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 1ke3_1_A DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI INGSDNKIAL AARPVKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNALQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.497 177.584 -0.145 0.000 1.274 4 A CA 0.000 52.008 52.037 -0.049 0.000 0.836 4 A CB 0.000 18.963 19.000 -0.062 0.000 0.831 5 P HA 0.055 nan 4.420 nan 0.000 0.264 5 P C 0.836 178.047 177.300 -0.148 0.000 1.173 5 P CA 0.227 63.199 63.100 -0.214 0.000 0.761 5 P CB 0.523 32.019 31.700 -0.340 0.000 0.794 6 Q N 1.864 121.617 119.800 -0.079 0.000 2.226 6 Q HA -0.272 4.054 4.340 -0.022 0.000 0.204 6 Q C 1.926 177.892 176.000 -0.056 0.000 0.975 6 Q CA 1.435 57.218 55.803 -0.035 0.000 0.866 6 Q CB 0.010 28.738 28.738 -0.017 0.000 0.915 6 Q HN 0.545 nan 8.270 nan 0.000 0.440 7 Q N 0.200 119.934 119.800 -0.109 0.000 2.020 7 Q HA -0.178 4.148 4.340 -0.022 0.000 0.202 7 Q C 1.977 177.876 176.000 -0.168 0.000 0.982 7 Q CA 1.628 57.355 55.803 -0.127 0.000 0.838 7 Q CB -0.121 28.524 28.738 -0.154 0.000 0.899 7 Q HN 0.512 nan 8.270 nan 0.000 0.423 8 I N 1.381 121.791 120.570 -0.266 0.000 2.226 8 I HA -0.281 3.876 4.170 -0.022 0.000 0.245 8 I C 2.591 178.611 176.117 -0.162 0.000 1.100 8 I CA 1.119 62.252 61.300 -0.279 0.000 1.374 8 I CB -0.706 37.043 38.000 -0.418 0.000 1.057 8 I HN 0.440 nan 8.210 nan 0.000 0.413 9 N N 1.187 119.870 118.700 -0.029 0.000 2.104 9 N HA -0.220 4.506 4.740 -0.022 0.000 0.190 9 N C 1.374 176.947 175.510 0.104 0.000 1.024 9 N CA 1.864 54.994 53.050 0.132 0.000 0.853 9 N CB -0.060 38.573 38.487 0.244 0.000 1.008 9 N HN 0.282 nan 8.380 nan 0.000 0.424 10 D N 1.205 121.634 120.400 0.048 0.000 2.084 10 D HA -0.095 4.532 4.640 -0.022 0.000 0.196 10 D C 1.982 178.289 176.300 0.012 0.000 0.985 10 D CA 0.414 54.447 54.000 0.056 0.000 0.826 10 D CB -0.369 40.444 40.800 0.022 0.000 0.978 10 D HN 0.359 nan 8.370 nan 0.000 0.456 11 I N 0.595 121.133 120.570 -0.054 0.000 2.226 11 I HA -0.242 3.914 4.170 -0.022 0.000 0.245 11 I C 2.054 178.107 176.117 -0.107 0.000 1.100 11 I CA 0.869 62.127 61.300 -0.069 0.000 1.374 11 I CB 0.095 38.041 38.000 -0.090 0.000 1.057 11 I HN -0.164 nan 8.210 nan 0.000 0.413 12 V N 1.051 120.826 119.914 -0.233 0.000 2.261 12 V HA -0.327 3.779 4.120 -0.022 0.000 0.246 12 V C 2.518 178.473 176.094 -0.232 0.000 1.047 12 V CA 2.084 64.160 62.300 -0.374 0.000 1.015 12 V CB -1.095 30.148 31.823 -0.966 0.000 0.642 12 V HN 0.473 nan 8.190 nan 0.000 0.446 13 H N 0.144 119.196 119.070 -0.029 0.000 2.353 13 H HA -0.083 4.460 4.556 -0.023 0.000 0.300 13 H C 2.552 177.911 175.328 0.052 0.000 1.090 13 H CA 1.668 57.787 56.048 0.120 0.000 1.327 13 H CB -0.160 29.693 29.762 0.151 0.000 1.383 13 H HN 0.347 nan 8.280 nan 0.000 0.508 14 R N -0.334 120.239 120.500 0.121 0.000 2.152 14 R HA -0.078 4.248 4.340 -0.022 0.000 0.232 14 R C 2.000 178.316 176.300 0.026 0.000 1.117 14 R CA 1.609 57.748 56.100 0.065 0.000 0.981 14 R CB 0.133 30.458 30.300 0.041 0.000 0.870 14 R HN 0.245 nan 8.270 nan 0.000 0.451 15 T N 0.297 114.850 114.554 -0.002 0.000 3.004 15 T HA 0.096 4.433 4.350 -0.022 0.000 0.243 15 T C 1.689 176.344 174.700 -0.074 0.000 1.020 15 T CA 0.327 62.415 62.100 -0.020 0.000 1.145 15 T CB 0.185 69.045 68.868 -0.013 0.000 0.876 15 T HN -0.007 nan 8.240 nan 0.000 0.449 16 I N 2.033 122.517 120.570 -0.144 0.000 2.353 16 I HA -0.078 4.078 4.170 -0.022 0.000 0.248 16 I C 2.551 178.439 176.117 -0.382 0.000 1.119 16 I CA 1.255 62.351 61.300 -0.340 0.000 1.417 16 I CB -1.791 35.823 38.000 -0.644 0.000 1.078 16 I HN 0.236 nan 8.210 nan 0.000 0.421 17 T N 2.902 117.338 114.554 -0.197 0.000 2.622 17 T HA -0.086 4.250 4.350 -0.022 0.000 0.266 17 T C -0.232 174.398 174.700 -0.116 0.000 1.047 17 T CA 2.021 64.048 62.100 -0.121 0.000 1.159 17 T CB -1.273 67.623 68.868 0.047 0.000 0.863 17 T HN 0.294 nan 8.240 nan 0.000 0.422 18 P HA 0.020 nan 4.420 nan 0.000 0.221 18 P C 1.726 178.971 177.300 -0.091 0.000 1.150 18 P CA 0.671 63.735 63.100 -0.059 0.000 0.800 18 P CB -0.142 31.542 31.700 -0.027 0.000 0.787 19 L N 0.135 121.279 121.223 -0.130 0.000 1.994 19 L HA -0.123 4.203 4.340 -0.022 0.000 0.208 19 L C 2.540 179.273 176.870 -0.228 0.000 1.071 19 L CA 1.758 56.502 54.840 -0.161 0.000 0.745 19 L CB -1.318 40.632 42.059 -0.182 0.000 0.892 19 L HN -0.210 nan 8.230 nan 0.000 0.431 20 I N -0.473 119.928 120.570 -0.281 0.000 2.208 20 I HA -0.310 3.847 4.170 -0.022 0.000 0.245 20 I C 2.566 178.586 176.117 -0.161 0.000 1.097 20 I CA 1.788 62.929 61.300 -0.266 0.000 1.363 20 I CB -0.411 37.408 38.000 -0.302 0.000 1.051 20 I HN 0.485 nan 8.210 nan 0.000 0.413 21 E N 0.774 120.902 120.200 -0.120 0.000 2.047 21 E HA -0.295 4.042 4.350 -0.022 0.000 0.191 21 E C 2.381 178.946 176.600 -0.059 0.000 0.987 21 E CA 1.796 58.155 56.400 -0.068 0.000 0.799 21 E CB -0.019 29.655 29.700 -0.044 0.000 0.752 21 E HN 0.546 nan 8.360 nan 0.000 0.449 22 Q N 0.326 120.088 119.800 -0.063 0.000 2.123 22 Q HA -0.107 4.219 4.340 -0.022 0.000 0.199 22 Q C 1.899 177.874 176.000 -0.042 0.000 0.966 22 Q CA 1.407 57.185 55.803 -0.041 0.000 0.845 22 Q CB -0.415 28.306 28.738 -0.028 0.000 0.907 22 Q HN 0.242 nan 8.270 nan 0.000 0.439 23 Q N -0.408 119.342 119.800 -0.083 0.000 2.425 23 Q HA 0.124 4.451 4.340 -0.022 0.000 0.204 23 Q C -0.306 175.653 176.000 -0.069 0.000 0.933 23 Q CA 0.602 56.359 55.803 -0.078 0.000 0.939 23 Q CB 0.558 29.175 28.738 -0.201 0.000 1.044 23 Q HN 0.823 nan 8.270 nan 0.000 0.513 24 K N 0.787 121.142 120.400 -0.074 0.000 3.150 24 K HA -0.171 4.135 4.320 -0.022 0.000 0.267 24 K C -0.576 175.990 176.600 -0.057 0.000 1.028 24 K CA 0.203 56.458 56.287 -0.052 0.000 0.753 24 K CB -1.913 30.572 32.500 -0.027 0.000 1.288 24 K HN 0.257 nan 8.250 nan 0.000 0.473 25 I N 0.948 121.458 120.570 -0.100 0.000 2.396 25 I HA 0.020 4.177 4.170 -0.022 0.000 0.289 25 I C -0.953 175.158 176.117 -0.011 0.000 1.056 25 I CA -2.135 59.117 61.300 -0.080 0.000 1.365 25 I CB 0.862 38.740 38.000 -0.204 0.000 1.407 25 I HN 0.028 nan 8.210 nan 0.000 0.509 26 P HA -0.015 nan 4.420 nan 0.000 0.216 26 P C 0.384 177.783 177.300 0.165 0.000 1.153 26 P CA 0.539 63.655 63.100 0.027 0.000 0.844 26 P CB 0.294 31.906 31.700 -0.148 0.000 0.787 27 G N -1.414 107.519 108.800 0.222 0.000 2.706 27 G HA2 0.687 4.634 3.960 -0.022 0.000 0.297 27 G HA3 0.687 4.634 3.960 -0.022 0.000 0.297 27 G C -1.906 173.243 174.900 0.416 0.000 1.403 27 G CA -0.384 44.910 45.100 0.324 0.000 0.954 27 G HN 0.052 nan 8.290 nan 0.000 0.500 28 M N 1.006 120.893 119.600 0.478 0.000 2.465 28 M HA 0.728 5.194 4.480 -0.022 0.000 0.284 28 M C -1.469 175.172 176.300 0.569 0.000 1.212 28 M CA -0.503 55.068 55.300 0.451 0.000 0.910 28 M CB 2.334 35.073 32.600 0.231 0.000 1.725 28 M HN 1.074 nan 8.290 nan 0.000 0.477 29 A N 3.162 126.176 122.820 0.322 0.000 2.393 29 A HA 0.877 5.184 4.320 -0.022 0.000 0.306 29 A C -1.800 175.967 177.584 0.304 0.000 1.050 29 A CA -0.616 51.611 52.037 0.316 0.000 0.724 29 A CB 1.764 20.855 19.000 0.151 0.000 1.248 29 A HN 0.634 nan 8.150 nan 0.000 0.424 30 V N 0.683 120.878 119.914 0.468 0.000 2.789 30 V HA 0.848 4.955 4.120 -0.022 0.000 0.311 30 V C 0.012 176.384 176.094 0.465 0.000 1.073 30 V CA -0.181 62.381 62.300 0.437 0.000 0.921 30 V CB 1.967 34.097 31.823 0.511 0.000 1.009 30 V HN 1.518 nan 8.190 nan 0.000 0.426 31 A N 3.483 126.514 122.820 0.352 0.000 2.374 31 A HA 0.874 5.181 4.320 -0.022 0.000 0.305 31 A C -1.276 176.429 177.584 0.201 0.000 1.053 31 A CA -0.527 51.681 52.037 0.284 0.000 0.726 31 A CB 1.837 21.002 19.000 0.275 0.000 1.229 31 A HN 0.669 nan 8.150 nan 0.000 0.431 32 V N 3.397 123.430 119.914 0.198 0.000 2.448 32 V HA 0.378 4.485 4.120 -0.022 0.000 0.295 32 V C -0.869 175.321 176.094 0.160 0.000 1.025 32 V CA -0.309 62.096 62.300 0.176 0.000 0.859 32 V CB 1.340 33.281 31.823 0.198 0.000 0.988 32 V HN 0.717 nan 8.190 nan 0.000 0.431 33 I N 5.772 126.400 120.570 0.098 0.000 2.307 33 I HA 0.348 4.504 4.170 -0.022 0.000 0.289 33 I C -0.598 175.610 176.117 0.152 0.000 1.021 33 I CA -0.317 61.019 61.300 0.059 0.000 1.224 33 I CB 0.646 38.621 38.000 -0.042 0.000 1.376 33 I HN 0.600 nan 8.210 nan 0.000 0.470 34 Y N 5.535 125.894 120.300 0.098 0.000 2.328 34 Y HA 0.349 4.886 4.550 -0.022 0.000 0.336 34 Y C 0.361 176.302 175.900 0.068 0.000 0.960 34 Y CA -0.620 57.534 58.100 0.090 0.000 1.134 34 Y CB 0.983 39.531 38.460 0.147 0.000 1.166 34 Y HN 0.663 nan 8.280 nan 0.000 0.464 35 Q N 4.311 123.901 119.800 -0.350 0.000 2.434 35 Q HA -0.254 4.073 4.340 -0.022 0.000 0.299 35 Q C 0.938 176.858 176.000 -0.132 0.000 1.286 35 Q CA 1.044 56.663 55.803 -0.307 0.000 0.872 35 Q CB -1.852 26.650 28.738 -0.394 0.000 1.193 35 Q HN 1.348 nan 8.270 nan 0.000 0.466 36 G N -2.188 106.547 108.800 -0.109 0.000 2.160 36 G HA2 -0.261 3.686 3.960 -0.022 0.000 0.251 36 G HA3 -0.261 3.686 3.960 -0.022 0.000 0.251 36 G C 0.012 174.858 174.900 -0.090 0.000 1.008 36 G CA 0.853 45.893 45.100 -0.100 0.000 0.724 36 G HN 0.893 nan 8.290 nan 0.000 0.514 37 K N 0.389 120.746 120.400 -0.072 0.000 2.427 37 K HA 0.916 5.223 4.320 -0.022 0.000 0.252 37 K C -2.985 173.405 176.600 -0.349 0.000 0.931 37 K CA -1.279 54.890 56.287 -0.196 0.000 0.793 37 K CB 2.768 35.157 32.500 -0.185 0.000 1.211 37 K HN 0.223 nan 8.250 nan 0.000 0.426 38 P HA 0.507 nan 4.420 nan 0.000 0.288 38 P C -1.354 175.306 177.300 -1.066 0.000 1.267 38 P CA -0.324 62.402 63.100 -0.624 0.000 0.815 38 P CB 0.524 31.906 31.700 -0.531 0.000 0.989 39 Y N 1.163 121.139 120.300 -0.540 0.000 2.373 39 Y HA 0.413 4.949 4.550 -0.023 0.000 0.336 39 Y C -0.030 175.540 175.900 -0.549 0.000 0.979 39 Y CA -0.469 57.353 58.100 -0.463 0.000 1.080 39 Y CB 1.736 40.139 38.460 -0.096 0.000 1.190 39 Y HN 0.294 nan 8.280 nan 0.000 0.446 40 Y N 2.566 122.727 120.300 -0.232 0.000 2.420 40 Y HA 0.716 5.253 4.550 -0.022 0.000 0.334 40 Y C -0.842 174.603 175.900 -0.758 0.000 1.094 40 Y CA -1.166 56.781 58.100 -0.255 0.000 1.126 40 Y CB 1.498 39.866 38.460 -0.153 0.000 1.217 40 Y HN 0.393 nan 8.280 nan 0.000 0.462 41 F N -0.012 119.985 119.950 0.078 0.000 2.591 41 F HA 0.630 5.143 4.527 -0.023 0.000 0.309 41 F C -0.420 175.173 175.800 -0.346 0.000 1.098 41 F CA -0.899 56.931 58.000 -0.284 0.000 0.937 41 F CB 2.589 41.333 39.000 -0.427 0.000 1.250 41 F HN 0.414 nan 8.300 nan 0.000 0.447 42 T N -1.604 112.669 114.554 -0.470 0.000 2.900 42 T HA 0.656 4.993 4.350 -0.022 0.000 0.303 42 T C -1.667 172.857 174.700 -0.292 0.000 1.142 42 T CA -0.778 61.241 62.100 -0.136 0.000 1.007 42 T CB 1.875 70.755 68.868 0.019 0.000 1.156 42 T HN 0.626 nan 8.240 nan 0.000 0.490 43 W N 0.158 121.548 121.300 0.149 0.000 3.107 43 W HA 0.512 5.158 4.660 -0.023 0.000 0.331 43 W C 0.867 177.414 176.519 0.047 0.000 1.204 43 W CA -0.189 57.215 57.345 0.098 0.000 1.184 43 W CB 1.625 31.155 29.460 0.116 0.000 1.421 43 W HN 1.381 nan 8.180 nan 0.000 0.544 44 G N 1.127 110.049 108.800 0.203 0.000 2.564 44 G HA2 -0.316 3.631 3.960 -0.022 0.000 0.273 44 G HA3 -0.316 3.631 3.960 -0.022 0.000 0.273 44 G C -1.527 173.184 174.900 -0.315 0.000 1.242 44 G CA 0.078 45.185 45.100 0.012 0.000 0.951 44 G HN 0.491 nan 8.290 nan 0.000 0.564 45 Y N 0.135 120.523 120.300 0.147 0.000 2.409 45 Y HA 0.615 5.153 4.550 -0.020 0.000 0.339 45 Y C 1.315 177.319 175.900 0.173 0.000 1.033 45 Y CA 0.068 58.246 58.100 0.130 0.000 1.094 45 Y CB 1.984 40.480 38.460 0.061 0.000 1.210 45 Y HN 0.788 nan 8.280 nan 0.000 0.456 46 A N 0.812 123.800 122.820 0.280 0.000 1.943 46 A HA 0.033 4.340 4.320 -0.022 0.000 0.213 46 A C 0.101 177.910 177.584 0.375 0.000 1.181 46 A CA 1.117 53.294 52.037 0.232 0.000 0.653 46 A CB 0.152 19.225 19.000 0.122 0.000 0.833 46 A HN 0.636 nan 8.150 nan 0.000 0.451 47 D N -0.907 119.741 120.400 0.413 0.000 2.386 47 D HA 0.382 5.009 4.640 -0.022 0.000 0.247 47 D C 0.622 177.113 176.300 0.319 0.000 1.336 47 D CA -0.438 53.836 54.000 0.457 0.000 0.976 47 D CB 0.604 41.657 40.800 0.422 0.000 1.257 47 D HN 0.145 nan 8.370 nan 0.000 0.570 48 I N 2.073 122.773 120.570 0.217 0.000 2.163 48 I HA -0.251 3.906 4.170 -0.022 0.000 0.243 48 I C 2.395 178.437 176.117 -0.125 0.000 1.085 48 I CA 1.313 62.541 61.300 -0.121 0.000 1.347 48 I CB -0.071 37.748 38.000 -0.302 0.000 1.044 48 I HN 0.431 nan 8.210 nan 0.000 0.408 49 A N 0.852 123.656 122.820 -0.027 0.000 1.877 49 A HA -0.197 4.110 4.320 -0.022 0.000 0.216 49 A C 2.147 179.714 177.584 -0.028 0.000 1.186 49 A CA 1.575 53.578 52.037 -0.057 0.000 0.620 49 A CB -0.400 18.553 19.000 -0.079 0.000 0.822 49 A HN 0.356 nan 8.150 nan 0.000 0.443 50 K N -0.564 119.856 120.400 0.034 0.000 2.458 50 K HA 0.119 4.426 4.320 -0.022 0.000 0.194 50 K C -0.401 176.261 176.600 0.103 0.000 1.024 50 K CA 0.170 56.496 56.287 0.065 0.000 1.108 50 K CB 0.085 32.644 32.500 0.100 0.000 0.846 50 K HN 0.452 nan 8.250 nan 0.000 0.518 51 K N 1.252 121.708 120.400 0.094 0.000 3.035 51 K HA -0.182 4.125 4.320 -0.022 0.000 0.262 51 K C -0.701 176.135 176.600 0.394 0.000 1.024 51 K CA 0.580 56.990 56.287 0.204 0.000 0.748 51 K CB -1.024 31.555 32.500 0.131 0.000 1.247 51 K HN 0.194 nan 8.250 nan 0.000 0.482 52 Q N 0.551 120.564 119.800 0.354 0.000 2.294 52 Q HA 0.219 4.546 4.340 -0.022 0.000 0.257 52 Q C -2.056 174.071 176.000 0.212 0.000 0.955 52 Q CA -1.825 54.125 55.803 0.245 0.000 0.936 52 Q CB 0.949 29.808 28.738 0.202 0.000 1.188 52 Q HN 0.154 nan 8.270 nan 0.000 0.420 53 P HA 0.140 nan 4.420 nan 0.000 0.276 53 P C -0.293 177.005 177.300 -0.004 0.000 1.252 53 P CA -0.444 62.575 63.100 -0.134 0.000 0.802 53 P CB 1.008 32.623 31.700 -0.143 0.000 1.035 54 V N 1.848 121.773 119.914 0.018 0.000 2.555 54 V HA 0.290 4.396 4.120 -0.022 0.000 0.286 54 V C 1.175 177.332 176.094 0.104 0.000 1.044 54 V CA 0.553 62.939 62.300 0.142 0.000 1.026 54 V CB 0.440 32.444 31.823 0.301 0.000 0.981 54 V HN 0.879 nan 8.190 nan 0.000 0.480 55 T N 1.353 115.972 114.554 0.108 0.000 2.831 55 T HA 0.354 4.690 4.350 -0.022 0.000 0.287 55 T C 0.429 175.162 174.700 0.055 0.000 1.070 55 T CA -0.748 61.379 62.100 0.045 0.000 1.010 55 T CB 1.684 70.556 68.868 0.007 0.000 1.264 55 T HN 0.440 nan 8.240 nan 0.000 0.532 56 Q N -0.354 119.418 119.800 -0.046 0.000 2.500 56 Q HA -0.023 4.303 4.340 -0.022 0.000 0.213 56 Q C 1.214 177.146 176.000 -0.114 0.000 0.974 56 Q CA 0.975 56.694 55.803 -0.141 0.000 0.918 56 Q CB -0.120 28.413 28.738 -0.341 0.000 0.980 56 Q HN 0.553 nan 8.270 nan 0.000 0.505 57 Q N -0.712 119.055 119.800 -0.055 0.000 2.282 57 Q HA 0.095 4.422 4.340 -0.022 0.000 0.206 57 Q C -0.087 175.936 176.000 0.039 0.000 0.878 57 Q CA 0.226 55.997 55.803 -0.054 0.000 0.944 57 Q CB 0.953 29.645 28.738 -0.076 0.000 1.100 57 Q HN 0.067 nan 8.270 nan 0.000 0.509 58 T N 1.247 115.858 114.554 0.095 0.000 2.928 58 T HA 0.169 4.506 4.350 -0.022 0.000 0.305 58 T C 0.016 174.787 174.700 0.117 0.000 1.035 58 T CA 0.125 62.270 62.100 0.075 0.000 1.145 58 T CB 0.291 69.178 68.868 0.033 0.000 0.963 58 T HN 0.145 nan 8.240 nan 0.000 0.545 59 L N 3.636 124.874 121.223 0.024 0.000 2.312 59 L HA 0.535 4.862 4.340 -0.022 0.000 0.281 59 L C -0.553 176.290 176.870 -0.045 0.000 1.070 59 L CA -0.541 54.326 54.840 0.045 0.000 0.805 59 L CB 0.567 42.587 42.059 -0.066 0.000 1.174 59 L HN 0.543 nan 8.230 nan 0.000 0.434 60 F N 0.505 120.466 119.950 0.018 0.000 2.546 60 F HA 0.363 4.878 4.527 -0.021 0.000 0.320 60 F C 0.329 175.904 175.800 -0.374 0.000 1.076 60 F CA -0.848 57.129 58.000 -0.038 0.000 0.928 60 F CB 1.589 40.703 39.000 0.190 0.000 1.189 60 F HN 0.383 nan 8.300 nan 0.000 0.465 61 E N 2.633 122.335 120.200 -0.830 0.000 2.316 61 E HA 0.178 4.515 4.350 -0.022 0.000 0.275 61 E C 0.418 176.949 176.600 -0.116 0.000 1.029 61 E CA -0.053 56.034 56.400 -0.521 0.000 0.871 61 E CB 0.927 30.225 29.700 -0.671 0.000 1.022 61 E HN 0.617 nan 8.360 nan 0.000 0.418 62 L N 2.746 123.972 121.223 0.005 0.000 2.446 62 L HA 0.100 4.427 4.340 -0.022 0.000 0.219 62 L C 1.391 178.363 176.870 0.170 0.000 1.116 62 L CA 0.417 55.329 54.840 0.120 0.000 0.844 62 L CB -0.724 41.409 42.059 0.123 0.000 0.970 62 L HN 0.903 nan 8.230 nan 0.000 0.457 63 G N 0.422 109.325 108.800 0.173 0.000 2.596 63 G HA2 -0.384 3.563 3.960 -0.022 0.000 0.295 63 G HA3 -0.384 3.563 3.960 -0.022 0.000 0.295 63 G C 0.813 175.865 174.900 0.254 0.000 1.240 63 G CA 0.329 45.568 45.100 0.231 0.000 0.985 63 G HN 0.188 nan 8.290 nan 0.000 0.555 64 S N -0.233 115.618 115.700 0.253 0.000 2.500 64 S HA 0.024 4.480 4.470 -0.022 0.000 0.239 64 S C 2.354 177.082 174.600 0.212 0.000 0.989 64 S CA 1.249 59.609 58.200 0.267 0.000 0.951 64 S CB -0.124 63.278 63.200 0.336 0.000 0.759 64 S HN 0.754 nan 8.310 nan 0.000 0.523 65 V N 1.602 121.628 119.914 0.187 0.000 2.867 65 V HA -0.131 3.976 4.120 -0.022 0.000 0.260 65 V C 2.092 178.282 176.094 0.159 0.000 1.099 65 V CA 1.401 63.783 62.300 0.136 0.000 1.122 65 V CB -0.771 31.156 31.823 0.174 0.000 0.708 65 V HN 0.456 nan 8.190 nan 0.000 0.490 66 S N -0.264 115.565 115.700 0.214 0.000 2.419 66 S HA -0.199 4.258 4.470 -0.022 0.000 0.233 66 S C 1.900 176.642 174.600 0.237 0.000 1.016 66 S CA 1.125 59.484 58.200 0.265 0.000 0.974 66 S CB -0.244 63.059 63.200 0.171 0.000 0.786 66 S HN 0.636 nan 8.310 nan 0.000 0.492 67 K N 1.007 121.508 120.400 0.168 0.000 2.280 67 K HA -0.101 4.206 4.320 -0.022 0.000 0.202 67 K C 2.410 179.043 176.600 0.054 0.000 1.047 67 K CA 1.566 57.939 56.287 0.143 0.000 0.942 67 K CB -0.420 32.187 32.500 0.180 0.000 0.739 67 K HN 0.615 nan 8.250 nan 0.000 0.457 68 T N -1.320 113.168 114.554 -0.110 0.000 2.857 68 T HA -0.091 4.246 4.350 -0.022 0.000 0.266 68 T C 1.769 176.477 174.700 0.014 0.000 1.048 68 T CA 0.754 62.631 62.100 -0.373 0.000 1.139 68 T CB -0.422 67.828 68.868 -1.030 0.000 0.874 68 T HN 0.050 nan 8.240 nan 0.000 0.455 69 F N 2.129 122.124 119.950 0.076 0.000 2.171 69 F HA 0.001 4.515 4.527 -0.022 0.000 0.300 69 F C 2.998 178.845 175.800 0.079 0.000 1.090 69 F CA 1.384 59.385 58.000 0.002 0.000 1.293 69 F CB -0.889 37.995 39.000 -0.192 0.000 1.013 69 F HN 0.150 nan 8.300 nan 0.000 0.486 70 T N -0.745 113.995 114.554 0.309 0.000 2.821 70 T HA -0.107 4.230 4.350 -0.022 0.000 0.267 70 T C 2.339 177.222 174.700 0.304 0.000 1.046 70 T CA 1.318 63.613 62.100 0.325 0.000 1.139 70 T CB -0.918 68.147 68.868 0.328 0.000 0.871 70 T HN 0.439 nan 8.240 nan 0.000 0.454 71 G N 0.944 109.893 108.800 0.249 0.000 2.418 71 G HA2 -0.150 3.797 3.960 -0.022 0.000 0.217 71 G HA3 -0.150 3.797 3.960 -0.022 0.000 0.217 71 G C 1.678 176.738 174.900 0.266 0.000 1.158 71 G CA 0.750 45.996 45.100 0.242 0.000 0.771 71 G HN 0.432 nan 8.290 nan 0.000 0.545 72 V N 0.642 120.721 119.914 0.276 0.000 2.358 72 V HA -0.087 4.019 4.120 -0.022 0.000 0.246 72 V C 2.648 178.860 176.094 0.198 0.000 1.047 72 V CA 1.462 63.930 62.300 0.281 0.000 1.035 72 V CB -0.386 31.694 31.823 0.429 0.000 0.658 72 V HN 0.344 nan 8.190 nan 0.000 0.452 73 L N 1.486 122.799 121.223 0.149 0.000 2.042 73 L HA -0.066 4.261 4.340 -0.022 0.000 0.210 73 L C 2.301 179.183 176.870 0.019 0.000 1.076 73 L CA 2.471 57.317 54.840 0.010 0.000 0.749 73 L CB -1.269 40.703 42.059 -0.144 0.000 0.893 73 L HN 0.273 nan 8.230 nan 0.000 0.432 74 G N -1.226 107.644 108.800 0.117 0.000 2.418 74 G HA2 -0.192 3.755 3.960 -0.022 0.000 0.217 74 G HA3 -0.192 3.755 3.960 -0.022 0.000 0.217 74 G C 1.526 176.534 174.900 0.179 0.000 1.158 74 G CA 0.541 45.723 45.100 0.137 0.000 0.771 74 G HN 0.593 nan 8.290 nan 0.000 0.545 75 G N 0.660 109.580 108.800 0.199 0.000 2.418 75 G HA2 -0.243 3.704 3.960 -0.022 0.000 0.217 75 G HA3 -0.243 3.704 3.960 -0.022 0.000 0.217 75 G C 1.438 176.395 174.900 0.095 0.000 1.158 75 G CA 1.395 46.588 45.100 0.154 0.000 0.771 75 G HN 0.511 nan 8.290 nan 0.000 0.545 76 D N 0.600 121.043 120.400 0.072 0.000 2.117 76 D HA 0.006 4.633 4.640 -0.022 0.000 0.197 76 D C 2.666 178.969 176.300 0.005 0.000 0.987 76 D CA 1.533 55.552 54.000 0.032 0.000 0.829 76 D CB -0.285 40.522 40.800 0.011 0.000 0.961 76 D HN 0.243 nan 8.370 nan 0.000 0.460 77 A N 0.081 122.891 122.820 -0.016 0.000 1.902 77 A HA -0.120 4.187 4.320 -0.022 0.000 0.217 77 A C 2.362 179.938 177.584 -0.013 0.000 1.181 77 A CA 1.250 53.259 52.037 -0.047 0.000 0.623 77 A CB -0.812 18.120 19.000 -0.112 0.000 0.818 77 A HN 0.404 nan 8.150 nan 0.000 0.443 78 I N -0.218 120.367 120.570 0.025 0.000 2.142 78 I HA -0.295 3.861 4.170 -0.022 0.000 0.240 78 I C 2.979 179.120 176.117 0.040 0.000 1.078 78 I CA 1.182 62.511 61.300 0.048 0.000 1.343 78 I CB -0.396 37.656 38.000 0.087 0.000 1.046 78 I HN 0.347 nan 8.210 nan 0.000 0.405 79 A N 0.683 123.526 122.820 0.039 0.000 1.933 79 A HA -0.200 4.107 4.320 -0.022 0.000 0.218 79 A C 2.335 179.930 177.584 0.018 0.000 1.175 79 A CA 1.477 53.532 52.037 0.030 0.000 0.628 79 A CB -0.603 18.415 19.000 0.030 0.000 0.814 79 A HN 0.338 nan 8.150 nan 0.000 0.444 80 R N -1.494 119.012 120.500 0.009 0.000 2.285 80 R HA 0.086 4.412 4.340 -0.022 0.000 0.213 80 R C 1.352 177.656 176.300 0.007 0.000 1.068 80 R CA 0.592 56.693 56.100 0.001 0.000 1.004 80 R CB -0.257 30.035 30.300 -0.014 0.000 0.873 80 R HN 0.744 nan 8.270 nan 0.000 0.467 81 G N 0.827 109.637 108.800 0.017 0.000 2.143 81 G HA2 -0.301 3.645 3.960 -0.022 0.000 0.248 81 G HA3 -0.301 3.645 3.960 -0.022 0.000 0.248 81 G C 0.455 175.375 174.900 0.033 0.000 0.991 81 G CA 0.519 45.635 45.100 0.027 0.000 0.689 81 G HN 0.463 nan 8.290 nan 0.000 0.522 82 E N -0.623 119.587 120.200 0.017 0.000 2.250 82 E HA 0.284 4.621 4.350 -0.022 0.000 0.192 82 E C 1.491 178.117 176.600 0.043 0.000 0.986 82 E CA 1.091 57.502 56.400 0.019 0.000 0.849 82 E CB 0.270 29.953 29.700 -0.028 0.000 0.797 82 E HN 0.908 nan 8.360 nan 0.000 0.482 83 I N -2.852 117.725 120.570 0.013 0.000 3.191 83 I HA 0.508 4.665 4.170 -0.022 0.000 0.313 83 I C -1.419 174.749 176.117 0.086 0.000 1.193 83 I CA -1.295 60.020 61.300 0.024 0.000 0.968 83 I CB 2.296 40.138 38.000 -0.262 0.000 1.262 83 I HN -0.363 nan 8.210 nan 0.000 0.456 84 K N 2.038 122.526 120.400 0.147 0.000 2.427 84 K HA 0.501 4.808 4.320 -0.022 0.000 0.252 84 K C 0.032 176.715 176.600 0.138 0.000 0.931 84 K CA -0.751 55.612 56.287 0.127 0.000 0.793 84 K CB 2.859 35.433 32.500 0.124 0.000 1.211 84 K HN 0.612 nan 8.250 nan 0.000 0.426 85 L N 1.068 122.355 121.223 0.105 0.000 2.353 85 L HA -0.164 4.162 4.340 -0.022 0.000 0.220 85 L C 1.907 178.809 176.870 0.055 0.000 1.133 85 L CA 1.321 56.205 54.840 0.073 0.000 0.798 85 L CB -0.255 41.800 42.059 -0.007 0.000 0.922 85 L HN 0.690 nan 8.230 nan 0.000 0.445 86 S N -2.795 112.948 115.700 0.070 0.000 2.562 86 S HA 0.016 4.473 4.470 -0.022 0.000 0.221 86 S C 0.599 175.255 174.600 0.093 0.000 0.975 86 S CA -0.379 57.857 58.200 0.059 0.000 0.918 86 S CB -0.308 62.926 63.200 0.057 0.000 0.772 86 S HN 0.224 nan 8.310 nan 0.000 0.531 87 D N 4.120 124.607 120.400 0.145 0.000 2.399 87 D HA 0.255 4.882 4.640 -0.022 0.000 0.241 87 D C -2.441 173.970 176.300 0.185 0.000 1.133 87 D CA -1.323 52.784 54.000 0.179 0.000 0.890 87 D CB 0.570 41.567 40.800 0.327 0.000 1.201 87 D HN 0.213 nan 8.370 nan 0.000 0.432 88 P HA 0.072 nan 4.420 nan 0.000 0.279 88 P C 0.564 177.997 177.300 0.222 0.000 1.239 88 P CA -0.282 62.926 63.100 0.180 0.000 0.789 88 P CB 0.781 32.563 31.700 0.136 0.000 0.933 89 T N 1.019 115.744 114.554 0.286 0.000 2.737 89 T HA -0.169 4.167 4.350 -0.022 0.000 0.269 89 T C 1.709 176.533 174.700 0.207 0.000 1.040 89 T CA 2.653 64.924 62.100 0.286 0.000 1.142 89 T CB -1.022 68.046 68.868 0.333 0.000 0.861 89 T HN 0.651 nan 8.240 nan 0.000 0.456 90 T N 0.184 114.828 114.554 0.150 0.000 3.051 90 T HA 0.007 4.344 4.350 -0.022 0.000 0.269 90 T C 1.726 176.433 174.700 0.012 0.000 1.127 90 T CA 1.005 63.148 62.100 0.071 0.000 1.107 90 T CB -0.245 68.658 68.868 0.059 0.000 0.898 90 T HN 0.410 nan 8.240 nan 0.000 0.517 91 K N 0.059 120.421 120.400 -0.063 0.000 2.147 91 K HA -0.099 4.207 4.320 -0.022 0.000 0.205 91 K C 0.925 177.229 176.600 -0.493 0.000 1.049 91 K CA 1.184 57.283 56.287 -0.313 0.000 0.936 91 K CB -0.142 32.060 32.500 -0.497 0.000 0.722 91 K HN 0.534 nan 8.250 nan 0.000 0.446 92 Y N -2.495 117.843 120.300 0.063 0.000 2.467 92 Y HA 0.135 4.672 4.550 -0.022 0.000 0.250 92 Y C 0.011 175.965 175.900 0.090 0.000 1.155 92 Y CA -0.499 57.622 58.100 0.035 0.000 1.249 92 Y CB 0.670 39.119 38.460 -0.019 0.000 1.146 92 Y HN 0.139 nan 8.280 nan 0.000 0.524 93 W N 3.252 124.540 121.300 -0.020 0.000 1.608 93 W HA 0.370 5.017 4.660 -0.023 0.000 0.308 93 W C -2.331 174.134 176.519 -0.090 0.000 0.925 93 W CA -3.243 54.058 57.345 -0.073 0.000 1.614 93 W CB 0.677 30.047 29.460 -0.149 0.000 1.796 93 W HN -0.173 nan 8.180 nan 0.000 0.407 94 P HA -0.235 nan 4.420 nan 0.000 0.220 94 P C 0.831 178.095 177.300 -0.060 0.000 1.144 94 P CA 1.779 64.889 63.100 0.017 0.000 0.800 94 P CB 0.484 32.197 31.700 0.023 0.000 0.772 95 E N -0.613 119.538 120.200 -0.081 0.000 2.338 95 E HA -0.060 4.277 4.350 -0.022 0.000 0.197 95 E C 0.787 177.133 176.600 -0.424 0.000 1.007 95 E CA 0.236 56.516 56.400 -0.200 0.000 0.849 95 E CB -0.775 28.851 29.700 -0.125 0.000 0.774 95 E HN 0.160 nan 8.360 nan 0.000 0.506 96 L N 1.577 122.437 121.223 -0.605 0.000 2.404 96 L HA 0.105 4.431 4.340 -0.022 0.000 0.277 96 L C 0.894 177.592 176.870 -0.286 0.000 1.184 96 L CA 0.399 54.834 54.840 -0.676 0.000 1.013 96 L CB -0.053 41.432 42.059 -0.956 0.000 1.318 96 L HN 0.048 nan 8.230 nan 0.000 0.435 97 T N 0.047 114.502 114.554 -0.166 0.000 3.037 97 T HA 0.326 4.663 4.350 -0.022 0.000 0.251 97 T C 0.930 175.661 174.700 0.052 0.000 1.079 97 T CA 0.244 62.322 62.100 -0.036 0.000 1.067 97 T CB -0.023 68.822 68.868 -0.039 0.000 0.948 97 T HN 0.555 nan 8.240 nan 0.000 0.496 98 A N 1.551 124.432 122.820 0.102 0.000 2.567 98 A HA 0.508 4.814 4.320 -0.022 0.000 0.240 98 A C 1.815 179.520 177.584 0.202 0.000 1.053 98 A CA 0.414 52.551 52.037 0.166 0.000 0.755 98 A CB -0.198 18.941 19.000 0.232 0.000 0.978 98 A HN 0.660 nan 8.150 nan 0.000 0.507 99 K N 1.875 122.330 120.400 0.092 0.000 2.281 99 K HA -0.189 4.118 4.320 -0.022 0.000 0.203 99 K C 1.784 178.396 176.600 0.020 0.000 1.046 99 K CA 1.975 58.297 56.287 0.057 0.000 0.938 99 K CB -0.715 31.793 32.500 0.014 0.000 0.737 99 K HN 0.987 nan 8.250 nan 0.000 0.458 100 Q N -1.411 118.361 119.800 -0.047 0.000 2.364 100 Q HA -0.154 4.173 4.340 -0.022 0.000 0.207 100 Q C 1.503 177.345 176.000 -0.263 0.000 0.970 100 Q CA 1.247 56.923 55.803 -0.212 0.000 0.888 100 Q CB -0.502 27.998 28.738 -0.395 0.000 0.951 100 Q HN 0.819 nan 8.270 nan 0.000 0.469 101 W N 1.944 123.297 121.300 0.088 0.000 2.678 101 W HA 0.122 4.768 4.660 -0.023 0.000 0.256 101 W C 0.312 176.897 176.519 0.110 0.000 1.280 101 W CA -0.381 57.041 57.345 0.128 0.000 1.345 101 W CB 0.061 29.576 29.460 0.092 0.000 1.118 101 W HN -0.005 nan 8.180 nan 0.000 0.629 102 N N 0.780 119.592 118.700 0.187 0.000 2.447 102 N HA 0.154 4.880 4.740 -0.022 0.000 0.263 102 N C 1.151 176.741 175.510 0.133 0.000 1.226 102 N CA 1.729 54.867 53.050 0.147 0.000 0.906 102 N CB 0.701 39.242 38.487 0.090 0.000 1.060 102 N HN 0.261 nan 8.380 nan 0.000 0.468 103 G N 1.808 110.711 108.800 0.171 0.000 2.217 103 G HA2 -0.261 3.686 3.960 -0.022 0.000 0.246 103 G HA3 -0.261 3.686 3.960 -0.022 0.000 0.246 103 G C 0.148 175.229 174.900 0.302 0.000 0.990 103 G CA -0.362 44.853 45.100 0.193 0.000 0.627 103 G HN 0.558 nan 8.290 nan 0.000 0.522 104 I N 3.158 123.921 120.570 0.322 0.000 2.301 104 I HA 0.373 4.529 4.170 -0.022 0.000 0.292 104 I C 1.223 177.636 176.117 0.493 0.000 1.046 104 I CA 0.149 61.739 61.300 0.482 0.000 1.282 104 I CB 1.023 39.220 38.000 0.328 0.000 1.409 104 I HN 0.315 nan 8.210 nan 0.000 0.484 105 T N 3.004 117.822 114.554 0.441 0.000 2.897 105 T HA 0.421 4.757 4.350 -0.022 0.000 0.278 105 T C 1.244 176.038 174.700 0.158 0.000 0.981 105 T CA -0.829 61.364 62.100 0.154 0.000 0.973 105 T CB 1.421 70.237 68.868 -0.087 0.000 1.092 105 T HN 0.414 nan 8.240 nan 0.000 0.543 106 L N 0.310 121.634 121.223 0.168 0.000 2.131 106 L HA -0.013 4.313 4.340 -0.022 0.000 0.210 106 L C 2.523 179.417 176.870 0.041 0.000 1.092 106 L CA 0.811 55.785 54.840 0.223 0.000 0.759 106 L CB -0.737 41.500 42.059 0.297 0.000 0.903 106 L HN 0.609 nan 8.230 nan 0.000 0.435 107 L N -0.363 120.812 121.223 -0.079 0.000 2.012 107 L HA -0.253 4.074 4.340 -0.022 0.000 0.210 107 L C 2.391 179.226 176.870 -0.059 0.000 1.073 107 L CA 1.935 56.670 54.840 -0.174 0.000 0.748 107 L CB -0.610 41.368 42.059 -0.134 0.000 0.891 107 L HN 0.238 nan 8.230 nan 0.000 0.431 108 H N -0.974 118.166 119.070 0.116 0.000 2.290 108 H HA -0.190 4.353 4.556 -0.022 0.000 0.298 108 H C 2.255 177.586 175.328 0.004 0.000 1.087 108 H CA 1.790 57.890 56.048 0.086 0.000 1.291 108 H CB -0.243 29.595 29.762 0.126 0.000 1.369 108 H HN 0.317 nan 8.280 nan 0.000 0.492 109 L N 0.236 121.561 121.223 0.170 0.000 2.012 109 L HA -0.205 4.121 4.340 -0.022 0.000 0.210 109 L C 2.898 179.713 176.870 -0.092 0.000 1.073 109 L CA 0.880 55.788 54.840 0.112 0.000 0.748 109 L CB -0.583 41.606 42.059 0.216 0.000 0.891 109 L HN 0.358 nan 8.230 nan 0.000 0.431 110 A N -0.219 122.392 122.820 -0.348 0.000 2.024 110 A HA -0.192 4.115 4.320 -0.022 0.000 0.220 110 A C 2.120 179.309 177.584 -0.659 0.000 1.164 110 A CA 2.206 53.778 52.037 -0.774 0.000 0.643 110 A CB -0.744 17.358 19.000 -1.497 0.000 0.806 110 A HN 0.555 nan 8.150 nan 0.000 0.451 111 T N -6.632 107.646 114.554 -0.461 0.000 3.129 111 T HA 0.325 4.662 4.350 -0.022 0.000 0.267 111 T C 0.388 174.871 174.700 -0.361 0.000 1.018 111 T CA 0.342 62.178 62.100 -0.439 0.000 0.903 111 T CB -0.709 68.185 68.868 0.044 0.000 1.067 111 T HN 0.729 nan 8.240 nan 0.000 0.549 112 Y N 0.804 121.095 120.300 -0.014 0.000 4.668 112 Y HA -0.280 4.257 4.550 -0.022 0.000 0.234 112 Y C 1.112 176.979 175.900 -0.056 0.000 1.056 112 Y CA 0.578 58.671 58.100 -0.012 0.000 2.025 112 Y CB -2.878 35.594 38.460 0.021 0.000 1.613 112 Y HN 0.587 nan 8.280 nan 0.000 0.653 113 T N -3.700 110.837 114.554 -0.028 0.000 3.248 113 T HA 0.688 5.025 4.350 -0.022 0.000 0.271 113 T C 1.198 175.830 174.700 -0.113 0.000 1.005 113 T CA 0.124 62.113 62.100 -0.185 0.000 0.902 113 T CB 0.853 69.323 68.868 -0.663 0.000 1.102 113 T HN 0.462 nan 8.240 nan 0.000 0.548 114 A N 1.039 123.877 122.820 0.030 0.000 2.167 114 A HA 0.605 4.912 4.320 -0.022 0.000 0.214 114 A C 1.898 179.554 177.584 0.121 0.000 1.151 114 A CA 0.531 52.580 52.037 0.020 0.000 0.735 114 A CB -0.672 18.347 19.000 0.032 0.000 0.802 114 A HN 1.418 nan 8.150 nan 0.000 0.467 115 G N -3.180 105.768 108.800 0.247 0.000 2.148 115 G HA2 0.391 4.338 3.960 -0.022 0.000 0.120 115 G HA3 0.391 4.338 3.960 -0.022 0.000 0.120 115 G C 0.965 176.131 174.900 0.444 0.000 1.034 115 G CA 0.343 45.668 45.100 0.375 0.000 0.710 115 G HN 1.964 nan 8.290 nan 0.000 0.495 116 G N -0.694 108.427 108.800 0.536 0.000 2.181 116 G HA2 -0.065 3.881 3.960 -0.022 0.000 0.152 116 G HA3 -0.065 3.881 3.960 -0.022 0.000 0.152 116 G C 0.322 175.487 174.900 0.442 0.000 1.026 116 G CA -0.056 45.285 45.100 0.401 0.000 0.699 116 G HN 1.135 nan 8.290 nan 0.000 0.497 117 L N 1.886 123.256 121.223 0.244 0.000 2.485 117 L HA 0.291 4.617 4.340 -0.022 0.000 0.275 117 L C -0.890 176.059 176.870 0.132 0.000 1.207 117 L CA -1.448 53.342 54.840 -0.084 0.000 0.855 117 L CB 0.530 42.439 42.059 -0.251 0.000 1.114 117 L HN 0.098 nan 8.230 nan 0.000 0.485 118 P HA -0.049 nan 4.420 nan 0.000 0.272 118 P C 0.516 177.888 177.300 0.121 0.000 1.223 118 P CA -0.472 62.735 63.100 0.179 0.000 0.784 118 P CB 1.081 32.919 31.700 0.230 0.000 0.923 119 L N 2.161 123.441 121.223 0.095 0.000 2.013 119 L HA -0.157 4.170 4.340 -0.022 0.000 0.212 119 L C 0.937 177.829 176.870 0.036 0.000 1.073 119 L CA 2.031 56.903 54.840 0.053 0.000 0.753 119 L CB -0.866 41.240 42.059 0.079 0.000 0.890 119 L HN 0.444 nan 8.230 nan 0.000 0.432 120 Q N -0.851 118.971 119.800 0.036 0.000 2.309 120 Q HA 0.489 4.815 4.340 -0.022 0.000 0.264 120 Q C -0.923 175.042 176.000 -0.058 0.000 1.008 120 Q CA -0.970 54.832 55.803 -0.002 0.000 0.853 120 Q CB 2.528 31.255 28.738 -0.019 0.000 1.314 120 Q HN -0.010 nan 8.270 nan 0.000 0.448 121 V N 3.366 123.208 119.914 -0.119 0.000 2.583 121 V HA 0.185 4.291 4.120 -0.022 0.000 0.287 121 V C -2.083 173.808 176.094 -0.339 0.000 1.051 121 V CA -1.538 60.535 62.300 -0.377 0.000 1.010 121 V CB 0.622 32.269 31.823 -0.294 0.000 0.988 121 V HN 0.671 nan 8.190 nan 0.000 0.478 122 P HA 0.080 nan 4.420 nan 0.000 0.266 122 P C 0.146 177.339 177.300 -0.178 0.000 1.195 122 P CA -0.011 62.938 63.100 -0.252 0.000 0.768 122 P CB 0.498 32.055 31.700 -0.238 0.000 0.838 123 D N 1.815 122.160 120.400 -0.092 0.000 2.158 123 D HA -0.208 4.419 4.640 -0.022 0.000 0.197 123 D C 1.677 177.947 176.300 -0.051 0.000 0.995 123 D CA 1.297 55.265 54.000 -0.054 0.000 0.846 123 D CB -0.179 40.606 40.800 -0.026 0.000 0.941 123 D HN 0.559 nan 8.370 nan 0.000 0.456 124 E N 0.617 120.786 120.200 -0.051 0.000 2.333 124 E HA -0.101 4.236 4.350 -0.022 0.000 0.198 124 E C 0.500 177.075 176.600 -0.041 0.000 1.007 124 E CA 0.287 56.668 56.400 -0.032 0.000 0.845 124 E CB -0.383 29.307 29.700 -0.016 0.000 0.766 124 E HN 0.094 nan 8.360 nan 0.000 0.507 125 V N 1.808 121.669 119.914 -0.089 0.000 2.381 125 V HA 0.319 4.426 4.120 -0.022 0.000 0.257 125 V C 1.109 177.170 176.094 -0.055 0.000 1.057 125 V CA 1.037 63.283 62.300 -0.090 0.000 1.013 125 V CB 0.266 31.955 31.823 -0.225 0.000 1.069 125 V HN 0.436 nan 8.190 nan 0.000 0.484 126 K N 2.535 122.925 120.400 -0.018 0.000 2.554 126 K HA 0.499 4.806 4.320 -0.022 0.000 0.211 126 K C 0.534 177.137 176.600 0.006 0.000 1.226 126 K CA 0.562 56.844 56.287 -0.008 0.000 1.025 126 K CB 1.030 33.527 32.500 -0.004 0.000 1.021 126 K HN 0.643 nan 8.250 nan 0.000 0.600 127 S N -1.253 114.460 115.700 0.021 0.000 2.600 127 S HA 0.462 4.919 4.470 -0.022 0.000 0.300 127 S C 1.230 175.865 174.600 0.059 0.000 1.087 127 S CA 0.465 58.685 58.200 0.033 0.000 0.965 127 S CB 1.793 65.015 63.200 0.037 0.000 1.089 127 S HN 0.327 nan 8.310 nan 0.000 0.496 128 S N 1.912 117.647 115.700 0.059 0.000 2.382 128 S HA -0.074 4.383 4.470 -0.022 0.000 0.228 128 S C 1.819 176.511 174.600 0.153 0.000 1.027 128 S CA 2.101 60.354 58.200 0.088 0.000 0.991 128 S CB -0.702 62.534 63.200 0.059 0.000 0.823 128 S HN 0.714 nan 8.310 nan 0.000 0.469 129 S N 1.104 116.876 115.700 0.119 0.000 2.406 129 S HA -0.045 4.411 4.470 -0.022 0.000 0.228 129 S C 1.447 176.128 174.600 0.134 0.000 1.020 129 S CA 1.044 59.319 58.200 0.125 0.000 0.965 129 S CB -0.437 62.812 63.200 0.083 0.000 0.798 129 S HN 0.560 nan 8.310 nan 0.000 0.488 130 D N 1.228 121.698 120.400 0.115 0.000 2.144 130 D HA -0.024 4.603 4.640 -0.022 0.000 0.200 130 D C 1.814 178.214 176.300 0.166 0.000 0.978 130 D CA 0.456 54.522 54.000 0.109 0.000 0.833 130 D CB -0.309 40.529 40.800 0.062 0.000 0.961 130 D HN 0.187 nan 8.370 nan 0.000 0.470 131 L N 0.467 121.818 121.223 0.213 0.000 2.005 131 L HA -0.086 4.241 4.340 -0.022 0.000 0.207 131 L C 2.128 179.307 176.870 0.514 0.000 1.072 131 L CA 1.156 56.200 54.840 0.341 0.000 0.744 131 L CB -0.758 41.520 42.059 0.366 0.000 0.895 131 L HN 0.018 nan 8.230 nan 0.000 0.433 132 L N -0.348 121.159 121.223 0.473 0.000 2.012 132 L HA -0.235 4.091 4.340 -0.022 0.000 0.210 132 L C 2.699 179.623 176.870 0.089 0.000 1.073 132 L CA 1.829 56.796 54.840 0.211 0.000 0.748 132 L CB -0.807 41.336 42.059 0.139 0.000 0.891 132 L HN 0.278 nan 8.230 nan 0.000 0.431 133 R N -1.380 119.197 120.500 0.129 0.000 2.094 133 R HA -0.255 4.071 4.340 -0.022 0.000 0.239 133 R C 2.386 178.768 176.300 0.136 0.000 1.137 133 R CA 2.190 58.351 56.100 0.103 0.000 0.943 133 R CB -0.769 29.596 30.300 0.108 0.000 0.850 133 R HN 0.471 nan 8.270 nan 0.000 0.433 134 F N 0.498 120.458 119.950 0.016 0.000 2.091 134 F HA -0.277 4.237 4.527 -0.021 0.000 0.299 134 F C 1.701 177.513 175.800 0.020 0.000 1.103 134 F CA 1.597 59.570 58.000 -0.046 0.000 1.228 134 F CB -0.666 38.210 39.000 -0.207 0.000 0.984 134 F HN 0.035 nan 8.300 nan 0.000 0.477 135 Y N 0.420 120.694 120.300 -0.043 0.000 2.314 135 Y HA -0.145 4.392 4.550 -0.022 0.000 0.293 135 Y C 2.603 178.614 175.900 0.185 0.000 1.129 135 Y CA 1.379 59.456 58.100 -0.038 0.000 1.201 135 Y CB -0.874 37.517 38.460 -0.115 0.000 0.999 135 Y HN 0.149 nan 8.280 nan 0.000 0.541 136 Q N -0.005 119.888 119.800 0.155 0.000 2.119 136 Q HA -0.146 4.180 4.340 -0.022 0.000 0.201 136 Q C 1.403 177.503 176.000 0.166 0.000 0.972 136 Q CA 1.389 57.281 55.803 0.148 0.000 0.847 136 Q CB -0.480 28.266 28.738 0.013 0.000 0.903 136 Q HN 0.667 nan 8.270 nan 0.000 0.433 137 N N -0.758 118.002 118.700 0.099 0.000 2.424 137 N HA -0.060 4.666 4.740 -0.022 0.000 0.178 137 N C 0.041 175.565 175.510 0.024 0.000 1.060 137 N CA -0.366 52.712 53.050 0.048 0.000 0.901 137 N CB 0.098 38.609 38.487 0.040 0.000 0.979 137 N HN 0.167 nan 8.380 nan 0.000 0.451 138 W N 3.203 124.400 121.300 -0.173 0.000 2.347 138 W HA 0.008 4.654 4.660 -0.022 0.000 0.333 138 W C -0.549 175.867 176.519 -0.172 0.000 1.383 138 W CA 0.000 57.207 57.345 -0.230 0.000 1.283 138 W CB 0.495 29.764 29.460 -0.319 0.000 1.253 138 W HN -0.039 nan 8.180 nan 0.000 0.563 139 Q N 7.908 127.118 119.800 -0.982 0.000 2.325 139 Q HA 0.321 4.648 4.340 -0.022 0.000 0.262 139 Q C -2.076 173.010 176.000 -1.524 0.000 0.968 139 Q CA -2.221 52.954 55.803 -1.048 0.000 0.877 139 Q CB 1.100 29.509 28.738 -0.549 0.000 1.253 139 Q HN 0.338 nan 8.270 nan 0.000 0.448 140 P HA 0.075 nan 4.420 nan 0.000 0.268 140 P C -0.170 176.681 177.300 -0.747 0.000 1.205 140 P CA 0.134 62.527 63.100 -1.179 0.000 0.771 140 P CB 0.877 32.088 31.700 -0.816 0.000 0.858 141 A N 2.482 124.833 122.820 -0.782 0.000 2.044 141 A HA 0.150 4.456 4.320 -0.022 0.000 0.213 141 A C 0.029 177.028 177.584 -0.976 0.000 1.169 141 A CA 0.607 52.036 52.037 -1.014 0.000 0.724 141 A CB -0.050 17.993 19.000 -1.594 0.000 0.840 141 A HN 0.517 nan 8.150 nan 0.000 0.463 142 W N -2.015 119.225 121.300 -0.100 0.000 2.975 142 W HA 0.689 5.335 4.660 -0.023 0.000 0.342 142 W C 0.090 176.545 176.519 -0.107 0.000 1.168 142 W CA -1.403 55.891 57.345 -0.086 0.000 1.141 142 W CB 0.974 30.400 29.460 -0.057 0.000 1.445 142 W HN 0.149 nan 8.180 nan 0.000 0.560 143 A N 3.525 126.427 122.820 0.138 0.000 2.425 143 A HA 0.450 4.757 4.320 -0.022 0.000 0.242 143 A C -1.974 175.613 177.584 0.006 0.000 1.077 143 A CA -0.839 51.218 52.037 0.032 0.000 0.781 143 A CB -0.753 18.268 19.000 0.035 0.000 1.020 143 A HN 0.197 nan 8.150 nan 0.000 0.494 144 P HA 0.215 nan 4.420 nan 0.000 0.269 144 P C 0.671 177.817 177.300 -0.256 0.000 1.209 144 P CA 1.399 64.313 63.100 -0.310 0.000 0.776 144 P CB 0.666 32.077 31.700 -0.482 0.000 0.876 145 G N 1.849 110.431 108.800 -0.363 0.000 2.176 145 G HA2 -0.255 3.692 3.960 -0.022 0.000 0.252 145 G HA3 -0.255 3.692 3.960 -0.022 0.000 0.252 145 G C 0.583 175.414 174.900 -0.114 0.000 1.024 145 G CA 0.696 45.708 45.100 -0.146 0.000 0.755 145 G HN 0.768 nan 8.290 nan 0.000 0.507 146 T N -4.721 109.732 114.554 -0.168 0.000 3.028 146 T HA 0.498 4.834 4.350 -0.022 0.000 0.250 146 T C 0.641 175.205 174.700 -0.228 0.000 0.979 146 T CA 1.143 63.177 62.100 -0.111 0.000 1.004 146 T CB 0.672 69.518 68.868 -0.035 0.000 1.120 146 T HN 0.500 nan 8.240 nan 0.000 0.482 147 Q N 0.743 120.370 119.800 -0.289 0.000 2.372 147 Q HA 0.578 4.905 4.340 -0.022 0.000 0.273 147 Q C -1.251 174.577 176.000 -0.286 0.000 1.078 147 Q CA -0.782 54.764 55.803 -0.429 0.000 0.806 147 Q CB 2.384 30.536 28.738 -0.976 0.000 1.332 147 Q HN 0.360 nan 8.270 nan 0.000 0.435 148 R N 3.203 123.562 120.500 -0.234 0.000 2.255 148 R HA 0.571 4.897 4.340 -0.022 0.000 0.326 148 R C -1.656 174.645 176.300 0.002 0.000 0.986 148 R CA -0.617 55.436 56.100 -0.078 0.000 0.847 148 R CB 0.594 30.881 30.300 -0.022 0.000 1.111 148 R HN 0.566 nan 8.270 nan 0.000 0.452 149 L N 6.062 127.355 121.223 0.117 0.000 2.427 149 L HA 0.260 4.587 4.340 -0.022 0.000 0.264 149 L C -1.417 175.497 176.870 0.074 0.000 0.989 149 L CA -0.727 54.201 54.840 0.146 0.000 0.865 149 L CB 0.979 43.213 42.059 0.293 0.000 1.209 149 L HN 0.631 nan 8.230 nan 0.000 0.430 150 Y N 4.904 125.077 120.300 -0.212 0.000 2.852 150 Y HA 0.335 4.872 4.550 -0.023 0.000 0.343 150 Y C 0.037 175.752 175.900 -0.308 0.000 1.280 150 Y CA 0.981 58.733 58.100 -0.579 0.000 1.604 150 Y CB 0.247 38.459 38.460 -0.414 0.000 1.216 150 Y HN 0.826 nan 8.280 nan 0.000 0.541 151 A N 5.631 128.046 122.820 -0.675 0.000 2.488 151 A HA 0.318 4.625 4.320 -0.022 0.000 0.295 151 A C -0.074 177.438 177.584 -0.120 0.000 1.045 151 A CA -0.946 50.950 52.037 -0.235 0.000 0.703 151 A CB 0.969 19.986 19.000 0.028 0.000 1.271 151 A HN 0.768 nan 8.150 nan 0.000 0.400 152 N N 1.053 119.711 118.700 -0.070 0.000 2.188 152 N HA -0.136 4.591 4.740 -0.022 0.000 0.184 152 N C 1.972 177.553 175.510 0.118 0.000 1.018 152 N CA 1.894 54.974 53.050 0.050 0.000 0.858 152 N CB -0.142 38.423 38.487 0.129 0.000 0.989 152 N HN 0.818 nan 8.380 nan 0.000 0.426 153 S N -1.024 114.762 115.700 0.144 0.000 2.507 153 S HA 0.025 4.482 4.470 -0.022 0.000 0.235 153 S C 1.998 176.776 174.600 0.298 0.000 0.988 153 S CA 0.917 59.276 58.200 0.266 0.000 0.944 153 S CB -0.037 63.348 63.200 0.307 0.000 0.762 153 S HN 0.182 nan 8.310 nan 0.000 0.526 154 S N 1.191 117.014 115.700 0.205 0.000 2.357 154 S HA 0.270 4.726 4.470 -0.022 0.000 0.209 154 S C 1.609 176.303 174.600 0.157 0.000 1.023 154 S CA 0.413 58.724 58.200 0.185 0.000 0.933 154 S CB -0.541 62.794 63.200 0.225 0.000 0.897 154 S HN 0.547 nan 8.310 nan 0.000 0.529 155 I N 1.278 121.939 120.570 0.153 0.000 2.493 155 I HA 0.000 4.157 4.170 -0.022 0.000 0.254 155 I C 2.095 178.289 176.117 0.129 0.000 1.160 155 I CA 1.165 62.539 61.300 0.123 0.000 1.445 155 I CB -0.570 37.477 38.000 0.079 0.000 1.086 155 I HN 0.481 nan 8.210 nan 0.000 0.433 156 G N 1.002 109.850 108.800 0.079 0.000 2.418 156 G HA2 -0.296 3.650 3.960 -0.022 0.000 0.217 156 G HA3 -0.296 3.650 3.960 -0.022 0.000 0.217 156 G C 1.536 176.394 174.900 -0.070 0.000 1.158 156 G CA 0.875 45.956 45.100 -0.031 0.000 0.771 156 G HN 0.389 nan 8.290 nan 0.000 0.545 157 L N -0.210 121.022 121.223 0.015 0.000 2.093 157 L HA 0.141 4.467 4.340 -0.022 0.000 0.208 157 L C 2.408 179.219 176.870 -0.098 0.000 1.085 157 L CA 1.455 56.242 54.840 -0.089 0.000 0.755 157 L CB -0.724 41.241 42.059 -0.157 0.000 0.904 157 L HN 0.225 nan 8.230 nan 0.000 0.435 158 F N 0.450 120.338 119.950 -0.104 0.000 2.126 158 F HA -0.078 4.435 4.527 -0.023 0.000 0.299 158 F C 2.152 177.892 175.800 -0.101 0.000 1.096 158 F CA 1.695 59.639 58.000 -0.093 0.000 1.255 158 F CB -1.043 37.914 39.000 -0.073 0.000 0.997 158 F HN 0.117 nan 8.300 nan 0.000 0.479 159 G N -0.216 108.459 108.800 -0.208 0.000 2.446 159 G HA2 -0.239 3.708 3.960 -0.022 0.000 0.217 159 G HA3 -0.239 3.708 3.960 -0.022 0.000 0.217 159 G C 1.836 176.570 174.900 -0.277 0.000 1.168 159 G CA 1.042 45.994 45.100 -0.247 0.000 0.771 159 G HN 0.650 nan 8.290 nan 0.000 0.551 160 A N 0.443 123.050 122.820 -0.355 0.000 1.898 160 A HA 0.143 4.449 4.320 -0.022 0.000 0.216 160 A C 2.443 179.839 177.584 -0.312 0.000 1.181 160 A CA 1.210 53.058 52.037 -0.314 0.000 0.620 160 A CB -0.368 18.413 19.000 -0.364 0.000 0.819 160 A HN 0.343 nan 8.150 nan 0.000 0.442 161 L N -0.856 120.146 121.223 -0.367 0.000 2.093 161 L HA -0.164 4.162 4.340 -0.022 0.000 0.208 161 L C 3.080 179.679 176.870 -0.451 0.000 1.085 161 L CA 1.002 55.627 54.840 -0.357 0.000 0.755 161 L CB -0.744 41.154 42.059 -0.267 0.000 0.904 161 L HN 0.454 nan 8.230 nan 0.000 0.435 162 A N 0.446 122.923 122.820 -0.572 0.000 1.940 162 A HA -0.168 4.138 4.320 -0.022 0.000 0.219 162 A C 2.163 179.516 177.584 -0.385 0.000 1.176 162 A CA 2.035 53.703 52.037 -0.616 0.000 0.631 162 A CB -0.766 17.715 19.000 -0.864 0.000 0.814 162 A HN 0.367 nan 8.150 nan 0.000 0.446 163 V N -3.265 116.494 119.914 -0.259 0.000 3.541 163 V HA 0.000 4.107 4.120 -0.022 0.000 0.267 163 V C 1.717 177.719 176.094 -0.152 0.000 1.213 163 V CA 1.082 63.273 62.300 -0.181 0.000 1.149 163 V CB -0.565 31.185 31.823 -0.122 0.000 0.822 163 V HN 0.366 nan 8.190 nan 0.000 0.462 164 K N 1.378 121.678 120.400 -0.167 0.000 2.044 164 K HA -0.125 4.182 4.320 -0.022 0.000 0.210 164 K C 0.226 176.797 176.600 -0.048 0.000 1.049 164 K CA 2.111 58.338 56.287 -0.100 0.000 0.927 164 K CB -1.859 30.596 32.500 -0.076 0.000 0.713 164 K HN 0.468 nan 8.250 nan 0.000 0.443 165 P HA -0.148 nan 4.420 nan 0.000 0.215 165 P C 1.651 178.935 177.300 -0.026 0.000 1.153 165 P CA 1.722 64.827 63.100 0.007 0.000 0.853 165 P CB -0.107 31.610 31.700 0.029 0.000 0.788 166 S N -1.209 114.456 115.700 -0.059 0.000 2.419 166 S HA -0.066 4.390 4.470 -0.022 0.000 0.235 166 S C 1.894 176.462 174.600 -0.054 0.000 1.019 166 S CA 1.397 59.560 58.200 -0.062 0.000 0.982 166 S CB -1.647 61.499 63.200 -0.090 0.000 0.789 166 S HN 0.327 nan 8.310 nan 0.000 0.490 167 G N 0.383 109.151 108.800 -0.053 0.000 2.179 167 G HA2 -0.234 3.713 3.960 -0.022 0.000 0.260 167 G HA3 -0.234 3.713 3.960 -0.022 0.000 0.260 167 G C -0.017 174.850 174.900 -0.055 0.000 0.977 167 G CA 0.507 45.580 45.100 -0.046 0.000 0.641 167 G HN 0.596 nan 8.290 nan 0.000 0.533 168 L N 1.333 122.513 121.223 -0.072 0.000 2.375 168 L HA 0.649 4.975 4.340 -0.022 0.000 0.268 168 L C 1.389 178.211 176.870 -0.079 0.000 1.058 168 L CA -0.352 54.440 54.840 -0.080 0.000 0.803 168 L CB 1.491 43.486 42.059 -0.106 0.000 1.212 168 L HN 0.362 nan 8.230 nan 0.000 0.451 169 S N -0.144 115.514 115.700 -0.070 0.000 2.614 169 S HA 0.138 4.595 4.470 -0.022 0.000 0.265 169 S C 0.776 175.345 174.600 -0.051 0.000 1.303 169 S CA -0.448 57.726 58.200 -0.044 0.000 1.000 169 S CB 0.641 63.821 63.200 -0.033 0.000 0.935 169 S HN 0.536 nan 8.310 nan 0.000 0.551 170 F N 1.106 120.966 119.950 -0.150 0.000 2.095 170 F HA -0.085 4.428 4.527 -0.022 0.000 0.298 170 F C 2.532 178.224 175.800 -0.181 0.000 1.104 170 F CA 2.228 60.124 58.000 -0.173 0.000 1.232 170 F CB -0.393 38.503 39.000 -0.174 0.000 0.987 170 F HN 0.941 nan 8.300 nan 0.000 0.475 171 E N -0.405 119.758 120.200 -0.061 0.000 2.077 171 E HA -0.317 4.020 4.350 -0.022 0.000 0.193 171 E C 2.206 178.666 176.600 -0.232 0.000 0.989 171 E CA 1.302 57.614 56.400 -0.145 0.000 0.800 171 E CB -0.268 29.423 29.700 -0.014 0.000 0.746 171 E HN 0.452 nan 8.360 nan 0.000 0.452 172 Q N 0.543 120.242 119.800 -0.169 0.000 2.084 172 Q HA -0.107 4.219 4.340 -0.022 0.000 0.202 172 Q C 1.844 177.705 176.000 -0.232 0.000 0.978 172 Q CA 2.045 57.753 55.803 -0.159 0.000 0.844 172 Q CB -0.446 28.229 28.738 -0.106 0.000 0.898 172 Q HN 0.349 nan 8.270 nan 0.000 0.426 173 A N -0.138 122.505 122.820 -0.295 0.000 1.898 173 A HA -0.156 4.151 4.320 -0.022 0.000 0.216 173 A C 2.062 179.373 177.584 -0.455 0.000 1.181 173 A CA 1.741 53.579 52.037 -0.332 0.000 0.620 173 A CB -0.658 18.137 19.000 -0.342 0.000 0.819 173 A HN 0.510 nan 8.150 nan 0.000 0.442 174 M N 0.123 119.316 119.600 -0.678 0.000 2.080 174 M HA -0.213 4.254 4.480 -0.022 0.000 0.260 174 M C 2.144 177.887 176.300 -0.928 0.000 1.068 174 M CA 2.021 56.775 55.300 -0.909 0.000 1.109 174 M CB -0.790 31.123 32.600 -1.146 0.000 1.342 174 M HN 0.545 nan 8.290 nan 0.000 0.405 175 Q N -1.462 117.949 119.800 -0.649 0.000 1.993 175 Q HA -0.161 4.165 4.340 -0.022 0.000 0.202 175 Q C 1.972 177.856 176.000 -0.192 0.000 0.984 175 Q CA 2.283 57.900 55.803 -0.311 0.000 0.837 175 Q CB -0.602 28.075 28.738 -0.102 0.000 0.902 175 Q HN 0.527 nan 8.270 nan 0.000 0.423 176 T N 0.775 115.218 114.554 -0.185 0.000 2.777 176 T HA -0.097 4.239 4.350 -0.022 0.000 0.266 176 T C 1.707 176.336 174.700 -0.118 0.000 1.040 176 T CA 1.222 63.248 62.100 -0.124 0.000 1.141 176 T CB -0.083 68.716 68.868 -0.115 0.000 0.868 176 T HN 0.223 nan 8.240 nan 0.000 0.444 177 R N -0.129 120.271 120.500 -0.167 0.000 2.254 177 R HA 0.228 4.555 4.340 -0.022 0.000 0.195 177 R C 1.649 177.896 176.300 -0.088 0.000 0.957 177 R CA 0.363 56.389 56.100 -0.123 0.000 1.024 177 R CB 0.300 30.515 30.300 -0.142 0.000 0.952 177 R HN 0.259 nan 8.270 nan 0.000 0.484 178 V N -1.142 118.686 119.914 -0.144 0.000 3.161 178 V HA 0.028 4.134 4.120 -0.022 0.000 0.221 178 V C 1.419 177.584 176.094 0.118 0.000 1.296 178 V CA 0.379 62.667 62.300 -0.020 0.000 1.306 178 V CB -0.365 31.409 31.823 -0.082 0.000 1.171 178 V HN -0.039 nan 8.190 nan 0.000 0.513 179 F N 1.523 121.411 119.950 -0.103 0.000 2.051 179 F HA -0.148 4.365 4.527 -0.023 0.000 0.296 179 F C 2.637 178.366 175.800 -0.119 0.000 1.122 179 F CA 1.615 59.518 58.000 -0.162 0.000 1.201 179 F CB -1.264 37.556 39.000 -0.301 0.000 0.978 179 F HN 0.168 nan 8.300 nan 0.000 0.472 180 Q N -0.118 119.736 119.800 0.089 0.000 2.002 180 Q HA -0.184 4.142 4.340 -0.022 0.000 0.204 180 Q C -0.266 175.749 176.000 0.024 0.000 0.988 180 Q CA 2.244 58.058 55.803 0.018 0.000 0.843 180 Q CB -1.544 27.187 28.738 -0.011 0.000 0.908 180 Q HN 0.248 nan 8.270 nan 0.000 0.420 181 P HA -0.158 nan 4.420 nan 0.000 0.218 181 P C 0.525 177.859 177.300 0.057 0.000 1.148 181 P CA 1.226 64.347 63.100 0.035 0.000 0.822 181 P CB 0.058 31.778 31.700 0.033 0.000 0.784 182 L N -2.287 118.995 121.223 0.099 0.000 2.611 182 L HA 0.170 4.496 4.340 -0.022 0.000 0.229 182 L C 0.241 177.162 176.870 0.084 0.000 1.137 182 L CA -0.060 54.853 54.840 0.121 0.000 0.901 182 L CB -0.511 41.690 42.059 0.236 0.000 1.098 182 L HN -0.137 nan 8.230 nan 0.000 0.456 183 K N 0.439 120.865 120.400 0.043 0.000 3.129 183 K HA -0.151 4.155 4.320 -0.022 0.000 0.273 183 K C -0.338 176.250 176.600 -0.021 0.000 1.123 183 K CA 0.715 57.006 56.287 0.008 0.000 0.800 183 K CB -1.981 30.529 32.500 0.017 0.000 1.238 183 K HN 0.259 nan 8.250 nan 0.000 0.492 184 L N 0.723 121.911 121.223 -0.059 0.000 2.422 184 L HA 0.191 4.518 4.340 -0.022 0.000 0.256 184 L C 0.849 177.483 176.870 -0.393 0.000 1.202 184 L CA -0.429 54.296 54.840 -0.191 0.000 1.119 184 L CB 0.250 42.163 42.059 -0.242 0.000 1.383 184 L HN 0.134 nan 8.230 nan 0.000 0.411 185 N N 0.072 118.599 118.700 -0.289 0.000 2.398 185 N HA -0.021 4.705 4.740 -0.022 0.000 0.188 185 N C 0.231 175.190 175.510 -0.918 0.000 1.122 185 N CA 0.515 53.272 53.050 -0.488 0.000 0.866 185 N CB 0.214 38.541 38.487 -0.265 0.000 0.970 185 N HN 0.552 nan 8.380 nan 0.000 0.462 186 H N -1.250 117.448 119.070 -0.620 0.000 2.676 186 H HA 0.333 4.875 4.556 -0.023 0.000 0.238 186 H C -0.654 174.156 175.328 -0.863 0.000 1.276 186 H CA -0.221 55.494 56.048 -0.554 0.000 0.983 186 H CB 0.377 30.063 29.762 -0.126 0.000 2.000 186 H HN -0.194 nan 8.280 nan 0.000 0.584 187 T N 0.527 114.204 114.554 -1.461 0.000 2.841 187 T HA 0.411 4.748 4.350 -0.022 0.000 0.285 187 T C -1.122 172.601 174.700 -1.629 0.000 0.991 187 T CA -0.690 60.604 62.100 -1.344 0.000 0.966 187 T CB 1.152 69.173 68.868 -1.411 0.000 0.962 187 T HN 0.282 nan 8.240 nan 0.000 0.438 188 W N 1.632 122.580 121.300 -0.588 0.000 3.083 188 W HA 0.616 5.263 4.660 -0.021 0.000 0.333 188 W C 0.478 176.846 176.519 -0.252 0.000 1.217 188 W CA -0.883 56.242 57.345 -0.366 0.000 1.170 188 W CB 0.862 30.137 29.460 -0.307 0.000 1.437 188 W HN 0.445 nan 8.180 nan 0.000 0.557 189 I N 1.248 121.904 120.570 0.143 0.000 2.731 189 I HA 0.015 4.172 4.170 -0.022 0.000 0.260 189 I C 0.147 176.266 176.117 0.004 0.000 1.138 189 I CA 0.710 62.045 61.300 0.057 0.000 1.461 189 I CB 0.050 38.106 38.000 0.094 0.000 1.128 189 I HN 0.310 nan 8.210 nan 0.000 0.438 190 N N 1.398 120.114 118.700 0.027 0.000 2.483 190 N HA 0.188 4.915 4.740 -0.022 0.000 0.267 190 N C -0.952 174.452 175.510 -0.176 0.000 0.998 190 N CA -0.094 52.916 53.050 -0.067 0.000 0.918 190 N CB 2.861 41.319 38.487 -0.049 0.000 1.215 190 N HN -0.152 nan 8.380 nan 0.000 0.500 191 V N 4.219 123.940 119.914 -0.322 0.000 2.470 191 V HA 0.334 4.441 4.120 -0.022 0.000 0.276 191 V C -1.912 173.842 176.094 -0.566 0.000 1.040 191 V CA -1.110 60.816 62.300 -0.623 0.000 1.008 191 V CB 0.423 31.832 31.823 -0.689 0.000 0.990 191 V HN 0.476 nan 8.190 nan 0.000 0.477 192 P HA 0.290 nan 4.420 nan 0.000 0.272 192 P C -2.392 174.680 177.300 -0.380 0.000 1.223 192 P CA -1.534 61.245 63.100 -0.534 0.000 0.784 192 P CB 0.422 31.733 31.700 -0.649 0.000 0.923 193 P HA -0.212 nan 4.420 nan 0.000 0.216 193 P C 1.502 178.716 177.300 -0.142 0.000 1.154 193 P CA 2.330 65.342 63.100 -0.146 0.000 0.865 193 P CB -0.470 31.170 31.700 -0.101 0.000 0.789 194 A N -0.330 122.389 122.820 -0.168 0.000 2.076 194 A HA -0.188 4.118 4.320 -0.022 0.000 0.220 194 A C 1.772 179.281 177.584 -0.127 0.000 1.160 194 A CA 1.537 53.498 52.037 -0.126 0.000 0.653 194 A CB -0.708 18.219 19.000 -0.120 0.000 0.801 194 A HN 0.150 nan 8.150 nan 0.000 0.455 195 E N -0.649 119.419 120.200 -0.221 0.000 2.498 195 E HA 0.036 4.373 4.350 -0.022 0.000 0.203 195 E C 1.173 177.704 176.600 -0.115 0.000 1.013 195 E CA 0.091 56.383 56.400 -0.180 0.000 0.927 195 E CB -0.109 29.366 29.700 -0.374 0.000 1.012 195 E HN 0.747 nan 8.360 nan 0.000 0.482 196 E N 1.636 121.779 120.200 -0.096 0.000 2.160 196 E HA -0.217 4.120 4.350 -0.022 0.000 0.195 196 E C 1.854 178.481 176.600 0.044 0.000 0.991 196 E CA 1.353 57.751 56.400 -0.005 0.000 0.810 196 E CB -0.171 29.531 29.700 0.003 0.000 0.742 196 E HN 0.285 nan 8.360 nan 0.000 0.466 197 K N 0.359 120.778 120.400 0.032 0.000 2.281 197 K HA -0.148 4.159 4.320 -0.022 0.000 0.203 197 K C 1.119 177.758 176.600 0.066 0.000 1.046 197 K CA 1.720 58.040 56.287 0.055 0.000 0.938 197 K CB -0.183 32.343 32.500 0.043 0.000 0.737 197 K HN 0.082 nan 8.250 nan 0.000 0.458 198 N N -0.519 118.217 118.700 0.060 0.000 2.299 198 N HA -0.005 4.721 4.740 -0.022 0.000 0.187 198 N C -0.697 174.865 175.510 0.086 0.000 1.099 198 N CA -0.361 52.728 53.050 0.066 0.000 0.867 198 N CB 0.240 38.767 38.487 0.067 0.000 0.974 198 N HN 0.197 nan 8.380 nan 0.000 0.477 199 Y N 2.410 122.647 120.300 -0.104 0.000 2.584 199 Y HA 0.268 4.807 4.550 -0.018 0.000 0.351 199 Y C 0.376 176.178 175.900 -0.164 0.000 1.030 199 Y CA -1.339 56.650 58.100 -0.185 0.000 1.332 199 Y CB 0.120 38.406 38.460 -0.291 0.000 1.148 199 Y HN 0.003 nan 8.280 nan 0.000 0.528 200 A N 6.105 129.000 122.820 0.125 0.000 2.448 200 A HA 0.027 4.334 4.320 -0.022 0.000 0.239 200 A C -1.089 176.528 177.584 0.055 0.000 1.080 200 A CA -0.201 51.875 52.037 0.064 0.000 0.779 200 A CB 0.312 19.295 19.000 -0.029 0.000 1.026 200 A HN 0.922 nan 8.150 nan 0.000 0.499 201 W N 0.188 121.552 121.300 0.108 0.000 2.381 201 W HA 0.505 5.161 4.660 -0.006 0.000 0.329 201 W C 0.828 177.126 176.519 -0.369 0.000 1.157 201 W CA 0.487 57.712 57.345 -0.200 0.000 1.240 201 W CB 1.309 30.484 29.460 -0.475 0.000 1.199 201 W HN 0.934 nan 8.180 nan 0.000 0.579 202 G N 1.163 109.786 108.800 -0.295 0.000 2.477 202 G HA2 0.514 4.460 3.960 -0.022 0.000 0.304 202 G HA3 0.514 4.460 3.960 -0.022 0.000 0.304 202 G C -2.152 172.349 174.900 -0.665 0.000 1.175 202 G CA -0.451 44.159 45.100 -0.816 0.000 0.907 202 G HN 0.407 nan 8.290 nan 0.000 0.509 203 Y N -0.383 119.823 120.300 -0.157 0.000 2.338 203 Y HA 0.531 5.066 4.550 -0.024 0.000 0.333 203 Y C 0.423 176.315 175.900 -0.014 0.000 0.968 203 Y CA -0.807 57.265 58.100 -0.046 0.000 1.123 203 Y CB 2.285 40.726 38.460 -0.032 0.000 1.165 203 Y HN 0.468 nan 8.280 nan 0.000 0.452 204 R N 2.683 123.233 120.500 0.083 0.000 2.451 204 R HA 0.310 4.637 4.340 -0.022 0.000 0.307 204 R C -0.583 175.760 176.300 0.071 0.000 0.965 204 R CA -0.362 55.784 56.100 0.075 0.000 0.865 204 R CB 0.615 30.946 30.300 0.052 0.000 1.174 204 R HN 0.927 nan 8.270 nan 0.000 0.455 205 E N 2.621 122.864 120.200 0.073 0.000 2.440 205 E HA -0.281 4.055 4.350 -0.022 0.000 0.246 205 E C 0.610 177.244 176.600 0.057 0.000 1.165 205 E CA 0.850 57.282 56.400 0.053 0.000 0.726 205 E CB -1.017 28.705 29.700 0.036 0.000 1.271 205 E HN 1.189 nan 8.360 nan 0.000 0.397 206 G N -0.502 108.354 108.800 0.094 0.000 2.241 206 G HA2 -0.358 3.588 3.960 -0.022 0.000 0.244 206 G HA3 -0.358 3.588 3.960 -0.022 0.000 0.244 206 G C 0.247 175.242 174.900 0.158 0.000 0.998 206 G CA 0.561 45.724 45.100 0.104 0.000 0.621 206 G HN 0.249 nan 8.290 nan 0.000 0.519 207 K N 0.989 121.447 120.400 0.096 0.000 2.143 207 K HA 0.689 4.996 4.320 -0.022 0.000 0.272 207 K C 0.418 176.951 176.600 -0.112 0.000 1.001 207 K CA 0.019 56.313 56.287 0.011 0.000 0.915 207 K CB 1.699 34.179 32.500 -0.033 0.000 1.047 207 K HN 0.496 nan 8.250 nan 0.000 0.458 208 A N 2.204 124.847 122.820 -0.295 0.000 2.409 208 A HA 0.415 4.722 4.320 -0.022 0.000 0.267 208 A C -0.092 177.309 177.584 -0.304 0.000 1.127 208 A CA -0.432 51.233 52.037 -0.619 0.000 0.795 208 A CB -0.142 18.361 19.000 -0.828 0.000 1.061 208 A HN 0.540 nan 8.150 nan 0.000 0.502 209 V N 0.831 120.679 119.914 -0.110 0.000 3.049 209 V HA 0.702 4.809 4.120 -0.022 0.000 0.309 209 V C -0.763 175.455 176.094 0.207 0.000 1.148 209 V CA -0.836 61.517 62.300 0.089 0.000 0.990 209 V CB 1.294 33.151 31.823 0.058 0.000 1.039 209 V HN 0.973 nan 8.190 nan 0.000 0.430 210 H N 0.188 119.396 119.070 0.231 0.000 2.797 210 H HA 0.690 5.235 4.556 -0.019 0.000 0.372 210 H C -0.613 174.818 175.328 0.172 0.000 1.168 210 H CA -0.943 55.184 56.048 0.132 0.000 1.163 210 H CB 2.322 32.019 29.762 -0.109 0.000 1.778 210 H HN 0.812 nan 8.280 nan 0.000 0.551 211 V N 2.284 122.391 119.914 0.322 0.000 2.673 211 V HA -0.000 4.106 4.120 -0.022 0.000 0.303 211 V C -0.203 176.014 176.094 0.204 0.000 1.046 211 V CA 0.386 62.832 62.300 0.243 0.000 1.126 211 V CB 0.766 32.734 31.823 0.242 0.000 0.934 211 V HN 0.733 nan 8.190 nan 0.000 0.487 212 S N 7.263 123.068 115.700 0.176 0.000 2.610 212 S HA 0.513 4.970 4.470 -0.022 0.000 0.273 212 S C -2.283 172.409 174.600 0.153 0.000 1.274 212 S CA -0.695 57.590 58.200 0.142 0.000 1.023 212 S CB 1.187 64.452 63.200 0.108 0.000 0.962 212 S HN 0.839 nan 8.310 nan 0.000 0.523 213 P HA 0.469 nan 4.420 nan 0.000 0.269 213 P C -0.181 177.176 177.300 0.095 0.000 1.215 213 P CA -0.104 63.045 63.100 0.081 0.000 0.780 213 P CB 0.414 32.142 31.700 0.046 0.000 0.898 214 G N -0.348 108.499 108.800 0.079 0.000 2.632 214 G HA2 0.533 4.479 3.960 -0.022 0.000 0.292 214 G HA3 0.533 4.479 3.960 -0.022 0.000 0.292 214 G C -1.445 173.466 174.900 0.017 0.000 1.465 214 G CA -0.408 44.745 45.100 0.087 0.000 0.824 214 G HN 0.523 nan 8.290 nan 0.000 0.509 215 A N 0.539 123.358 122.820 -0.002 0.000 2.520 215 A HA 0.543 4.849 4.320 -0.022 0.000 0.245 215 A C 1.450 179.000 177.584 -0.057 0.000 1.072 215 A CA 0.630 52.644 52.037 -0.039 0.000 0.761 215 A CB -0.429 18.542 19.000 -0.049 0.000 1.004 215 A HN 1.797 nan 8.150 nan 0.000 0.499 216 L N 0.476 121.627 121.223 -0.120 0.000 4.001 216 L HA -0.320 4.006 4.340 -0.022 0.000 0.413 216 L C 1.174 177.842 176.870 -0.336 0.000 1.185 216 L CA 0.679 55.400 54.840 -0.200 0.000 0.963 216 L CB -1.831 40.170 42.059 -0.097 0.000 1.976 216 L HN 1.002 nan 8.230 nan 0.000 0.939 217 D N 0.243 120.395 120.400 -0.413 0.000 2.117 217 D HA -0.126 4.501 4.640 -0.022 0.000 0.198 217 D C 1.968 177.815 176.300 -0.756 0.000 0.982 217 D CA 1.402 54.840 54.000 -0.937 0.000 0.828 217 D CB -0.104 40.320 40.800 -0.626 0.000 0.967 217 D HN 0.433 nan 8.370 nan 0.000 0.464 218 A N 0.907 123.470 122.820 -0.428 0.000 1.883 218 A HA -0.240 4.067 4.320 -0.022 0.000 0.217 218 A C 2.131 179.522 177.584 -0.322 0.000 1.186 218 A CA 2.050 53.924 52.037 -0.271 0.000 0.624 218 A CB -0.772 18.146 19.000 -0.137 0.000 0.822 218 A HN 0.230 nan 8.150 nan 0.000 0.444 219 E N -0.552 119.265 120.200 -0.638 0.000 2.204 219 E HA 0.114 4.451 4.350 -0.022 0.000 0.194 219 E C 1.828 178.277 176.600 -0.252 0.000 0.989 219 E CA 1.222 57.183 56.400 -0.731 0.000 0.824 219 E CB -0.180 28.992 29.700 -0.880 0.000 0.756 219 E HN 0.612 nan 8.360 nan 0.000 0.477 220 A N -0.701 121.979 122.820 -0.233 0.000 2.192 220 A HA 0.156 4.462 4.320 -0.022 0.000 0.208 220 A C 0.646 178.312 177.584 0.137 0.000 1.220 220 A CA 0.316 52.345 52.037 -0.013 0.000 0.900 220 A CB 0.119 19.175 19.000 0.094 0.000 0.937 220 A HN 0.387 nan 8.150 nan 0.000 0.487 221 Y N -4.599 115.722 120.300 0.035 0.000 3.091 221 Y HA 0.415 4.951 4.550 -0.023 0.000 0.284 221 Y C 0.771 176.694 175.900 0.038 0.000 1.048 221 Y CA -0.440 57.696 58.100 0.059 0.000 1.290 221 Y CB -0.443 38.057 38.460 0.067 0.000 1.331 221 Y HN -0.010 nan 8.280 nan 0.000 0.597 222 G N 0.944 109.651 108.800 -0.154 0.000 3.284 222 G HA2 0.405 4.352 3.960 -0.022 0.000 0.236 222 G HA3 0.405 4.352 3.960 -0.022 0.000 0.236 222 G C -0.292 174.574 174.900 -0.056 0.000 1.158 222 G CA 0.069 45.106 45.100 -0.104 0.000 0.774 222 G HN 0.113 nan 8.290 nan 0.000 0.545 223 V N 0.382 120.272 119.914 -0.040 0.000 2.607 223 V HA 0.445 4.551 4.120 -0.022 0.000 0.289 223 V C -0.269 175.734 176.094 -0.151 0.000 1.053 223 V CA -0.506 61.722 62.300 -0.121 0.000 0.996 223 V CB 1.532 33.224 31.823 -0.217 0.000 0.995 223 V HN 0.152 nan 8.190 nan 0.000 0.476 224 K N 2.260 122.529 120.400 -0.218 0.000 2.324 224 K HA 0.793 5.100 4.320 -0.022 0.000 0.253 224 K C -0.525 175.943 176.600 -0.219 0.000 0.932 224 K CA -0.181 55.965 56.287 -0.236 0.000 0.799 224 K CB 2.047 34.305 32.500 -0.403 0.000 1.154 224 K HN 0.717 nan 8.250 nan 0.000 0.425 225 S N 0.142 115.774 115.700 -0.113 0.000 2.656 225 S HA 0.642 5.098 4.470 -0.022 0.000 0.273 225 S C -1.259 173.389 174.600 0.080 0.000 1.168 225 S CA -0.682 57.454 58.200 -0.106 0.000 0.817 225 S CB 1.019 64.124 63.200 -0.158 0.000 1.146 225 S HN 0.677 nan 8.310 nan 0.000 0.475 226 T N -0.097 114.495 114.554 0.062 0.000 2.952 226 T HA 0.548 4.884 4.350 -0.022 0.000 0.286 226 T C 1.153 175.923 174.700 0.115 0.000 1.024 226 T CA -0.562 61.621 62.100 0.139 0.000 1.029 226 T CB 0.932 69.824 68.868 0.039 0.000 1.094 226 T HN 0.423 nan 8.240 nan 0.000 0.515 227 I N 0.637 121.279 120.570 0.120 0.000 2.454 227 I HA -0.033 4.124 4.170 -0.022 0.000 0.254 227 I C 2.315 178.504 176.117 0.121 0.000 1.156 227 I CA 1.448 62.820 61.300 0.120 0.000 1.433 227 I CB -0.533 37.550 38.000 0.138 0.000 1.082 227 I HN 0.828 nan 8.210 nan 0.000 0.432 228 E N -0.060 120.100 120.200 -0.067 0.000 2.046 228 E HA -0.209 4.128 4.350 -0.022 0.000 0.190 228 E C 1.638 178.281 176.600 0.072 0.000 0.982 228 E CA 1.388 57.740 56.400 -0.080 0.000 0.800 228 E CB -0.087 29.449 29.700 -0.273 0.000 0.756 228 E HN 0.458 nan 8.360 nan 0.000 0.449 229 D N -0.054 120.365 120.400 0.032 0.000 2.178 229 D HA -0.102 4.524 4.640 -0.022 0.000 0.202 229 D C 1.769 178.163 176.300 0.157 0.000 0.974 229 D CA 0.797 54.826 54.000 0.049 0.000 0.841 229 D CB 0.041 40.802 40.800 -0.065 0.000 0.953 229 D HN 0.067 nan 8.370 nan 0.000 0.478 230 M N 0.245 119.952 119.600 0.177 0.000 2.175 230 M HA 0.023 4.489 4.480 -0.022 0.000 0.264 230 M C 2.160 178.632 176.300 0.287 0.000 1.063 230 M CA 0.635 56.101 55.300 0.277 0.000 1.119 230 M CB -1.018 31.722 32.600 0.233 0.000 1.377 230 M HN -0.018 nan 8.290 nan 0.000 0.415 231 A N -0.231 122.731 122.820 0.237 0.000 1.898 231 A HA -0.175 4.132 4.320 -0.022 0.000 0.216 231 A C 2.362 180.020 177.584 0.124 0.000 1.181 231 A CA 1.745 53.890 52.037 0.180 0.000 0.620 231 A CB -0.662 18.489 19.000 0.252 0.000 0.819 231 A HN 0.481 nan 8.150 nan 0.000 0.442 232 R N -1.400 119.195 120.500 0.158 0.000 2.115 232 R HA -0.148 4.178 4.340 -0.022 0.000 0.230 232 R C 2.088 178.497 176.300 0.182 0.000 1.111 232 R CA 1.332 57.507 56.100 0.125 0.000 0.976 232 R CB -0.354 30.019 30.300 0.122 0.000 0.870 232 R HN 0.831 nan 8.270 nan 0.000 0.445 233 W N 0.419 121.737 121.300 0.030 0.000 2.379 233 W HA -0.166 4.481 4.660 -0.021 0.000 0.307 233 W C 1.384 177.838 176.519 -0.108 0.000 1.200 233 W CA 1.017 58.372 57.345 0.016 0.000 1.297 233 W CB -0.003 29.512 29.460 0.091 0.000 1.140 233 W HN -0.050 nan 8.180 nan 0.000 0.507 234 V N 1.538 121.403 119.914 -0.082 0.000 2.343 234 V HA -0.349 3.757 4.120 -0.022 0.000 0.247 234 V C 2.355 178.116 176.094 -0.555 0.000 1.051 234 V CA 2.289 64.322 62.300 -0.446 0.000 1.036 234 V CB -1.045 30.648 31.823 -0.217 0.000 0.654 234 V HN 0.269 nan 8.190 nan 0.000 0.451 235 Q N -0.209 119.416 119.800 -0.291 0.000 2.084 235 Q HA -0.167 4.160 4.340 -0.022 0.000 0.202 235 Q C 2.471 178.289 176.000 -0.302 0.000 0.978 235 Q CA 1.916 57.561 55.803 -0.262 0.000 0.844 235 Q CB -0.278 28.378 28.738 -0.137 0.000 0.898 235 Q HN 0.608 nan 8.270 nan 0.000 0.426 236 S N 0.969 116.506 115.700 -0.271 0.000 2.402 236 S HA -0.076 4.380 4.470 -0.022 0.000 0.229 236 S C 1.496 175.839 174.600 -0.429 0.000 1.021 236 S CA 0.859 58.906 58.200 -0.255 0.000 0.974 236 S CB -0.144 62.985 63.200 -0.118 0.000 0.800 236 S HN 0.367 nan 8.310 nan 0.000 0.484 237 N N 0.931 119.200 118.700 -0.719 0.000 2.446 237 N HA 0.159 4.886 4.740 -0.022 0.000 0.179 237 N C 1.439 176.456 175.510 -0.822 0.000 1.054 237 N CA 0.417 52.936 53.050 -0.886 0.000 0.905 237 N CB -0.026 37.646 38.487 -1.358 0.000 0.973 237 N HN 0.346 nan 8.380 nan 0.000 0.448 238 L N 0.335 121.107 121.223 -0.752 0.000 2.209 238 L HA 0.026 4.353 4.340 -0.022 0.000 0.207 238 L C 0.259 176.959 176.870 -0.283 0.000 1.094 238 L CA 1.027 55.575 54.840 -0.486 0.000 0.790 238 L CB 0.216 42.025 42.059 -0.416 0.000 0.932 238 L HN -0.103 nan 8.230 nan 0.000 0.447 239 K N -0.342 119.900 120.400 -0.263 0.000 2.827 239 K HA 0.195 4.502 4.320 -0.022 0.000 0.186 239 K C -1.975 174.532 176.600 -0.155 0.000 1.093 239 K CA -1.146 55.035 56.287 -0.177 0.000 0.993 239 K CB 1.430 33.843 32.500 -0.145 0.000 1.199 239 K HN -0.148 nan 8.250 nan 0.000 0.598 240 P HA -0.145 nan 4.420 nan 0.000 0.221 240 P C 1.115 178.369 177.300 -0.076 0.000 1.150 240 P CA 0.868 63.899 63.100 -0.115 0.000 0.800 240 P CB 0.339 31.974 31.700 -0.109 0.000 0.787 241 L N -0.129 121.050 121.223 -0.073 0.000 2.265 241 L HA -0.129 4.198 4.340 -0.022 0.000 0.215 241 L C 1.691 178.531 176.870 -0.050 0.000 1.117 241 L CA 1.348 56.155 54.840 -0.055 0.000 0.782 241 L CB -0.950 41.077 42.059 -0.053 0.000 0.914 241 L HN -0.059 nan 8.230 nan 0.000 0.441 242 D N -0.084 120.280 120.400 -0.060 0.000 2.371 242 D HA 0.035 4.661 4.640 -0.022 0.000 0.221 242 D C 0.459 176.735 176.300 -0.040 0.000 0.986 242 D CA 0.572 54.541 54.000 -0.052 0.000 0.899 242 D CB 0.034 40.797 40.800 -0.062 0.000 0.902 242 D HN 0.128 nan 8.370 nan 0.000 0.530 243 I N 0.654 121.201 120.570 -0.038 0.000 2.441 243 I HA 0.118 4.275 4.170 -0.022 0.000 0.287 243 I C 1.813 177.921 176.117 -0.014 0.000 1.049 243 I CA -0.037 61.250 61.300 -0.021 0.000 1.381 243 I CB 0.472 38.463 38.000 -0.015 0.000 1.409 243 I HN -0.049 nan 8.210 nan 0.000 0.523 244 N N 5.395 124.091 118.700 -0.008 0.000 2.109 244 N HA -0.069 4.658 4.740 -0.022 0.000 0.188 244 N C 0.593 176.101 175.510 -0.005 0.000 1.034 244 N CA 0.773 53.819 53.050 -0.008 0.000 0.846 244 N CB -0.676 37.807 38.487 -0.006 0.000 1.010 244 N HN 0.714 nan 8.380 nan 0.000 0.425 245 E N 0.844 121.044 120.200 0.000 0.000 2.463 245 E HA 0.170 4.507 4.350 -0.022 0.000 0.248 245 E C 1.384 177.985 176.600 0.001 0.000 1.106 245 E CA 0.442 56.843 56.400 0.001 0.000 0.946 245 E CB -0.133 29.570 29.700 0.005 0.000 0.971 245 E HN 0.681 nan 8.360 nan 0.000 0.478 246 K N 3.800 124.198 120.400 -0.002 0.000 2.034 246 K HA -0.250 4.057 4.320 -0.022 0.000 0.214 246 K C 2.134 178.736 176.600 0.003 0.000 1.051 246 K CA 2.658 58.944 56.287 -0.002 0.000 0.931 246 K CB -1.733 30.765 32.500 -0.003 0.000 0.715 246 K HN 0.749 nan 8.250 nan 0.000 0.446 247 T N -0.946 113.611 114.554 0.005 0.000 2.915 247 T HA -0.060 4.277 4.350 -0.022 0.000 0.269 247 T C 1.978 176.690 174.700 0.020 0.000 1.071 247 T CA 1.377 63.483 62.100 0.010 0.000 1.132 247 T CB -0.180 68.691 68.868 0.004 0.000 0.878 247 T HN 0.259 nan 8.240 nan 0.000 0.479 248 L N 1.339 122.574 121.223 0.020 0.000 2.072 248 L HA 0.089 4.415 4.340 -0.022 0.000 0.205 248 L C 2.797 179.688 176.870 0.035 0.000 1.079 248 L CA 1.940 56.804 54.840 0.039 0.000 0.752 248 L CB -1.082 41.004 42.059 0.045 0.000 0.906 248 L HN 0.470 nan 8.230 nan 0.000 0.436 249 Q N -0.850 118.959 119.800 0.015 0.000 2.084 249 Q HA -0.303 4.023 4.340 -0.022 0.000 0.202 249 Q C 2.275 178.276 176.000 0.003 0.000 0.978 249 Q CA 2.213 58.014 55.803 -0.003 0.000 0.844 249 Q CB -0.289 28.442 28.738 -0.012 0.000 0.898 249 Q HN 0.726 nan 8.270 nan 0.000 0.426 250 Q N -0.629 119.179 119.800 0.013 0.000 2.079 250 Q HA -0.107 4.220 4.340 -0.022 0.000 0.200 250 Q C 1.985 178.012 176.000 0.045 0.000 0.974 250 Q CA 1.438 57.254 55.803 0.022 0.000 0.840 250 Q CB -0.326 28.424 28.738 0.021 0.000 0.898 250 Q HN 0.560 nan 8.270 nan 0.000 0.430 251 G N 0.939 109.773 108.800 0.056 0.000 2.418 251 G HA2 -0.244 3.703 3.960 -0.022 0.000 0.217 251 G HA3 -0.244 3.703 3.960 -0.022 0.000 0.217 251 G C 1.368 176.334 174.900 0.109 0.000 1.158 251 G CA 0.868 46.022 45.100 0.090 0.000 0.771 251 G HN 0.359 nan 8.290 nan 0.000 0.545 252 I N 0.203 120.818 120.570 0.075 0.000 2.226 252 I HA -0.230 3.926 4.170 -0.022 0.000 0.245 252 I C 3.031 179.177 176.117 0.049 0.000 1.100 252 I CA 1.267 62.598 61.300 0.052 0.000 1.374 252 I CB -0.219 37.753 38.000 -0.046 0.000 1.057 252 I HN 0.221 nan 8.210 nan 0.000 0.413 253 Q N 0.331 120.146 119.800 0.026 0.000 2.084 253 Q HA -0.164 4.163 4.340 -0.022 0.000 0.202 253 Q C 2.366 178.401 176.000 0.059 0.000 0.978 253 Q CA 1.356 57.169 55.803 0.016 0.000 0.844 253 Q CB -0.106 28.630 28.738 -0.003 0.000 0.898 253 Q HN 0.514 nan 8.270 nan 0.000 0.426 254 L N -0.103 121.179 121.223 0.098 0.000 2.083 254 L HA -0.157 4.170 4.340 -0.022 0.000 0.209 254 L C 2.335 179.360 176.870 0.258 0.000 1.083 254 L CA 0.873 55.811 54.840 0.162 0.000 0.752 254 L CB -0.484 41.675 42.059 0.166 0.000 0.899 254 L HN 0.219 nan 8.230 nan 0.000 0.433 255 A N -0.925 122.043 122.820 0.246 0.000 2.119 255 A HA -0.148 4.158 4.320 -0.022 0.000 0.217 255 A C 1.995 179.800 177.584 0.369 0.000 1.153 255 A CA 0.985 53.220 52.037 0.330 0.000 0.692 255 A CB -0.207 19.017 19.000 0.372 0.000 0.799 255 A HN 0.498 nan 8.150 nan 0.000 0.458 256 Q N -0.033 119.901 119.800 0.223 0.000 2.247 256 Q HA 0.190 4.517 4.340 -0.022 0.000 0.204 256 Q C -0.181 175.848 176.000 0.048 0.000 0.872 256 Q CA -0.298 55.583 55.803 0.128 0.000 0.951 256 Q CB 0.475 29.210 28.738 -0.006 0.000 1.099 256 Q HN 0.484 nan 8.270 nan 0.000 0.501 257 S N 0.983 116.702 115.700 0.032 0.000 2.585 257 S HA 0.252 4.709 4.470 -0.022 0.000 0.273 257 S C 0.051 174.459 174.600 -0.321 0.000 1.339 257 S CA -0.268 57.799 58.200 -0.222 0.000 1.028 257 S CB 0.632 63.597 63.200 -0.393 0.000 0.906 257 S HN 0.223 nan 8.310 nan 0.000 0.528 258 R N 1.515 121.787 120.500 -0.379 0.000 2.204 258 R HA 0.248 4.574 4.340 -0.022 0.000 0.341 258 R C -0.346 175.759 176.300 -0.325 0.000 1.035 258 R CA -0.123 55.855 56.100 -0.203 0.000 0.887 258 R CB 0.321 30.487 30.300 -0.224 0.000 1.114 258 R HN 0.692 nan 8.270 nan 0.000 0.473 259 Y N 0.633 120.935 120.300 0.003 0.000 2.436 259 Y HA 0.132 4.669 4.550 -0.022 0.000 0.288 259 Y C 0.168 175.758 175.900 -0.518 0.000 1.112 259 Y CA 0.301 58.240 58.100 -0.268 0.000 1.220 259 Y CB 0.478 38.794 38.460 -0.241 0.000 1.073 259 Y HN 0.450 nan 8.280 nan 0.000 0.552 260 W N -0.322 121.158 121.300 0.300 0.000 3.083 260 W HA 0.546 5.193 4.660 -0.022 0.000 0.333 260 W C -0.933 175.705 176.519 0.198 0.000 1.217 260 W CA -1.067 56.408 57.345 0.217 0.000 1.170 260 W CB 1.103 30.675 29.460 0.186 0.000 1.437 260 W HN -0.444 nan 8.180 nan 0.000 0.557 261 Q N 0.969 120.967 119.800 0.330 0.000 2.356 261 Q HA 0.748 5.075 4.340 -0.022 0.000 0.270 261 Q C -1.278 174.739 176.000 0.028 0.000 1.058 261 Q CA -0.429 55.389 55.803 0.025 0.000 0.802 261 Q CB 2.166 30.832 28.738 -0.119 0.000 1.303 261 Q HN 0.456 nan 8.270 nan 0.000 0.444 262 T N 3.057 117.579 114.554 -0.053 0.000 2.965 262 T HA 0.589 4.925 4.350 -0.022 0.000 0.306 262 T C 0.145 174.798 174.700 -0.078 0.000 0.991 262 T CA 0.154 62.236 62.100 -0.030 0.000 1.001 262 T CB 1.154 70.030 68.868 0.014 0.000 0.984 262 T HN 1.056 nan 8.240 nan 0.000 0.446 263 G N 4.449 113.203 108.800 -0.077 0.000 2.591 263 G HA2 -0.309 3.637 3.960 -0.022 0.000 0.298 263 G HA3 -0.309 3.637 3.960 -0.022 0.000 0.298 263 G C 0.196 175.017 174.900 -0.131 0.000 1.195 263 G CA 0.707 45.759 45.100 -0.081 0.000 0.989 263 G HN 0.885 nan 8.290 nan 0.000 0.551 264 D N -0.074 120.252 120.400 -0.123 0.000 2.463 264 D HA 0.448 5.075 4.640 -0.022 0.000 0.224 264 D C 0.847 177.029 176.300 -0.195 0.000 1.174 264 D CA 0.522 54.424 54.000 -0.163 0.000 0.829 264 D CB -0.076 40.677 40.800 -0.078 0.000 0.993 264 D HN 0.850 nan 8.370 nan 0.000 0.497 265 M N -0.721 118.765 119.600 -0.190 0.000 2.472 265 M HA 0.603 5.069 4.480 -0.022 0.000 0.331 265 M C -1.617 174.573 176.300 -0.184 0.000 1.170 265 M CA -0.658 54.607 55.300 -0.057 0.000 1.009 265 M CB 1.585 34.241 32.600 0.093 0.000 1.672 265 M HN -0.142 nan 8.290 nan 0.000 0.453 266 Y N 0.741 121.152 120.300 0.185 0.000 2.393 266 Y HA 0.567 5.103 4.550 -0.022 0.000 0.341 266 Y C -0.462 175.603 175.900 0.276 0.000 0.988 266 Y CA -0.567 57.656 58.100 0.205 0.000 1.078 266 Y CB 1.794 40.340 38.460 0.143 0.000 1.203 266 Y HN 0.679 nan 8.280 nan 0.000 0.453 267 Q N 1.958 122.049 119.800 0.485 0.000 2.296 267 Q HA 0.537 4.863 4.340 -0.022 0.000 0.257 267 Q C 0.003 176.310 176.000 0.511 0.000 0.942 267 Q CA -0.199 55.894 55.803 0.483 0.000 0.939 267 Q CB 1.099 30.142 28.738 0.508 0.000 1.198 267 Q HN 0.898 nan 8.270 nan 0.000 0.429 268 G N 2.775 111.848 108.800 0.455 0.000 2.782 268 G HA2 0.484 4.431 3.960 -0.022 0.000 0.201 268 G HA3 0.484 4.431 3.960 -0.022 0.000 0.201 268 G C -0.921 174.161 174.900 0.303 0.000 1.374 268 G CA -0.802 44.590 45.100 0.487 0.000 1.039 268 G HN 0.588 nan 8.290 nan 0.000 0.576 269 L N 1.130 122.501 121.223 0.246 0.000 2.270 269 L HA 0.447 4.774 4.340 -0.022 0.000 0.286 269 L C 1.378 178.309 176.870 0.102 0.000 1.059 269 L CA 0.458 55.310 54.840 0.020 0.000 0.839 269 L CB 0.547 42.605 42.059 -0.002 0.000 1.221 269 L HN 1.040 nan 8.230 nan 0.000 0.431 270 G N 2.187 111.019 108.800 0.054 0.000 4.039 270 G HA2 -0.308 3.639 3.960 -0.022 0.000 0.220 270 G HA3 -0.308 3.639 3.960 -0.022 0.000 0.220 270 G C -0.001 174.973 174.900 0.124 0.000 1.391 270 G CA -0.176 44.962 45.100 0.063 0.000 0.920 270 G HN 0.507 nan 8.290 nan 0.000 0.599 271 W N 2.301 123.744 121.300 0.237 0.000 2.137 271 W HA 0.588 5.236 4.660 -0.022 0.000 0.344 271 W C 0.788 177.470 176.519 0.272 0.000 1.286 271 W CA -0.172 57.314 57.345 0.235 0.000 1.240 271 W CB 0.437 30.005 29.460 0.179 0.000 1.141 271 W HN 0.322 nan 8.180 nan 0.000 0.579 272 E N 1.573 122.133 120.200 0.599 0.000 2.227 272 E HA 0.577 4.913 4.350 -0.022 0.000 0.268 272 E C -0.804 176.099 176.600 0.505 0.000 0.907 272 E CA -1.084 55.630 56.400 0.524 0.000 0.786 272 E CB 1.706 31.709 29.700 0.505 0.000 1.191 272 E HN 0.164 nan 8.360 nan 0.000 0.411 273 M N 1.812 121.656 119.600 0.407 0.000 2.593 273 M HA 0.508 4.975 4.480 -0.022 0.000 0.290 273 M C -1.510 175.012 176.300 0.369 0.000 1.244 273 M CA -0.405 55.072 55.300 0.294 0.000 0.857 273 M CB 1.710 34.412 32.600 0.169 0.000 1.738 273 M HN 0.320 nan 8.290 nan 0.000 0.461 274 L N 0.174 121.575 121.223 0.297 0.000 2.376 274 L HA 0.548 4.875 4.340 -0.022 0.000 0.258 274 L C -0.897 176.136 176.870 0.272 0.000 1.013 274 L CA -0.708 54.316 54.840 0.306 0.000 0.822 274 L CB 1.975 44.124 42.059 0.150 0.000 1.388 274 L HN 0.554 nan 8.230 nan 0.000 0.413 275 D N 0.989 121.543 120.400 0.257 0.000 2.389 275 D HA 0.010 4.636 4.640 -0.022 0.000 0.247 275 D C -0.945 175.480 176.300 0.209 0.000 1.128 275 D CA 0.120 54.232 54.000 0.186 0.000 0.884 275 D CB 1.252 42.134 40.800 0.137 0.000 1.194 275 D HN 0.354 nan 8.370 nan 0.000 0.441 276 W N 5.003 126.350 121.300 0.079 0.000 2.417 276 W HA 0.279 4.926 4.660 -0.023 0.000 0.317 276 W C -2.366 174.195 176.519 0.070 0.000 1.121 276 W CA -1.835 55.573 57.345 0.105 0.000 1.208 276 W CB 1.117 30.652 29.460 0.125 0.000 1.253 276 W HN 0.231 nan 8.180 nan 0.000 0.533 277 P HA 0.157 nan 4.420 nan 0.000 0.274 277 P C -1.071 175.929 177.300 -0.501 0.000 1.231 277 P CA -0.133 62.217 63.100 -1.250 0.000 0.790 277 P CB 2.401 33.492 31.700 -1.015 0.000 0.951 278 V N 1.640 121.297 119.914 -0.429 0.000 3.019 278 V HA 0.382 4.489 4.120 -0.022 0.000 0.317 278 V C -0.271 175.643 176.094 -0.299 0.000 1.094 278 V CA -1.022 61.136 62.300 -0.237 0.000 1.000 278 V CB 1.897 33.612 31.823 -0.180 0.000 1.060 278 V HN 0.667 nan 8.190 nan 0.000 0.443 279 N N 4.543 123.066 118.700 -0.294 0.000 2.408 279 N HA 0.371 5.098 4.740 -0.022 0.000 0.257 279 N C -1.936 173.272 175.510 -0.503 0.000 1.064 279 N CA -1.814 51.033 53.050 -0.338 0.000 0.952 279 N CB 1.639 39.981 38.487 -0.241 0.000 1.093 279 N HN 0.321 nan 8.380 nan 0.000 0.490 280 P HA -0.159 nan 4.420 nan 0.000 0.215 280 P C 0.478 177.424 177.300 -0.590 0.000 1.163 280 P CA 1.373 63.824 63.100 -1.082 0.000 0.894 280 P CB 0.283 31.049 31.700 -1.557 0.000 0.791 281 D N -1.040 119.102 120.400 -0.431 0.000 2.228 281 D HA -0.139 4.487 4.640 -0.022 0.000 0.203 281 D C 2.047 178.214 176.300 -0.221 0.000 0.988 281 D CA 1.243 55.081 54.000 -0.271 0.000 0.864 281 D CB -0.678 39.996 40.800 -0.209 0.000 0.928 281 D HN 0.178 nan 8.370 nan 0.000 0.469 282 S N 0.396 115.951 115.700 -0.242 0.000 2.357 282 S HA -0.084 4.373 4.470 -0.022 0.000 0.221 282 S C 2.153 176.661 174.600 -0.153 0.000 1.031 282 S CA 0.742 58.836 58.200 -0.178 0.000 0.982 282 S CB -0.123 62.974 63.200 -0.173 0.000 0.853 282 S HN 0.396 nan 8.310 nan 0.000 0.458 283 I N -1.175 119.262 120.570 -0.220 0.000 2.500 283 I HA 0.058 4.214 4.170 -0.022 0.000 0.252 283 I C 2.087 178.163 176.117 -0.069 0.000 1.142 283 I CA 0.862 62.083 61.300 -0.132 0.000 1.451 283 I CB -0.539 37.274 38.000 -0.312 0.000 1.093 283 I HN 0.219 nan 8.210 nan 0.000 0.430 284 I N 2.225 122.702 120.570 -0.154 0.000 2.133 284 I HA -0.243 3.914 4.170 -0.022 0.000 0.238 284 I C 2.353 178.418 176.117 -0.087 0.000 1.074 284 I CA 1.601 62.832 61.300 -0.116 0.000 1.342 284 I CB -0.628 37.280 38.000 -0.153 0.000 1.053 284 I HN 0.295 nan 8.210 nan 0.000 0.404 285 N N 1.163 119.805 118.700 -0.097 0.000 2.188 285 N HA -0.111 4.615 4.740 -0.022 0.000 0.184 285 N C 1.860 177.335 175.510 -0.057 0.000 1.018 285 N CA 1.531 54.537 53.050 -0.075 0.000 0.858 285 N CB -0.789 37.651 38.487 -0.079 0.000 0.989 285 N HN 0.427 nan 8.380 nan 0.000 0.426 286 G N 0.557 109.329 108.800 -0.047 0.000 2.432 286 G HA2 -0.230 3.717 3.960 -0.022 0.000 0.219 286 G HA3 -0.230 3.717 3.960 -0.022 0.000 0.219 286 G C 1.660 176.551 174.900 -0.015 0.000 1.135 286 G CA 1.286 46.373 45.100 -0.022 0.000 0.767 286 G HN 0.513 nan 8.290 nan 0.000 0.550 287 S N -0.070 115.624 115.700 -0.010 0.000 2.453 287 S HA -0.039 4.418 4.470 -0.022 0.000 0.231 287 S C 0.949 175.502 174.600 -0.077 0.000 1.005 287 S CA 0.391 58.570 58.200 -0.036 0.000 0.949 287 S CB -0.165 63.013 63.200 -0.038 0.000 0.774 287 S HN 0.326 nan 8.310 nan 0.000 0.510 288 D N 1.887 122.247 120.400 -0.068 0.000 2.488 288 D HA 0.039 4.666 4.640 -0.022 0.000 0.238 288 D C 0.573 176.829 176.300 -0.073 0.000 1.138 288 D CA 0.296 54.256 54.000 -0.067 0.000 0.873 288 D CB 0.252 41.021 40.800 -0.053 0.000 1.183 288 D HN 0.392 nan 8.370 nan 0.000 0.458 289 N N 2.105 120.761 118.700 -0.073 0.000 2.364 289 N HA -0.180 4.547 4.740 -0.022 0.000 0.183 289 N C 1.592 177.070 175.510 -0.054 0.000 1.022 289 N CA 0.549 53.553 53.050 -0.077 0.000 0.883 289 N CB 0.118 38.569 38.487 -0.062 0.000 0.965 289 N HN 0.532 nan 8.380 nan 0.000 0.438 290 K N 0.626 121.002 120.400 -0.040 0.000 2.280 290 K HA -0.103 4.203 4.320 -0.022 0.000 0.202 290 K C 1.413 177.995 176.600 -0.030 0.000 1.047 290 K CA 1.143 57.414 56.287 -0.027 0.000 0.942 290 K CB 0.033 32.519 32.500 -0.023 0.000 0.739 290 K HN 0.291 nan 8.250 nan 0.000 0.457 291 I N 0.564 121.108 120.570 -0.043 0.000 3.194 291 I HA 0.031 4.188 4.170 -0.022 0.000 0.271 291 I C 2.431 178.515 176.117 -0.055 0.000 1.150 291 I CA 0.422 61.696 61.300 -0.042 0.000 1.440 291 I CB 0.013 37.989 38.000 -0.040 0.000 1.276 291 I HN 0.164 nan 8.210 nan 0.000 0.457 292 A N 1.103 123.871 122.820 -0.087 0.000 1.978 292 A HA -0.103 4.203 4.320 -0.022 0.000 0.220 292 A C 2.066 179.539 177.584 -0.184 0.000 1.170 292 A CA 1.440 53.385 52.037 -0.153 0.000 0.636 292 A CB -0.620 18.246 19.000 -0.224 0.000 0.810 292 A HN 0.430 nan 8.150 nan 0.000 0.448 293 L N -1.115 120.039 121.223 -0.115 0.000 2.607 293 L HA 0.274 4.601 4.340 -0.022 0.000 0.228 293 L C 1.208 178.093 176.870 0.025 0.000 1.123 293 L CA -0.093 54.726 54.840 -0.035 0.000 0.890 293 L CB -0.301 41.753 42.059 -0.009 0.000 1.103 293 L HN 0.359 nan 8.230 nan 0.000 0.468 294 A N 0.745 123.567 122.820 0.004 0.000 2.332 294 A HA 0.657 4.964 4.320 -0.022 0.000 0.258 294 A C 0.378 177.971 177.584 0.016 0.000 1.087 294 A CA -0.137 51.911 52.037 0.018 0.000 0.802 294 A CB 0.423 19.421 19.000 -0.003 0.000 1.042 294 A HN 0.188 nan 8.150 nan 0.000 0.489 295 A N 1.987 124.819 122.820 0.021 0.000 2.354 295 A HA 0.590 4.897 4.320 -0.022 0.000 0.281 295 A C 0.217 177.707 177.584 -0.157 0.000 1.174 295 A CA -0.335 51.666 52.037 -0.060 0.000 0.828 295 A CB -0.011 18.986 19.000 -0.006 0.000 1.099 295 A HN 0.669 nan 8.150 nan 0.000 0.516 296 R N 2.406 122.788 120.500 -0.197 0.000 2.686 296 R HA 0.501 4.828 4.340 -0.022 0.000 0.283 296 R C -3.220 172.941 176.300 -0.231 0.000 0.978 296 R CA -2.275 53.719 56.100 -0.178 0.000 0.897 296 R CB 1.518 31.763 30.300 -0.092 0.000 1.192 296 R HN 0.372 nan 8.270 nan 0.000 0.457 297 P HA 0.117 nan 4.420 nan 0.000 0.272 297 P C -0.469 176.772 177.300 -0.098 0.000 1.223 297 P CA -0.368 62.621 63.100 -0.185 0.000 0.784 297 P CB 0.712 32.334 31.700 -0.130 0.000 0.923 298 V N -1.074 118.804 119.914 -0.059 0.000 2.962 298 V HA 0.625 4.731 4.120 -0.022 0.000 0.313 298 V C -0.603 175.606 176.094 0.192 0.000 1.099 298 V CA -1.125 61.215 62.300 0.067 0.000 0.971 298 V CB 2.191 34.047 31.823 0.056 0.000 1.028 298 V HN 0.337 nan 8.190 nan 0.000 0.430 299 K N 2.076 122.635 120.400 0.265 0.000 2.274 299 K HA 0.799 5.106 4.320 -0.022 0.000 0.262 299 K C -0.022 176.794 176.600 0.360 0.000 0.961 299 K CA -0.329 56.109 56.287 0.252 0.000 0.833 299 K CB 1.671 34.254 32.500 0.137 0.000 1.102 299 K HN 1.236 nan 8.250 nan 0.000 0.436 300 A N 4.950 127.955 122.820 0.308 0.000 2.425 300 A HA 0.291 4.597 4.320 -0.022 0.000 0.249 300 A C -0.001 177.532 177.584 -0.086 0.000 1.084 300 A CA -0.358 51.647 52.037 -0.053 0.000 0.781 300 A CB 0.151 19.076 19.000 -0.126 0.000 1.019 300 A HN 0.700 nan 8.150 nan 0.000 0.490 301 I N 3.082 123.525 120.570 -0.211 0.000 2.307 301 I HA 0.189 4.345 4.170 -0.022 0.000 0.287 301 I C -0.185 175.836 176.117 -0.159 0.000 1.054 301 I CA 0.225 61.458 61.300 -0.112 0.000 1.218 301 I CB 0.284 38.227 38.000 -0.096 0.000 1.398 301 I HN 0.519 nan 8.210 nan 0.000 0.475 302 T N 7.305 121.801 114.554 -0.097 0.000 2.801 302 T HA 0.457 4.794 4.350 -0.022 0.000 0.306 302 T C -1.497 173.166 174.700 -0.061 0.000 1.020 302 T CA -0.932 61.118 62.100 -0.084 0.000 0.948 302 T CB 1.204 70.042 68.868 -0.049 0.000 0.962 302 T HN 0.473 nan 8.240 nan 0.000 0.465 303 P HA 0.528 nan 4.420 nan 0.000 0.281 303 P C -3.049 174.165 177.300 -0.143 0.000 1.281 303 P CA -2.166 60.877 63.100 -0.094 0.000 0.811 303 P CB 0.067 31.727 31.700 -0.067 0.000 1.154 304 P HA 0.051 nan 4.420 nan 0.000 0.264 304 P C -0.309 176.824 177.300 -0.278 0.000 1.183 304 P CA 0.503 63.400 63.100 -0.338 0.000 0.763 304 P CB -0.075 31.285 31.700 -0.566 0.000 0.807 305 T N 5.503 119.889 114.554 -0.280 0.000 2.794 305 T HA 0.257 4.593 4.350 -0.022 0.000 0.296 305 T C -2.115 172.445 174.700 -0.233 0.000 0.949 305 T CA -1.104 60.863 62.100 -0.222 0.000 1.101 305 T CB -0.002 68.730 68.868 -0.227 0.000 0.905 305 T HN 0.262 nan 8.240 nan 0.000 0.516 306 P HA 0.185 nan 4.420 nan 0.000 0.269 306 P C -0.503 176.717 177.300 -0.133 0.000 1.217 306 P CA -0.415 62.603 63.100 -0.137 0.000 0.783 306 P CB 0.317 31.959 31.700 -0.096 0.000 0.898 307 A N 2.369 125.126 122.820 -0.105 0.000 2.583 307 A HA 0.029 4.336 4.320 -0.022 0.000 0.249 307 A C 0.134 177.658 177.584 -0.100 0.000 1.035 307 A CA 0.323 52.303 52.037 -0.095 0.000 0.777 307 A CB -0.812 18.146 19.000 -0.070 0.000 0.942 307 A HN 0.364 nan 8.150 nan 0.000 0.516 308 V N 6.235 126.081 119.914 -0.113 0.000 2.385 308 V HA 0.132 4.239 4.120 -0.022 0.000 0.269 308 V C 1.564 177.613 176.094 -0.074 0.000 1.043 308 V CA -0.358 61.884 62.300 -0.097 0.000 0.906 308 V CB 0.874 32.626 31.823 -0.119 0.000 0.995 308 V HN 1.043 nan 8.190 nan 0.000 0.467 309 R N 3.523 123.987 120.500 -0.059 0.000 2.152 309 R HA -0.054 4.273 4.340 -0.022 0.000 0.232 309 R C 1.244 177.522 176.300 -0.038 0.000 1.117 309 R CA 1.272 57.338 56.100 -0.057 0.000 0.981 309 R CB -0.001 30.267 30.300 -0.053 0.000 0.870 309 R HN 0.734 nan 8.270 nan 0.000 0.451 310 A N 1.611 124.437 122.820 0.011 0.000 3.091 310 A HA 0.277 4.584 4.320 -0.022 0.000 0.264 310 A C -0.508 177.169 177.584 0.157 0.000 1.673 310 A CA -0.075 52.027 52.037 0.110 0.000 1.362 310 A CB 0.094 19.182 19.000 0.148 0.000 1.137 310 A HN 0.038 nan 8.150 nan 0.000 0.617 311 S N 0.282 116.033 115.700 0.086 0.000 2.595 311 S HA 0.561 5.018 4.470 -0.022 0.000 0.281 311 S C -1.048 173.610 174.600 0.097 0.000 1.117 311 S CA -0.630 57.639 58.200 0.115 0.000 0.873 311 S CB 1.257 64.445 63.200 -0.019 0.000 1.108 311 S HN 0.670 nan 8.310 nan 0.000 0.477 312 W N 3.421 124.712 121.300 -0.015 0.000 2.283 312 W HA 0.566 5.212 4.660 -0.023 0.000 0.317 312 W C -1.827 174.507 176.519 -0.309 0.000 1.042 312 W CA -0.588 56.690 57.345 -0.112 0.000 1.348 312 W CB 0.511 30.018 29.460 0.078 0.000 1.216 312 W HN 0.369 nan 8.180 nan 0.000 0.404 313 V N 7.723 127.177 119.914 -0.768 0.000 2.427 313 V HA 0.438 4.545 4.120 -0.022 0.000 0.286 313 V C 0.115 175.799 176.094 -0.682 0.000 1.034 313 V CA -0.206 61.594 62.300 -0.833 0.000 0.893 313 V CB 1.102 31.893 31.823 -1.719 0.000 0.982 313 V HN 0.692 nan 8.190 nan 0.000 0.452 314 H N 2.462 121.490 119.070 -0.070 0.000 2.902 314 H HA 0.888 5.431 4.556 -0.022 0.000 0.297 314 H C -1.270 174.337 175.328 0.466 0.000 1.406 314 H CA -1.321 54.816 56.048 0.149 0.000 1.134 314 H CB 2.100 31.951 29.762 0.149 0.000 1.833 314 H HN 0.448 nan 8.280 nan 0.000 0.527 315 K N 1.031 121.558 120.400 0.213 0.000 2.580 315 K HA 0.247 4.553 4.320 -0.022 0.000 0.258 315 K C -1.437 175.262 176.600 0.166 0.000 0.936 315 K CA 0.041 56.397 56.287 0.114 0.000 0.852 315 K CB 2.028 34.579 32.500 0.084 0.000 1.329 315 K HN 0.938 nan 8.250 nan 0.000 0.430 316 T N -0.099 114.565 114.554 0.182 0.000 2.918 316 T HA 0.866 5.203 4.350 -0.022 0.000 0.283 316 T C 0.289 175.096 174.700 0.178 0.000 1.001 316 T CA -0.472 61.785 62.100 0.262 0.000 1.041 316 T CB 1.642 70.576 68.868 0.109 0.000 1.028 316 T HN 0.661 nan 8.240 nan 0.000 0.511 317 G N -0.649 108.260 108.800 0.182 0.000 2.753 317 G HA2 0.725 4.671 3.960 -0.022 0.000 0.297 317 G HA3 0.725 4.671 3.960 -0.022 0.000 0.297 317 G C -1.457 173.544 174.900 0.169 0.000 1.430 317 G CA -0.616 44.593 45.100 0.182 0.000 1.040 317 G HN 1.105 nan 8.290 nan 0.000 0.530 318 A N 0.926 123.843 122.820 0.162 0.000 2.549 318 A HA 0.987 5.293 4.320 -0.022 0.000 0.297 318 A C -0.010 177.669 177.584 0.158 0.000 1.061 318 A CA -0.004 52.130 52.037 0.161 0.000 0.690 318 A CB 1.840 20.898 19.000 0.097 0.000 1.287 318 A HN 1.803 nan 8.150 nan 0.000 0.402 319 T N -1.998 112.685 114.554 0.216 0.000 2.742 319 T HA 0.635 4.972 4.350 -0.022 0.000 0.282 319 T C 1.272 176.089 174.700 0.195 0.000 1.025 319 T CA 0.112 62.325 62.100 0.188 0.000 1.020 319 T CB 1.020 70.056 68.868 0.280 0.000 1.317 319 T HN 1.495 nan 8.240 nan 0.000 0.538 320 G N -0.245 108.655 108.800 0.167 0.000 2.442 320 G HA2 0.139 4.085 3.960 -0.022 0.000 0.219 320 G HA3 0.139 4.085 3.960 -0.022 0.000 0.219 320 G C 1.170 176.162 174.900 0.153 0.000 1.141 320 G CA 0.680 45.861 45.100 0.135 0.000 0.763 320 G HN 1.186 nan 8.290 nan 0.000 0.554 321 G N -1.325 107.607 108.800 0.220 0.000 3.324 321 G HA2 0.468 4.415 3.960 -0.022 0.000 0.251 321 G HA3 0.468 4.415 3.960 -0.022 0.000 0.251 321 G C -0.386 174.468 174.900 -0.076 0.000 1.072 321 G CA -0.480 44.657 45.100 0.063 0.000 0.787 321 G HN 0.197 nan 8.290 nan 0.000 0.537 322 F N -0.229 119.856 119.950 0.226 0.000 2.576 322 F HA 0.684 5.197 4.527 -0.023 0.000 0.313 322 F C 0.343 176.287 175.800 0.239 0.000 1.078 322 F CA -1.113 57.056 58.000 0.282 0.000 0.921 322 F CB 2.610 41.796 39.000 0.310 0.000 1.232 322 F HN -0.015 nan 8.300 nan 0.000 0.459 323 G N 0.974 110.056 108.800 0.470 0.000 2.702 323 G HA2 0.541 4.488 3.960 -0.022 0.000 0.295 323 G HA3 0.541 4.488 3.960 -0.022 0.000 0.295 323 G C -1.400 173.687 174.900 0.312 0.000 1.446 323 G CA -0.677 44.589 45.100 0.277 0.000 0.983 323 G HN 0.726 nan 8.290 nan 0.000 0.520 324 S N 1.167 117.020 115.700 0.256 0.000 2.600 324 S HA 0.861 5.318 4.470 -0.022 0.000 0.300 324 S C -1.411 173.380 174.600 0.319 0.000 1.087 324 S CA -0.994 57.371 58.200 0.274 0.000 0.965 324 S CB 2.493 65.847 63.200 0.256 0.000 1.089 324 S HN 0.936 nan 8.310 nan 0.000 0.496 325 Y N 0.148 120.550 120.300 0.170 0.000 2.519 325 Y HA 0.627 5.164 4.550 -0.023 0.000 0.336 325 Y C -1.933 174.112 175.900 0.241 0.000 1.089 325 Y CA -0.922 57.291 58.100 0.188 0.000 1.025 325 Y CB 1.652 40.221 38.460 0.183 0.000 1.318 325 Y HN 0.775 nan 8.280 nan 0.000 0.452 326 V N 4.190 123.913 119.914 -0.319 0.000 2.686 326 V HA 0.970 5.077 4.120 -0.022 0.000 0.306 326 V C -0.962 174.928 176.094 -0.339 0.000 1.065 326 V CA -0.312 61.923 62.300 -0.108 0.000 0.894 326 V CB 1.551 33.563 31.823 0.315 0.000 1.004 326 V HN 1.015 nan 8.190 nan 0.000 0.424 327 A N 4.716 127.359 122.820 -0.295 0.000 2.517 327 A HA 1.009 5.316 4.320 -0.022 0.000 0.297 327 A C -1.311 176.006 177.584 -0.445 0.000 1.050 327 A CA -0.501 51.213 52.037 -0.539 0.000 0.694 327 A CB 1.684 20.232 19.000 -0.753 0.000 1.277 327 A HN 1.454 nan 8.150 nan 0.000 0.400 328 F N -0.470 119.032 119.950 -0.746 0.000 2.668 328 F HA 0.839 5.353 4.527 -0.023 0.000 0.309 328 F C -1.316 174.111 175.800 -0.621 0.000 1.117 328 F CA -1.238 56.391 58.000 -0.619 0.000 0.951 328 F CB 1.387 40.086 39.000 -0.501 0.000 1.323 328 F HN 0.294 nan 8.300 nan 0.000 0.451 329 I N 2.686 123.041 120.570 -0.359 0.000 2.464 329 I HA 0.319 4.475 4.170 -0.022 0.000 0.277 329 I C -2.097 173.878 176.117 -0.238 0.000 1.040 329 I CA -1.893 59.156 61.300 -0.419 0.000 1.153 329 I CB 1.647 39.234 38.000 -0.689 0.000 1.274 329 I HN 0.392 nan 8.210 nan 0.000 0.469 330 P HA -0.243 nan 4.420 nan 0.000 0.216 330 P C 1.446 178.665 177.300 -0.136 0.000 1.157 330 P CA 1.350 64.395 63.100 -0.091 0.000 0.880 330 P CB 0.318 31.979 31.700 -0.065 0.000 0.791 331 E N -0.378 119.733 120.200 -0.148 0.000 2.160 331 E HA -0.220 4.117 4.350 -0.022 0.000 0.195 331 E C 1.050 177.558 176.600 -0.153 0.000 0.991 331 E CA 1.084 57.410 56.400 -0.123 0.000 0.810 331 E CB -0.057 29.593 29.700 -0.082 0.000 0.742 331 E HN 0.059 nan 8.360 nan 0.000 0.466 332 K N 0.237 120.498 120.400 -0.232 0.000 2.374 332 K HA 0.063 4.369 4.320 -0.022 0.000 0.196 332 K C -0.183 176.293 176.600 -0.208 0.000 1.023 332 K CA 0.134 56.287 56.287 -0.223 0.000 1.103 332 K CB 0.476 32.795 32.500 -0.302 0.000 0.848 332 K HN 0.177 nan 8.250 nan 0.000 0.528 333 E N 0.545 120.632 120.200 -0.188 0.000 2.539 333 E HA -0.235 4.101 4.350 -0.022 0.000 0.253 333 E C -0.803 175.692 176.600 -0.174 0.000 1.145 333 E CA 0.257 56.550 56.400 -0.178 0.000 0.738 333 E CB -1.125 28.465 29.700 -0.183 0.000 1.308 333 E HN 0.029 nan 8.360 nan 0.000 0.409 334 L N -0.212 120.904 121.223 -0.179 0.000 2.365 334 L HA 0.783 5.109 4.340 -0.022 0.000 0.273 334 L C 0.282 177.069 176.870 -0.138 0.000 1.000 334 L CA 0.233 54.987 54.840 -0.143 0.000 0.819 334 L CB 2.002 43.952 42.059 -0.181 0.000 1.284 334 L HN 0.064 nan 8.230 nan 0.000 0.418 335 G N 3.829 112.580 108.800 -0.082 0.000 2.660 335 G HA2 0.650 4.596 3.960 -0.022 0.000 0.290 335 G HA3 0.650 4.596 3.960 -0.022 0.000 0.290 335 G C -2.167 172.721 174.900 -0.021 0.000 1.432 335 G CA -0.415 44.640 45.100 -0.074 0.000 0.807 335 G HN 0.704 nan 8.290 nan 0.000 0.485 336 I N -0.348 120.216 120.570 -0.010 0.000 2.841 336 I HA 0.643 4.800 4.170 -0.022 0.000 0.298 336 I C -1.401 174.771 176.117 0.092 0.000 1.304 336 I CA -0.981 60.357 61.300 0.063 0.000 1.019 336 I CB 2.369 40.426 38.000 0.094 0.000 1.282 336 I HN 0.392 nan 8.210 nan 0.000 0.432 337 V N 7.051 127.056 119.914 0.150 0.000 2.638 337 V HA 0.525 4.631 4.120 -0.022 0.000 0.306 337 V C -0.565 175.651 176.094 0.203 0.000 1.052 337 V CA -0.425 61.980 62.300 0.175 0.000 0.885 337 V CB 1.884 33.820 31.823 0.189 0.000 0.999 337 V HN 0.626 nan 8.190 nan 0.000 0.424 338 M N 6.274 126.010 119.600 0.226 0.000 2.093 338 M HA 0.592 5.059 4.480 -0.022 0.000 0.297 338 M C -1.396 175.012 176.300 0.180 0.000 0.938 338 M CA -0.145 55.297 55.300 0.237 0.000 0.920 338 M CB 1.766 34.568 32.600 0.336 0.000 1.517 338 M HN 0.387 nan 8.290 nan 0.000 0.427 339 L N 3.009 124.235 121.223 0.004 0.000 2.349 339 L HA 0.955 5.281 4.340 -0.022 0.000 0.278 339 L C -0.404 176.347 176.870 -0.199 0.000 0.996 339 L CA -0.653 54.059 54.840 -0.213 0.000 0.825 339 L CB 1.686 43.266 42.059 -0.799 0.000 1.243 339 L HN 0.769 nan 8.230 nan 0.000 0.412 340 A N 2.151 125.144 122.820 0.289 0.000 2.454 340 A HA 0.631 4.938 4.320 -0.022 0.000 0.302 340 A C -0.428 177.559 177.584 0.672 0.000 1.079 340 A CA -0.756 51.577 52.037 0.494 0.000 0.731 340 A CB 1.310 20.557 19.000 0.411 0.000 1.299 340 A HN 0.744 nan 8.150 nan 0.000 0.413 341 N N 1.181 120.184 118.700 0.505 0.000 2.758 341 N HA 0.210 4.937 4.740 -0.022 0.000 0.293 341 N C -0.565 174.936 175.510 -0.015 0.000 1.273 341 N CA -0.144 52.885 53.050 -0.034 0.000 1.022 341 N CB 0.278 38.719 38.487 -0.076 0.000 1.334 341 N HN 0.604 nan 8.380 nan 0.000 0.519 342 K N 0.287 120.778 120.400 0.151 0.000 2.557 342 K HA 0.188 4.494 4.320 -0.022 0.000 0.257 342 K C -1.771 175.022 176.600 0.322 0.000 0.933 342 K CA -0.633 55.771 56.287 0.194 0.000 0.820 342 K CB 1.218 33.830 32.500 0.188 0.000 1.330 342 K HN 0.013 nan 8.250 nan 0.000 0.432 343 N N 3.950 122.795 118.700 0.240 0.000 2.555 343 N HA 0.128 4.854 4.740 -0.022 0.000 0.244 343 N C -1.363 174.266 175.510 0.198 0.000 1.114 343 N CA -0.147 53.023 53.050 0.201 0.000 0.963 343 N CB -0.070 38.504 38.487 0.144 0.000 1.276 343 N HN 0.430 nan 8.380 nan 0.000 0.510 344 Y N 1.443 121.791 120.300 0.080 0.000 2.488 344 Y HA 0.745 5.281 4.550 -0.023 0.000 0.325 344 Y C -2.462 173.460 175.900 0.037 0.000 1.204 344 Y CA -3.473 54.658 58.100 0.051 0.000 1.229 344 Y CB -0.616 37.871 38.460 0.044 0.000 1.274 344 Y HN 0.280 nan 8.280 nan 0.000 0.493 345 P HA -0.049 nan 4.420 nan 0.000 0.259 345 P C 0.204 177.394 177.300 -0.184 0.000 1.163 345 P CA 0.533 63.600 63.100 -0.056 0.000 0.760 345 P CB 0.625 32.339 31.700 0.024 0.000 0.762 346 N N 5.019 123.608 118.700 -0.185 0.000 2.094 346 N HA -0.146 4.580 4.740 -0.022 0.000 0.191 346 N C -0.847 174.550 175.510 -0.188 0.000 1.023 346 N CA 1.837 54.756 53.050 -0.219 0.000 0.857 346 N CB -1.746 36.646 38.487 -0.159 0.000 1.013 346 N HN 0.444 nan 8.380 nan 0.000 0.426 347 P HA -0.095 nan 4.420 nan 0.000 0.216 347 P C 1.115 178.387 177.300 -0.048 0.000 1.153 347 P CA 1.729 64.782 63.100 -0.078 0.000 0.858 347 P CB -0.090 31.580 31.700 -0.049 0.000 0.789 348 A N -0.317 122.504 122.820 0.002 0.000 1.972 348 A HA -0.222 4.085 4.320 -0.022 0.000 0.219 348 A C 2.192 179.849 177.584 0.121 0.000 1.169 348 A CA 1.449 53.544 52.037 0.096 0.000 0.635 348 A CB -0.938 18.194 19.000 0.220 0.000 0.810 348 A HN 0.102 nan 8.150 nan 0.000 0.446 349 R N -0.663 119.839 120.500 0.004 0.000 2.061 349 R HA -0.076 4.250 4.340 -0.022 0.000 0.230 349 R C 2.050 178.255 176.300 -0.158 0.000 1.140 349 R CA 1.542 57.609 56.100 -0.055 0.000 0.940 349 R CB -0.835 29.263 30.300 -0.336 0.000 0.839 349 R HN 0.350 nan 8.270 nan 0.000 0.429 350 V N 1.966 121.670 119.914 -0.349 0.000 2.332 350 V HA -0.281 3.826 4.120 -0.022 0.000 0.248 350 V C 2.172 178.349 176.094 0.139 0.000 1.055 350 V CA 2.026 64.227 62.300 -0.164 0.000 1.038 350 V CB -0.598 31.155 31.823 -0.117 0.000 0.651 350 V HN 0.373 nan 8.190 nan 0.000 0.450 351 D N 0.352 120.799 120.400 0.079 0.000 2.092 351 D HA -0.194 4.433 4.640 -0.022 0.000 0.193 351 D C 2.196 178.639 176.300 0.238 0.000 0.994 351 D CA 1.964 56.047 54.000 0.138 0.000 0.828 351 D CB 0.004 40.848 40.800 0.074 0.000 0.963 351 D HN 0.399 nan 8.370 nan 0.000 0.450 352 A N 0.864 123.798 122.820 0.190 0.000 1.902 352 A HA -0.011 4.296 4.320 -0.022 0.000 0.217 352 A C 2.423 180.160 177.584 0.256 0.000 1.181 352 A CA 2.495 54.644 52.037 0.186 0.000 0.623 352 A CB -0.859 18.222 19.000 0.135 0.000 0.818 352 A HN 0.329 nan 8.150 nan 0.000 0.443 353 A N -1.823 121.213 122.820 0.359 0.000 1.933 353 A HA -0.171 4.136 4.320 -0.022 0.000 0.218 353 A C 1.989 179.903 177.584 0.550 0.000 1.175 353 A CA 1.527 53.854 52.037 0.483 0.000 0.628 353 A CB -0.831 18.641 19.000 0.787 0.000 0.814 353 A HN 0.833 nan 8.150 nan 0.000 0.444 354 W N 0.541 122.092 121.300 0.417 0.000 2.418 354 W HA -0.124 4.522 4.660 -0.023 0.000 0.292 354 W C 2.286 178.949 176.519 0.240 0.000 1.213 354 W CA 1.674 59.233 57.345 0.356 0.000 1.283 354 W CB 0.038 29.558 29.460 0.099 0.000 1.119 354 W HN 0.321 nan 8.180 nan 0.000 0.542 355 Q N 0.288 120.275 119.800 0.312 0.000 2.084 355 Q HA -0.200 4.127 4.340 -0.022 0.000 0.202 355 Q C 2.210 178.182 176.000 -0.046 0.000 0.978 355 Q CA 2.066 57.933 55.803 0.106 0.000 0.844 355 Q CB -0.787 28.050 28.738 0.165 0.000 0.898 355 Q HN 0.463 nan 8.270 nan 0.000 0.426 356 I N 0.412 120.997 120.570 0.025 0.000 2.163 356 I HA -0.277 3.879 4.170 -0.022 0.000 0.240 356 I C 2.330 178.419 176.117 -0.046 0.000 1.081 356 I CA 0.979 62.271 61.300 -0.013 0.000 1.353 356 I CB -0.294 37.718 38.000 0.021 0.000 1.054 356 I HN 0.122 nan 8.210 nan 0.000 0.407 357 L N 0.274 121.490 121.223 -0.012 0.000 2.093 357 L HA -0.193 4.134 4.340 -0.022 0.000 0.208 357 L C 2.351 179.149 176.870 -0.119 0.000 1.085 357 L CA 1.329 56.150 54.840 -0.032 0.000 0.755 357 L CB -0.837 41.246 42.059 0.040 0.000 0.904 357 L HN 0.341 nan 8.230 nan 0.000 0.435 358 N N 0.925 119.406 118.700 -0.365 0.000 2.104 358 N HA -0.189 4.537 4.740 -0.022 0.000 0.190 358 N C 1.719 177.102 175.510 -0.211 0.000 1.024 358 N CA 1.704 54.480 53.050 -0.456 0.000 0.853 358 N CB -0.072 37.609 38.487 -1.343 0.000 1.008 358 N HN 0.265 nan 8.380 nan 0.000 0.424 359 A N -0.204 122.500 122.820 -0.193 0.000 2.172 359 A HA 0.055 4.361 4.320 -0.022 0.000 0.216 359 A C 1.805 179.364 177.584 -0.041 0.000 1.154 359 A CA 0.616 52.598 52.037 -0.092 0.000 0.701 359 A CB -0.425 18.528 19.000 -0.079 0.000 0.789 359 A HN 0.393 nan 8.150 nan 0.000 0.465 360 L N -1.366 119.842 121.223 -0.024 0.000 2.628 360 L HA 0.377 4.703 4.340 -0.022 0.000 0.229 360 L C 0.978 177.910 176.870 0.103 0.000 1.137 360 L CA 0.463 55.336 54.840 0.055 0.000 0.909 360 L CB -0.649 41.462 42.059 0.086 0.000 1.137 360 L HN 0.691 nan 8.230 nan 0.000 0.470 361 Q N 0.000 119.837 119.800 0.061 0.000 2.315 361 Q HA 0.000 4.327 4.340 -0.022 0.000 0.214 361 Q CA 0.000 55.858 55.803 0.091 0.000 1.022 361 Q CB 0.000 28.777 28.738 0.065 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481