.041 nan 8.230 nan 0.000 0.446 114 S N 0.649 116.453 115.700 0.173 0.000 2.359 114 S HA -0.116 4.353 4.470 -0.002 0.000 0.222 114 S C -0.261 174.372 174.600 0.055 0.000 1.038 114 S CA 2.085 60.384 58.200 0.164 0.000 1.051 114 S CB -0.873 62.499 63.200 0.286 0.000 0.944 114 S HN 0.260 nan 8.310 nan 0.000 0.433 115 P HA 0.191 nan 4.420 nan 0.000 0.227 115 P C 1.016 178.262 177.300 -0.090 0.000 1.161 115 P CA 1.101 64.149 63.100 -0.087 0.000 0.788 115 P CB -0.116 31.518 31.700 -0.109 0.000 0.822 116 A N -0.805 121.959 122.820 -0.092 0.000 2.066 116 A HA 0.045 4.364 4.320 -0.002 0.000 0.218 116 A C 0.819 177.999 177.584 -0.674 0.000 1.157 116 A CA 0.768 52.605 52.037 -0.334 0.000 0.670 116 A CB -0.921 17.906 19.000 -0.288 0.000 0.804 116 A HN 0.171 nan 8.150 nan 0.000 0.453 117 F N -0.771 119.175 119.950 -0.008 0.000 2.593 117 F HA 0.283 4.809 4.527 -0.002 0.000 0.336 117 F C -1.778 174.022 175.800 -0.000 0.000 1.491 117 F CA -1.559 56.439 58.000 -0.004 0.000 1.114 117 F CB 1.431 40.430 39.000 -0.001 0.000 1.468 117 F HN 0.049 nan 8.300 nan 0.000 0.579 118 P HA -0.207 nan 4.420 nan 0.000 0.222 118 P C 1.282 178.646 177.300 0.107 0.000 1.147 118 P CA 1.348 64.504 63.100 0.094 0.000 0.790 118 P CB 0.410 32.139 31.700 0.049 0.000 0.780 119 E N 0.323 120.572 120.200 0.081 0.000 2.481 119 E HA -0.039 4.310 4.350 -0.002 0.000 0.195 119 E C -0.488 176.102 176.600 -0.017 0.000 1.047 119 E CA 0.358 56.784 56.400 0.044 0.000 0.867 119 E CB 0.001 29.724 29.700 0.038 0.000 0.858 119 E HN 0.164 nan 8.360 nan 0.000 0.513 120 D N 0.695 121.101 120.400 0.011 0.000 2.192 120 D HA 0.301 4.940 4.640 -0.002 0.000 0.246 120 D C -0.172 176.033 176.300 -0.159 0.000 1.042 120 D CA -0.464 53.493 54.000 -0.072 0.000 0.847 120 D CB 1.705 42.504 40.800 -0.002 0.000 1.186 120 D HN 0.064 nan 8.370 nan 0.000 0.461 121 L N 2.373 123.404 121.223 -0.320 0.000 2.331 121 L HA 0.411 4.750 4.340 -0.002 0.000 0.278 121 L C 0.100 176.810 176.870 -0.266 0.000 1.106 121 L CA -0.341 54.241 54.840 -0.431 0.000 0.824 121 L CB 0.468 42.033 42.059 -0.823 0.000 1.142 121 L HN 0.183 nan 8.230 nan 0.000 0.443 122 I N 4.369 124.892 120.570 -0.079 0.000 2.465 122 I HA 0.365 4.534 4.170 -0.002 0.000 0.291 122 I C -0.761 175.453 176.117 0.161 0.000 1.014 122 I CA -0.567 60.739 61.300 0.010 0.000 1.093 122 I CB 2.231 40.255 38.000 0.041 0.000 1.267 122 I HN 0.345 nan 8.210 nan 0.000 0.431 123 L N 5.680 126.980 121.223 0.129 0.000 2.362 123 L HA 0.844 5.183 4.340 -0.002 0.000 0.275 123 L C -0.110 176.836 176.870 0.128 0.000 0.998 123 L CA 0.022 54.997 54.840 0.226 0.000 0.820 123 L CB 1.812 44.065 42.059 0.322 0.000 1.270 123 L HN 0.608 nan 8.230 nan 0.000 0.415 124 G N 4.983 113.846 108.800 0.105 0.000 2.371 124 G HA2 0.621 4.580 3.960 -0.002 0.000 0.326 124 G HA3 0.621 4.580 3.960 -0.002 0.000 0.326 124 G C -0.977 173.948 174.900 0.042 0.000 1.127 124 G CA -0.625 44.506 45.100 0.053 0.000 0.885 124 G HN 0.556 nan 8.290 nan 0.000 0.477 125 M N 1.539 121.153 119.600 0.023 0.000 2.326 125 M HA 0.432 4.911 4.480 -0.002 0.000 0.306 125 M C -0.945 175.365 176.300 0.017 0.000 1.054 125 M CA -0.631 54.676 55.300 0.013 0.000 0.922 125 M CB 2.689 35.299 32.600 0.017 0.000 1.632 125 M HN 0.354 nan 8.290 nan 0.000 0.436 126 E N 1.958 122.167 120.200 0.015 0.000 2.340 126 E HA 0.367 4.716 4.350 -0.002 0.000 0.273 126 E C -0.402 176.216 176.600 0.030 0.000 0.891 126 E CA -0.296 56.110 56.400 0.009 0.000 0.757 126 E CB 3.119 32.799 29.700 -0.034 0.000 1.231 126 E HN 0.775 nan 8.360 nan 0.000 0.439 127 I N 1.202 121.794 120.570 0.037 0.000 2.867 127 I HA 0.039 4.208 4.170 -0.002 0.000 0.265 127 I C 0.439 176.576 176.117 0.034 0.000 1.162 127 I CA 0.192 61.526 61.300 0.056 0.000 1.471 127 I CB 0.402 38.445 38.000 0.072 0.000 1.123 127 I HN 0.230 nan 8.210 nan 0.000 0.440 128 R N 0.335 120.837 120.500 0.004 0.000 2.404 128 R HA 0.048 4.387 4.340 -0.002 0.000 0.315 128 R C 1.234 177.531 176.300 -0.006 0.000 1.032 128 R CA -0.201 55.893 56.100 -0.010 0.000 0.992 128 R CB 0.677 30.948 30.300 -0.049 0.000 0.959 128 R HN 0.093 nan 8.270 nan 0.000 0.428 129 V N 2.553 122.476 119.914 0.014 0.000 2.287 129 V HA -0.304 3.815 4.120 -0.002 0.000 0.248 129 V C 2.124 178.236 176.094 0.030 0.000 1.053 129 V CA 1.564 63.878 62.300 0.023 0.000 1.027 129 V CB -0.412 31.428 31.823 0.028 0.000 0.646 129 V HN 0.710 nan 8.190 nan 0.000 0.447 130 Q N 0.017 119.837 119.800 0.033 0.000 2.084 130 Q HA -0.131 4.208 4.340 -0.002 0.000 0.202 130 Q C 2.447 178.499 176.000 0.087 0.000 0.978 130 Q CA 1.711 57.553 55.803 0.065 0.000 0.844 130 Q CB -0.797 27.981 28.738 0.067 0.000 0.898 130 Q HN 0.610 nan 8.270 nan 0.000 0.426 131 V N 1.391 121.301 119.914 -0.006 0.000 2.407 131 V HA -0.235 3.883 4.120 -0.002 0.000 0.248 131 V C 2.619 178.717 176.094 0.006 0.000 1.055 131 V CA 2.166 64.393 62.300 -0.123 0.000 1.049 131 V CB -1.467 30.108 31.823 -0.414 0.000 0.662 131 V HN 0.538 nan 8.190 nan 0.000 0.455 132 T N -1.523 113.036 114.554 0.008 0.000 2.821 132 T HA -0.187 4.161 4.350 -0.002 0.000 0.267 132 T C 1.593 176.326 174.700 0.056 0.000 1.046 132 T CA 1.858 63.974 62.100 0.027 0.000 1.139 132 T CB -0.765 68.111 68.868 0.014 0.000 0.871 132 T HN 0.581 nan 8.240 nan 0.000 0.454 133 N N 0.381 119.125 118.700 0.072 0.000 2.120 133 N HA -0.070 4.669 4.740 -0.002 0.000 0.188 133 N C 1.672 177.236 175.510 0.091 0.000 1.024 133 N CA 1.275 54.365 53.050 0.067 0.000 0.852 133 N CB -0.410 38.119 38.487 0.069 0.000 1.003 133 N HN 0.457 nan 8.380 nan 0.000 0.424 134 Y N 1.841 122.176 120.300 0.058 0.000 2.128 134 Y HA -0.221 4.328 4.550 -0.002 0.000 0.284 134 Y C 2.086 178.034 175.900 0.080 0.000 1.154 134 Y CA 1.255 59.415 58.100 0.101 0.000 1.149 134 Y CB -0.437 38.163 38.460 0.234 0.000 0.976 134 Y HN -0.180 nan 8.280 nan 0.000 0.505 135 V N 0.901 120.889 119.914 0.124 0.000 2.427 135 V HA -0.269 3.849 4.120 -0.002 0.000 0.248 135 V C 2.140 178.184 176.094 -0.084 0.000 1.051 135 V CA 2.177 64.484 62.300 0.011 0.000 1.048 135 V CB -0.665 31.215 31.823 0.096 0.000 0.666 135 V HN 0.448 nan 8.190 nan 0.000 0.456 136 E N 0.152 120.321 120.200 -0.052 0.000 2.038 136 E HA -0.249 4.100 4.350 -0.002 0.000 0.195 136 E C 2.000 178.540 176.600 -0.100 0.000 1.000 136 E CA 1.611 57.975 56.400 -0.060 0.000 0.803 136 E CB -0.259 29.420 29.700 -0.035 0.000 0.750 136 E HN 0.599 nan 8.360 nan 0.000 0.448 137 D N 0.347 120.670 120.400 -0.129 0.000 2.104 137 D HA -0.167 4.472 4.640 -0.002 0.000 0.194 137 D C 1.922 178.095 176.300 -0.213 0.000 0.994 137 D CA 0.859 54.767 54.000 -0.153 0.000 0.830 137 D CB -0.321 40.387 40.800 -0.154 0.000 0.959 137 D HN 0.062 nan 8.370 nan 0.000 0.452 138 R N 0.734 121.031 120.500 -0.338 0.000 2.094 138 R HA -0.158 4.181 4.340 -0.002 0.000 0.239 138 R C 2.381 178.544 176.300 -0.228 0.000 1.137 138 R CA 1.544 57.440 56.100 -0.339 0.000 0.943 138 R CB -0.314 29.725 30.300 -0.434 0.000 0.850 138 R HN 0.263 nan 8.270 nan 0.000 0.433 139 I N -0.472 119.993 120.570 -0.175 0.000 2.353 139 I HA -0.158 4.011 4.170 -0.002 0.000 0.248 139 I C 1.897 177.953 176.117 -0.101 0.000 1.119 139 I CA 1.490 62.704 61.300 -0.143 0.000 1.417 139 I CB -0.880 37.076 38.000 -0.074 0.000 1.078 139 I HN 0.248 nan 8.210 nan 0.000 0.421 140 I N 2.318 122.836 120.570 -0.088 0.000 2.194 140 I HA -0.306 3.863 4.170 -0.002 0.000 0.246 140 I C 3.045 179.121 176.117 -0.067 0.000 1.093 140 I CA 1.726 62.989 61.300 -0.062 0.000 1.355 140 I CB -0.599 37.365 38.000 -0.060 0.000 1.046 140 I HN 0.327 nan 8.210 nan 0.000 0.413 141 A N 1.057 123.818 122.820 -0.098 0.000 1.845 141 A HA -0.194 4.125 4.320 -0.002 0.000 0.215 141 A C 2.297 179.826 177.584 -0.093 0.000 1.195 141 A CA 1.468 53.449 52.037 -0.095 0.000 0.616 141 A CB -1.048 17.881 19.000 -0.118 0.000 0.832 141 A HN 0.364 nan 8.150 nan 0.000 0.443 142 L N -0.947 120.182 121.223 -0.157 0.000 2.064 142 L HA -0.315 4.024 4.340 -0.002 0.000 0.216 142 L C 2.925 179.802 176.870 0.013 0.000 1.077 142 L CA 2.002 56.726 54.840 -0.193 0.000 0.766 142 L CB -0.472 41.243 42.059 -0.572 0.000 0.890 142 L HN 0.405 nan 8.230 nan 0.000 0.435 143 R N -0.634 119.876 120.500 0.017 0.000 2.092 143 R HA -0.118 4.221 4.340 -0.002 0.000 0.231 143 R C 1.970 178.274 176.300 0.007 0.000 1.119 143 R CA 1.433 57.563 56.100 0.051 0.000 0.970 143 R CB -0.265 30.050 30.300 0.026 0.000 0.864 143 R HN 0.445 nan 8.270 nan 0.000 0.440 144 N N 0.269 118.962 118.700 -0.011 0.000 2.368 144 N HA -0.047 4.692 4.740 -0.002 0.000 0.176 144 N C 0.678 176.178 175.510 -0.016 0.000 1.021 144 N CA 0.680 53.718 53.050 -0.019 0.000 0.888 144 N CB -0.161 38.312 38.487 -0.023 0.000 0.995 144 N HN 0.098 nan 8.380 nan 0.000 0.437 145 N N 0.212 118.903 118.700 -0.014 0.000 2.551 145 N HA -0.010 4.729 4.740 -0.002 0.000 0.199 145 N C -0.349 175.166 175.510 0.009 0.000 1.277 145 N CA 0.469 53.513 53.050 -0.009 0.000 0.870 145 N CB -0.024 38.451 38.487 -0.019 0.000 1.028 145 N HN 0.052 nan 8.380 nan 0.000 0.452 146 T N -0.705 113.852 114.554 0.005 0.000 2.856 146 T HA 0.549 4.898 4.350 -0.002 0.000 0.283 146 T C 1.064 175.733 174.700 -0.052 0.000 1.008 146 T CA -0.618 61.477 62.100 -0.008 0.000 0.997 146 T CB 2.066 70.936 68.868 0.005 0.000 0.992 146 T HN 0.092 nan 8.240 nan 0.000 0.454 147 A N 3.069 125.851 122.820 -0.065 0.000 1.825 147 A HA 0.093 4.412 4.320 -0.002 0.000 0.214 147 A C 1.571 179.096 177.584 -0.098 0.000 1.206 147 A CA 1.266 53.263 52.037 -0.066 0.000 0.609 147 A CB -1.079 17.890 19.000 -0.053 0.000 0.851 147 A HN 0.901 nan 8.150 nan 0.000 0.445 148 S N -0.418 115.177 115.700 -0.175 0.000 2.580 148 S HA 0.125 4.594 4.470 -0.002 0.000 0.261 148 S C 0.405 174.868 174.600 -0.228 0.000 1.366 148 S CA 0.238 58.302 58.200 -0.227 0.000 0.996 148 S CB 0.362 63.205 63.200 -0.594 0.000 0.902 148 S HN 0.387 nan 8.310 nan 0.000 0.566 149 K N 0.707 121.059 120.400 -0.080 0.000 2.458 149 K HA 0.048 4.367 4.320 -0.002 0.000 0.194 149 K C 0.746 177.102 176.600 -0.407 0.000 1.024 149 K CA 0.325 56.542 56.287 -0.117 0.000 1.108 149 K CB -0.240 32.287 32.500 0.045 0.000 0.846 149 K HN 0.826 nan 8.250 nan 0.000 0.518 150 H N -2.930 115.877 119.070 -0.439 0.000 3.540 150 H HA 0.124 4.679 4.556 -0.002 0.000 0.259 150 H C 0.466 175.610 175.328 -0.307 0.000 1.197 150 H CA -0.402 55.285 56.048 -0.602 0.000 1.136 150 H CB -0.290 29.302 29.762 -0.284 0.000 1.605 150 H HN -0.002 nan 8.280 nan 0.000 0.657 151 G N 1.574 110.031 108.800 -0.572 0.000 2.254 151 G HA2 0.168 4.127 3.960 -0.002 0.000 0.253 151 G HA3 0.168 4.127 3.960 -0.002 0.000 0.253 151 G C -0.185 174.627 174.900 -0.146 0.000 1.246 151 G CA 0.077 44.916 45.100 -0.435 0.000 0.946 151 G HN 0.432 nan 8.290 nan 0.000 0.474 152 F N -0.040 119.889 119.950 -0.035 0.000 3.084 152 F HA -0.229 4.297 4.527 -0.002 0.000 0.286 152 F C 1.836 177.678 175.800 0.071 0.000 0.855 152 F CA 0.917 58.932 58.000 0.026 0.000 1.091 152 F CB -1.142 37.855 39.000 -0.005 0.000 1.177 152 F HN 0.535 nan 8.300 nan 0.000 0.542 153 Q N 1.243 121.155 119.800 0.186 0.000 2.432 153 Q HA 0.030 4.368 4.340 -0.002 0.000 0.205 153 Q C 1.646 177.971 176.000 0.542 0.000 0.945 153 Q CA 1.411 57.357 55.803 0.238 0.000 0.924 153 Q CB -0.106 28.626 28.738 -0.010 0.000 1.016 153 Q HN 0.628 nan 8.270 nan 0.000 0.503 154 N N -0.564 118.437 118.700 0.502 0.000 2.251 154 N HA 0.091 4.830 4.740 -0.002 0.000 0.217 154 N C -0.390 175.399 175.510 0.464 0.000 1.124 154 N CA -0.009 53.339 53.050 0.496 0.000 0.843 154 N CB 0.532 39.192 38.487 0.289 0.000 1.024 154 N HN 0.168 nan 8.380 nan 0.000 0.501 155 I N -0.256 120.592 120.570 0.464 0.000 2.619 155 I HA 0.426 4.595 4.170 -0.002 0.000 0.292 155 I C -1.292 174.947 176.117 0.204 0.000 1.100 155 I CA -0.540 60.974 61.300 0.356 0.000 1.043 155 I CB 2.019 40.184 38.000 0.275 0.000 1.239 155 I HN -0.036 nan 8.210 nan 0.000 0.420 156 N N 3.706 122.496 118.700 0.150 0.000 3.227 156 N HA 0.559 5.298 4.740 -0.002 0.000 0.241 156 N C -2.111 173.430 175.510 0.050 0.000 1.480 156 N CA -0.300 52.740 53.050 -0.016 0.000 0.886 156 N CB 2.326 40.618 38.487 -0.326 0.000 1.406 156 N HN 0.351 nan 8.380 nan 0.000 0.514 157 V N 0.865 120.787 119.914 0.013 0.000 3.078 157 V HA 0.867 4.986 4.120 -0.002 0.000 0.311 157 V C -1.532 174.572 176.094 0.018 0.000 1.138 157 V CA -0.585 61.734 62.300 0.032 0.000 1.007 157 V CB 1.915 33.749 31.823 0.019 0.000 1.045 157 V HN 0.655 nan 8.190 nan 0.000 0.432 158 L N 2.063 123.291 121.223 0.008 0.000 2.465 158 L HA 0.700 5.039 4.340 -0.002 0.000 0.257 158 L C -0.578 176.289 176.870 -0.006 0.000 0.988 158 L CA -0.843 53.991 54.840 -0.010 0.000 0.827 158 L CB 1.725 43.761 42.059 -0.038 0.000 1.397 158 L HN 0.724 nan 8.230 nan 0.000 0.410 159 R N 0.511 121.022 120.500 0.019 0.000 2.298 159 R HA 0.756 5.095 4.340 -0.002 0.000 0.310 159 R C -0.359 175.991 176.300 0.084 0.000 1.068 159 R CA 0.434 56.560 56.100 0.043 0.000 0.957 159 R CB 0.534 30.861 30.300 0.046 0.000 1.003 159 R HN 1.157 nan 8.270 nan 0.000 0.454 160 G N 2.123 110.988 108.800 0.108 0.000 2.523 160 G HA2 0.063 4.021 3.960 -0.002 0.000 0.291 160 G HA3 0.063 4.021 3.960 -0.002 0.000 0.291 160 G C -1.886 173.146 174.900 0.219 0.000 1.450 160 G CA -0.716 44.503 45.100 0.199 0.000 0.790 160 G HN 0.512 nan 8.290 nan 0.000 0.496 161 N N 0.319 119.226 118.700 0.345 0.000 2.558 161 N HA 0.494 5.233 4.740 -0.002 0.000 0.242 161 N C 1.121 176.778 175.510 0.244 0.000 0.979 161 N CA 0.137 53.350 53.050 0.271 0.000 0.931 161 N CB 1.547 40.198 38.487 0.275 0.000 1.122 161 N HN 0.673 nan 8.380 nan 0.000 0.508 162 A N 4.120 127.070 122.820 0.216 0.000 2.019 162 A HA -0.106 4.212 4.320 -0.002 0.000 0.219 162 A C 1.917 179.661 177.584 0.267 0.000 1.164 162 A CA 1.099 53.293 52.037 0.262 0.000 0.644 162 A CB -0.299 18.847 19.000 0.244 0.000 0.805 162 A HN 0.756 nan 8.150 nan 0.000 0.449 163 M N -1.543 118.161 119.600 0.172 0.000 2.460 163 M HA -0.080 4.399 4.480 -0.002 0.000 0.263 163 M C 1.737 177.985 176.300 -0.087 0.000 1.071 163 M CA 1.333 56.683 55.300 0.082 0.000 1.096 163 M CB -0.036 32.595 32.600 0.051 0.000 1.408 163 M HN 0.351 nan 8.290 nan 0.000 0.463 164 K N -1.454 118.819 120.400 -0.211 0.000 2.424 164 K HA 0.184 4.503 4.320 -0.002 0.000 0.200 164 K C 0.690 176.853 176.600 -0.728 0.000 1.279 164 K CA 0.359 56.265 56.287 -0.636 0.000 0.918 164 K CB 0.651 32.453 32.500 -1.164 0.000 1.287 164 K HN 0.124 nan 8.250 nan 0.000 0.502 165 F N 1.141 121.080 119.950 -0.017 0.000 2.654 165 F HA 0.253 4.779 4.527 -0.001 0.000 0.303 165 F C 1.370 177.251 175.800 0.134 0.000 1.099 165 F CA -0.302 57.642 58.000 -0.093 0.000 1.270 165 F CB 0.173 38.965 39.000 -0.345 0.000 1.024 165 F HN -0.127 nan 8.300 nan 0.000 0.548 166 L N 1.253 122.680 121.223 0.342 0.000 2.021 166 L HA -0.198 4.141 4.340 -0.002 0.000 0.215 166 L C -0.460 176.642 176.870 0.388 0.000 1.074 166 L CA 1.957 57.065 54.840 0.446 0.000 0.760 166 L CB -1.470 40.887 42.059 0.497 0.000 0.889 166 L HN 0.085 nan 8.230 nan 0.000 0.433 167 P HA -0.060 nan 4.420 nan 0.000 0.226 167 P C 0.707 178.100 177.300 0.156 0.000 1.153 167 P CA 0.988 64.237 63.100 0.247 0.000 0.777 167 P CB -0.075 31.691 31.700 0.110 0.000 0.794 168 N N -1.457 117.278 118.700 0.058 0.000 2.331 168 N HA -0.059 4.680 4.740 -0.002 0.000 0.180 168 N C 1.004 176.380 175.510 -0.224 0.000 1.019 168 N CA 1.090 54.069 53.050 -0.117 0.000 0.881 168 N CB -0.571 37.761 38.487 -0.257 0.000 0.972 168 N HN 0.148 nan 8.380 nan 0.000 0.435 169 F N -0.896 119.018 119.950 -0.061 0.000 2.374 169 F HA 0.304 4.829 4.527 -0.003 0.000 0.291 169 F C 0.151 175.888 175.800 -0.105 0.000 1.084 169 F CA 0.124 57.990 58.000 -0.223 0.000 1.413 169 F CB 0.112 38.725 39.000 -0.645 0.000 1.099 169 F HN -0.175 nan 8.300 nan 0.000 0.534 170 F N 0.829 121.070 119.950 0.486 0.000 2.467 170 F HA 0.313 4.839 4.527 -0.001 0.000 0.336 170 F C 0.525 176.484 175.800 0.265 0.000 1.123 170 F CA -1.454 56.752 58.000 0.342 0.000 0.964 170 F CB 0.818 39.982 39.000 0.273 0.000 1.136 170 F HN -0.252 nan 8.300 nan 0.000 0.447 171 E N 1.914 122.346 120.200 0.385 0.000 2.428 171 E HA -0.019 4.330 4.350 -0.002 0.000 0.257 171 E C -0.157 176.521 176.600 0.129 0.000 1.197 171 E CA -0.287 56.258 56.400 0.241 0.000 0.974 171 E CB 0.661 30.456 29.700 0.158 0.000 0.976 171 E HN 0.500 nan 8.360 nan 0.000 0.463 172 K N 0.022 120.399 120.400 -0.039 0.000 2.448 172 K HA 0.045 4.363 4.320 -0.002 0.000 0.278 172 K C 0.669 177.120 176.600 -0.249 0.000 1.009 172 K CA 0.868 56.878 56.287 -0.462 0.000 0.995 172 K CB 0.107 32.222 32.500 -0.642 0.000 0.917 172 K HN 0.696 nan 8.250 nan 0.000 0.481 173 G N 2.877 111.523 108.800 -0.258 0.000 2.233 173 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.270 173 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.270 173 G C 0.611 175.454 174.900 -0.096 0.000 1.011 173 G CA 1.041 46.053 45.100 -0.147 0.000 0.762 173 G HN 0.860 nan 8.290 nan 0.000 0.511 174 Q N -1.050 118.709 119.800 -0.068 0.000 2.123 174 Q HA 0.165 4.504 4.340 -0.002 0.000 0.199 174 Q C 1.469 177.378 176.000 -0.151 0.000 0.966 174 Q CA 0.550 56.312 55.803 -0.070 0.000 0.845 174 Q CB -0.021 28.727 28.738 0.016 0.000 0.907 174 Q HN 0.671 nan 8.270 nan 0.000 0.439 175 L N 0.346 121.450 121.223 -0.197 0.000 2.399 175 L HA 0.183 4.522 4.340 -0.002 0.000 0.266 175 L C 0.901 177.678 176.870 -0.155 0.000 1.114 175 L CA -0.445 54.244 54.840 -0.252 0.000 0.804 175 L CB 1.635 43.488 42.059 -0.344 0.000 1.146 175 L HN 0.023 nan 8.230 nan 0.000 0.451 176 S N -0.125 115.489 115.700 -0.143 0.000 2.499 176 S HA 0.163 4.632 4.470 -0.002 0.000 0.225 176 S C 0.087 174.645 174.600 -0.069 0.000 1.050 176 S CA 0.308 58.456 58.200 -0.088 0.000 0.928 176 S CB 0.330 63.487 63.200 -0.072 0.000 0.803 176 S HN 0.516 nan 8.310 nan 0.000 0.506 177 K N 0.589 120.936 120.400 -0.088 0.000 2.464 177 K HA 0.608 4.927 4.320 -0.002 0.000 0.253 177 K C -1.426 175.101 176.600 -0.122 0.000 0.933 177 K CA -0.188 56.060 56.287 -0.065 0.000 0.801 177 K CB 2.180 34.696 32.500 0.026 0.000 1.271 177 K HN 0.029 nan 8.250 nan 0.000 0.430 178 M N 2.743 122.228 119.600 -0.192 0.000 2.263 178 M HA 0.439 4.917 4.480 -0.002 0.000 0.295 178 M C -1.466 174.638 176.300 -0.328 0.000 1.028 178 M CA -0.614 54.543 55.300 -0.238 0.000 0.921 178 M CB 1.395 33.850 32.600 -0.242 0.000 1.601 178 M HN 0.435 nan 8.290 nan 0.000 0.440 179 F N 2.615 122.419 119.950 -0.245 0.000 2.458 179 F HA 0.570 5.096 4.527 -0.002 0.000 0.336 179 F C -0.726 174.824 175.800 -0.417 0.000 1.114 179 F CA -0.366 57.550 58.000 -0.139 0.000 0.987 179 F CB 1.183 40.134 39.000 -0.082 0.000 1.130 179 F HN 0.345 nan 8.300 nan 0.000 0.458 180 F N 2.781 122.842 119.950 0.186 0.000 2.552 180 F HA 0.391 4.917 4.527 -0.002 0.000 0.369 180 F C -0.543 175.326 175.800 0.115 0.000 1.112 180 F CA -1.102 56.967 58.000 0.114 0.000 1.129 180 F CB 1.000 40.029 39.000 0.048 0.000 1.360 180 F HN 0.403 nan 8.300 nan 0.000 0.473 181 C N 0.297 119.739 119.300 0.236 0.000 2.298 181 C HA 0.678 5.137 4.460 -0.002 0.000 0.323 181 C C 0.085 175.183 174.990 0.179 0.000 1.284 181 C CA -1.492 57.585 59.018 0.099 0.000 1.577 181 C CB -0.933 26.887 27.740 0.135 0.000 2.249 181 C HN 0.839 nan 8.230 nan 0.000 0.497 182 F N 1.394 121.456 119.950 0.187 0.000 2.773 182 F HA -0.126 4.400 4.527 -0.002 0.000 0.251 182 F C -1.301 174.588 175.800 0.148 0.000 1.020 182 F CA 0.045 58.138 58.000 0.155 0.000 0.924 182 F CB -1.666 37.405 39.000 0.119 0.000 0.919 182 F HN 0.566 nan 8.300 nan 0.000 0.846 183 P HA 0.038 nan 4.420 nan 0.000 0.269 183 P C 0.098 177.505 177.300 0.178 0.000 1.209 183 P CA -0.069 63.161 63.100 0.218 0.000 0.776 183 P CB 0.788 32.613 31.700 0.210 0.000 0.876 184 D N 3.311 123.792 120.400 0.137 0.000 2.434 184 D HA 0.130 4.768 4.640 -0.002 0.000 0.252 184 D C -1.409 174.925 176.300 0.057 0.000 1.185 184 D CA -0.386 53.670 54.000 0.095 0.000 0.886 184 D CB -0.393 40.449 40.800 0.069 0.000 1.148 184 D HN 0.266 nan 8.370 nan 0.000 0.483 196 I N -1.128 119.518 120.570 0.127 0.000 3.578 196 I HA 0.214 4.382 4.170 -0.002 0.000 0.295 196 I C 0.457 176.656 176.117 0.137 0.000 1.280 196 I CA 0.359 61.772 61.300 0.187 0.000 1.347 196 I CB 0.042 38.223 38.000 0.301 0.000 1.051 196 I HN 0.267 nan 8.210 nan 0.000 0.460 197 I N 1.047 121.668 120.570 0.086 0.000 2.355 197 I HA 0.536 4.705 4.170 -0.002 0.000 0.288 197 I C -0.158 175.984 176.117 0.042 0.000 0.999 197 I CA -0.064 61.231 61.300 -0.008 0.000 1.163 197 I CB 1.250 39.194 38.000 -0.093 0.000 1.316 197 I HN -0.008 nan 8.210 nan 0.000 0.454 198 T N 4.282 118.734 114.554 -0.170 0.000 2.923 198 T HA 0.243 4.592 4.350 -0.002 0.000 0.311 198 T C 1.013 175.506 174.700 -0.346 0.000 1.183 198 T CA -0.603 61.312 62.100 -0.309 0.000 1.020 198 T CB 1.476 70.259 68.868 -0.142 0.000 1.165 198 T HN 0.519 nan 8.240 nan 0.000 0.482 199 N N 0.423 118.870 118.700 -0.422 0.000 2.192 199 N HA -0.149 4.589 4.740 -0.002 0.000 0.188 199 N C 1.798 177.272 175.510 -0.060 0.000 1.013 199 N CA 1.391 54.337 53.050 -0.174 0.000 0.863 199 N CB 0.133 38.526 38.487 -0.157 0.000 0.990 199 N HN 0.396 nan 8.380 nan 0.000 0.430 200 T N 0.218 114.696 114.554 -0.126 0.000 2.894 200 T HA 0.145 4.494 4.350 -0.002 0.000 0.258 200 T C 1.765 176.376 174.700 -0.149 0.000 1.043 200 T CA 0.301 62.343 62.100 -0.098 0.000 1.141 200 T CB 0.009 68.819 68.868 -0.096 0.000 0.873 200 T HN 0.094 nan 8.240 nan 0.000 0.449 201 L N 0.854 121.935 121.223 -0.236 0.000 2.201 201 L HA 0.035 4.374 4.340 -0.002 0.000 0.212 201 L C 2.294 178.792 176.870 -0.619 0.000 1.105 201 L CA 0.796 55.375 54.840 -0.435 0.000 0.775 201 L CB -0.335 41.456 42.059 -0.446 0.000 0.913 201 L HN 0.307 nan 8.230 nan 0.000 0.440 202 L N -1.183 119.808 121.223 -0.386 0.000 2.127 202 L HA -0.220 4.119 4.340 -0.002 0.000 0.211 202 L C 2.576 179.328 176.870 -0.197 0.000 1.089 202 L CA 0.984 55.621 54.840 -0.338 0.000 0.757 202 L CB -0.429 41.367 42.059 -0.439 0.000 0.899 202 L HN 0.223 nan 8.230 nan 0.000 0.434 203 S N -0.496 115.176 115.700 -0.046 0.000 2.402 203 S HA -0.147 4.322 4.470 -0.002 0.000 0.229 203 S C 1.754 176.404 174.600 0.082 0.000 1.021 203 S CA 1.067 59.347 58.200 0.133 0.000 0.974 203 S CB -0.111 63.195 63.200 0.177 0.000 0.800 203 S HN 0.506 nan 8.310 nan 0.000 0.484 204 E N 0.157 120.335 120.200 -0.037 0.000 2.112 204 E HA -0.076 4.273 4.350 -0.002 0.000 0.190 204 E C 1.629 178.363 176.600 0.223 0.000 0.979 204 E CA 0.857 57.272 56.400 0.026 0.000 0.814 204 E CB -0.265 29.373 29.700 -0.104 0.000 0.762 204 E HN 0.664 nan 8.360 nan 0.000 0.460 205 Y N 1.081 121.483 120.300 0.170 0.000 2.181 205 Y HA -0.188 4.361 4.550 -0.002 0.000 0.288 205 Y C 2.703 178.749 175.900 0.243 0.000 1.146 205 Y CA 0.195 58.423 58.100 0.213 0.000 1.164 205 Y CB -0.200 38.369 38.460 0.182 0.000 0.982 205 Y HN 0.075 nan 8.280 nan 0.000 0.515 206 A N -0.025 123.026 122.820 0.385 0.000 1.948 206 A HA -0.297 4.022 4.320 -0.002 0.000 0.220 206 A C 1.950 179.620 177.584 0.143 0.000 1.177 206 A CA 1.800 53.938 52.037 0.169 0.000 0.636 206 A CB -1.313 17.687 19.000 -0.001 0.000 0.815 206 A HN 0.643 nan 8.150 nan 0.000 0.449 207 Y N 0.917 121.279 120.300 0.103 0.000 2.145 207 Y HA -0.208 4.341 4.550 -0.002 0.000 0.286 207 Y C 2.405 178.370 175.900 0.108 0.000 1.145 207 Y CA 2.435 60.589 58.100 0.090 0.000 1.148 207 Y CB -0.138 38.378 38.460 0.094 0.000 0.981 207 Y HN 0.212 nan 8.280 nan 0.000 0.507 208 V N -1.569 118.486 119.914 0.234 0.000 3.235 208 V HA 0.072 4.191 4.120 -0.002 0.000 0.259 208 V C 0.815 176.925 176.094 0.026 0.000 1.133 208 V CA 0.278 62.672 62.300 0.157 0.000 1.128 208 V CB -0.559 31.473 31.823 0.349 0.000 0.757 208 V HN 0.197 nan 8.190 nan 0.000 0.469 209 L N 3.204 124.453 121.223 0.043 0.000 2.265 209 L HA 0.360 4.699 4.340 -0.002 0.000 0.288 209 L C 0.705 177.541 176.870 -0.056 0.000 1.058 209 L CA -0.488 54.349 54.840 -0.005 0.000 0.809 209 L CB 1.258 43.363 42.059 0.075 0.000 1.179 209 L HN 0.481 nan 8.230 nan 0.000 0.429 210 K N 4.023 124.377 120.400 -0.078 0.000 2.397 210 K HA 0.061 4.380 4.320 -0.002 0.000 0.265 210 K C -0.358 176.190 176.600 -0.087 0.000 0.982 210 K CA -0.348 55.888 56.287 -0.086 0.000 0.931 210 K CB 0.556 33.011 32.500 -0.075 0.000 0.943 210 K HN 0.484 nan 8.250 nan 0.000 0.501 211 E N 0.443 120.589 120.200 -0.090 0.000 2.480 211 E HA 0.021 4.369 4.350 -0.002 0.000 0.258 211 E C 0.746 177.304 176.600 -0.070 0.000 0.984 211 E CA 0.761 57.107 56.400 -0.090 0.000 0.930 211 E CB 0.214 29.867 29.700 -0.079 0.000 0.936 211 E HN 0.914 nan 8.360 nan 0.000 0.466 212 G N 2.645 111.400 108.800 -0.076 0.000 2.217 212 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.246 212 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.246 212 G C 0.662 175.532 174.900 -0.050 0.000 0.990 212 G CA -0.288 44.779 45.100 -0.055 0.000 0.627 212 G HN 0.835 nan 8.290 nan 0.000 0.522 213 G N -0.768 107.997 108.800 -0.058 0.000 2.699 213 G HA2 0.588 4.547 3.960 -0.002 0.000 0.246 213 G HA3 0.588 4.547 3.960 -0.002 0.000 0.246 213 G C 0.146 174.995 174.900 -0.085 0.000 1.219 213 G CA 0.740 45.807 45.100 -0.056 0.000 0.866 213 G HN 1.653 nan 8.290 nan 0.000 0.572 214 V N -0.290 119.541 119.914 -0.139 0.000 2.876 214 V HA 0.715 4.833 4.120 -0.002 0.000 0.312 214 V C -0.723 175.138 176.094 -0.389 0.000 1.085 214 V CA -0.830 61.283 62.300 -0.311 0.000 0.945 214 V CB 2.104 33.595 31.823 -0.553 0.000 1.017 214 V HN 0.595 nan 8.190 nan 0.000 0.428 215 V N 6.383 126.114 119.914 -0.305 0.000 2.370 215 V HA 0.523 4.642 4.120 -0.002 0.000 0.279 215 V C -0.894 175.035 176.094 -0.275 0.000 1.029 215 V CA -0.307 61.882 62.300 -0.184 0.000 0.870 215 V CB 1.137 32.929 31.823 -0.052 0.000 0.984 215 V HN 0.873 nan 8.190 nan 0.000 0.451 216 Y N 2.197 122.418 120.300 -0.131 0.000 2.377 216 Y HA 0.648 5.197 4.550 -0.002 0.000 0.339 216 Y C 0.586 176.558 175.900 0.120 0.000 1.011 216 Y CA -0.517 57.537 58.100 -0.076 0.000 1.093 216 Y CB 2.314 40.545 38.460 -0.381 0.000 1.201 216 Y HN 0.483 nan 8.280 nan 0.000 0.455 217 T N 5.008 119.751 114.554 0.315 0.000 3.011 217 T HA 0.549 4.898 4.350 -0.002 0.000 0.303 217 T C -1.526 173.292 174.700 0.196 0.000 0.997 217 T CA -0.496 61.761 62.100 0.262 0.000 1.007 217 T CB 0.628 69.638 68.868 0.237 0.000 1.017 217 T HN 0.581 nan 8.240 nan 0.000 0.443 218 I N 2.947 123.554 120.570 0.062 0.000 2.607 218 I HA 0.731 4.900 4.170 -0.002 0.000 0.290 218 I C -1.063 174.798 176.117 -0.426 0.000 1.129 218 I CA -0.103 61.112 61.300 -0.140 0.000 1.042 218 I CB 2.121 39.981 38.000 -0.233 0.000 1.242 218 I HN 0.616 nan 8.210 nan 0.000 0.421 219 T N 3.119 117.550 114.554 -0.206 0.000 2.868 219 T HA 0.310 4.659 4.350 -0.002 0.000 0.306 219 T C -0.481 174.379 174.700 0.267 0.000 1.224 219 T CA -0.408 61.670 62.100 -0.037 0.000 1.012 219 T CB 1.397 70.378 68.868 0.189 0.000 1.221 219 T HN 0.731 nan 8.240 nan 0.000 0.499 220 D N 1.015 121.691 120.400 0.460 0.000 2.360 220 D HA 0.140 4.779 4.640 -0.002 0.000 0.210 220 D C 0.492 177.082 176.300 0.483 0.000 1.047 220 D CA 0.158 54.387 54.000 0.381 0.000 0.854 220 D CB -0.011 40.969 40.800 0.300 0.000 0.936 220 D HN 0.259 nan 8.370 nan 0.000 0.514 221 V N 1.782 121.949 119.914 0.422 0.000 2.334 221 V HA 0.092 4.210 4.120 -0.002 0.000 0.267 221 V C 1.623 177.826 176.094 0.182 0.000 1.040 221 V CA -0.691 61.786 62.300 0.294 0.000 0.866 221 V CB 1.206 33.141 31.823 0.187 0.000 1.019 221 V HN 0.024 nan 8.190 nan 0.000 0.468 222 K N 2.853 123.254 120.400 0.002 0.000 2.059 222 K HA -0.239 4.079 4.320 -0.002 0.000 0.212 222 K C 1.393 177.902 176.600 -0.151 0.000 1.050 222 K CA 2.279 58.283 56.287 -0.472 0.000 0.927 222 K CB 0.113 32.374 32.500 -0.398 0.000 0.714 222 K HN 0.728 nan 8.250 nan 0.000 0.447 223 D N 0.756 121.138 120.400 -0.031 0.000 2.117 223 D HA -0.176 4.463 4.640 -0.002 0.000 0.197 223 D C 1.830 178.173 176.300 0.070 0.000 0.987 223 D CA 0.745 54.754 54.000 0.015 0.000 0.829 223 D CB -0.272 40.538 40.800 0.018 0.000 0.961 223 D HN 0.149 nan 8.370 nan 0.000 0.460 224 L N 0.481 121.756 121.223 0.087 0.000 2.046 224 L HA -0.165 4.173 4.340 -0.002 0.000 0.208 224 L C 2.188 179.172 176.870 0.191 0.000 1.077 224 L CA 1.892 56.813 54.840 0.134 0.000 0.747 224 L CB -0.967 41.170 42.059 0.130 0.000 0.896 224 L HN 0.095 nan 8.230 nan 0.000 0.432 225 H N -0.286 118.813 119.070 0.049 0.000 2.353 225 H HA -0.123 4.432 4.556 -0.002 0.000 0.300 225 H C 2.013 177.347 175.328 0.011 0.000 1.090 225 H CA 2.269 58.335 56.048 0.030 0.000 1.327 225 H CB 0.032 29.753 29.762 -0.068 0.000 1.383 225 H HN 0.551 nan 8.280 nan 0.000 0.508 226 E N -0.328 119.810 120.200 -0.104 0.000 2.152 226 E HA -0.168 4.181 4.350 -0.002 0.000 0.192 226 E C 1.956 178.483 176.600 -0.122 0.000 0.983 226 E CA 0.490 56.792 56.400 -0.164 0.000 0.818 226 E CB -0.317 29.338 29.700 -0.075 0.000 0.758 226 E HN 0.628 nan 8.360 nan 0.000 0.467 227 W N 1.665 122.854 121.300 -0.185 0.000 2.353 227 W HA -0.206 4.453 4.660 -0.002 0.000 0.319 227 W C 1.874 178.250 176.519 -0.238 0.000 1.207 227 W CA 1.277 58.504 57.345 -0.198 0.000 1.291 227 W CB -0.403 29.023 29.460 -0.057 0.000 1.159 227 W HN 0.041 nan 8.180 nan 0.000 0.478 228 M N 0.610 120.216 119.600 0.009 0.000 2.089 228 M HA -0.291 4.188 4.480 -0.002 0.000 0.257 228 M C 1.980 178.077 176.300 -0.338 0.000 1.071 228 M CA 2.360 57.567 55.300 -0.155 0.000 1.096 228 M CB -0.976 31.605 32.600 -0.032 0.000 1.330 228 M HN -0.172 nan 8.290 nan 0.000 0.403 229 V N 0.135 119.871 119.914 -0.298 0.000 2.332 229 V HA -0.278 3.841 4.120 -0.002 0.000 0.248 229 V C 2.436 178.357 176.094 -0.289 0.000 1.055 229 V CA 1.592 63.764 62.300 -0.214 0.000 1.038 229 V CB -0.649 31.031 31.823 -0.238 0.000 0.651 229 V HN 0.371 nan 8.190 nan 0.000 0.450 230 K N -0.412 119.732 120.400 -0.426 0.000 2.057 230 K HA -0.152 4.167 4.320 -0.002 0.000 0.207 230 K C 2.003 178.291 176.600 -0.521 0.000 1.049 230 K CA 1.784 57.787 56.287 -0.473 0.000 0.931 230 K CB -0.572 31.577 32.500 -0.585 0.000 0.714 230 K HN 0.682 nan 8.250 nan 0.000 0.440 231 H N 0.070 118.841 119.070 -0.499 0.000 2.363 231 H HA 0.062 4.617 4.556 -0.002 0.000 0.301 231 H C 2.187 177.259 175.328 -0.426 0.000 1.074 231 H CA 0.864 56.623 56.048 -0.481 0.000 1.354 231 H CB -0.017 29.366 29.762 -0.631 0.000 1.397 231 H HN -0.045 nan 8.280 nan 0.000 0.516 232 L N 0.459 121.363 121.223 -0.532 0.000 2.042 232 L HA -0.203 4.135 4.340 -0.002 0.000 0.210 232 L C 2.470 179.037 176.870 -0.506 0.000 1.076 232 L CA 1.416 55.731 54.840 -0.874 0.000 0.749 232 L CB -0.111 40.801 42.059 -1.913 0.000 0.893 232 L HN 0.270 nan 8.230 nan 0.000 0.432 233 E N 0.090 120.114 120.200 -0.293 0.000 2.216 233 E HA -0.165 4.184 4.350 -0.002 0.000 0.192 233 E C 1.911 178.514 176.600 0.004 0.000 0.988 233 E CA 1.036 57.448 56.400 0.019 0.000 0.834 233 E CB 0.127 29.885 29.700 0.097 0.000 0.772 233 E HN 0.427 nan 8.360 nan 0.000 0.479 234 E N -0.773 119.397 120.200 -0.051 0.000 2.230 234 E HA -0.069 4.280 4.350 -0.002 0.000 0.192 234 E C 0.333 176.940 176.600 0.013 0.000 0.987 234 E CA 0.106 56.488 56.400 -0.030 0.000 0.841 234 E CB -0.100 29.563 29.700 -0.062 0.000 0.783 234 E HN 0.272 nan 8.360 nan 0.000 0.481 235 H N 1.298 120.349 119.070 -0.032 0.000 2.929 235 H HA 0.004 4.558 4.556 -0.002 0.000 0.317 235 H C -1.857 173.499 175.328 0.047 0.000 1.031 235 H CA -1.423 54.643 56.048 0.029 0.000 1.466 235 H CB 1.246 31.077 29.762 0.116 0.000 1.482 235 H HN -0.083 nan 8.280 nan 0.000 0.561 236 P HA -0.117 nan 4.420 nan 0.000 0.225 236 P C 0.969 178.289 177.300 0.034 0.000 1.148 236 P CA 0.522 63.594 63.100 -0.047 0.000 0.779 236 P CB 0.355 31.970 31.700 -0.141 0.000 0.780 237 L N -2.536 118.809 121.223 0.202 0.000 2.628 237 L HA 0.279 4.618 4.340 -0.002 0.000 0.229 237 L C 0.119 176.674 176.870 -0.524 0.000 1.137 237 L CA 0.181 54.947 54.840 -0.124 0.000 0.909 237 L CB -0.936 41.030 42.059 -0.156 0.000 1.137 237 L HN -0.153 nan 8.230 nan 0.000 0.470 238 F N -1.151 118.852 119.950 0.088 0.000 2.565 238 F HA 0.542 5.067 4.527 -0.002 0.000 0.313 238 F C 0.106 175.980 175.800 0.123 0.000 1.091 238 F CA -0.924 57.100 58.000 0.041 0.000 0.915 238 F CB 2.063 40.999 39.000 -0.108 0.000 1.208 238 F HN -0.266 nan 8.300 nan 0.000 0.453 239 E N 2.327 122.746 120.200 0.365 0.000 2.256 239 E HA 0.332 4.681 4.350 -0.002 0.000 0.268 239 E C -0.970 175.695 176.600 0.110 0.000 0.877 239 E CA -0.756 55.780 56.400 0.226 0.000 0.757 239 E CB 1.505 31.228 29.700 0.038 0.000 1.183 239 E HN 0.482 nan 8.360 nan 0.000 0.418 240 R N 3.826 124.261 120.500 -0.108 0.000 2.537 240 R HA 0.239 4.578 4.340 -0.002 0.000 0.280 240 R C -0.343 175.657 176.300 -0.501 0.000 1.058 240 R CA -0.178 55.450 56.100 -0.788 0.000 1.057 240 R CB 0.363 30.203 30.300 -0.768 0.000 0.973 240 R HN 0.585 nan 8.270 nan 0.000 0.438 241 L N 2.329 123.180 121.223 -0.619 0.000 2.375 241 L HA 0.187 4.526 4.340 -0.002 0.000 0.271 241 L C 0.778 177.502 176.870 -0.243 0.000 1.107 241 L CA -0.230 54.303 54.840 -0.512 0.000 0.806 241 L CB 1.546 43.038 42.059 -0.945 0.000 1.146 241 L HN 0.736 nan 8.230 nan 0.000 0.447 242 S N 1.029 116.686 115.700 -0.071 0.000 2.614 242 S HA 0.164 4.633 4.470 -0.002 0.000 0.265 242 S C 0.847 175.514 174.600 0.113 0.000 1.303 242 S CA -0.556 57.659 58.200 0.024 0.000 1.000 242 S CB 1.173 64.407 63.200 0.057 0.000 0.935 242 S HN 0.572 nan 8.310 nan 0.000 0.551 243 K N 0.757 121.207 120.400 0.084 0.000 2.147 243 K HA -0.099 4.220 4.320 -0.002 0.000 0.205 243 K C 2.181 178.853 176.600 0.119 0.000 1.049 243 K CA 1.665 58.014 56.287 0.102 0.000 0.936 243 K CB -0.260 32.282 32.500 0.071 0.000 0.722 243 K HN 0.842 nan 8.250 nan 0.000 0.446 244 E N -0.678 119.588 120.200 0.111 0.000 2.077 244 E HA -0.247 4.102 4.350 -0.002 0.000 0.193 244 E C 1.808 178.484 176.600 0.126 0.000 0.989 244 E CA 1.340 57.797 56.400 0.096 0.000 0.800 244 E CB -0.215 29.534 29.700 0.081 0.000 0.746 244 E HN 0.476 nan 8.360 nan 0.000 0.452 245 W N 1.698 123.000 121.300 0.003 0.000 2.335 245 W HA -0.187 4.472 4.660 -0.002 0.000 0.311 245 W C 1.928 178.465 176.519 0.031 0.000 1.213 245 W CA 2.103 59.453 57.345 0.010 0.000 1.274 245 W CB 0.042 29.496 29.460 -0.011 0.000 1.148 245 W HN 0.139 nan 8.180 nan 0.000 0.498 246 E N -0.149 120.275 120.200 0.374 0.000 2.110 246 E HA -0.251 4.098 4.350 -0.002 0.000 0.193 246 E C 1.821 178.444 176.600 0.038 0.000 0.988 246 E CA 1.645 58.199 56.400 0.256 0.000 0.804 246 E CB -0.394 29.466 29.700 0.266 0.000 0.745 246 E HN 0.458 nan 8.360 nan 0.000 0.458 247 E N 0.467 120.684 120.200 0.028 0.000 2.265 247 E HA -0.105 4.244 4.350 -0.002 0.000 0.196 247 E C 1.273 177.834 176.600 -0.066 0.000 0.996 247 E CA 0.479 56.875 56.400 -0.007 0.000 0.832 247 E CB 0.099 29.805 29.700 0.009 0.000 0.756 247 E HN 0.132 nan 8.360 nan 0.000 0.491 248 N N 0.698 119.311 118.700 -0.145 0.000 2.236 248 N HA -0.013 4.726 4.740 -0.002 0.000 0.196 248 N C -0.660 174.684 175.510 -0.276 0.000 1.114 248 N CA 0.250 53.184 53.050 -0.194 0.000 0.859 248 N CB 0.441 38.801 38.487 -0.212 0.000 0.982 248 N HN 0.096 nan 8.380 nan 0.000 0.493 249 D N -0.091 120.107 120.400 -0.336 0.000 2.198 249 D HA 0.076 4.715 4.640 -0.002 0.000 0.245 249 D C 1.113 177.347 176.300 -0.109 0.000 1.079 249 D CA -0.329 53.459 54.000 -0.354 0.000 0.854 249 D CB 1.557 41.954 40.800 -0.671 0.000 1.148 249 D HN -0.139 nan 8.370 nan 0.000 0.456 250 E N 2.285 122.457 120.200 -0.048 0.000 2.106 250 E HA -0.143 4.206 4.350 -0.002 0.000 0.192 250 E C 1.339 177.982 176.600 0.071 0.000 0.984 250 E CA 1.278 57.683 56.400 0.008 0.000 0.806 250 E CB -0.297 29.400 29.700 -0.004 0.000 0.750 250 E HN 0.652 nan 8.360 nan 0.000 0.458 251 C N -0.489 118.885 119.300 0.123 0.000 2.413 251 C HA -0.063 4.396 4.460 -0.002 0.000 0.277 251 C C 2.631 177.669 174.990 0.078 0.000 1.265 251 C CA 0.767 59.830 59.018 0.076 0.000 1.752 251 C CB -0.835 26.785 27.740 -0.200 0.000 1.998 251 C HN 0.308 nan 8.230 nan 0.000 0.489 252 V N 0.749 120.742 119.914 0.131 0.000 2.358 252 V HA -0.201 3.918 4.120 -0.002 0.000 0.246 252 V C 2.402 178.559 176.094 0.105 0.000 1.047 252 V CA 1.886 64.288 62.300 0.170 0.000 1.035 252 V CB -0.502 31.441 31.823 0.200 0.000 0.658 252 V HN 0.508 nan 8.190 nan 0.000 0.452 253 K N 0.194 120.632 120.400 0.064 0.000 2.009 253 K HA -0.113 4.206 4.320 -0.002 0.000 0.210 253 K C 1.918 178.548 176.600 0.049 0.000 1.049 253 K CA 1.752 58.065 56.287 0.044 0.000 0.929 253 K CB -0.457 32.054 32.500 0.019 0.000 0.714 253 K HN 0.360 nan 8.250 nan 0.000 0.440 254 I N 0.396 120.994 120.570 0.046 0.000 2.248 254 I HA -0.353 3.816 4.170 -0.002 0.000 0.248 254 I C 2.431 178.576 176.117 0.046 0.000 1.107 254 I CA 1.317 62.638 61.300 0.036 0.000 1.373 254 I CB -0.277 37.738 38.000 0.026 0.000 1.055 254 I HN 0.261 nan 8.210 nan 0.000 0.418 255 M N 0.088 119.730 119.600 0.069 0.000 2.067 255 M HA -0.206 4.273 4.480 -0.002 0.000 0.260 255 M C 2.458 178.834 176.300 0.128 0.000 1.069 255 M CA 1.886 57.249 55.300 0.106 0.000 1.117 255 M CB -0.263 32.431 32.600 0.157 0.000 1.334 255 M HN 0.088 nan 8.290 nan 0.000 0.407 256 R N -0.243 120.321 120.500 0.107 0.000 2.241 256 R HA -0.071 4.268 4.340 -0.002 0.000 0.224 256 R C 0.542 176.902 176.300 0.100 0.000 1.101 256 R CA 0.930 57.092 56.100 0.103 0.000 0.995 256 R CB -0.462 29.881 30.300 0.071 0.000 0.870 256 R HN 0.565 nan 8.270 nan 0.000 0.463 257 N N -0.036 118.714 118.700 0.083 0.000 2.273 257 N HA 0.165 4.904 4.740 -0.002 0.000 0.231 257 N C -0.955 174.595 175.510 0.066 0.000 1.134 257 N CA -0.475 52.612 53.050 0.063 0.000 0.856 257 N CB 1.186 39.697 38.487 0.040 0.000 1.068 257 N HN 0.062 nan 8.380 nan 0.000 0.510 258 A N 0.687 123.570 122.820 0.104 0.000 2.276 258 A HA 0.416 4.735 4.320 -0.002 0.000 0.316 258 A C 0.797 178.428 177.584 0.077 0.000 1.229 258 A CA -0.449 51.646 52.037 0.096 0.000 0.851 258 A CB 0.469 19.543 19.000 0.123 0.000 1.165 258 A HN 0.093 nan 8.150 nan 0.000 0.513 272 K N 2.480 122.605 120.400 -0.458 0.000 2.604 272 K HA 0.408 4.727 4.320 -0.002 0.000 0.247 272 K C -0.900 175.441 176.600 -0.432 0.000 0.956 272 K CA -0.610 55.491 56.287 -0.310 0.000 0.896 272 K CB 1.070 33.539 32.500 -0.053 0.000 1.131 272 K HN 0.082 nan 8.250 nan 0.000 0.440 273 F N 1.892 121.776 119.950 -0.110 0.000 2.411 273 F HA 0.357 4.882 4.527 -0.002 0.000 0.350 273 F C 0.388 176.055 175.800 -0.221 0.000 1.114 273 F CA -1.027 56.772 58.000 -0.336 0.000 1.135 273 F CB 0.954 39.518 39.000 -0.726 0.000 1.120 273 F HN 0.002 nan 8.300 nan 0.000 0.495 274 V N 2.696 122.635 119.914 0.042 0.000 2.628 274 V HA 0.886 5.005 4.120 -0.002 0.000 0.306 274 V C -0.385 175.889 176.094 0.300 0.000 1.045 274 V CA -0.791 61.610 62.300 0.169 0.000 0.905 274 V CB 1.689 33.595 31.823 0.138 0.000 0.997 274 V HN 0.928 nan 8.190 nan 0.000 0.436 275 A N 3.203 126.203 122.820 0.299 0.000 2.488 275 A HA 0.803 5.122 4.320 -0.002 0.000 0.298 275 A C -1.047 176.599 177.584 0.103 0.000 1.044 275 A CA -0.388 51.764 52.037 0.191 0.000 0.693 275 A CB 1.621 20.777 19.000 0.260 0.000 1.272 275 A HN 0.813 nan 8.150 nan 0.000 0.402 276 C N 0.643 119.847 119.300 -0.161 0.000 2.634 276 C HA 0.901 5.359 4.460 -0.002 0.000 0.313 276 C C -0.966 173.662 174.990 -0.603 0.000 1.198 276 C CA -0.594 58.278 59.018 -0.243 0.000 1.605 276 C CB 0.803 28.421 27.740 -0.204 0.000 2.196 276 C HN 0.712 nan 8.230 nan 0.000 0.486 277 F N 0.433 120.182 119.950 -0.335 0.000 2.569 277 F HA 0.460 4.986 4.527 -0.002 0.000 0.312 277 F C 0.455 176.117 175.800 -0.231 0.000 1.109 277 F CA -0.324 57.538 58.000 -0.230 0.000 0.919 277 F CB 1.815 40.749 39.000 -0.110 0.000 1.211 277 F HN 0.403 nan 8.300 nan 0.000 0.446 278 T N 3.069 117.586 114.554 -0.061 0.000 2.856 278 T HA 0.220 4.569 4.350 -0.002 0.000 0.292 278 T C 0.169 174.878 174.700 0.014 0.000 0.980 278 T CA -0.611 61.431 62.100 -0.096 0.000 1.091 278 T CB 0.684 69.442 68.868 -0.182 0.000 0.936 278 T HN 0.290 nan 8.240 nan 0.000 0.503 279 R N 4.107 124.568 120.500 -0.065 0.000 2.351 279 R HA 0.162 4.501 4.340 -0.002 0.000 0.321 279 R C -0.167 175.988 176.300 -0.243 0.000 1.182 279 R CA -0.243 55.688 56.100 -0.282 0.000 1.011 279 R CB -0.974 29.208 30.300 -0.197 0.000 1.048 279 R HN 0.630 nan 8.270 nan 0.000 0.490 280 L N 6.409 127.479 121.223 -0.256 0.000 2.506 280 L HA 0.070 4.409 4.340 -0.002 0.000 0.281 280 L C -1.438 175.341 176.870 -0.152 0.000 1.228 280 L CA -1.253 53.490 54.840 -0.162 0.000 0.850 280 L CB 0.059 42.042 42.059 -0.127 0.000 1.110 280 L HN 0.328 nan 8.230 nan 0.000 0.496 281 P HA -0.003 nan 4.420 nan 0.000 0.269 281 P C -0.544 176.709 177.300 -0.078 0.000 1.209 281 P CA -0.177 62.873 63.100 -0.083 0.000 0.776 281 P CB 0.355 32.020 31.700 -0.059 0.000 0.876 282 T N 4.684 119.197 114.554 -0.068 0.000 2.851 282 T HA 0.251 4.599 4.350 -0.002 0.000 0.298 282 T C -1.954 172.723 174.700 -0.038 0.000 0.977 282 T CA -0.702 61.367 62.100 -0.052 0.000 1.126 282 T CB -0.664 68.181 68.868 -0.038 0.000 0.916 282 T HN 0.350 nan 8.240 nan 0.000 0.529 283 P HA 0.256 nan 4.420 nan 0.000 0.264 283 P C -0.833 176.454 177.300 -0.021 0.000 1.193 283 P CA -0.383 62.700 63.100 -0.028 0.000 0.763 283 P CB 0.261 31.944 31.700 -0.029 0.000 0.810 284 A N 4.373 127.182 122.820 -0.019 0.000 2.438 284 A HA 0.224 4.543 4.320 -0.002 0.000 0.280 284 A C 0.464 178.042 177.584 -0.011 0.000 1.160 284 A CA -0.240 51.789 52.037 -0.014 0.000 0.821 284 A CB -0.732 18.261 19.000 -0.013 0.000 1.101 284 A HN 0.554 nan 8.150 nan 0.000 0.515 285 I N 5.197 125.763 120.570 -0.007 0.000 2.373 285 I HA 0.104 4.273 4.170 -0.002 0.000 0.287 285 I C 0.294 176.410 176.117 -0.003 0.000 1.124 285 I CA -0.200 61.096 61.300 -0.006 0.000 1.273 285 I CB -0.188 37.809 38.000 -0.004 0.000 1.578 285 I HN 0.592 nan 8.210 nan 0.000 0.572 286 L N 0.000 121.221 121.223 -0.004 0.000 2.949 286 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 286 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 286 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 286 L HN 0.000 nan 8.230 nan 0.000 0.502