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 3d8t_1_B DATA FIRST_RESID -1 DATA SEQUENCE TXMRIAYAGL RRKEEFKALA EKLGFTPLLF PVQATEKVPV PEYRDQVREL DATA SEQUENCE AQGVDLFLAT TGVGVRDLLE AGKALGLDLE GPLAKAFRLA RGAKAARALK DATA SEQUENCE EAGLPPHAVG DGTSKSLLPL LPQGRGVAAL QLYGKPLPLL ENALAERGYR DATA SEQUENCE VLPLMPYRHL PDPEGILRLE EAVLRGEVDA LAFVAAIQVE FLFEGAKDPK DATA SEQUENCE ALREALNTRV KALAVGRVTA DALREWGVKP FYVDETERLG SLLQGFKRAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 T HA 0.000 nan 4.350 nan 0.000 0.228 -1 T C 0.000 174.795 174.700 0.158 0.000 1.109 -1 T CA 0.000 62.155 62.100 0.092 0.000 1.349 -1 T CB 0.000 68.908 68.868 0.067 0.000 0.612 2 R N 2.804 123.377 120.500 0.122 0.000 2.205 2 R HA 0.660 5.000 4.340 -0.000 0.000 0.342 2 R C -0.423 175.920 176.300 0.072 0.000 1.058 2 R CA -0.076 56.087 56.100 0.104 0.000 0.904 2 R CB 0.435 30.790 30.300 0.091 0.000 1.089 2 R HN 0.503 nan 8.270 nan 0.000 0.471 3 I N 2.621 123.239 120.570 0.079 0.000 2.330 3 I HA 0.320 4.490 4.170 -0.000 0.000 0.289 3 I C 0.333 176.593 176.117 0.240 0.000 1.001 3 I CA -0.656 60.680 61.300 0.060 0.000 1.193 3 I CB 1.721 39.689 38.000 -0.053 0.000 1.345 3 I HN 0.573 nan 8.210 nan 0.000 0.461 4 A N 6.630 129.532 122.820 0.136 0.000 2.316 4 A HA 0.455 4.775 4.320 -0.000 0.000 0.284 4 A C -1.249 176.304 177.584 -0.052 0.000 1.115 4 A CA -0.207 51.912 52.037 0.136 0.000 0.812 4 A CB 0.520 19.610 19.000 0.150 0.000 1.064 4 A HN 0.710 nan 8.150 nan 0.000 0.489 5 Y N 1.623 121.666 120.300 -0.427 0.000 2.331 5 Y HA 0.491 5.041 4.550 -0.000 0.000 0.334 5 Y C 0.634 176.262 175.900 -0.454 0.000 0.960 5 Y CA -0.303 57.322 58.100 -0.791 0.000 1.130 5 Y CB 1.792 39.197 38.460 -1.757 0.000 1.164 5 Y HN 0.677 nan 8.280 nan 0.000 0.458 6 A N 4.161 126.470 122.820 -0.851 0.000 2.308 6 A HA 0.336 4.655 4.320 -0.000 0.000 0.217 6 A C 1.053 178.230 177.584 -0.678 0.000 1.216 6 A CA 0.439 52.095 52.037 -0.634 0.000 0.864 6 A CB -0.561 18.058 19.000 -0.634 0.000 0.902 6 A HN 0.872 nan 8.150 nan 0.000 0.499 7 G N -1.351 106.660 108.800 -1.315 0.000 2.599 7 G HA2 0.384 4.344 3.960 -0.000 0.000 0.264 7 G HA3 0.384 4.344 3.960 -0.000 0.000 0.264 7 G C 0.543 175.213 174.900 -0.384 0.000 1.200 7 G CA -0.113 44.441 45.100 -0.911 0.000 0.896 7 G HN 0.266 nan 8.290 nan 0.000 0.536 8 L N -0.881 120.271 121.223 -0.118 0.000 2.349 8 L HA 0.438 4.778 4.340 -0.000 0.000 0.200 8 L C 1.640 178.554 176.870 0.073 0.000 1.064 8 L CA 0.734 55.568 54.840 -0.011 0.000 0.821 8 L CB -0.308 41.757 42.059 0.009 0.000 1.027 8 L HN 0.445 nan 8.230 nan 0.000 0.476 9 R N -0.461 120.105 120.500 0.109 0.000 2.607 9 R HA 0.462 4.802 4.340 -0.000 0.000 0.261 9 R C -0.063 176.356 176.300 0.198 0.000 1.051 9 R CA -0.626 55.549 56.100 0.125 0.000 1.110 9 R CB 0.609 30.965 30.300 0.092 0.000 1.158 9 R HN 0.026 nan 8.270 nan 0.000 0.543 10 R N 0.094 120.663 120.500 0.116 0.000 3.776 10 R HA -0.240 4.100 4.340 -0.000 0.000 0.312 10 R C 0.571 176.861 176.300 -0.017 0.000 1.181 10 R CA 0.870 57.008 56.100 0.062 0.000 0.836 10 R CB -1.318 29.025 30.300 0.072 0.000 1.324 10 R HN 0.625 nan 8.270 nan 0.000 0.501 11 K N 0.888 121.315 120.400 0.045 0.000 2.063 11 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 11 K C 1.701 178.319 176.600 0.030 0.000 1.048 11 K CA 1.464 57.766 56.287 0.024 0.000 0.928 11 K CB 0.002 32.552 32.500 0.082 0.000 0.713 11 K HN 0.229 nan 8.250 nan 0.000 0.442 12 E N 0.653 120.867 120.200 0.023 0.000 2.072 12 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 12 E C 1.974 178.572 176.600 -0.003 0.000 0.985 12 E CA 0.935 57.343 56.400 0.013 0.000 0.801 12 E CB -0.050 29.655 29.700 0.008 0.000 0.750 12 E HN 0.391 nan 8.360 nan 0.000 0.452 13 E N 0.253 120.448 120.200 -0.007 0.000 2.038 13 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 13 E C 2.063 178.635 176.600 -0.047 0.000 1.000 13 E CA 1.004 57.392 56.400 -0.021 0.000 0.803 13 E CB -0.271 29.424 29.700 -0.007 0.000 0.750 13 E HN 0.153 nan 8.360 nan 0.000 0.448 14 F N 1.654 121.457 119.950 -0.245 0.000 2.043 14 F HA -0.258 4.269 4.527 -0.000 0.000 0.297 14 F C 2.145 177.842 175.800 -0.172 0.000 1.121 14 F CA 2.174 59.978 58.000 -0.327 0.000 1.199 14 F CB -0.173 38.377 39.000 -0.751 0.000 0.968 14 F HN -0.097 nan 8.300 nan 0.000 0.478 15 K N 0.164 120.495 120.400 -0.116 0.000 2.063 15 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 15 K C 2.334 178.831 176.600 -0.172 0.000 1.048 15 K CA 1.343 57.539 56.287 -0.151 0.000 0.928 15 K CB -0.659 31.843 32.500 0.004 0.000 0.713 15 K HN 0.409 nan 8.250 nan 0.000 0.442 16 A N 1.451 124.202 122.820 -0.114 0.000 1.877 16 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 16 A C 2.169 179.688 177.584 -0.108 0.000 1.186 16 A CA 1.359 53.343 52.037 -0.087 0.000 0.620 16 A CB -0.723 18.244 19.000 -0.055 0.000 0.822 16 A HN 0.156 nan 8.150 nan 0.000 0.443 17 L N -0.773 120.369 121.223 -0.135 0.000 1.994 17 L HA -0.210 4.129 4.340 -0.000 0.000 0.208 17 L C 3.141 179.938 176.870 -0.123 0.000 1.071 17 L CA 1.218 55.989 54.840 -0.115 0.000 0.745 17 L CB -0.608 41.389 42.059 -0.103 0.000 0.892 17 L HN 0.438 nan 8.230 nan 0.000 0.431 18 A N -0.272 122.398 122.820 -0.251 0.000 1.908 18 A HA -0.252 4.067 4.320 -0.000 0.000 0.218 18 A C 2.184 179.742 177.584 -0.043 0.000 1.181 18 A CA 1.934 53.887 52.037 -0.141 0.000 0.627 18 A CB -0.505 18.210 19.000 -0.476 0.000 0.818 18 A HN 0.457 nan 8.150 nan 0.000 0.445 19 E N -0.762 119.378 120.200 -0.101 0.000 2.072 19 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 19 E C 2.073 178.616 176.600 -0.095 0.000 0.985 19 E CA 1.276 57.630 56.400 -0.077 0.000 0.801 19 E CB -0.092 29.567 29.700 -0.067 0.000 0.750 19 E HN 0.613 nan 8.360 nan 0.000 0.452 20 K N 0.450 120.795 120.400 -0.091 0.000 2.209 20 K HA -0.092 4.227 4.320 -0.000 0.000 0.204 20 K C 1.415 177.937 176.600 -0.130 0.000 1.048 20 K CA 0.734 56.966 56.287 -0.092 0.000 0.940 20 K CB 0.128 32.587 32.500 -0.069 0.000 0.729 20 K HN 0.093 nan 8.250 nan 0.000 0.451 21 L N -0.706 120.414 121.223 -0.171 0.000 2.628 21 L HA 0.202 4.542 4.340 -0.000 0.000 0.229 21 L C 0.936 177.434 176.870 -0.620 0.000 1.137 21 L CA 0.326 54.977 54.840 -0.315 0.000 0.909 21 L CB 0.667 42.603 42.059 -0.206 0.000 1.137 21 L HN 0.435 nan 8.230 nan 0.000 0.470 22 G N -0.469 108.080 108.800 -0.418 0.000 2.157 22 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.248 22 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.248 22 G C 0.175 174.872 174.900 -0.338 0.000 0.979 22 G CA -0.337 44.534 45.100 -0.380 0.000 0.650 22 G HN 0.233 nan 8.290 nan 0.000 0.529 23 F N 0.532 120.461 119.950 -0.035 0.000 2.408 23 F HA 0.603 5.130 4.527 -0.000 0.000 0.325 23 F C 0.973 176.750 175.800 -0.038 0.000 1.082 23 F CA -0.599 57.389 58.000 -0.019 0.000 1.032 23 F CB 1.585 40.578 39.000 -0.012 0.000 1.259 23 F HN -0.087 nan 8.300 nan 0.000 0.503 24 T N 3.804 118.487 114.554 0.215 0.000 2.781 24 T HA 0.255 4.605 4.350 -0.000 0.000 0.305 24 T C -2.590 172.174 174.700 0.107 0.000 1.001 24 T CA -1.425 60.742 62.100 0.112 0.000 0.950 24 T CB 0.695 69.621 68.868 0.097 0.000 0.955 24 T HN 0.178 nan 8.240 nan 0.000 0.471 25 P HA 0.395 nan 4.420 nan 0.000 0.281 25 P C -0.936 176.486 177.300 0.202 0.000 1.252 25 P CA -0.478 62.712 63.100 0.149 0.000 0.778 25 P CB 0.985 32.698 31.700 0.022 0.000 0.895 26 L N 3.627 125.016 121.223 0.276 0.000 2.365 26 L HA 0.501 4.841 4.340 -0.000 0.000 0.273 26 L C 0.082 176.953 176.870 0.003 0.000 1.000 26 L CA -0.984 53.902 54.840 0.077 0.000 0.819 26 L CB 1.920 44.063 42.059 0.141 0.000 1.284 26 L HN 0.187 nan 8.230 nan 0.000 0.418 27 L N 3.513 124.583 121.223 -0.255 0.000 2.276 27 L HA 0.442 4.782 4.340 -0.000 0.000 0.286 27 L C -1.063 175.500 176.870 -0.512 0.000 1.024 27 L CA 0.004 54.698 54.840 -0.243 0.000 0.826 27 L CB 0.855 42.836 42.059 -0.130 0.000 1.211 27 L HN 0.488 nan 8.230 nan 0.000 0.422 28 F N 4.344 124.219 119.950 -0.124 0.000 2.710 28 F HA 0.284 4.811 4.527 -0.000 0.000 0.345 28 F C -2.070 173.604 175.800 -0.210 0.000 1.362 28 F CA -1.779 56.130 58.000 -0.152 0.000 1.175 28 F CB 1.279 40.179 39.000 -0.166 0.000 1.561 28 F HN 0.286 nan 8.300 nan 0.000 0.593 29 P HA 0.018 nan 4.420 nan 0.000 0.268 29 P C 0.584 177.833 177.300 -0.084 0.000 1.205 29 P CA 0.245 63.277 63.100 -0.113 0.000 0.771 29 P CB 1.954 33.602 31.700 -0.087 0.000 0.858 30 V N -0.553 119.299 119.914 -0.103 0.000 3.604 30 V HA 0.246 4.366 4.120 -0.000 0.000 0.277 30 V C 0.710 176.738 176.094 -0.109 0.000 1.399 30 V CA 0.445 62.698 62.300 -0.078 0.000 1.034 30 V CB -0.477 31.331 31.823 -0.024 0.000 0.824 30 V HN 0.413 nan 8.190 nan 0.000 0.439 31 Q N 0.083 119.842 119.800 -0.070 0.000 2.322 31 Q HA 0.745 5.085 4.340 -0.000 0.000 0.265 31 Q C 0.745 176.696 176.000 -0.082 0.000 0.985 31 Q CA 0.267 56.033 55.803 -0.063 0.000 0.849 31 Q CB 2.096 30.895 28.738 0.101 0.000 1.274 31 Q HN 0.422 nan 8.270 nan 0.000 0.449 32 A N 2.751 125.499 122.820 -0.121 0.000 1.956 32 A HA 0.122 4.442 4.320 -0.000 0.000 0.212 32 A C 0.634 178.207 177.584 -0.017 0.000 1.188 32 A CA 1.309 53.302 52.037 -0.074 0.000 0.675 32 A CB 0.275 19.214 19.000 -0.102 0.000 0.845 32 A HN 0.737 nan 8.150 nan 0.000 0.455 33 T N -2.912 111.653 114.554 0.019 0.000 2.883 33 T HA 0.642 4.991 4.350 -0.000 0.000 0.296 33 T C -1.098 173.697 174.700 0.158 0.000 1.117 33 T CA -0.692 61.444 62.100 0.060 0.000 1.006 33 T CB 2.158 71.045 68.868 0.032 0.000 1.191 33 T HN 0.195 nan 8.240 nan 0.000 0.508 34 E N 0.459 120.737 120.200 0.129 0.000 2.260 34 E HA 0.349 4.698 4.350 -0.000 0.000 0.266 34 E C -1.006 175.593 176.600 -0.002 0.000 0.887 34 E CA -0.793 55.735 56.400 0.213 0.000 0.777 34 E CB 1.196 31.003 29.700 0.178 0.000 1.205 34 E HN 0.867 nan 8.360 nan 0.000 0.414 35 K N 2.151 122.368 120.400 -0.305 0.000 3.730 35 K HA -0.151 4.168 4.320 -0.000 0.000 0.276 35 K C -1.417 175.147 176.600 -0.059 0.000 0.904 35 K CA 0.304 56.400 56.287 -0.317 0.000 0.741 35 K CB -0.948 31.382 32.500 -0.282 0.000 1.542 35 K HN 0.235 nan 8.250 nan 0.000 0.446 36 V N 2.785 122.697 119.914 -0.005 0.000 2.364 36 V HA 0.228 4.348 4.120 -0.000 0.000 0.272 36 V C -1.799 174.380 176.094 0.142 0.000 1.036 36 V CA -1.697 60.650 62.300 0.078 0.000 0.880 36 V CB 1.262 33.097 31.823 0.020 0.000 0.991 36 V HN 0.354 nan 8.190 nan 0.000 0.460 37 P HA -0.018 nan 4.420 nan 0.000 0.264 37 P C -0.450 176.795 177.300 -0.092 0.000 1.179 37 P CA 0.200 63.254 63.100 -0.077 0.000 0.763 37 P CB 0.368 32.037 31.700 -0.052 0.000 0.806 38 V N 6.861 126.672 119.914 -0.171 0.000 2.334 38 V HA 0.111 4.231 4.120 -0.000 0.000 0.267 38 V C -1.281 174.799 176.094 -0.023 0.000 1.040 38 V CA -1.003 61.253 62.300 -0.073 0.000 0.866 38 V CB 0.878 32.657 31.823 -0.072 0.000 1.019 38 V HN 0.583 nan 8.190 nan 0.000 0.468 39 P HA -0.146 nan 4.420 nan 0.000 0.218 39 P C 1.233 178.549 177.300 0.027 0.000 1.148 39 P CA 0.842 63.946 63.100 0.007 0.000 0.822 39 P CB 0.395 32.098 31.700 0.005 0.000 0.784 40 E N -1.941 118.281 120.200 0.038 0.000 2.476 40 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 40 E C 1.358 177.997 176.600 0.065 0.000 1.064 40 E CA -0.258 56.164 56.400 0.038 0.000 0.866 40 E CB -0.407 29.310 29.700 0.028 0.000 0.952 40 E HN 0.295 nan 8.360 nan 0.000 0.492 41 Y N 0.915 121.185 120.300 -0.051 0.000 2.145 41 Y HA -0.244 4.306 4.550 -0.000 0.000 0.286 41 Y C 2.200 178.078 175.900 -0.036 0.000 1.145 41 Y CA 1.660 59.729 58.100 -0.052 0.000 1.148 41 Y CB 0.153 38.556 38.460 -0.095 0.000 0.981 41 Y HN -0.018 nan 8.280 nan 0.000 0.507 42 R N 0.221 120.630 120.500 -0.152 0.000 2.103 42 R HA -0.199 4.141 4.340 -0.000 0.000 0.242 42 R C 1.685 177.870 176.300 -0.191 0.000 1.142 42 R CA 1.844 57.809 56.100 -0.225 0.000 0.960 42 R CB -0.323 29.923 30.300 -0.089 0.000 0.858 42 R HN 0.425 nan 8.270 nan 0.000 0.439 43 D N 0.064 120.398 120.400 -0.110 0.000 2.219 43 D HA -0.123 4.517 4.640 -0.000 0.000 0.205 43 D C 1.831 178.081 176.300 -0.084 0.000 0.970 43 D CA 1.037 54.991 54.000 -0.077 0.000 0.851 43 D CB -0.028 40.750 40.800 -0.038 0.000 0.943 43 D HN 0.317 nan 8.370 nan 0.000 0.488 44 Q N -0.034 119.705 119.800 -0.101 0.000 2.123 44 Q HA -0.056 4.284 4.340 -0.000 0.000 0.199 44 Q C 2.296 178.220 176.000 -0.126 0.000 0.966 44 Q CA 0.649 56.407 55.803 -0.075 0.000 0.845 44 Q CB 0.207 28.940 28.738 -0.009 0.000 0.907 44 Q HN 0.138 nan 8.270 nan 0.000 0.439 45 V N 0.891 120.643 119.914 -0.271 0.000 2.343 45 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 45 V C 2.105 178.113 176.094 -0.143 0.000 1.051 45 V CA 1.797 63.945 62.300 -0.253 0.000 1.036 45 V CB -0.530 31.043 31.823 -0.417 0.000 0.654 45 V HN 0.293 nan 8.190 nan 0.000 0.451 46 R N -0.058 120.364 120.500 -0.130 0.000 2.103 46 R HA -0.245 4.095 4.340 -0.000 0.000 0.242 46 R C 2.397 178.666 176.300 -0.053 0.000 1.142 46 R CA 1.991 58.044 56.100 -0.079 0.000 0.960 46 R CB -0.334 29.926 30.300 -0.067 0.000 0.858 46 R HN 0.649 nan 8.270 nan 0.000 0.439 47 E N 0.678 120.851 120.200 -0.046 0.000 2.106 47 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 47 E C 1.918 178.511 176.600 -0.012 0.000 0.984 47 E CA 0.721 57.108 56.400 -0.021 0.000 0.806 47 E CB 0.019 29.714 29.700 -0.009 0.000 0.750 47 E HN 0.120 nan 8.360 nan 0.000 0.458 48 L N 1.115 122.328 121.223 -0.018 0.000 2.012 48 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 48 L C 2.214 179.072 176.870 -0.021 0.000 1.073 48 L CA 2.352 57.189 54.840 -0.004 0.000 0.748 48 L CB -0.875 41.178 42.059 -0.010 0.000 0.891 48 L HN 0.146 nan 8.230 nan 0.000 0.431 49 A N -1.336 121.460 122.820 -0.039 0.000 2.125 49 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 49 A C 2.016 179.587 177.584 -0.023 0.000 1.156 49 A CA 1.298 53.312 52.037 -0.039 0.000 0.671 49 A CB -0.503 18.469 19.000 -0.046 0.000 0.794 49 A HN 0.664 nan 8.150 nan 0.000 0.459 50 Q N -0.851 118.941 119.800 -0.013 0.000 2.435 50 Q HA 0.210 4.550 4.340 -0.000 0.000 0.207 50 Q C 0.738 176.742 176.000 0.006 0.000 0.956 50 Q CA 0.873 56.674 55.803 -0.003 0.000 0.917 50 Q CB -0.107 28.631 28.738 -0.001 0.000 0.997 50 Q HN 0.896 nan 8.270 nan 0.000 0.497 51 G N 0.147 108.953 108.800 0.010 0.000 2.841 51 G HA2 0.043 4.003 3.960 -0.000 0.000 0.684 51 G HA3 0.043 4.003 3.960 -0.000 0.000 0.684 51 G C -0.792 174.133 174.900 0.041 0.000 1.273 51 G CA -0.401 44.713 45.100 0.022 0.000 0.811 51 G HN 0.285 nan 8.290 nan 0.000 0.631 52 V N -0.907 119.040 119.914 0.056 0.000 3.040 52 V HA 0.871 4.991 4.120 -0.000 0.000 0.312 52 V C 0.514 176.669 176.094 0.101 0.000 1.115 52 V CA -0.211 62.138 62.300 0.081 0.000 0.998 52 V CB 2.178 34.058 31.823 0.095 0.000 1.042 52 V HN 0.577 nan 8.190 nan 0.000 0.433 53 D N 1.108 121.582 120.400 0.123 0.000 2.271 53 D HA 0.307 4.947 4.640 -0.000 0.000 0.206 53 D C 0.145 176.532 176.300 0.144 0.000 0.967 53 D CA 1.120 55.217 54.000 0.162 0.000 0.867 53 D CB 0.543 41.504 40.800 0.269 0.000 0.960 53 D HN 0.575 nan 8.370 nan 0.000 0.509 54 L N -0.493 120.752 121.223 0.038 0.000 2.434 54 L HA 0.507 4.847 4.340 -0.000 0.000 0.260 54 L C -1.952 174.975 176.870 0.094 0.000 0.983 54 L CA -1.043 53.799 54.840 0.004 0.000 0.820 54 L CB 2.176 43.979 42.059 -0.426 0.000 1.361 54 L HN -0.179 nan 8.230 nan 0.000 0.410 55 F N 5.099 125.062 119.950 0.021 0.000 2.539 55 F HA 0.629 5.156 4.527 -0.000 0.000 0.318 55 F C -1.926 173.891 175.800 0.028 0.000 1.135 55 F CA -0.562 57.446 58.000 0.014 0.000 0.915 55 F CB 1.659 40.674 39.000 0.025 0.000 1.176 55 F HN 0.378 nan 8.300 nan 0.000 0.440 56 L N 6.169 126.923 121.223 -0.782 0.000 2.349 56 L HA 0.864 5.204 4.340 -0.000 0.000 0.278 56 L C -1.073 175.301 176.870 -0.826 0.000 0.996 56 L CA -0.560 53.931 54.840 -0.583 0.000 0.825 56 L CB 1.381 43.270 42.059 -0.285 0.000 1.243 56 L HN 0.843 nan 8.230 nan 0.000 0.412 57 A N 2.204 124.702 122.820 -0.536 0.000 2.305 57 A HA 0.558 4.878 4.320 -0.000 0.000 0.322 57 A C 0.677 178.208 177.584 -0.088 0.000 1.187 57 A CA 0.076 51.947 52.037 -0.277 0.000 0.825 57 A CB 1.157 20.154 19.000 -0.005 0.000 1.164 57 A HN 0.838 nan 8.150 nan 0.000 0.498 58 T N -1.426 113.125 114.554 -0.004 0.000 3.034 58 T HA 0.247 4.597 4.350 -0.000 0.000 0.248 58 T C 0.761 175.508 174.700 0.078 0.000 1.040 58 T CA 1.074 63.222 62.100 0.080 0.000 1.107 58 T CB -0.350 68.655 68.868 0.228 0.000 0.932 58 T HN 1.143 nan 8.240 nan 0.000 0.474 59 T N -2.020 112.585 114.554 0.086 0.000 2.903 59 T HA 0.678 5.028 4.350 -0.000 0.000 0.299 59 T C 1.335 176.071 174.700 0.061 0.000 1.093 59 T CA -0.219 61.912 62.100 0.051 0.000 1.002 59 T CB 1.558 70.456 68.868 0.048 0.000 1.127 59 T HN 0.061 nan 8.240 nan 0.000 0.488 60 G N 0.656 109.478 108.800 0.037 0.000 2.421 60 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.216 60 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.216 60 G C 1.499 176.432 174.900 0.056 0.000 1.171 60 G CA 1.194 46.319 45.100 0.043 0.000 0.775 60 G HN 1.089 nan 8.290 nan 0.000 0.543 61 V N 0.215 120.158 119.914 0.049 0.000 2.332 61 V HA -0.036 4.084 4.120 -0.000 0.000 0.248 61 V C 2.883 179.029 176.094 0.087 0.000 1.055 61 V CA 2.006 64.342 62.300 0.059 0.000 1.038 61 V CB -1.526 30.327 31.823 0.049 0.000 0.651 61 V HN 0.314 nan 8.190 nan 0.000 0.450 62 G N -0.064 108.798 108.800 0.105 0.000 2.408 62 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.217 62 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.217 62 G C 1.568 176.565 174.900 0.162 0.000 1.150 62 G CA 1.184 46.366 45.100 0.136 0.000 0.776 62 G HN 0.430 nan 8.290 nan 0.000 0.542 63 V N 0.567 120.575 119.914 0.155 0.000 2.307 63 V HA -0.127 3.993 4.120 -0.000 0.000 0.245 63 V C 2.923 179.086 176.094 0.116 0.000 1.045 63 V CA 1.847 64.252 62.300 0.176 0.000 1.024 63 V CB -0.440 31.482 31.823 0.164 0.000 0.651 63 V HN 0.302 nan 8.190 nan 0.000 0.449 64 R N 0.025 120.578 120.500 0.089 0.000 2.081 64 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 64 R C 2.050 178.396 176.300 0.077 0.000 1.131 64 R CA 1.790 57.930 56.100 0.066 0.000 0.960 64 R CB -0.460 29.872 30.300 0.053 0.000 0.856 64 R HN 0.506 nan 8.270 nan 0.000 0.436 65 D N 0.717 121.177 120.400 0.100 0.000 2.144 65 D HA -0.132 4.508 4.640 -0.000 0.000 0.200 65 D C 1.806 178.197 176.300 0.151 0.000 0.978 65 D CA 0.690 54.761 54.000 0.118 0.000 0.833 65 D CB -0.192 40.683 40.800 0.125 0.000 0.961 65 D HN 0.042 nan 8.370 nan 0.000 0.470 66 L N 0.520 121.845 121.223 0.171 0.000 2.017 66 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 66 L C 2.030 178.947 176.870 0.079 0.000 1.073 66 L CA 1.499 56.449 54.840 0.183 0.000 0.745 66 L CB -0.554 41.627 42.059 0.203 0.000 0.894 66 L HN 0.012 nan 8.230 nan 0.000 0.432 67 L N -0.737 120.515 121.223 0.048 0.000 2.109 67 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 67 L C 2.558 179.434 176.870 0.010 0.000 1.086 67 L CA 1.263 56.103 54.840 0.001 0.000 0.760 67 L CB -0.576 41.477 42.059 -0.011 0.000 0.910 67 L HN 0.340 nan 8.230 nan 0.000 0.437 68 E N 0.813 121.034 120.200 0.034 0.000 2.077 68 E HA -0.190 4.159 4.350 -0.000 0.000 0.193 68 E C 2.110 178.730 176.600 0.034 0.000 0.989 68 E CA 1.498 57.918 56.400 0.034 0.000 0.800 68 E CB -0.080 29.647 29.700 0.045 0.000 0.746 68 E HN 0.340 nan 8.360 nan 0.000 0.452 69 A N 0.441 123.295 122.820 0.057 0.000 1.865 69 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 69 A C 2.535 180.110 177.584 -0.015 0.000 1.191 69 A CA 2.088 54.151 52.037 0.043 0.000 0.623 69 A CB -1.598 17.459 19.000 0.096 0.000 0.826 69 A HN 0.436 nan 8.150 nan 0.000 0.444 70 G N -0.389 108.393 108.800 -0.030 0.000 2.476 70 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.218 70 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.218 70 G C 1.696 176.575 174.900 -0.035 0.000 1.164 70 G CA 1.326 46.396 45.100 -0.050 0.000 0.768 70 G HN 0.608 nan 8.290 nan 0.000 0.560 71 K N 0.518 120.906 120.400 -0.021 0.000 2.057 71 K HA 0.123 4.443 4.320 -0.000 0.000 0.206 71 K C 2.968 179.561 176.600 -0.011 0.000 1.050 71 K CA 0.888 57.166 56.287 -0.015 0.000 0.935 71 K CB -0.244 32.250 32.500 -0.009 0.000 0.715 71 K HN 0.261 nan 8.250 nan 0.000 0.439 72 A N 1.302 124.120 122.820 -0.004 0.000 1.978 72 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 72 A C 1.921 179.498 177.584 -0.011 0.000 1.170 72 A CA 1.321 53.357 52.037 -0.001 0.000 0.636 72 A CB -0.559 18.447 19.000 0.011 0.000 0.810 72 A HN 0.195 nan 8.150 nan 0.000 0.448 73 L N -1.000 120.209 121.223 -0.023 0.000 2.599 73 L HA 0.193 4.533 4.340 -0.000 0.000 0.230 73 L C 1.533 178.385 176.870 -0.029 0.000 1.141 73 L CA 0.404 55.224 54.840 -0.032 0.000 0.877 73 L CB -0.329 41.697 42.059 -0.055 0.000 1.009 73 L HN 0.557 nan 8.230 nan 0.000 0.447 74 G N 0.900 109.686 108.800 -0.024 0.000 2.221 74 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.265 74 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.265 74 G C -0.003 174.881 174.900 -0.026 0.000 1.041 74 G CA 0.016 45.103 45.100 -0.022 0.000 0.807 74 G HN 0.255 nan 8.290 nan 0.000 0.502 75 L N -0.220 120.983 121.223 -0.033 0.000 2.331 75 L HA 0.521 4.861 4.340 -0.000 0.000 0.275 75 L C -0.013 176.833 176.870 -0.039 0.000 1.022 75 L CA -1.043 53.773 54.840 -0.039 0.000 0.812 75 L CB 1.553 43.580 42.059 -0.052 0.000 1.257 75 L HN 0.139 nan 8.230 nan 0.000 0.435 76 D N 2.242 122.619 120.400 -0.038 0.000 2.411 76 D HA 0.233 4.873 4.640 -0.000 0.000 0.225 76 D C 0.535 176.802 176.300 -0.054 0.000 1.156 76 D CA -0.033 53.943 54.000 -0.041 0.000 0.874 76 D CB 0.870 41.651 40.800 -0.032 0.000 1.034 76 D HN 0.367 nan 8.370 nan 0.000 0.502 77 L N 2.570 123.752 121.223 -0.069 0.000 2.354 77 L HA 0.122 4.462 4.340 -0.000 0.000 0.212 77 L C 1.981 178.782 176.870 -0.115 0.000 1.091 77 L CA 0.168 54.947 54.840 -0.101 0.000 0.828 77 L CB -0.015 41.971 42.059 -0.122 0.000 0.973 77 L HN 0.402 nan 8.230 nan 0.000 0.461 78 E N 0.809 120.955 120.200 -0.089 0.000 2.077 78 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 78 E C 2.202 178.763 176.600 -0.065 0.000 0.989 78 E CA 1.173 57.523 56.400 -0.082 0.000 0.800 78 E CB -0.208 29.457 29.700 -0.059 0.000 0.746 78 E HN 0.523 nan 8.360 nan 0.000 0.452 79 G N 2.000 110.771 108.800 -0.048 0.000 2.480 79 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 79 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 79 G C -0.831 174.052 174.900 -0.029 0.000 1.200 79 G CA 0.702 45.783 45.100 -0.031 0.000 0.782 79 G HN 0.226 nan 8.290 nan 0.000 0.554 80 P HA -0.064 nan 4.420 nan 0.000 0.216 80 P C 2.041 179.322 177.300 -0.033 0.000 1.153 80 P CA 0.825 63.909 63.100 -0.026 0.000 0.858 80 P CB -0.147 31.531 31.700 -0.035 0.000 0.789 81 L N -1.289 119.880 121.223 -0.088 0.000 2.141 81 L HA -0.099 4.240 4.340 -0.000 0.000 0.209 81 L C 2.427 179.277 176.870 -0.033 0.000 1.094 81 L CA 1.331 56.102 54.840 -0.115 0.000 0.763 81 L CB -1.122 40.776 42.059 -0.268 0.000 0.908 81 L HN -0.051 nan 8.230 nan 0.000 0.437 82 A N 0.132 122.936 122.820 -0.027 0.000 2.067 82 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 82 A C 1.963 179.574 177.584 0.045 0.000 1.158 82 A CA 1.253 53.294 52.037 0.007 0.000 0.661 82 A CB -0.225 18.771 19.000 -0.007 0.000 0.801 82 A HN 0.343 nan 8.150 nan 0.000 0.452 83 K N -0.430 119.995 120.400 0.041 0.000 2.437 83 K HA 0.451 4.771 4.320 -0.000 0.000 0.205 83 K C -0.007 176.648 176.600 0.093 0.000 1.026 83 K CA 0.231 56.553 56.287 0.058 0.000 1.153 83 K CB 0.453 32.977 32.500 0.040 0.000 0.863 83 K HN 0.389 nan 8.250 nan 0.000 0.502 84 A N 0.692 123.587 122.820 0.124 0.000 2.355 84 A HA 0.474 4.794 4.320 -0.000 0.000 0.324 84 A C -1.145 176.604 177.584 0.274 0.000 1.117 84 A CA -0.695 51.451 52.037 0.182 0.000 0.785 84 A CB 0.477 19.581 19.000 0.174 0.000 1.254 84 A HN 0.287 nan 8.150 nan 0.000 0.453 85 F N 1.900 121.935 119.950 0.141 0.000 2.543 85 F HA 0.349 4.875 4.527 -0.000 0.000 0.375 85 F C 0.804 176.772 175.800 0.280 0.000 1.075 85 F CA 0.666 58.787 58.000 0.202 0.000 1.225 85 F CB 0.463 39.508 39.000 0.075 0.000 1.099 85 F HN 0.539 nan 8.300 nan 0.000 0.561 86 R N 6.634 127.361 120.500 0.380 0.000 2.445 86 R HA 0.645 4.985 4.340 -0.000 0.000 0.308 86 R C -1.503 174.876 176.300 0.130 0.000 0.961 86 R CA -0.954 55.271 56.100 0.209 0.000 0.862 86 R CB 1.737 32.048 30.300 0.019 0.000 1.144 86 R HN 0.571 nan 8.270 nan 0.000 0.447 87 L N 1.416 122.725 121.223 0.144 0.000 2.370 87 L HA 0.754 5.094 4.340 -0.000 0.000 0.266 87 L C -0.574 176.302 176.870 0.011 0.000 1.002 87 L CA -0.632 54.265 54.840 0.096 0.000 0.818 87 L CB 2.224 44.355 42.059 0.118 0.000 1.325 87 L HN 0.710 nan 8.230 nan 0.000 0.418 88 A N 1.427 124.253 122.820 0.011 0.000 2.356 88 A HA 0.569 4.889 4.320 -0.000 0.000 0.310 88 A C 0.602 178.183 177.584 -0.005 0.000 1.075 88 A CA -0.577 51.458 52.037 -0.004 0.000 0.746 88 A CB 1.391 20.395 19.000 0.007 0.000 1.221 88 A HN 0.849 nan 8.150 nan 0.000 0.443 89 R N 1.786 122.280 120.500 -0.010 0.000 2.081 89 R HA 0.063 4.403 4.340 -0.000 0.000 0.235 89 R C 0.856 177.150 176.300 -0.009 0.000 1.131 89 R CA 1.917 58.014 56.100 -0.006 0.000 0.960 89 R CB 0.043 30.347 30.300 0.007 0.000 0.856 89 R HN 0.893 nan 8.270 nan 0.000 0.436 90 G N -2.641 106.154 108.800 -0.009 0.000 2.782 90 G HA2 0.451 4.411 3.960 -0.000 0.000 0.304 90 G HA3 0.451 4.411 3.960 -0.000 0.000 0.304 90 G C -0.043 174.851 174.900 -0.010 0.000 1.315 90 G CA -0.085 45.007 45.100 -0.014 0.000 0.791 90 G HN 0.136 nan 8.290 nan 0.000 0.519 91 A N -0.347 122.465 122.820 -0.014 0.000 1.933 91 A HA 0.026 4.346 4.320 -0.000 0.000 0.218 91 A C 2.134 179.713 177.584 -0.007 0.000 1.175 91 A CA 2.128 54.159 52.037 -0.011 0.000 0.628 91 A CB -0.417 18.575 19.000 -0.014 0.000 0.814 91 A HN 0.541 nan 8.150 nan 0.000 0.444 92 K N -0.466 119.929 120.400 -0.009 0.000 2.057 92 K HA 0.016 4.336 4.320 -0.000 0.000 0.206 92 K C 2.337 178.943 176.600 0.010 0.000 1.050 92 K CA 1.010 57.295 56.287 -0.003 0.000 0.935 92 K CB -0.283 32.211 32.500 -0.011 0.000 0.715 92 K HN 0.425 nan 8.250 nan 0.000 0.439 93 A N 1.533 124.362 122.820 0.014 0.000 1.898 93 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 93 A C 2.359 179.964 177.584 0.035 0.000 1.181 93 A CA 1.786 53.843 52.037 0.034 0.000 0.620 93 A CB -0.638 18.381 19.000 0.031 0.000 0.819 93 A HN 0.324 nan 8.150 nan 0.000 0.442 94 A N -0.225 122.604 122.820 0.015 0.000 1.877 94 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 94 A C 2.284 179.870 177.584 0.002 0.000 1.186 94 A CA 1.718 53.758 52.037 0.005 0.000 0.620 94 A CB -0.522 18.474 19.000 -0.006 0.000 0.822 94 A HN 0.546 nan 8.150 nan 0.000 0.443 95 R N -0.298 120.203 120.500 0.003 0.000 2.081 95 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 95 R C 2.269 178.573 176.300 0.007 0.000 1.131 95 R CA 1.433 57.533 56.100 0.000 0.000 0.960 95 R CB -0.428 29.872 30.300 -0.001 0.000 0.856 95 R HN 0.422 nan 8.270 nan 0.000 0.436 96 A N 1.410 124.241 122.820 0.019 0.000 1.902 96 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 96 A C 2.253 179.851 177.584 0.025 0.000 1.181 96 A CA 1.236 53.289 52.037 0.027 0.000 0.623 96 A CB -0.582 18.446 19.000 0.046 0.000 0.818 96 A HN 0.353 nan 8.150 nan 0.000 0.443 97 L N -0.956 120.286 121.223 0.033 0.000 2.012 97 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 97 L C 2.674 179.535 176.870 -0.015 0.000 1.073 97 L CA 2.063 56.914 54.840 0.019 0.000 0.748 97 L CB -0.391 41.691 42.059 0.038 0.000 0.891 97 L HN 0.429 nan 8.230 nan 0.000 0.431 98 K N 0.220 120.610 120.400 -0.018 0.000 2.057 98 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 98 K C 1.940 178.527 176.600 -0.021 0.000 1.049 98 K CA 1.481 57.752 56.287 -0.027 0.000 0.931 98 K CB 0.047 32.532 32.500 -0.024 0.000 0.714 98 K HN 0.287 nan 8.250 nan 0.000 0.440 99 E N -0.574 119.619 120.200 -0.012 0.000 2.204 99 E HA -0.144 4.205 4.350 -0.000 0.000 0.195 99 E C 1.452 178.044 176.600 -0.012 0.000 0.990 99 E CA 0.909 57.303 56.400 -0.009 0.000 0.821 99 E CB 0.023 29.721 29.700 -0.002 0.000 0.750 99 E HN 0.379 nan 8.360 nan 0.000 0.477 100 A N 0.124 122.934 122.820 -0.016 0.000 2.238 100 A HA 0.272 4.592 4.320 -0.000 0.000 0.208 100 A C 1.579 179.143 177.584 -0.033 0.000 1.177 100 A CA 0.687 52.709 52.037 -0.024 0.000 0.804 100 A CB -0.236 18.746 19.000 -0.030 0.000 0.823 100 A HN 0.299 nan 8.150 nan 0.000 0.482 101 G N -1.234 107.546 108.800 -0.032 0.000 2.137 101 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.237 101 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.237 101 G C 0.081 174.952 174.900 -0.048 0.000 1.002 101 G CA 0.372 45.450 45.100 -0.035 0.000 0.702 101 G HN 0.626 nan 8.290 nan 0.000 0.515 102 L N 0.603 121.790 121.223 -0.059 0.000 2.783 102 L HA 0.293 4.632 4.340 -0.000 0.000 0.265 102 L C -2.209 174.594 176.870 -0.112 0.000 1.398 102 L CA -1.920 52.870 54.840 -0.084 0.000 0.802 102 L CB 1.399 43.406 42.059 -0.087 0.000 1.126 102 L HN -0.106 nan 8.230 nan 0.000 0.529 103 P HA 0.057 nan 4.420 nan 0.000 0.264 103 P C -2.353 174.788 177.300 -0.265 0.000 1.183 103 P CA -0.732 62.282 63.100 -0.142 0.000 0.763 103 P CB -0.286 31.345 31.700 -0.116 0.000 0.807 104 P HA 0.045 nan 4.420 nan 0.000 0.274 104 P C 0.534 177.625 177.300 -0.348 0.000 1.231 104 P CA 0.153 63.095 63.100 -0.262 0.000 0.790 104 P CB 0.599 32.244 31.700 -0.092 0.000 0.951 105 H N 0.555 119.505 119.070 -0.201 0.000 2.470 105 H HA 0.270 4.826 4.556 -0.000 0.000 0.289 105 H C 0.769 176.004 175.328 -0.154 0.000 1.033 105 H CA 0.838 56.702 56.048 -0.306 0.000 1.331 105 H CB 0.229 29.505 29.762 -0.810 0.000 1.414 105 H HN 0.510 nan 8.280 nan 0.000 0.545 106 A N 0.458 123.296 122.820 0.031 0.000 2.574 106 A HA 0.565 4.884 4.320 -0.000 0.000 0.297 106 A C -1.237 176.380 177.584 0.055 0.000 1.062 106 A CA -0.511 51.578 52.037 0.086 0.000 0.686 106 A CB 1.842 20.960 19.000 0.197 0.000 1.285 106 A HN -0.028 nan 8.150 nan 0.000 0.403 107 V N 1.281 121.217 119.914 0.037 0.000 2.686 107 V HA 0.697 4.817 4.120 -0.000 0.000 0.306 107 V C 0.898 177.001 176.094 0.014 0.000 1.065 107 V CA 0.010 62.321 62.300 0.018 0.000 0.894 107 V CB 1.685 33.509 31.823 0.002 0.000 1.004 107 V HN 1.409 nan 8.190 nan 0.000 0.424 108 G N 1.876 110.680 108.800 0.006 0.000 2.494 108 G HA2 0.357 4.317 3.960 -0.000 0.000 0.270 108 G HA3 0.357 4.317 3.960 -0.000 0.000 0.270 108 G C 0.264 175.156 174.900 -0.013 0.000 1.423 108 G CA 0.383 45.480 45.100 -0.004 0.000 1.055 108 G HN 0.833 nan 8.290 nan 0.000 0.536 109 D N -2.805 117.581 120.400 -0.023 0.000 2.368 109 D HA 0.285 4.924 4.640 -0.000 0.000 0.218 109 D C 1.362 177.642 176.300 -0.035 0.000 1.112 109 D CA 0.588 54.571 54.000 -0.029 0.000 0.834 109 D CB 0.182 40.962 40.800 -0.034 0.000 0.953 109 D HN 1.071 nan 8.370 nan 0.000 0.505 110 G N -0.037 108.744 108.800 -0.033 0.000 2.218 110 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 110 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 110 G C 0.366 175.240 174.900 -0.044 0.000 0.994 110 G CA 0.144 45.221 45.100 -0.039 0.000 0.637 110 G HN 0.797 nan 8.290 nan 0.000 0.505 111 T N -1.857 112.668 114.554 -0.048 0.000 2.855 111 T HA 0.728 5.078 4.350 -0.000 0.000 0.281 111 T C 1.229 175.900 174.700 -0.049 0.000 1.007 111 T CA 0.666 62.730 62.100 -0.060 0.000 1.009 111 T CB 1.968 70.777 68.868 -0.099 0.000 0.983 111 T HN 0.166 nan 8.240 nan 0.000 0.455 112 S N 1.736 117.414 115.700 -0.037 0.000 2.382 112 S HA -0.132 4.337 4.470 -0.000 0.000 0.228 112 S C 1.951 176.515 174.600 -0.061 0.000 1.027 112 S CA 1.658 59.840 58.200 -0.029 0.000 0.991 112 S CB -0.412 62.789 63.200 0.002 0.000 0.823 112 S HN 0.946 nan 8.310 nan 0.000 0.469 113 K N 2.121 122.459 120.400 -0.105 0.000 2.113 113 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 113 K C 2.035 178.589 176.600 -0.077 0.000 1.047 113 K CA 1.795 58.015 56.287 -0.112 0.000 0.928 113 K CB -0.796 31.606 32.500 -0.164 0.000 0.716 113 K HN 0.392 nan 8.250 nan 0.000 0.446 114 S N 1.103 116.762 115.700 -0.069 0.000 2.469 114 S HA -0.047 4.423 4.470 -0.000 0.000 0.238 114 S C 1.884 176.467 174.600 -0.028 0.000 0.998 114 S CA 0.783 58.954 58.200 -0.047 0.000 0.957 114 S CB -0.581 62.593 63.200 -0.043 0.000 0.764 114 S HN 0.344 nan 8.310 nan 0.000 0.514 115 L N 0.595 121.802 121.223 -0.026 0.000 2.313 115 L HA 0.098 4.438 4.340 -0.000 0.000 0.214 115 L C 2.371 179.234 176.870 -0.012 0.000 1.119 115 L CA 0.404 55.238 54.840 -0.011 0.000 0.809 115 L CB -0.593 41.458 42.059 -0.014 0.000 0.933 115 L HN 0.321 nan 8.230 nan 0.000 0.449 116 L N 0.641 121.849 121.223 -0.025 0.000 1.990 116 L HA -0.171 4.168 4.340 -0.000 0.000 0.213 116 L C -0.132 176.728 176.870 -0.016 0.000 1.072 116 L CA 1.562 56.388 54.840 -0.024 0.000 0.755 116 L CB -2.191 39.848 42.059 -0.033 0.000 0.889 116 L HN 0.297 nan 8.230 nan 0.000 0.432 117 P HA -0.065 nan 4.420 nan 0.000 0.237 117 P C 1.565 178.868 177.300 0.006 0.000 1.178 117 P CA 1.026 64.121 63.100 -0.007 0.000 0.766 117 P CB 0.073 31.768 31.700 -0.009 0.000 0.876 118 L N -1.479 119.753 121.223 0.016 0.000 2.509 118 L HA 0.123 4.462 4.340 -0.000 0.000 0.222 118 L C 1.172 178.058 176.870 0.027 0.000 1.123 118 L CA -0.019 54.851 54.840 0.049 0.000 0.856 118 L CB -0.482 41.622 42.059 0.076 0.000 0.985 118 L HN -0.085 nan 8.230 nan 0.000 0.456 119 L N 2.562 123.771 121.223 -0.025 0.000 2.367 119 L HA 0.229 4.569 4.340 -0.000 0.000 0.275 119 L C -1.822 174.959 176.870 -0.149 0.000 1.129 119 L CA -1.640 53.143 54.840 -0.095 0.000 0.839 119 L CB 0.169 42.204 42.059 -0.041 0.000 1.133 119 L HN -0.123 nan 8.230 nan 0.000 0.453 120 P HA 0.118 nan 4.420 nan 0.000 0.276 120 P C -1.344 175.896 177.300 -0.099 0.000 1.244 120 P CA -0.712 62.219 63.100 -0.283 0.000 0.801 120 P CB 0.786 32.115 31.700 -0.618 0.000 1.006 121 Q N 0.581 120.324 119.800 -0.095 0.000 2.304 121 Q HA 0.531 4.871 4.340 -0.000 0.000 0.260 121 Q C 0.612 176.507 176.000 -0.174 0.000 0.965 121 Q CA 0.209 55.937 55.803 -0.125 0.000 0.898 121 Q CB 0.967 29.643 28.738 -0.104 0.000 1.196 121 Q HN 0.756 nan 8.270 nan 0.000 0.402 122 G N 1.225 109.776 108.800 -0.415 0.000 2.846 122 G HA2 0.673 4.632 3.960 -0.000 0.000 0.299 122 G HA3 0.673 4.632 3.960 -0.000 0.000 0.299 122 G C -1.243 173.297 174.900 -0.599 0.000 1.242 122 G CA -0.594 44.235 45.100 -0.451 0.000 0.800 122 G HN 0.434 nan 8.290 nan 0.000 0.538 123 R N -1.512 118.741 120.500 -0.412 0.000 2.799 123 R HA 0.578 4.917 4.340 -0.000 0.000 0.270 123 R C 0.346 176.632 176.300 -0.024 0.000 1.010 123 R CA 0.566 56.528 56.100 -0.231 0.000 0.916 123 R CB 1.779 32.019 30.300 -0.100 0.000 1.228 123 R HN 2.019 nan 8.270 nan 0.000 0.469 124 G N 0.694 109.513 108.800 0.032 0.000 2.503 124 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.235 124 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.235 124 G C -1.405 173.623 174.900 0.213 0.000 1.179 124 G CA -0.240 44.934 45.100 0.123 0.000 0.944 124 G HN 0.541 nan 8.290 nan 0.000 0.580 125 V N 1.016 121.056 119.914 0.210 0.000 2.513 125 V HA 0.754 4.874 4.120 -0.000 0.000 0.299 125 V C 0.642 176.796 176.094 0.100 0.000 1.035 125 V CA 0.103 62.498 62.300 0.157 0.000 0.889 125 V CB 1.376 33.255 31.823 0.095 0.000 0.988 125 V HN 2.021 nan 8.190 nan 0.000 0.440 126 A N 3.697 126.529 122.820 0.021 0.000 2.293 126 A HA 0.840 5.160 4.320 -0.000 0.000 0.312 126 A C 0.175 177.736 177.584 -0.039 0.000 1.309 126 A CA -0.338 51.608 52.037 -0.151 0.000 0.839 126 A CB 0.679 19.469 19.000 -0.349 0.000 1.155 126 A HN 1.235 nan 8.150 nan 0.000 0.501 127 A N 2.174 125.013 122.820 0.031 0.000 2.363 127 A HA 0.601 4.921 4.320 -0.000 0.000 0.270 127 A C -0.529 177.042 177.584 -0.021 0.000 1.121 127 A CA -0.237 51.858 52.037 0.096 0.000 0.800 127 A CB 0.280 19.449 19.000 0.282 0.000 1.052 127 A HN 1.506 nan 8.150 nan 0.000 0.493 128 L N 2.423 123.627 121.223 -0.031 0.000 2.377 128 L HA 0.314 4.654 4.340 -0.000 0.000 0.270 128 L C -0.147 176.676 176.870 -0.078 0.000 0.991 128 L CA -0.188 54.575 54.840 -0.129 0.000 0.851 128 L CB 1.595 43.599 42.059 -0.091 0.000 1.218 128 L HN 0.785 nan 8.230 nan 0.000 0.420 129 Q N 5.310 125.015 119.800 -0.159 0.000 2.295 129 Q HA 0.404 4.744 4.340 -0.000 0.000 0.259 129 Q C -1.550 174.448 176.000 -0.003 0.000 0.976 129 Q CA 0.076 55.881 55.803 0.004 0.000 0.923 129 Q CB 0.825 29.614 28.738 0.085 0.000 1.185 129 Q HN 0.821 nan 8.270 nan 0.000 0.410 130 L N 3.802 125.036 121.223 0.018 0.000 2.235 130 L HA 0.425 4.765 4.340 -0.000 0.000 0.260 130 L C -0.313 176.573 176.870 0.027 0.000 1.025 130 L CA -0.972 53.827 54.840 -0.069 0.000 0.836 130 L CB 1.224 43.190 42.059 -0.154 0.000 1.395 130 L HN 0.673 nan 8.230 nan 0.000 0.443 131 Y N -1.637 118.689 120.300 0.044 0.000 2.719 131 Y HA 0.672 5.222 4.550 -0.000 0.000 0.251 131 Y C 0.623 176.593 175.900 0.117 0.000 1.159 131 Y CA -0.315 57.822 58.100 0.061 0.000 1.166 131 Y CB 0.459 38.939 38.460 0.034 0.000 1.219 131 Y HN 0.625 nan 8.280 nan 0.000 0.551 132 G N 0.796 109.651 108.800 0.092 0.000 2.551 132 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.186 132 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.186 132 G C -0.162 174.826 174.900 0.146 0.000 1.002 132 G CA -0.201 45.032 45.100 0.222 0.000 0.723 132 G HN 0.502 nan 8.290 nan 0.000 0.481 133 K N -0.002 120.377 120.400 -0.036 0.000 2.536 133 K HA 0.718 5.038 4.320 -0.000 0.000 0.269 133 K C -3.378 173.161 176.600 -0.100 0.000 0.965 133 K CA -2.047 54.242 56.287 0.003 0.000 0.860 133 K CB 2.524 35.060 32.500 0.059 0.000 1.423 133 K HN -0.031 nan 8.250 nan 0.000 0.438 134 P HA 0.054 nan 4.420 nan 0.000 0.268 134 P C -0.939 176.340 177.300 -0.035 0.000 1.208 134 P CA -0.227 62.859 63.100 -0.023 0.000 0.777 134 P CB 0.368 32.085 31.700 0.027 0.000 0.875 135 L N 4.065 125.265 121.223 -0.039 0.000 2.408 135 L HA 0.276 4.616 4.340 -0.000 0.000 0.257 135 L C -1.725 175.155 176.870 0.018 0.000 1.053 135 L CA -1.672 53.163 54.840 -0.008 0.000 0.922 135 L CB 1.648 43.681 42.059 -0.043 0.000 1.261 135 L HN 0.238 nan 8.230 nan 0.000 0.458 136 P HA -0.159 nan 4.420 nan 0.000 0.215 136 P C 1.702 179.022 177.300 0.034 0.000 1.153 136 P CA 1.279 64.406 63.100 0.046 0.000 0.853 136 P CB 0.386 32.128 31.700 0.069 0.000 0.788 137 L N -1.765 119.479 121.223 0.035 0.000 2.017 137 L HA -0.160 4.179 4.340 -0.000 0.000 0.208 137 L C 2.425 179.294 176.870 -0.001 0.000 1.073 137 L CA 1.071 55.918 54.840 0.012 0.000 0.745 137 L CB -1.134 40.920 42.059 -0.007 0.000 0.894 137 L HN -0.011 nan 8.230 nan 0.000 0.432 138 L N 0.090 121.310 121.223 -0.006 0.000 2.046 138 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 138 L C 2.487 179.352 176.870 -0.008 0.000 1.077 138 L CA 1.743 56.574 54.840 -0.015 0.000 0.747 138 L CB -0.481 41.564 42.059 -0.024 0.000 0.896 138 L HN 0.216 nan 8.230 nan 0.000 0.432 139 E N -0.733 119.465 120.200 -0.003 0.000 2.077 139 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 139 E C 1.870 178.481 176.600 0.018 0.000 0.989 139 E CA 1.252 57.656 56.400 0.006 0.000 0.800 139 E CB -0.267 29.437 29.700 0.008 0.000 0.746 139 E HN 0.513 nan 8.360 nan 0.000 0.452 140 N N 1.011 119.721 118.700 0.017 0.000 2.069 140 N HA -0.148 4.592 4.740 -0.000 0.000 0.191 140 N C 1.707 177.228 175.510 0.018 0.000 1.031 140 N CA 1.475 54.535 53.050 0.018 0.000 0.852 140 N CB -0.450 38.046 38.487 0.015 0.000 1.018 140 N HN 0.180 nan 8.380 nan 0.000 0.423 141 A N 0.747 123.575 122.820 0.013 0.000 1.902 141 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 141 A C 2.317 179.926 177.584 0.041 0.000 1.181 141 A CA 1.011 53.056 52.037 0.014 0.000 0.623 141 A CB -0.793 18.207 19.000 0.000 0.000 0.818 141 A HN 0.240 nan 8.150 nan 0.000 0.443 142 L N -0.826 120.428 121.223 0.052 0.000 2.046 142 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 142 L C 3.096 180.074 176.870 0.180 0.000 1.077 142 L CA 1.113 56.027 54.840 0.122 0.000 0.747 142 L CB -0.500 41.590 42.059 0.050 0.000 0.896 142 L HN 0.439 nan 8.230 nan 0.000 0.432 143 A N -0.274 122.603 122.820 0.095 0.000 1.898 143 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 143 A C 2.158 179.756 177.584 0.023 0.000 1.181 143 A CA 1.516 53.593 52.037 0.066 0.000 0.620 143 A CB -0.418 18.606 19.000 0.041 0.000 0.819 143 A HN 0.444 nan 8.150 nan 0.000 0.442 144 E N -0.576 119.635 120.200 0.017 0.000 2.204 144 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 144 E C 1.674 178.256 176.600 -0.030 0.000 0.989 144 E CA 0.467 56.862 56.400 -0.009 0.000 0.824 144 E CB -0.068 29.630 29.700 -0.004 0.000 0.756 144 E HN 0.333 nan 8.360 nan 0.000 0.477 145 R N -0.476 120.020 120.500 -0.007 0.000 2.323 145 R HA 0.032 4.372 4.340 -0.000 0.000 0.198 145 R C 1.288 177.422 176.300 -0.277 0.000 0.988 145 R CA 0.822 56.888 56.100 -0.057 0.000 1.041 145 R CB 0.513 30.868 30.300 0.091 0.000 0.926 145 R HN 0.335 nan 8.270 nan 0.000 0.476 146 G N -0.408 108.244 108.800 -0.247 0.000 2.192 146 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.193 146 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.193 146 G C -0.216 174.451 174.900 -0.388 0.000 0.999 146 G CA -0.490 44.397 45.100 -0.355 0.000 0.659 146 G HN 0.285 nan 8.290 nan 0.000 0.503 147 Y N 0.106 120.393 120.300 -0.022 0.000 2.432 147 Y HA 0.732 5.282 4.550 -0.000 0.000 0.322 147 Y C 0.903 176.800 175.900 -0.005 0.000 1.246 147 Y CA -0.856 57.237 58.100 -0.012 0.000 1.268 147 Y CB 0.907 39.359 38.460 -0.013 0.000 1.276 147 Y HN 0.169 nan 8.280 nan 0.000 0.499 148 R N 0.916 121.529 120.500 0.188 0.000 2.346 148 R HA 0.592 4.932 4.340 -0.000 0.000 0.311 148 R C -1.841 174.520 176.300 0.101 0.000 0.983 148 R CA -0.550 55.616 56.100 0.110 0.000 0.880 148 R CB 0.893 31.238 30.300 0.075 0.000 1.100 148 R HN 0.563 nan 8.270 nan 0.000 0.453 149 V N 6.200 126.155 119.914 0.068 0.000 2.432 149 V HA 0.179 4.299 4.120 -0.000 0.000 0.271 149 V C -0.266 175.850 176.094 0.037 0.000 1.046 149 V CA -0.600 61.725 62.300 0.042 0.000 0.945 149 V CB 1.112 32.952 31.823 0.027 0.000 0.992 149 V HN 0.591 nan 8.190 nan 0.000 0.471 150 L N 9.806 131.051 121.223 0.037 0.000 2.283 150 L HA 0.601 4.941 4.340 -0.000 0.000 0.281 150 L C -2.250 174.649 176.870 0.048 0.000 1.033 150 L CA -1.837 53.030 54.840 0.045 0.000 0.848 150 L CB 1.312 43.404 42.059 0.055 0.000 1.226 150 L HN 0.388 nan 8.230 nan 0.000 0.429 151 P HA 0.230 nan 4.420 nan 0.000 0.275 151 P C -1.234 176.125 177.300 0.098 0.000 1.227 151 P CA -0.120 63.010 63.100 0.050 0.000 0.781 151 P CB 1.149 32.869 31.700 0.034 0.000 0.906 152 L N 4.582 125.881 121.223 0.127 0.000 2.427 152 L HA 0.537 4.877 4.340 -0.000 0.000 0.264 152 L C 0.138 177.147 176.870 0.232 0.000 0.989 152 L CA -0.242 54.751 54.840 0.254 0.000 0.865 152 L CB 0.744 42.971 42.059 0.280 0.000 1.209 152 L HN 0.399 nan 8.230 nan 0.000 0.430 153 M N 1.553 121.246 119.600 0.154 0.000 2.365 153 M HA 0.492 4.972 4.480 -0.000 0.000 0.287 153 M C -2.564 173.374 176.300 -0.605 0.000 1.154 153 M CA -1.447 53.759 55.300 -0.157 0.000 0.941 153 M CB 2.714 35.282 32.600 -0.053 0.000 1.704 153 M HN -0.091 nan 8.290 nan 0.000 0.479 154 P HA 0.062 nan 4.420 nan 0.000 0.224 154 P C -0.674 176.116 177.300 -0.850 0.000 1.157 154 P CA 1.320 63.680 63.100 -1.232 0.000 0.799 154 P CB 0.089 31.153 31.700 -1.060 0.000 0.809 155 Y N -1.359 118.791 120.300 -0.250 0.000 2.545 155 Y HA 0.582 5.132 4.550 -0.000 0.000 0.348 155 Y C 0.599 176.394 175.900 -0.176 0.000 1.002 155 Y CA -1.102 56.886 58.100 -0.187 0.000 1.039 155 Y CB 2.154 40.501 38.460 -0.189 0.000 1.271 155 Y HN -0.365 nan 8.280 nan 0.000 0.467 156 R N 0.994 121.476 120.500 -0.030 0.000 2.621 156 R HA 0.514 4.854 4.340 -0.000 0.000 0.292 156 R C -1.882 174.336 176.300 -0.137 0.000 0.969 156 R CA -0.864 55.212 56.100 -0.039 0.000 0.887 156 R CB 1.067 31.372 30.300 0.009 0.000 1.180 156 R HN 0.857 nan 8.270 nan 0.000 0.450 157 H N 3.254 122.431 119.070 0.179 0.000 2.459 157 H HA 0.382 4.937 4.556 -0.000 0.000 0.332 157 H C -0.524 174.964 175.328 0.267 0.000 1.094 157 H CA -0.432 55.760 56.048 0.239 0.000 1.224 157 H CB 1.664 31.626 29.762 0.334 0.000 1.449 157 H HN 0.230 nan 8.280 nan 0.000 0.484 158 L N 5.285 126.604 121.223 0.160 0.000 2.331 158 L HA 0.465 4.805 4.340 -0.000 0.000 0.275 158 L C -2.186 174.371 176.870 -0.522 0.000 1.022 158 L CA -2.069 52.713 54.840 -0.097 0.000 0.812 158 L CB 2.075 44.092 42.059 -0.070 0.000 1.257 158 L HN 0.491 nan 8.230 nan 0.000 0.435 159 P HA 0.089 nan 4.420 nan 0.000 0.278 159 P C -1.407 175.616 177.300 -0.462 0.000 1.266 159 P CA -0.402 62.032 63.100 -1.110 0.000 0.807 159 P CB 1.078 32.164 31.700 -1.024 0.000 1.094 160 D N 0.762 120.960 120.400 -0.336 0.000 2.485 160 D HA 0.236 4.876 4.640 -0.000 0.000 0.229 160 D C -1.807 174.405 176.300 -0.146 0.000 1.101 160 D CA -2.490 51.401 54.000 -0.182 0.000 0.906 160 D CB 0.461 41.185 40.800 -0.127 0.000 1.019 160 D HN 0.007 nan 8.370 nan 0.000 0.516 161 P HA -0.088 nan 4.420 nan 0.000 0.215 161 P C 0.867 178.127 177.300 -0.066 0.000 1.157 161 P CA 1.028 64.072 63.100 -0.094 0.000 0.863 161 P CB 0.549 32.204 31.700 -0.075 0.000 0.787 162 E N -0.558 119.610 120.200 -0.052 0.000 2.106 162 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 162 E C 2.289 178.875 176.600 -0.024 0.000 0.984 162 E CA 1.473 57.854 56.400 -0.032 0.000 0.806 162 E CB -1.344 28.342 29.700 -0.023 0.000 0.750 162 E HN 0.208 nan 8.360 nan 0.000 0.458 163 G N 0.741 109.524 108.800 -0.028 0.000 2.418 163 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 163 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 163 G C 1.626 176.513 174.900 -0.022 0.000 1.158 163 G CA 0.744 45.845 45.100 0.002 0.000 0.771 163 G HN 0.166 nan 8.290 nan 0.000 0.545 164 I N 0.494 121.024 120.570 -0.068 0.000 2.208 164 I HA -0.165 4.004 4.170 -0.000 0.000 0.245 164 I C 2.703 178.753 176.117 -0.111 0.000 1.097 164 I CA 0.760 62.001 61.300 -0.099 0.000 1.363 164 I CB -0.184 37.758 38.000 -0.097 0.000 1.051 164 I HN 0.129 nan 8.210 nan 0.000 0.413 165 L N 0.031 121.207 121.223 -0.079 0.000 2.083 165 L HA -0.208 4.131 4.340 -0.000 0.000 0.209 165 L C 2.756 179.574 176.870 -0.087 0.000 1.083 165 L CA 1.398 56.193 54.840 -0.075 0.000 0.752 165 L CB -0.658 41.373 42.059 -0.046 0.000 0.899 165 L HN 0.210 nan 8.230 nan 0.000 0.433 166 R N -0.334 120.133 120.500 -0.055 0.000 2.075 166 R HA -0.164 4.175 4.340 -0.000 0.000 0.232 166 R C 2.215 178.355 176.300 -0.267 0.000 1.126 166 R CA 1.155 57.237 56.100 -0.031 0.000 0.963 166 R CB -0.509 29.881 30.300 0.150 0.000 0.858 166 R HN 0.200 nan 8.270 nan 0.000 0.435 167 L N 1.585 122.585 121.223 -0.372 0.000 2.027 167 L HA -0.130 4.210 4.340 -0.000 0.000 0.206 167 L C 2.255 178.821 176.870 -0.508 0.000 1.074 167 L CA 1.828 56.219 54.840 -0.747 0.000 0.745 167 L CB -0.605 41.179 42.059 -0.459 0.000 0.898 167 L HN 0.154 nan 8.230 nan 0.000 0.433 168 E N -0.452 119.562 120.200 -0.311 0.000 2.058 168 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 168 E C 1.977 178.459 176.600 -0.198 0.000 0.997 168 E CA 1.731 57.993 56.400 -0.230 0.000 0.801 168 E CB -0.164 29.436 29.700 -0.165 0.000 0.746 168 E HN 0.664 nan 8.360 nan 0.000 0.450 169 E N 0.020 120.112 120.200 -0.179 0.000 2.058 169 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 169 E C 2.080 178.588 176.600 -0.153 0.000 0.997 169 E CA 0.992 57.315 56.400 -0.128 0.000 0.801 169 E CB -0.182 29.466 29.700 -0.085 0.000 0.746 169 E HN 0.389 nan 8.360 nan 0.000 0.450 170 A N 0.920 123.585 122.820 -0.259 0.000 1.902 170 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 170 A C 2.509 179.972 177.584 -0.202 0.000 1.181 170 A CA 1.201 53.089 52.037 -0.248 0.000 0.623 170 A CB -0.656 18.054 19.000 -0.483 0.000 0.818 170 A HN 0.114 nan 8.150 nan 0.000 0.443 171 V N 0.091 119.854 119.914 -0.252 0.000 2.295 171 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 171 V C 2.350 178.386 176.094 -0.096 0.000 1.049 171 V CA 1.959 64.160 62.300 -0.165 0.000 1.024 171 V CB -0.674 31.043 31.823 -0.177 0.000 0.648 171 V HN 0.575 nan 8.190 nan 0.000 0.447 172 L N -0.458 120.709 121.223 -0.093 0.000 2.610 172 L HA 0.062 4.401 4.340 -0.000 0.000 0.232 172 L C 1.938 178.785 176.870 -0.039 0.000 1.149 172 L CA 0.685 55.493 54.840 -0.053 0.000 0.872 172 L CB -0.316 41.714 42.059 -0.049 0.000 0.992 172 L HN 0.265 nan 8.230 nan 0.000 0.447 173 R N -0.242 120.230 120.500 -0.046 0.000 2.509 173 R HA 0.242 4.582 4.340 -0.000 0.000 0.300 173 R C 1.098 177.388 176.300 -0.016 0.000 0.985 173 R CA 0.491 56.576 56.100 -0.026 0.000 1.092 173 R CB 0.754 31.040 30.300 -0.024 0.000 1.237 173 R HN 0.267 nan 8.270 nan 0.000 0.546 174 G N 1.801 110.588 108.800 -0.021 0.000 2.153 174 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.252 174 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.252 174 G C 0.454 175.354 174.900 -0.000 0.000 0.994 174 G CA 0.385 45.480 45.100 -0.009 0.000 0.698 174 G HN 0.454 nan 8.290 nan 0.000 0.521 175 E N -1.042 119.155 120.200 -0.004 0.000 2.479 175 E HA 0.327 4.677 4.350 -0.000 0.000 0.193 175 E C 0.397 177.021 176.600 0.040 0.000 1.049 175 E CA 0.322 56.738 56.400 0.026 0.000 0.870 175 E CB 0.762 30.488 29.700 0.043 0.000 0.944 175 E HN 0.352 nan 8.360 nan 0.000 0.492 176 V N 1.413 121.330 119.914 0.005 0.000 2.577 176 V HA 0.093 4.213 4.120 -0.000 0.000 0.303 176 V C -0.102 175.988 176.094 -0.007 0.000 1.042 176 V CA -0.592 61.710 62.300 0.004 0.000 0.872 176 V CB 1.892 33.681 31.823 -0.057 0.000 0.998 176 V HN 0.020 nan 8.190 nan 0.000 0.423 177 D N 2.762 123.165 120.400 0.005 0.000 2.324 177 D HA 0.350 4.989 4.640 -0.000 0.000 0.212 177 D C 0.594 176.870 176.300 -0.039 0.000 0.984 177 D CA 1.007 55.006 54.000 -0.002 0.000 0.885 177 D CB 1.244 42.062 40.800 0.031 0.000 0.996 177 D HN 0.658 nan 8.370 nan 0.000 0.505 178 A N 0.321 123.095 122.820 -0.076 0.000 2.594 178 A HA 0.597 4.916 4.320 -0.000 0.000 0.295 178 A C -2.011 175.480 177.584 -0.155 0.000 1.071 178 A CA -0.583 51.353 52.037 -0.167 0.000 0.685 178 A CB 1.763 20.528 19.000 -0.392 0.000 1.285 178 A HN 0.043 nan 8.150 nan 0.000 0.405 179 L N 1.448 122.578 121.223 -0.155 0.000 2.404 179 L HA 0.815 5.155 4.340 -0.000 0.000 0.272 179 L C -0.145 176.578 176.870 -0.244 0.000 0.980 179 L CA -0.186 54.524 54.840 -0.216 0.000 0.836 179 L CB 1.482 43.387 42.059 -0.258 0.000 1.238 179 L HN 1.170 nan 8.230 nan 0.000 0.408 180 A N 5.004 127.663 122.820 -0.268 0.000 2.249 180 A HA 0.712 5.031 4.320 -0.000 0.000 0.314 180 A C -1.098 176.298 177.584 -0.313 0.000 1.290 180 A CA -0.238 51.719 52.037 -0.134 0.000 0.893 180 A CB -0.157 18.880 19.000 0.060 0.000 1.165 180 A HN 0.557 nan 8.150 nan 0.000 0.530 181 F N 1.784 121.690 119.950 -0.075 0.000 2.421 181 F HA 0.426 4.953 4.527 -0.000 0.000 0.337 181 F C 1.235 176.994 175.800 -0.068 0.000 1.105 181 F CA -0.324 57.608 58.000 -0.113 0.000 1.049 181 F CB 2.091 41.042 39.000 -0.082 0.000 1.139 181 F HN 0.399 nan 8.300 nan 0.000 0.479 182 V N -0.570 119.381 119.914 0.063 0.000 3.477 182 V HA 0.736 4.856 4.120 -0.000 0.000 0.297 182 V C 0.197 176.308 176.094 0.028 0.000 1.433 182 V CA 0.171 62.508 62.300 0.062 0.000 1.052 182 V CB -0.185 31.686 31.823 0.079 0.000 0.895 182 V HN 0.722 nan 8.190 nan 0.000 0.438 183 A N -0.331 122.497 122.820 0.013 0.000 2.520 183 A HA 0.892 5.212 4.320 -0.000 0.000 0.298 183 A C 0.948 178.490 177.584 -0.069 0.000 1.051 183 A CA 0.043 52.053 52.037 -0.044 0.000 0.690 183 A CB 1.639 20.587 19.000 -0.087 0.000 1.281 183 A HN 0.844 nan 8.150 nan 0.000 0.402 184 A N 1.369 124.123 122.820 -0.110 0.000 1.948 184 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 184 A C 1.806 179.280 177.584 -0.182 0.000 1.177 184 A CA 2.168 54.122 52.037 -0.138 0.000 0.636 184 A CB -0.654 18.257 19.000 -0.147 0.000 0.815 184 A HN 1.351 nan 8.150 nan 0.000 0.449 185 I N -0.262 120.168 120.570 -0.232 0.000 2.454 185 I HA -0.273 3.897 4.170 -0.000 0.000 0.254 185 I C 2.426 178.245 176.117 -0.497 0.000 1.156 185 I CA 1.627 62.676 61.300 -0.419 0.000 1.433 185 I CB -0.194 37.505 38.000 -0.502 0.000 1.082 185 I HN 0.437 nan 8.210 nan 0.000 0.432 186 Q N -0.813 118.888 119.800 -0.166 0.000 2.167 186 Q HA -0.137 4.202 4.340 -0.000 0.000 0.202 186 Q C 2.251 178.299 176.000 0.079 0.000 0.970 186 Q CA 1.619 57.466 55.803 0.073 0.000 0.855 186 Q CB -0.075 28.751 28.738 0.146 0.000 0.911 186 Q HN 0.433 nan 8.270 nan 0.000 0.438 187 V N 1.288 121.132 119.914 -0.118 0.000 2.307 187 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 187 V C 1.918 177.729 176.094 -0.471 0.000 1.045 187 V CA 1.953 64.050 62.300 -0.339 0.000 1.024 187 V CB -0.526 31.006 31.823 -0.484 0.000 0.651 187 V HN 0.358 nan 8.190 nan 0.000 0.449 188 E N -0.339 119.543 120.200 -0.530 0.000 2.077 188 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 188 E C 2.189 178.596 176.600 -0.322 0.000 0.989 188 E CA 1.365 57.395 56.400 -0.616 0.000 0.800 188 E CB -0.239 29.313 29.700 -0.245 0.000 0.746 188 E HN 0.516 nan 8.360 nan 0.000 0.452 189 F N 0.896 120.738 119.950 -0.179 0.000 2.102 189 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 189 F C 2.305 178.010 175.800 -0.159 0.000 1.105 189 F CA 0.706 58.635 58.000 -0.119 0.000 1.239 189 F CB -0.952 38.004 39.000 -0.074 0.000 0.991 189 F HN 0.051 nan 8.300 nan 0.000 0.474 190 L N -0.691 120.538 121.223 0.011 0.000 1.989 190 L HA -0.206 4.134 4.340 -0.000 0.000 0.211 190 L C 2.182 178.870 176.870 -0.303 0.000 1.071 190 L CA 1.913 56.653 54.840 -0.166 0.000 0.749 190 L CB -1.171 40.772 42.059 -0.195 0.000 0.890 190 L HN 0.038 nan 8.230 nan 0.000 0.431 191 F N -0.057 119.715 119.950 -0.298 0.000 2.259 191 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 191 F C 2.455 178.185 175.800 -0.117 0.000 1.088 191 F CA 1.305 59.146 58.000 -0.265 0.000 1.358 191 F CB -0.274 38.431 39.000 -0.492 0.000 1.040 191 F HN 0.180 nan 8.300 nan 0.000 0.505 192 E N -0.438 119.773 120.200 0.017 0.000 2.208 192 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 192 E C 2.342 178.994 176.600 0.086 0.000 0.988 192 E CA 0.838 57.311 56.400 0.122 0.000 0.828 192 E CB -0.308 29.479 29.700 0.145 0.000 0.763 192 E HN 0.431 nan 8.360 nan 0.000 0.478 193 G N 0.594 109.415 108.800 0.034 0.000 2.986 193 G HA2 0.239 4.199 3.960 -0.000 0.000 0.213 193 G HA3 0.239 4.199 3.960 -0.000 0.000 0.213 193 G C 0.434 175.322 174.900 -0.020 0.000 1.156 193 G CA 0.201 45.303 45.100 0.003 0.000 0.763 193 G HN 0.216 nan 8.290 nan 0.000 0.547 194 A N 0.259 123.062 122.820 -0.028 0.000 2.425 194 A HA 0.463 4.783 4.320 -0.000 0.000 0.249 194 A C 1.352 178.938 177.584 0.002 0.000 1.084 194 A CA -0.153 51.856 52.037 -0.045 0.000 0.781 194 A CB 0.742 19.692 19.000 -0.083 0.000 1.019 194 A HN 0.205 nan 8.150 nan 0.000 0.490 195 K N -0.094 120.300 120.400 -0.010 0.000 2.057 195 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 195 K C -0.305 176.310 176.600 0.026 0.000 1.050 195 K CA 1.515 57.806 56.287 0.007 0.000 0.935 195 K CB 0.185 32.681 32.500 -0.006 0.000 0.715 195 K HN 0.759 nan 8.250 nan 0.000 0.439 196 D N -0.450 119.965 120.400 0.026 0.000 2.513 196 D HA 0.138 4.778 4.640 -0.000 0.000 0.295 196 D C -2.081 174.271 176.300 0.087 0.000 1.202 196 D CA -2.021 52.009 54.000 0.049 0.000 0.849 196 D CB 1.288 42.106 40.800 0.030 0.000 1.116 196 D HN -0.036 nan 8.370 nan 0.000 0.502 197 P HA -0.161 nan 4.420 nan 0.000 0.218 197 P C 1.441 178.928 177.300 0.312 0.000 1.148 197 P CA 0.761 64.040 63.100 0.300 0.000 0.822 197 P CB 0.663 32.606 31.700 0.404 0.000 0.784 198 K N 0.373 120.886 120.400 0.188 0.000 2.009 198 K HA -0.142 4.178 4.320 -0.000 0.000 0.210 198 K C 2.146 178.822 176.600 0.128 0.000 1.049 198 K CA 1.714 58.084 56.287 0.138 0.000 0.929 198 K CB -0.627 31.925 32.500 0.086 0.000 0.714 198 K HN -0.039 nan 8.250 nan 0.000 0.440 199 A N 1.117 123.996 122.820 0.098 0.000 1.933 199 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 199 A C 2.027 179.661 177.584 0.083 0.000 1.175 199 A CA 1.206 53.286 52.037 0.072 0.000 0.628 199 A CB -0.569 18.456 19.000 0.042 0.000 0.814 199 A HN 0.384 nan 8.150 nan 0.000 0.444 200 L N 0.047 121.331 121.223 0.100 0.000 2.017 200 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 200 L C 2.469 179.463 176.870 0.207 0.000 1.073 200 L CA 2.401 57.288 54.840 0.078 0.000 0.745 200 L CB -0.741 41.294 42.059 -0.039 0.000 0.894 200 L HN 0.511 nan 8.230 nan 0.000 0.432 201 R N -0.663 120.072 120.500 0.392 0.000 2.083 201 R HA -0.208 4.131 4.340 -0.000 0.000 0.237 201 R C 2.298 178.715 176.300 0.194 0.000 1.137 201 R CA 1.768 58.091 56.100 0.372 0.000 0.951 201 R CB -0.410 30.037 30.300 0.245 0.000 0.851 201 R HN 0.485 nan 8.270 nan 0.000 0.434 202 E N 0.143 120.426 120.200 0.139 0.000 2.058 202 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 202 E C 1.790 178.442 176.600 0.086 0.000 0.997 202 E CA 1.505 57.961 56.400 0.092 0.000 0.801 202 E CB -0.153 29.589 29.700 0.071 0.000 0.746 202 E HN 0.495 nan 8.360 nan 0.000 0.450 203 A N 1.015 123.883 122.820 0.080 0.000 1.908 203 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 203 A C 2.269 179.897 177.584 0.074 0.000 1.181 203 A CA 1.228 53.299 52.037 0.058 0.000 0.627 203 A CB -0.633 18.385 19.000 0.031 0.000 0.818 203 A HN 0.291 nan 8.150 nan 0.000 0.445 204 L N -0.358 120.933 121.223 0.113 0.000 2.552 204 L HA -0.005 4.335 4.340 -0.000 0.000 0.227 204 L C 1.364 178.318 176.870 0.140 0.000 1.146 204 L CA 0.273 55.196 54.840 0.139 0.000 0.858 204 L CB -0.246 41.940 42.059 0.211 0.000 0.969 204 L HN 0.319 nan 8.230 nan 0.000 0.451 205 N N -1.302 117.470 118.700 0.120 0.000 2.236 205 N HA 0.021 4.761 4.740 -0.000 0.000 0.196 205 N C 1.231 176.799 175.510 0.097 0.000 1.114 205 N CA 1.005 54.120 53.050 0.109 0.000 0.859 205 N CB 0.670 39.211 38.487 0.091 0.000 0.982 205 N HN 0.413 nan 8.380 nan 0.000 0.493 206 T N -2.920 111.684 114.554 0.083 0.000 3.359 206 T HA 0.187 4.537 4.350 -0.000 0.000 0.160 206 T C 1.647 176.378 174.700 0.051 0.000 0.924 206 T CA -0.229 61.911 62.100 0.067 0.000 0.951 206 T CB 0.790 69.691 68.868 0.054 0.000 1.404 206 T HN -0.179 nan 8.240 nan 0.000 0.309 207 R N 0.732 121.255 120.500 0.037 0.000 2.148 207 R HA 0.173 4.513 4.340 -0.000 0.000 0.227 207 R C -0.273 176.031 176.300 0.007 0.000 1.103 207 R CA 0.763 56.874 56.100 0.020 0.000 0.983 207 R CB -0.137 30.172 30.300 0.015 0.000 0.874 207 R HN 0.390 nan 8.270 nan 0.000 0.451 208 V N 2.042 121.965 119.914 0.016 0.000 2.378 208 V HA 0.228 4.348 4.120 -0.000 0.000 0.288 208 V C -0.643 175.464 176.094 0.022 0.000 1.016 208 V CA -0.846 61.455 62.300 0.001 0.000 0.840 208 V CB 1.617 33.437 31.823 -0.004 0.000 0.994 208 V HN 0.100 nan 8.190 nan 0.000 0.431 209 K N 3.605 123.987 120.400 -0.030 0.000 2.349 209 K HA 0.556 4.876 4.320 -0.000 0.000 0.289 209 K C 0.303 176.942 176.600 0.066 0.000 1.064 209 K CA 0.015 56.297 56.287 -0.007 0.000 0.947 209 K CB 1.007 33.351 32.500 -0.259 0.000 1.007 209 K HN 0.838 nan 8.250 nan 0.000 0.478 210 A N 4.930 127.864 122.820 0.190 0.000 2.362 210 A HA 0.386 4.706 4.320 -0.000 0.000 0.276 210 A C -0.340 177.396 177.584 0.253 0.000 1.153 210 A CA -0.571 51.611 52.037 0.243 0.000 0.813 210 A CB 0.119 19.290 19.000 0.285 0.000 1.081 210 A HN 0.681 nan 8.150 nan 0.000 0.507 211 L N 1.980 123.332 121.223 0.214 0.000 2.346 211 L HA 0.733 5.073 4.340 -0.000 0.000 0.276 211 L C 0.244 177.258 176.870 0.240 0.000 1.006 211 L CA -0.558 54.398 54.840 0.193 0.000 0.817 211 L CB 1.985 44.056 42.059 0.020 0.000 1.272 211 L HN 0.737 nan 8.230 nan 0.000 0.421 212 A N 2.992 125.924 122.820 0.188 0.000 2.330 212 A HA 0.711 5.031 4.320 -0.000 0.000 0.313 212 A C -0.703 176.953 177.584 0.120 0.000 1.124 212 A CA -0.497 51.628 52.037 0.146 0.000 0.774 212 A CB 1.579 20.616 19.000 0.062 0.000 1.198 212 A HN 0.400 nan 8.150 nan 0.000 0.465 213 V N 2.162 122.154 119.914 0.130 0.000 2.368 213 V HA 0.680 4.800 4.120 -0.000 0.000 0.266 213 V C 0.758 176.888 176.094 0.061 0.000 1.045 213 V CA 0.887 63.252 62.300 0.109 0.000 0.899 213 V CB 0.224 32.130 31.823 0.139 0.000 1.006 213 V HN 1.929 nan 8.190 nan 0.000 0.470 214 G N 5.243 114.062 108.800 0.031 0.000 3.226 214 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.685 214 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.685 214 G C 0.296 175.184 174.900 -0.020 0.000 1.207 214 G CA -0.184 44.918 45.100 0.004 0.000 0.877 214 G HN 0.894 nan 8.290 nan 0.000 0.585 215 R N 1.287 121.769 120.500 -0.031 0.000 2.105 215 R HA -0.082 4.257 4.340 -0.000 0.000 0.239 215 R C 1.959 178.230 176.300 -0.049 0.000 1.135 215 R CA 2.029 58.103 56.100 -0.044 0.000 0.967 215 R CB -0.437 29.837 30.300 -0.043 0.000 0.861 215 R HN 0.571 nan 8.270 nan 0.000 0.442 216 V N 1.611 121.495 119.914 -0.051 0.000 2.548 216 V HA -0.154 3.965 4.120 -0.000 0.000 0.249 216 V C 2.155 178.207 176.094 -0.070 0.000 1.055 216 V CA 2.124 64.385 62.300 -0.066 0.000 1.065 216 V CB -0.412 31.362 31.823 -0.081 0.000 0.681 216 V HN 0.459 nan 8.190 nan 0.000 0.462 217 T N 0.811 115.331 114.554 -0.057 0.000 2.708 217 T HA -0.185 4.165 4.350 -0.000 0.000 0.266 217 T C 2.128 176.784 174.700 -0.074 0.000 1.037 217 T CA 1.698 63.762 62.100 -0.060 0.000 1.146 217 T CB -0.431 68.429 68.868 -0.012 0.000 0.865 217 T HN 0.567 nan 8.240 nan 0.000 0.435 218 A N 2.204 124.993 122.820 -0.053 0.000 1.902 218 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 218 A C 2.115 179.666 177.584 -0.055 0.000 1.181 218 A CA 1.813 53.818 52.037 -0.054 0.000 0.623 218 A CB -0.739 18.229 19.000 -0.053 0.000 0.818 218 A HN 0.370 nan 8.150 nan 0.000 0.443 219 D N 0.215 120.583 120.400 -0.054 0.000 2.133 219 D HA -0.125 4.515 4.640 -0.000 0.000 0.195 219 D C 2.194 178.473 176.300 -0.035 0.000 0.997 219 D CA 1.635 55.605 54.000 -0.050 0.000 0.840 219 D CB -0.479 40.287 40.800 -0.056 0.000 0.947 219 D HN 0.456 nan 8.370 nan 0.000 0.452 220 A N 0.675 123.475 122.820 -0.034 0.000 1.898 220 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 220 A C 2.437 180.065 177.584 0.074 0.000 1.181 220 A CA 0.790 52.846 52.037 0.032 0.000 0.620 220 A CB -0.743 18.239 19.000 -0.029 0.000 0.819 220 A HN 0.183 nan 8.150 nan 0.000 0.442 221 L N -0.979 120.207 121.223 -0.062 0.000 1.989 221 L HA -0.250 4.090 4.340 -0.000 0.000 0.211 221 L C 2.913 179.777 176.870 -0.010 0.000 1.071 221 L CA 1.886 56.679 54.840 -0.077 0.000 0.749 221 L CB -0.514 41.467 42.059 -0.130 0.000 0.890 221 L HN 0.360 nan 8.230 nan 0.000 0.431 222 R N -0.323 120.163 120.500 -0.024 0.000 2.091 222 R HA -0.223 4.117 4.340 -0.000 0.000 0.238 222 R C 2.224 178.489 176.300 -0.059 0.000 1.136 222 R CA 1.570 57.649 56.100 -0.035 0.000 0.959 222 R CB -0.367 29.910 30.300 -0.040 0.000 0.856 222 R HN 0.409 nan 8.270 nan 0.000 0.437 223 E N -0.164 120.005 120.200 -0.052 0.000 2.085 223 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 223 E C 0.660 177.081 176.600 -0.297 0.000 0.994 223 E CA 1.156 57.470 56.400 -0.143 0.000 0.801 223 E CB 0.008 29.653 29.700 -0.093 0.000 0.743 223 E HN 0.402 nan 8.360 nan 0.000 0.453 224 W N -0.138 121.007 121.300 -0.258 0.000 3.400 224 W HA 0.305 4.965 4.660 0.000 0.000 0.347 224 W C 1.045 177.299 176.519 -0.442 0.000 1.218 224 W CA 0.578 57.660 57.345 -0.438 0.000 1.837 224 W CB 0.502 29.561 29.460 -0.668 0.000 1.067 224 W HN 0.233 nan 8.180 nan 0.000 0.701 225 G N 0.191 108.912 108.800 -0.132 0.000 2.143 225 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.248 225 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.248 225 G C -0.306 174.570 174.900 -0.040 0.000 0.991 225 G CA 0.050 45.091 45.100 -0.099 0.000 0.689 225 G HN 0.060 nan 8.290 nan 0.000 0.522 226 V N 0.712 120.618 119.914 -0.014 0.000 2.398 226 V HA 0.457 4.577 4.120 -0.000 0.000 0.286 226 V C 0.686 176.803 176.094 0.039 0.000 1.026 226 V CA -0.848 61.481 62.300 0.048 0.000 0.868 226 V CB 1.841 33.725 31.823 0.102 0.000 0.982 226 V HN 0.336 nan 8.190 nan 0.000 0.443 227 K N 6.556 126.991 120.400 0.059 0.000 2.310 227 K HA 0.327 4.646 4.320 -0.000 0.000 0.290 227 K C -2.435 174.224 176.600 0.098 0.000 1.077 227 K CA -1.539 54.784 56.287 0.059 0.000 0.922 227 K CB 0.839 33.376 32.500 0.061 0.000 1.057 227 K HN 0.375 nan 8.250 nan 0.000 0.479 228 P HA -0.071 nan 4.420 nan 0.000 0.265 228 P C -0.196 177.208 177.300 0.172 0.000 1.193 228 P CA -0.005 63.167 63.100 0.121 0.000 0.765 228 P CB 0.323 32.054 31.700 0.051 0.000 0.823 229 F N 3.522 123.553 119.950 0.134 0.000 2.187 229 F HA 0.063 4.590 4.527 -0.000 0.000 0.295 229 F C 0.434 176.395 175.800 0.268 0.000 1.091 229 F CA 1.022 59.136 58.000 0.191 0.000 1.308 229 F CB 0.033 39.177 39.000 0.239 0.000 1.030 229 F HN 0.252 nan 8.300 nan 0.000 0.487 230 Y N 0.195 120.626 120.300 0.219 0.000 2.492 230 Y HA 0.569 5.119 4.550 -0.000 0.000 0.346 230 Y C -1.604 174.369 175.900 0.122 0.000 0.997 230 Y CA -1.662 56.511 58.100 0.122 0.000 1.025 230 Y CB 1.692 40.348 38.460 0.327 0.000 1.263 230 Y HN -0.284 nan 8.280 nan 0.000 0.454 231 V N 4.919 124.382 119.914 -0.752 0.000 2.487 231 V HA 0.276 4.396 4.120 -0.000 0.000 0.298 231 V C -1.121 174.543 176.094 -0.716 0.000 1.028 231 V CA -0.820 61.185 62.300 -0.491 0.000 0.860 231 V CB 1.654 33.313 31.823 -0.273 0.000 0.991 231 V HN 0.782 nan 8.190 nan 0.000 0.427 232 D N 2.793 123.082 120.400 -0.185 0.000 2.274 232 D HA 0.322 4.962 4.640 -0.000 0.000 0.239 232 D C 0.652 176.954 176.300 0.003 0.000 1.104 232 D CA -0.199 53.817 54.000 0.027 0.000 0.840 232 D CB 1.489 42.442 40.800 0.254 0.000 1.100 232 D HN 0.620 nan 8.370 nan 0.000 0.477 233 E N 1.387 121.582 120.200 -0.009 0.000 2.476 233 E HA -0.022 4.328 4.350 -0.000 0.000 0.199 233 E C 1.384 177.997 176.600 0.021 0.000 1.021 233 E CA 0.250 56.647 56.400 -0.006 0.000 0.907 233 E CB 0.443 30.126 29.700 -0.028 0.000 0.974 233 E HN 0.672 nan 8.360 nan 0.000 0.489 234 T N -0.797 113.785 114.554 0.047 0.000 3.072 234 T HA -0.089 4.260 4.350 -0.000 0.000 0.266 234 T C 0.638 175.370 174.700 0.054 0.000 1.127 234 T CA 0.327 62.458 62.100 0.052 0.000 1.107 234 T CB -0.098 68.812 68.868 0.069 0.000 0.910 234 T HN 0.098 nan 8.240 nan 0.000 0.513 235 E N 0.505 120.742 120.200 0.061 0.000 2.513 235 E HA -0.178 4.171 4.350 -0.000 0.000 0.257 235 E C -0.523 176.122 176.600 0.075 0.000 1.098 235 E CA 0.483 56.922 56.400 0.064 0.000 0.752 235 E CB -1.862 27.864 29.700 0.043 0.000 1.324 235 E HN 0.715 nan 8.360 nan 0.000 0.403 236 R N 0.339 120.893 120.500 0.090 0.000 2.476 236 R HA 0.290 4.630 4.340 -0.000 0.000 0.305 236 R C 1.048 177.415 176.300 0.111 0.000 0.965 236 R CA -0.899 55.254 56.100 0.088 0.000 0.867 236 R CB 1.214 31.559 30.300 0.074 0.000 1.176 236 R HN -0.106 nan 8.270 nan 0.000 0.447 237 L N 2.952 124.241 121.223 0.110 0.000 2.079 237 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 237 L C 2.004 178.941 176.870 0.110 0.000 1.081 237 L CA 2.213 57.131 54.840 0.130 0.000 0.752 237 L CB -0.738 41.390 42.059 0.115 0.000 0.896 237 L HN 0.948 nan 8.230 nan 0.000 0.433 238 G N -2.165 106.683 108.800 0.079 0.000 2.418 238 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.217 238 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.217 238 G C 1.761 176.712 174.900 0.085 0.000 1.158 238 G CA 1.017 46.156 45.100 0.065 0.000 0.771 238 G HN 0.480 nan 8.290 nan 0.000 0.545 239 S N -0.245 115.516 115.700 0.102 0.000 2.387 239 S HA -0.025 4.445 4.470 -0.000 0.000 0.226 239 S C 2.329 177.033 174.600 0.173 0.000 1.026 239 S CA 1.168 59.442 58.200 0.123 0.000 0.972 239 S CB -0.240 63.035 63.200 0.125 0.000 0.814 239 S HN 0.284 nan 8.310 nan 0.000 0.477 240 L N 1.468 122.818 121.223 0.213 0.000 1.989 240 L HA -0.021 4.319 4.340 -0.000 0.000 0.211 240 L C 2.202 179.177 176.870 0.175 0.000 1.071 240 L CA 1.890 56.906 54.840 0.293 0.000 0.749 240 L CB -0.493 41.727 42.059 0.268 0.000 0.890 240 L HN 0.380 nan 8.230 nan 0.000 0.431 241 L N -1.051 120.268 121.223 0.160 0.000 2.093 241 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 241 L C 2.689 179.695 176.870 0.226 0.000 1.085 241 L CA 1.214 56.174 54.840 0.200 0.000 0.755 241 L CB -0.567 41.589 42.059 0.162 0.000 0.904 241 L HN 0.414 nan 8.230 nan 0.000 0.435 242 Q N -0.332 119.542 119.800 0.123 0.000 2.079 242 Q HA -0.136 4.204 4.340 -0.000 0.000 0.200 242 Q C 2.317 178.306 176.000 -0.019 0.000 0.974 242 Q CA 1.451 57.294 55.803 0.067 0.000 0.840 242 Q CB -0.359 28.407 28.738 0.048 0.000 0.898 242 Q HN 0.610 nan 8.270 nan 0.000 0.430 243 G N 0.713 109.449 108.800 -0.106 0.000 2.459 243 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 243 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 243 G C 1.183 175.647 174.900 -0.728 0.000 1.183 243 G CA 0.665 45.510 45.100 -0.426 0.000 0.776 243 G HN 0.346 nan 8.290 nan 0.000 0.552 244 F N 1.602 121.069 119.950 -0.805 0.000 2.126 244 F HA -0.052 4.475 4.527 -0.000 0.000 0.299 244 F C 2.519 178.297 175.800 -0.037 0.000 1.096 244 F CA 2.121 59.905 58.000 -0.360 0.000 1.255 244 F CB -0.180 38.730 39.000 -0.149 0.000 0.997 244 F HN 0.134 nan 8.300 nan 0.000 0.479 245 K N 0.095 120.464 120.400 -0.052 0.000 2.057 245 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 245 K C 2.321 178.865 176.600 -0.093 0.000 1.049 245 K CA 1.387 57.675 56.287 0.002 0.000 0.931 245 K CB -0.111 32.490 32.500 0.168 0.000 0.714 245 K HN 0.253 nan 8.250 nan 0.000 0.440 246 R N -0.106 120.342 120.500 -0.087 0.000 2.096 246 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 246 R C 2.351 178.617 176.300 -0.057 0.000 1.127 246 R CA 1.158 57.221 56.100 -0.062 0.000 0.968 246 R CB -0.324 29.950 30.300 -0.044 0.000 0.861 246 R HN 0.203 nan 8.270 nan 0.000 0.440 247 A N 1.224 123.995 122.820 -0.082 0.000 1.933 247 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 247 A C 0.978 178.586 177.584 0.039 0.000 1.175 247 A CA 0.901 52.932 52.037 -0.010 0.000 0.628 247 A CB -0.292 18.726 19.000 0.029 0.000 0.814 247 A HN 0.024 nan 8.150 nan 0.000 0.444 248 L N 0.000 121.180 121.223 -0.072 0.000 2.949 248 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 248 L CA 0.000 54.792 54.840 -0.079 0.000 0.813 248 L CB 0.000 41.918 42.059 -0.234 0.000 0.961 248 L HN 0.000 nan 8.230 nan 0.000 0.502