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 1iel_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 XXGSDNXIAL 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 0.000 177.464 177.584 -0.200 0.000 1.274 4 A CA 0.000 51.964 52.037 -0.121 0.000 0.836 4 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 5 P HA 0.035 nan 4.420 nan 0.000 0.261 5 P C 1.060 178.251 177.300 -0.181 0.000 1.173 5 P CA 0.238 63.180 63.100 -0.262 0.000 0.760 5 P CB 0.638 32.093 31.700 -0.409 0.000 0.783 6 Q N 2.434 122.174 119.800 -0.099 0.000 2.181 6 Q HA -0.292 4.036 4.340 -0.020 0.000 0.205 6 Q C 1.911 177.875 176.000 -0.061 0.000 0.980 6 Q CA 1.507 57.281 55.803 -0.048 0.000 0.862 6 Q CB -0.040 28.681 28.738 -0.028 0.000 0.905 6 Q HN 0.542 nan 8.270 nan 0.000 0.429 7 Q N 0.078 119.812 119.800 -0.109 0.000 2.084 7 Q HA -0.189 4.139 4.340 -0.020 0.000 0.202 7 Q C 2.004 177.923 176.000 -0.135 0.000 0.978 7 Q CA 1.638 57.374 55.803 -0.111 0.000 0.844 7 Q CB -0.082 28.574 28.738 -0.138 0.000 0.898 7 Q HN 0.540 nan 8.270 nan 0.000 0.426 8 I N 0.599 121.039 120.570 -0.218 0.000 2.163 8 I HA -0.271 3.887 4.170 -0.020 0.000 0.240 8 I C 2.293 178.355 176.117 -0.092 0.000 1.081 8 I CA 1.364 62.541 61.300 -0.205 0.000 1.353 8 I CB -0.608 37.197 38.000 -0.326 0.000 1.054 8 I HN 0.354 nan 8.210 nan 0.000 0.407 9 N N 1.311 120.031 118.700 0.034 0.000 2.021 9 N HA -0.261 4.467 4.740 -0.020 0.000 0.198 9 N C 1.517 177.115 175.510 0.148 0.000 1.041 9 N CA 2.220 55.396 53.050 0.211 0.000 0.862 9 N CB -0.038 38.594 38.487 0.243 0.000 1.048 9 N HN 0.189 nan 8.380 nan 0.000 0.427 10 D N -0.054 120.391 120.400 0.075 0.000 2.092 10 D HA -0.163 4.465 4.640 -0.020 0.000 0.193 10 D C 1.936 178.251 176.300 0.025 0.000 0.994 10 D CA 0.914 54.952 54.000 0.064 0.000 0.828 10 D CB -0.509 40.306 40.800 0.025 0.000 0.963 10 D HN 0.371 nan 8.370 nan 0.000 0.450 11 I N 0.518 121.069 120.570 -0.032 0.000 2.226 11 I HA -0.208 3.950 4.170 -0.020 0.000 0.245 11 I C 2.188 178.254 176.117 -0.085 0.000 1.100 11 I CA 0.865 62.139 61.300 -0.043 0.000 1.374 11 I CB -0.176 37.793 38.000 -0.052 0.000 1.057 11 I HN -0.182 nan 8.210 nan 0.000 0.413 12 V N 0.540 120.332 119.914 -0.204 0.000 2.233 12 V HA -0.375 3.733 4.120 -0.020 0.000 0.247 12 V C 2.422 178.373 176.094 -0.239 0.000 1.050 12 V CA 2.601 64.684 62.300 -0.361 0.000 1.010 12 V CB -1.113 30.122 31.823 -0.979 0.000 0.637 12 V HN 0.502 nan 8.190 nan 0.000 0.444 13 H N -0.305 118.742 119.070 -0.038 0.000 2.353 13 H HA -0.105 4.439 4.556 -0.020 0.000 0.300 13 H C 2.509 177.859 175.328 0.037 0.000 1.090 13 H CA 1.721 57.834 56.048 0.108 0.000 1.327 13 H CB -0.096 29.758 29.762 0.154 0.000 1.383 13 H HN 0.273 nan 8.280 nan 0.000 0.508 14 R N -0.520 120.049 120.500 0.115 0.000 2.189 14 R HA -0.058 4.270 4.340 -0.020 0.000 0.223 14 R C 1.693 178.003 176.300 0.016 0.000 1.092 14 R CA 1.604 57.741 56.100 0.061 0.000 0.989 14 R CB 0.110 30.439 30.300 0.047 0.000 0.876 14 R HN 0.306 nan 8.270 nan 0.000 0.457 15 T N 0.536 115.081 114.554 -0.015 0.000 2.953 15 T HA 0.078 4.416 4.350 -0.020 0.000 0.247 15 T C 1.707 176.350 174.700 -0.095 0.000 1.029 15 T CA 0.426 62.508 62.100 -0.030 0.000 1.144 15 T CB 0.157 69.016 68.868 -0.015 0.000 0.870 15 T HN -0.009 nan 8.240 nan 0.000 0.446 16 I N 2.028 122.490 120.570 -0.180 0.000 2.315 16 I HA -0.077 4.082 4.170 -0.020 0.000 0.248 16 I C 2.553 178.408 176.117 -0.436 0.000 1.117 16 I CA 1.291 62.358 61.300 -0.389 0.000 1.404 16 I CB -1.897 35.668 38.000 -0.726 0.000 1.071 16 I HN 0.230 nan 8.210 nan 0.000 0.419 17 T N 2.125 116.522 114.554 -0.262 0.000 2.652 17 T HA -0.088 4.251 4.350 -0.020 0.000 0.267 17 T C -0.143 174.473 174.700 -0.141 0.000 1.039 17 T CA 1.756 63.751 62.100 -0.175 0.000 1.153 17 T CB -1.157 67.724 68.868 0.023 0.000 0.863 17 T HN 0.214 nan 8.240 nan 0.000 0.428 18 P HA -0.016 nan 4.420 nan 0.000 0.216 18 P C 1.613 178.850 177.300 -0.104 0.000 1.153 18 P CA 0.527 63.585 63.100 -0.070 0.000 0.848 18 P CB -0.136 31.541 31.700 -0.039 0.000 0.787 19 L N -0.523 120.613 121.223 -0.144 0.000 1.989 19 L HA -0.166 4.162 4.340 -0.020 0.000 0.211 19 L C 2.199 178.924 176.870 -0.243 0.000 1.071 19 L CA 1.861 56.594 54.840 -0.179 0.000 0.749 19 L CB -1.222 40.717 42.059 -0.201 0.000 0.890 19 L HN -0.122 nan 8.230 nan 0.000 0.431 20 I N -0.592 119.803 120.570 -0.292 0.000 2.264 20 I HA -0.309 3.849 4.170 -0.020 0.000 0.248 20 I C 2.543 178.562 176.117 -0.163 0.000 1.111 20 I CA 1.753 62.892 61.300 -0.269 0.000 1.382 20 I CB -0.302 37.510 38.000 -0.313 0.000 1.060 20 I HN 0.489 nan 8.210 nan 0.000 0.418 21 E N 0.647 120.772 120.200 -0.126 0.000 2.046 21 E HA -0.264 4.075 4.350 -0.020 0.000 0.190 21 E C 2.396 178.958 176.600 -0.063 0.000 0.982 21 E CA 1.521 57.878 56.400 -0.072 0.000 0.800 21 E CB -0.023 29.648 29.700 -0.048 0.000 0.756 21 E HN 0.514 nan 8.360 nan 0.000 0.449 22 Q N 0.428 120.186 119.800 -0.070 0.000 2.119 22 Q HA -0.133 4.195 4.340 -0.020 0.000 0.201 22 Q C 1.893 177.864 176.000 -0.049 0.000 0.972 22 Q CA 1.563 57.338 55.803 -0.048 0.000 0.847 22 Q CB -0.477 28.238 28.738 -0.039 0.000 0.903 22 Q HN 0.252 nan 8.270 nan 0.000 0.433 23 Q N -1.460 118.285 119.800 -0.093 0.000 2.360 23 Q HA 0.186 4.514 4.340 -0.020 0.000 0.202 23 Q C 0.762 176.721 176.000 -0.068 0.000 0.915 23 Q CA 1.050 56.802 55.803 -0.085 0.000 0.943 23 Q CB 0.344 28.954 28.738 -0.214 0.000 1.064 23 Q HN 0.874 nan 8.270 nan 0.000 0.511 24 K N 0.961 121.318 120.400 -0.071 0.000 3.257 24 K HA -0.189 4.119 4.320 -0.020 0.000 0.270 24 K C -0.049 176.524 176.600 -0.046 0.000 0.984 24 K CA 0.934 57.192 56.287 -0.047 0.000 0.739 24 K CB -2.909 29.577 32.500 -0.024 0.000 1.351 24 K HN 0.374 nan 8.250 nan 0.000 0.463 25 I N 0.136 120.658 120.570 -0.080 0.000 2.352 25 I HA 0.165 4.323 4.170 -0.020 0.000 0.290 25 I C -0.845 175.278 176.117 0.010 0.000 1.036 25 I CA -2.360 58.911 61.300 -0.049 0.000 1.336 25 I CB 1.774 39.689 38.000 -0.141 0.000 1.407 25 I HN 0.194 nan 8.210 nan 0.000 0.497 26 P HA -0.035 nan 4.420 nan 0.000 0.216 26 P C 0.365 177.769 177.300 0.173 0.000 1.153 26 P CA 0.562 63.686 63.100 0.039 0.000 0.848 26 P CB 0.263 31.892 31.700 -0.117 0.000 0.787 27 G N -1.668 107.273 108.800 0.235 0.000 2.718 27 G HA2 0.679 4.627 3.960 -0.020 0.000 0.295 27 G HA3 0.679 4.627 3.960 -0.020 0.000 0.295 27 G C -1.952 173.209 174.900 0.435 0.000 1.421 27 G CA -0.403 44.897 45.100 0.332 0.000 0.902 27 G HN 0.084 nan 8.290 nan 0.000 0.501 28 M N 0.780 120.683 119.600 0.506 0.000 2.471 28 M HA 0.709 5.177 4.480 -0.020 0.000 0.284 28 M C -1.726 174.920 176.300 0.575 0.000 1.203 28 M CA -0.632 54.953 55.300 0.474 0.000 0.915 28 M CB 2.194 34.955 32.600 0.268 0.000 1.734 28 M HN 1.200 nan 8.290 nan 0.000 0.485 29 A N 3.060 126.080 122.820 0.333 0.000 2.393 29 A HA 0.863 5.171 4.320 -0.020 0.000 0.306 29 A C -1.765 176.016 177.584 0.328 0.000 1.050 29 A CA -0.610 51.631 52.037 0.341 0.000 0.724 29 A CB 1.817 20.958 19.000 0.235 0.000 1.248 29 A HN 0.630 nan 8.150 nan 0.000 0.424 30 V N 0.761 120.963 119.914 0.481 0.000 2.735 30 V HA 0.845 4.953 4.120 -0.020 0.000 0.310 30 V C 0.091 176.469 176.094 0.473 0.000 1.061 30 V CA -0.198 62.370 62.300 0.447 0.000 0.913 30 V CB 1.921 34.048 31.823 0.507 0.000 1.005 30 V HN 1.462 nan 8.190 nan 0.000 0.428 31 A N 3.487 126.519 122.820 0.353 0.000 2.374 31 A HA 0.884 5.192 4.320 -0.020 0.000 0.305 31 A C -1.272 176.431 177.584 0.198 0.000 1.053 31 A CA -0.540 51.650 52.037 0.256 0.000 0.726 31 A CB 1.874 21.007 19.000 0.222 0.000 1.229 31 A HN 0.656 nan 8.150 nan 0.000 0.431 32 V N 3.947 123.982 119.914 0.203 0.000 2.448 32 V HA 0.352 4.460 4.120 -0.020 0.000 0.295 32 V C -0.615 175.572 176.094 0.155 0.000 1.025 32 V CA -0.573 61.842 62.300 0.191 0.000 0.859 32 V CB 1.537 33.505 31.823 0.241 0.000 0.988 32 V HN 0.731 nan 8.190 nan 0.000 0.431 33 I N 5.288 125.910 120.570 0.086 0.000 2.304 33 I HA 0.331 4.489 4.170 -0.020 0.000 0.291 33 I C -0.638 175.560 176.117 0.135 0.000 1.018 33 I CA -0.394 60.928 61.300 0.037 0.000 1.260 33 I CB 0.616 38.577 38.000 -0.065 0.000 1.390 33 I HN 0.670 nan 8.210 nan 0.000 0.475 34 Y N 6.055 126.403 120.300 0.080 0.000 2.326 34 Y HA 0.283 4.821 4.550 -0.020 0.000 0.329 34 Y C 0.515 176.457 175.900 0.071 0.000 0.973 34 Y CA -0.473 57.687 58.100 0.100 0.000 1.162 34 Y CB 0.996 39.573 38.460 0.196 0.000 1.147 34 Y HN 0.679 nan 8.280 nan 0.000 0.456 35 Q N 4.475 124.040 119.800 -0.392 0.000 2.475 35 Q HA -0.272 4.056 4.340 -0.020 0.000 0.280 35 Q C 1.072 176.997 176.000 -0.125 0.000 1.234 35 Q CA 1.196 56.824 55.803 -0.292 0.000 0.873 35 Q CB -1.624 26.946 28.738 -0.280 0.000 1.256 35 Q HN 1.393 nan 8.270 nan 0.000 0.475 36 G N -2.609 106.121 108.800 -0.117 0.000 2.205 36 G HA2 -0.355 3.593 3.960 -0.020 0.000 0.261 36 G HA3 -0.355 3.593 3.960 -0.020 0.000 0.261 36 G C 0.136 174.976 174.900 -0.100 0.000 0.980 36 G CA 0.785 45.821 45.100 -0.108 0.000 0.632 36 G HN 0.790 nan 8.290 nan 0.000 0.533 37 K N 1.325 121.678 120.400 -0.078 0.000 2.138 37 K HA 0.874 5.183 4.320 -0.020 0.000 0.263 37 K C -2.598 173.774 176.600 -0.380 0.000 0.965 37 K CA -1.358 54.800 56.287 -0.214 0.000 0.868 37 K CB 1.843 34.211 32.500 -0.220 0.000 1.083 37 K HN 0.285 nan 8.250 nan 0.000 0.443 38 P HA 0.500 nan 4.420 nan 0.000 0.290 38 P C -1.449 175.223 177.300 -1.047 0.000 1.275 38 P CA -0.477 62.252 63.100 -0.619 0.000 0.841 38 P CB 0.666 32.069 31.700 -0.495 0.000 1.042 39 Y N 0.750 120.742 120.300 -0.513 0.000 2.373 39 Y HA 0.421 4.959 4.550 -0.020 0.000 0.336 39 Y C -0.038 175.470 175.900 -0.654 0.000 0.979 39 Y CA -0.467 57.342 58.100 -0.485 0.000 1.080 39 Y CB 1.716 40.093 38.460 -0.139 0.000 1.190 39 Y HN 0.283 nan 8.280 nan 0.000 0.446 40 Y N 2.460 122.575 120.300 -0.307 0.000 2.457 40 Y HA 0.721 5.259 4.550 -0.019 0.000 0.333 40 Y C -0.839 174.548 175.900 -0.855 0.000 1.119 40 Y CA -1.174 56.725 58.100 -0.335 0.000 1.143 40 Y CB 1.442 39.799 38.460 -0.172 0.000 1.230 40 Y HN 0.387 nan 8.280 nan 0.000 0.469 41 F N -0.110 119.893 119.950 0.088 0.000 2.591 41 F HA 0.632 5.147 4.527 -0.020 0.000 0.309 41 F C -0.382 175.195 175.800 -0.373 0.000 1.098 41 F CA -0.914 56.925 58.000 -0.268 0.000 0.937 41 F CB 2.537 41.306 39.000 -0.386 0.000 1.250 41 F HN 0.415 nan 8.300 nan 0.000 0.447 42 T N -1.554 112.698 114.554 -0.503 0.000 2.900 42 T HA 0.668 5.006 4.350 -0.020 0.000 0.303 42 T C -1.712 172.730 174.700 -0.431 0.000 1.142 42 T CA -0.747 61.209 62.100 -0.240 0.000 1.007 42 T CB 1.870 70.733 68.868 -0.008 0.000 1.156 42 T HN 0.623 nan 8.240 nan 0.000 0.490 43 W N 0.189 121.577 121.300 0.147 0.000 3.107 43 W HA 0.519 5.167 4.660 -0.021 0.000 0.331 43 W C 0.869 177.419 176.519 0.051 0.000 1.204 43 W CA -0.184 57.219 57.345 0.098 0.000 1.184 43 W CB 1.559 31.085 29.460 0.110 0.000 1.421 43 W HN 1.385 nan 8.180 nan 0.000 0.544 44 G N 1.115 110.038 108.800 0.206 0.000 2.578 44 G HA2 -0.315 3.633 3.960 -0.020 0.000 0.275 44 G HA3 -0.315 3.633 3.960 -0.020 0.000 0.275 44 G C -1.514 173.234 174.900 -0.253 0.000 1.271 44 G CA 0.066 45.190 45.100 0.040 0.000 0.941 44 G HN 0.492 nan 8.290 nan 0.000 0.564 45 Y N 0.085 120.469 120.300 0.140 0.000 2.377 45 Y HA 0.602 5.142 4.550 -0.017 0.000 0.339 45 Y C 1.322 177.317 175.900 0.158 0.000 1.011 45 Y CA 0.053 58.225 58.100 0.120 0.000 1.093 45 Y CB 1.996 40.488 38.460 0.053 0.000 1.201 45 Y HN 0.785 nan 8.280 nan 0.000 0.455 46 A N 0.852 123.834 122.820 0.270 0.000 2.030 46 A HA 0.034 4.343 4.320 -0.020 0.000 0.215 46 A C 0.077 177.879 177.584 0.364 0.000 1.164 46 A CA 1.089 53.261 52.037 0.225 0.000 0.697 46 A CB 0.135 19.205 19.000 0.116 0.000 0.827 46 A HN 0.642 nan 8.150 nan 0.000 0.457 47 D N -1.008 119.630 120.400 0.398 0.000 2.478 47 D HA 0.369 4.997 4.640 -0.020 0.000 0.240 47 D C 0.554 177.020 176.300 0.277 0.000 1.364 47 D CA -0.439 53.818 54.000 0.428 0.000 0.987 47 D CB 0.629 41.663 40.800 0.390 0.000 1.328 47 D HN 0.114 nan 8.370 nan 0.000 0.584 48 I N 2.142 122.804 120.570 0.154 0.000 2.179 48 I HA -0.204 3.954 4.170 -0.020 0.000 0.242 48 I C 2.471 178.506 176.117 -0.137 0.000 1.088 48 I CA 1.227 62.438 61.300 -0.149 0.000 1.357 48 I CB -0.098 37.697 38.000 -0.342 0.000 1.051 48 I HN 0.443 nan 8.210 nan 0.000 0.409 49 A N 0.878 123.668 122.820 -0.050 0.000 1.883 49 A HA -0.212 4.096 4.320 -0.020 0.000 0.217 49 A C 2.144 179.708 177.584 -0.032 0.000 1.186 49 A CA 1.690 53.688 52.037 -0.065 0.000 0.624 49 A CB -0.417 18.534 19.000 -0.082 0.000 0.822 49 A HN 0.368 nan 8.150 nan 0.000 0.444 50 K N -0.773 119.645 120.400 0.031 0.000 2.437 50 K HA 0.143 4.451 4.320 -0.020 0.000 0.198 50 K C -0.399 176.259 176.600 0.097 0.000 1.024 50 K CA 0.077 56.402 56.287 0.064 0.000 1.148 50 K CB 0.146 32.708 32.500 0.103 0.000 0.860 50 K HN 0.441 nan 8.250 nan 0.000 0.515 51 K N 1.355 121.801 120.400 0.077 0.000 3.012 51 K HA -0.185 4.123 4.320 -0.020 0.000 0.259 51 K C -0.692 176.148 176.600 0.400 0.000 0.989 51 K CA 0.588 56.986 56.287 0.184 0.000 0.728 51 K CB -0.947 31.624 32.500 0.118 0.000 1.260 51 K HN 0.187 nan 8.250 nan 0.000 0.480 52 Q N 0.501 120.515 119.800 0.357 0.000 2.294 52 Q HA 0.214 4.543 4.340 -0.020 0.000 0.257 52 Q C -2.069 174.063 176.000 0.220 0.000 0.955 52 Q CA -1.886 54.065 55.803 0.247 0.000 0.936 52 Q CB 0.951 29.807 28.738 0.197 0.000 1.188 52 Q HN 0.151 nan 8.270 nan 0.000 0.420 53 P HA 0.122 nan 4.420 nan 0.000 0.276 53 P C -0.261 177.027 177.300 -0.019 0.000 1.252 53 P CA -0.406 62.598 63.100 -0.160 0.000 0.802 53 P CB 0.992 32.589 31.700 -0.172 0.000 1.035 54 V N 1.920 121.835 119.914 0.003 0.000 2.614 54 V HA 0.298 4.406 4.120 -0.020 0.000 0.291 54 V C 1.192 177.336 176.094 0.083 0.000 1.049 54 V CA 0.547 62.918 62.300 0.119 0.000 1.038 54 V CB 0.537 32.527 31.823 0.278 0.000 0.980 54 V HN 0.892 nan 8.190 nan 0.000 0.481 55 T N 1.391 115.999 114.554 0.090 0.000 2.742 55 T HA 0.364 4.702 4.350 -0.020 0.000 0.282 55 T C 0.364 175.089 174.700 0.041 0.000 1.025 55 T CA -0.726 61.393 62.100 0.031 0.000 1.020 55 T CB 1.669 70.534 68.868 -0.005 0.000 1.317 55 T HN 0.418 nan 8.240 nan 0.000 0.538 56 Q N -0.382 119.383 119.800 -0.058 0.000 2.515 56 Q HA 0.040 4.369 4.340 -0.020 0.000 0.212 56 Q C 1.167 177.095 176.000 -0.120 0.000 0.970 56 Q CA 0.803 56.517 55.803 -0.148 0.000 0.941 56 Q CB -0.059 28.459 28.738 -0.367 0.000 0.998 56 Q HN 0.521 nan 8.270 nan 0.000 0.518 57 Q N -0.836 118.923 119.800 -0.069 0.000 2.247 57 Q HA 0.104 4.433 4.340 -0.020 0.000 0.211 57 Q C -0.157 175.854 176.000 0.018 0.000 0.861 57 Q CA 0.240 55.998 55.803 -0.076 0.000 0.949 57 Q CB 1.009 29.682 28.738 -0.109 0.000 1.115 57 Q HN 0.055 nan 8.270 nan 0.000 0.507 58 T N 1.167 115.766 114.554 0.074 0.000 2.888 58 T HA 0.216 4.554 4.350 -0.020 0.000 0.301 58 T C -0.035 174.732 174.700 0.112 0.000 1.001 58 T CA 0.070 62.205 62.100 0.059 0.000 1.147 58 T CB 0.293 69.174 68.868 0.022 0.000 0.931 58 T HN 0.134 nan 8.240 nan 0.000 0.541 59 L N 3.821 125.072 121.223 0.047 0.000 2.292 59 L HA 0.539 4.868 4.340 -0.020 0.000 0.284 59 L C -0.562 176.331 176.870 0.038 0.000 1.065 59 L CA -0.553 54.342 54.840 0.092 0.000 0.806 59 L CB 0.577 42.632 42.059 -0.006 0.000 1.175 59 L HN 0.538 nan 8.230 nan 0.000 0.431 60 F N 0.518 120.517 119.950 0.082 0.000 2.538 60 F HA 0.367 4.883 4.527 -0.018 0.000 0.325 60 F C 0.372 175.961 175.800 -0.352 0.000 1.066 60 F CA -0.877 57.127 58.000 0.006 0.000 0.946 60 F CB 1.450 40.594 39.000 0.241 0.000 1.199 60 F HN 0.364 nan 8.300 nan 0.000 0.473 61 E N 2.111 121.788 120.200 -0.872 0.000 2.257 61 E HA 0.173 4.511 4.350 -0.020 0.000 0.278 61 E C 0.546 177.076 176.600 -0.117 0.000 1.049 61 E CA -0.023 56.050 56.400 -0.545 0.000 0.876 61 E CB 0.723 29.961 29.700 -0.769 0.000 1.035 61 E HN 0.598 nan 8.360 nan 0.000 0.419 62 L N 3.095 124.332 121.223 0.023 0.000 2.395 62 L HA 0.035 4.364 4.340 -0.020 0.000 0.218 62 L C 1.438 178.412 176.870 0.173 0.000 1.130 62 L CA 0.568 55.488 54.840 0.133 0.000 0.826 62 L CB -0.823 41.325 42.059 0.149 0.000 0.941 62 L HN 0.892 nan 8.230 nan 0.000 0.451 63 G N 0.205 109.109 108.800 0.174 0.000 2.574 63 G HA2 -0.380 3.568 3.960 -0.020 0.000 0.286 63 G HA3 -0.380 3.568 3.960 -0.020 0.000 0.286 63 G C 0.806 175.860 174.900 0.256 0.000 1.212 63 G CA 0.293 45.529 45.100 0.227 0.000 0.979 63 G HN 0.187 nan 8.290 nan 0.000 0.557 64 S N -0.219 115.630 115.700 0.249 0.000 2.469 64 S HA 0.008 4.467 4.470 -0.020 0.000 0.238 64 S C 2.385 177.111 174.600 0.211 0.000 0.998 64 S CA 1.352 59.714 58.200 0.270 0.000 0.957 64 S CB -0.121 63.271 63.200 0.320 0.000 0.764 64 S HN 0.799 nan 8.310 nan 0.000 0.514 65 V N 1.812 121.833 119.914 0.179 0.000 2.828 65 V HA -0.151 3.957 4.120 -0.020 0.000 0.260 65 V C 2.124 178.306 176.094 0.147 0.000 1.101 65 V CA 1.465 63.838 62.300 0.123 0.000 1.123 65 V CB -0.850 31.068 31.823 0.159 0.000 0.704 65 V HN 0.461 nan 8.190 nan 0.000 0.493 66 S N -0.300 115.531 115.700 0.219 0.000 2.419 66 S HA -0.209 4.250 4.470 -0.020 0.000 0.233 66 S C 1.915 176.667 174.600 0.254 0.000 1.016 66 S CA 1.189 59.565 58.200 0.294 0.000 0.974 66 S CB -0.251 63.069 63.200 0.199 0.000 0.786 66 S HN 0.640 nan 8.310 nan 0.000 0.492 67 K N 0.998 121.496 120.400 0.163 0.000 2.211 67 K HA -0.115 4.193 4.320 -0.020 0.000 0.204 67 K C 2.447 179.068 176.600 0.034 0.000 1.047 67 K CA 1.610 57.974 56.287 0.127 0.000 0.935 67 K CB -0.502 32.088 32.500 0.150 0.000 0.728 67 K HN 0.626 nan 8.250 nan 0.000 0.452 68 T N -1.113 113.356 114.554 -0.142 0.000 2.821 68 T HA -0.120 4.218 4.350 -0.020 0.000 0.267 68 T C 1.775 176.466 174.700 -0.015 0.000 1.046 68 T CA 0.889 62.739 62.100 -0.417 0.000 1.139 68 T CB -0.455 67.783 68.868 -1.051 0.000 0.871 68 T HN 0.061 nan 8.240 nan 0.000 0.454 69 F N 2.088 122.088 119.950 0.083 0.000 2.146 69 F HA -0.005 4.510 4.527 -0.019 0.000 0.298 69 F C 3.041 178.894 175.800 0.087 0.000 1.096 69 F CA 1.414 59.415 58.000 0.000 0.000 1.275 69 F CB -0.977 37.905 39.000 -0.196 0.000 1.008 69 F HN 0.141 nan 8.300 nan 0.000 0.480 70 T N -0.602 114.144 114.554 0.320 0.000 2.746 70 T HA -0.133 4.205 4.350 -0.020 0.000 0.267 70 T C 2.347 177.238 174.700 0.319 0.000 1.039 70 T CA 1.394 63.701 62.100 0.344 0.000 1.142 70 T CB -1.011 68.059 68.868 0.336 0.000 0.866 70 T HN 0.446 nan 8.240 nan 0.000 0.444 71 G N 0.990 109.935 108.800 0.241 0.000 2.418 71 G HA2 -0.172 3.776 3.960 -0.020 0.000 0.217 71 G HA3 -0.172 3.776 3.960 -0.020 0.000 0.217 71 G C 1.693 176.749 174.900 0.260 0.000 1.158 71 G CA 0.852 46.085 45.100 0.222 0.000 0.771 71 G HN 0.438 nan 8.290 nan 0.000 0.545 72 V N 0.589 120.667 119.914 0.274 0.000 2.427 72 V HA -0.097 4.012 4.120 -0.020 0.000 0.248 72 V C 2.651 178.869 176.094 0.206 0.000 1.051 72 V CA 1.511 63.985 62.300 0.289 0.000 1.048 72 V CB -0.299 31.800 31.823 0.461 0.000 0.666 72 V HN 0.349 nan 8.190 nan 0.000 0.456 73 L N 1.283 122.600 121.223 0.157 0.000 2.093 73 L HA 0.031 4.359 4.340 -0.020 0.000 0.208 73 L C 2.305 179.194 176.870 0.031 0.000 1.085 73 L CA 2.330 57.181 54.840 0.018 0.000 0.755 73 L CB -1.179 40.799 42.059 -0.134 0.000 0.904 73 L HN 0.252 nan 8.230 nan 0.000 0.435 74 G N -1.030 107.855 108.800 0.142 0.000 2.418 74 G HA2 -0.193 3.755 3.960 -0.020 0.000 0.217 74 G HA3 -0.193 3.755 3.960 -0.020 0.000 0.217 74 G C 1.526 176.538 174.900 0.187 0.000 1.158 74 G CA 0.519 45.722 45.100 0.171 0.000 0.771 74 G HN 0.574 nan 8.290 nan 0.000 0.545 75 G N 0.617 109.538 108.800 0.202 0.000 2.442 75 G HA2 -0.241 3.707 3.960 -0.020 0.000 0.219 75 G HA3 -0.241 3.707 3.960 -0.020 0.000 0.219 75 G C 1.439 176.399 174.900 0.099 0.000 1.141 75 G CA 1.396 46.590 45.100 0.157 0.000 0.763 75 G HN 0.515 nan 8.290 nan 0.000 0.554 76 D N 0.490 120.935 120.400 0.076 0.000 2.117 76 D HA 0.046 4.674 4.640 -0.020 0.000 0.197 76 D C 2.668 178.971 176.300 0.007 0.000 0.987 76 D CA 1.404 55.425 54.000 0.035 0.000 0.829 76 D CB -0.264 40.546 40.800 0.016 0.000 0.961 76 D HN 0.236 nan 8.370 nan 0.000 0.460 77 A N 0.027 122.839 122.820 -0.015 0.000 1.933 77 A HA -0.105 4.203 4.320 -0.020 0.000 0.218 77 A C 2.315 179.888 177.584 -0.018 0.000 1.175 77 A CA 1.100 53.108 52.037 -0.049 0.000 0.628 77 A CB -0.746 18.184 19.000 -0.115 0.000 0.814 77 A HN 0.392 nan 8.150 nan 0.000 0.444 78 I N -0.287 120.296 120.570 0.021 0.000 2.163 78 I HA -0.258 3.900 4.170 -0.020 0.000 0.240 78 I C 2.974 179.113 176.117 0.037 0.000 1.081 78 I CA 1.078 62.404 61.300 0.043 0.000 1.353 78 I CB -0.394 37.654 38.000 0.080 0.000 1.054 78 I HN 0.332 nan 8.210 nan 0.000 0.407 79 A N 0.745 123.587 122.820 0.037 0.000 1.978 79 A HA -0.212 4.096 4.320 -0.020 0.000 0.220 79 A C 2.282 179.876 177.584 0.017 0.000 1.170 79 A CA 1.587 53.641 52.037 0.029 0.000 0.636 79 A CB -0.626 18.392 19.000 0.029 0.000 0.810 79 A HN 0.361 nan 8.150 nan 0.000 0.448 80 R N -1.420 119.085 120.500 0.008 0.000 2.323 80 R HA 0.178 4.506 4.340 -0.020 0.000 0.198 80 R C 1.304 177.608 176.300 0.006 0.000 0.988 80 R CA 0.529 56.629 56.100 -0.000 0.000 1.041 80 R CB -0.209 30.082 30.300 -0.015 0.000 0.926 80 R HN 0.693 nan 8.270 nan 0.000 0.476 81 G N 1.081 109.890 108.800 0.016 0.000 2.153 81 G HA2 -0.326 3.622 3.960 -0.020 0.000 0.252 81 G HA3 -0.326 3.622 3.960 -0.020 0.000 0.252 81 G C 0.526 175.445 174.900 0.032 0.000 0.994 81 G CA 0.642 45.758 45.100 0.027 0.000 0.698 81 G HN 0.471 nan 8.290 nan 0.000 0.521 82 E N -0.698 119.511 120.200 0.015 0.000 2.170 82 E HA 0.261 4.599 4.350 -0.020 0.000 0.191 82 E C 1.514 178.135 176.600 0.035 0.000 0.981 82 E CA 1.116 57.524 56.400 0.013 0.000 0.830 82 E CB 0.212 29.891 29.700 -0.036 0.000 0.775 82 E HN 0.913 nan 8.360 nan 0.000 0.470 83 I N -2.911 117.662 120.570 0.006 0.000 3.191 83 I HA 0.488 4.646 4.170 -0.020 0.000 0.313 83 I C -1.437 174.728 176.117 0.081 0.000 1.193 83 I CA -1.244 60.067 61.300 0.018 0.000 0.968 83 I CB 2.317 40.167 38.000 -0.249 0.000 1.262 83 I HN -0.366 nan 8.210 nan 0.000 0.456 84 K N 2.356 122.840 120.400 0.141 0.000 2.427 84 K HA 0.487 4.796 4.320 -0.020 0.000 0.252 84 K C 0.006 176.685 176.600 0.133 0.000 0.931 84 K CA -0.779 55.582 56.287 0.123 0.000 0.793 84 K CB 2.972 35.545 32.500 0.122 0.000 1.211 84 K HN 0.632 nan 8.250 nan 0.000 0.426 85 L N 1.034 122.317 121.223 0.101 0.000 2.275 85 L HA -0.159 4.169 4.340 -0.020 0.000 0.215 85 L C 1.937 178.840 176.870 0.056 0.000 1.119 85 L CA 1.385 56.267 54.840 0.070 0.000 0.790 85 L CB -0.185 41.870 42.059 -0.008 0.000 0.919 85 L HN 0.691 nan 8.230 nan 0.000 0.443 86 S N -2.696 113.046 115.700 0.070 0.000 2.603 86 S HA 0.013 4.471 4.470 -0.020 0.000 0.220 86 S C 0.503 175.165 174.600 0.103 0.000 0.967 86 S CA -0.324 57.915 58.200 0.065 0.000 0.920 86 S CB -0.362 62.873 63.200 0.060 0.000 0.773 86 S HN 0.198 nan 8.310 nan 0.000 0.529 87 D N 4.250 124.739 120.400 0.149 0.000 2.382 87 D HA 0.306 4.934 4.640 -0.020 0.000 0.245 87 D C -2.342 174.080 176.300 0.204 0.000 1.120 87 D CA -1.589 52.521 54.000 0.184 0.000 0.890 87 D CB 0.907 41.889 40.800 0.304 0.000 1.201 87 D HN 0.198 nan 8.370 nan 0.000 0.433 88 P HA 0.042 nan 4.420 nan 0.000 0.271 88 P C 0.587 178.028 177.300 0.234 0.000 1.218 88 P CA -0.255 62.967 63.100 0.202 0.000 0.780 88 P CB 0.754 32.549 31.700 0.158 0.000 0.901 89 T N 0.830 115.557 114.554 0.288 0.000 2.737 89 T HA -0.155 4.183 4.350 -0.020 0.000 0.269 89 T C 1.746 176.565 174.700 0.199 0.000 1.040 89 T CA 2.588 64.853 62.100 0.275 0.000 1.142 89 T CB -1.067 67.987 68.868 0.309 0.000 0.861 89 T HN 0.658 nan 8.240 nan 0.000 0.456 90 T N 0.604 115.245 114.554 0.145 0.000 2.929 90 T HA -0.076 4.263 4.350 -0.020 0.000 0.271 90 T C 1.781 176.497 174.700 0.026 0.000 1.085 90 T CA 1.243 63.384 62.100 0.069 0.000 1.125 90 T CB -0.303 68.600 68.868 0.058 0.000 0.874 90 T HN 0.420 nan 8.240 nan 0.000 0.494 91 K N 0.345 120.722 120.400 -0.038 0.000 2.211 91 K HA -0.119 4.189 4.320 -0.020 0.000 0.204 91 K C 0.868 177.208 176.600 -0.433 0.000 1.047 91 K CA 1.262 57.380 56.287 -0.281 0.000 0.935 91 K CB -0.193 32.029 32.500 -0.464 0.000 0.728 91 K HN 0.592 nan 8.250 nan 0.000 0.452 92 Y N -2.427 117.908 120.300 0.058 0.000 2.531 92 Y HA 0.169 4.707 4.550 -0.020 0.000 0.249 92 Y C -0.217 175.732 175.900 0.081 0.000 1.168 92 Y CA -0.768 57.348 58.100 0.026 0.000 1.226 92 Y CB 0.692 39.130 38.460 -0.037 0.000 1.177 92 Y HN 0.107 nan 8.280 nan 0.000 0.527 93 W N 1.795 123.088 121.300 -0.011 0.000 1.851 93 W HA 0.394 5.042 4.660 -0.020 0.000 0.303 93 W C -2.635 173.831 176.519 -0.088 0.000 0.969 93 W CA -3.386 53.917 57.345 -0.069 0.000 1.537 93 W CB 0.925 30.299 29.460 -0.143 0.000 1.682 93 W HN -0.098 nan 8.180 nan 0.000 0.367 94 P HA -0.207 nan 4.420 nan 0.000 0.220 94 P C 1.157 178.411 177.300 -0.077 0.000 1.144 94 P CA 1.847 64.958 63.100 0.017 0.000 0.800 94 P CB 0.504 32.221 31.700 0.030 0.000 0.772 95 E N -1.041 119.073 120.200 -0.143 0.000 2.409 95 E HA -0.025 4.313 4.350 -0.020 0.000 0.198 95 E C 0.603 176.926 176.600 -0.462 0.000 1.024 95 E CA 0.297 56.531 56.400 -0.277 0.000 0.861 95 E CB -0.610 28.934 29.700 -0.260 0.000 0.788 95 E HN 0.274 nan 8.360 nan 0.000 0.521 96 L N 1.917 122.776 121.223 -0.608 0.000 2.404 96 L HA 0.082 4.410 4.340 -0.020 0.000 0.277 96 L C 0.831 177.542 176.870 -0.265 0.000 1.184 96 L CA 0.034 54.503 54.840 -0.618 0.000 1.013 96 L CB 0.118 41.651 42.059 -0.877 0.000 1.318 96 L HN 0.209 nan 8.230 nan 0.000 0.435 97 T N -1.883 112.577 114.554 -0.157 0.000 3.044 97 T HA 0.180 4.518 4.350 -0.020 0.000 0.250 97 T C 0.963 175.685 174.700 0.037 0.000 1.081 97 T CA 0.041 62.114 62.100 -0.043 0.000 1.040 97 T CB 0.287 69.127 68.868 -0.047 0.000 0.962 97 T HN 0.439 nan 8.240 nan 0.000 0.506 98 A N 1.551 124.422 122.820 0.085 0.000 2.548 98 A HA 0.526 4.834 4.320 -0.020 0.000 0.247 98 A C 1.795 179.497 177.584 0.197 0.000 1.067 98 A CA 0.328 52.456 52.037 0.152 0.000 0.757 98 A CB -0.167 18.969 19.000 0.226 0.000 0.996 98 A HN 0.620 nan 8.150 nan 0.000 0.504 99 K N 2.063 122.518 120.400 0.092 0.000 2.281 99 K HA -0.198 4.110 4.320 -0.020 0.000 0.203 99 K C 1.799 178.419 176.600 0.034 0.000 1.046 99 K CA 1.983 58.308 56.287 0.063 0.000 0.938 99 K CB -0.750 31.761 32.500 0.017 0.000 0.737 99 K HN 0.992 nan 8.250 nan 0.000 0.458 100 Q N -1.356 118.424 119.800 -0.034 0.000 2.291 100 Q HA -0.170 4.158 4.340 -0.020 0.000 0.206 100 Q C 1.460 177.332 176.000 -0.213 0.000 0.976 100 Q CA 1.397 57.077 55.803 -0.206 0.000 0.875 100 Q CB -0.526 27.956 28.738 -0.426 0.000 0.927 100 Q HN 0.831 nan 8.270 nan 0.000 0.450 101 W N 1.801 123.137 121.300 0.060 0.000 2.937 101 W HA 0.102 4.750 4.660 -0.020 0.000 0.245 101 W C 1.723 178.298 176.519 0.093 0.000 1.306 101 W CA -0.051 57.362 57.345 0.112 0.000 1.470 101 W CB -0.063 29.456 29.460 0.099 0.000 1.132 101 W HN 0.134 nan 8.180 nan 0.000 0.675 102 N N 0.435 119.259 118.700 0.206 0.000 2.053 102 N HA -0.182 4.547 4.740 -0.020 0.000 0.200 102 N C 1.760 177.371 175.510 0.169 0.000 1.041 102 N CA 2.118 55.263 53.050 0.158 0.000 0.882 102 N CB -1.247 37.295 38.487 0.092 0.000 1.080 102 N HN 0.211 nan 8.380 nan 0.000 0.481 103 G N 0.122 109.005 108.800 0.138 0.000 3.440 103 G HA2 0.303 4.251 3.960 -0.020 0.000 0.263 103 G HA3 0.303 4.251 3.960 -0.020 0.000 0.263 103 G C 0.261 175.308 174.900 0.246 0.000 1.236 103 G CA -0.297 44.906 45.100 0.172 0.000 0.927 103 G HN 0.190 nan 8.290 nan 0.000 0.530 104 I N 2.750 123.489 120.570 0.282 0.000 2.301 104 I HA 0.199 4.357 4.170 -0.020 0.000 0.292 104 I C 0.877 177.298 176.117 0.507 0.000 1.046 104 I CA -0.391 61.148 61.300 0.398 0.000 1.282 104 I CB 1.083 39.275 38.000 0.320 0.000 1.409 104 I HN 0.096 nan 8.210 nan 0.000 0.484 105 T N 3.034 117.957 114.554 0.615 0.000 2.897 105 T HA 0.431 4.769 4.350 -0.020 0.000 0.278 105 T C 1.266 176.111 174.700 0.242 0.000 0.981 105 T CA -0.854 61.423 62.100 0.295 0.000 0.973 105 T CB 1.464 70.382 68.868 0.084 0.000 1.092 105 T HN 0.406 nan 8.240 nan 0.000 0.543 106 L N 0.220 121.569 121.223 0.210 0.000 2.131 106 L HA -0.024 4.304 4.340 -0.020 0.000 0.210 106 L C 2.510 179.429 176.870 0.082 0.000 1.092 106 L CA 0.859 55.848 54.840 0.249 0.000 0.759 106 L CB -0.756 41.483 42.059 0.299 0.000 0.903 106 L HN 0.591 nan 8.230 nan 0.000 0.435 107 L N -0.360 120.833 121.223 -0.051 0.000 2.017 107 L HA -0.232 4.096 4.340 -0.020 0.000 0.208 107 L C 2.384 179.190 176.870 -0.108 0.000 1.073 107 L CA 1.929 56.653 54.840 -0.194 0.000 0.745 107 L CB -0.662 41.276 42.059 -0.202 0.000 0.894 107 L HN 0.221 nan 8.230 nan 0.000 0.432 108 H N -0.980 118.160 119.070 0.116 0.000 2.352 108 H HA -0.172 4.372 4.556 -0.020 0.000 0.299 108 H C 2.248 177.575 175.328 -0.003 0.000 1.097 108 H CA 1.868 57.967 56.048 0.085 0.000 1.311 108 H CB -0.200 29.640 29.762 0.129 0.000 1.377 108 H HN 0.311 nan 8.280 nan 0.000 0.504 109 L N 0.072 121.386 121.223 0.151 0.000 1.994 109 L HA -0.198 4.131 4.340 -0.020 0.000 0.208 109 L C 2.822 179.626 176.870 -0.110 0.000 1.071 109 L CA 0.981 55.876 54.840 0.091 0.000 0.745 109 L CB -0.593 41.586 42.059 0.201 0.000 0.892 109 L HN 0.365 nan 8.230 nan 0.000 0.431 110 A N -0.302 122.297 122.820 -0.367 0.000 2.019 110 A HA -0.158 4.150 4.320 -0.020 0.000 0.219 110 A C 2.066 179.212 177.584 -0.730 0.000 1.164 110 A CA 1.999 53.569 52.037 -0.779 0.000 0.644 110 A CB -0.672 17.397 19.000 -1.551 0.000 0.805 110 A HN 0.545 nan 8.150 nan 0.000 0.449 111 T N -6.155 108.080 114.554 -0.532 0.000 3.129 111 T HA 0.316 4.654 4.350 -0.020 0.000 0.267 111 T C 0.311 174.728 174.700 -0.472 0.000 1.018 111 T CA 0.258 62.038 62.100 -0.532 0.000 0.903 111 T CB -0.831 68.030 68.868 -0.011 0.000 1.067 111 T HN 0.718 nan 8.240 nan 0.000 0.549 112 Y N 0.810 121.073 120.300 -0.062 0.000 4.272 112 Y HA -0.280 4.258 4.550 -0.019 0.000 0.232 112 Y C 1.197 177.058 175.900 -0.065 0.000 1.149 112 Y CA 0.503 58.573 58.100 -0.050 0.000 1.961 112 Y CB -2.960 35.481 38.460 -0.032 0.000 1.611 112 Y HN 0.587 nan 8.280 nan 0.000 0.682 113 T N -4.060 110.480 114.554 -0.024 0.000 3.174 113 T HA 0.651 4.989 4.350 -0.020 0.000 0.269 113 T C 1.399 176.082 174.700 -0.029 0.000 1.017 113 T CA 0.150 62.165 62.100 -0.141 0.000 0.899 113 T CB 0.780 69.283 68.868 -0.608 0.000 1.077 113 T HN 0.489 nan 8.240 nan 0.000 0.552 114 A N 1.353 124.217 122.820 0.073 0.000 2.121 114 A HA 0.533 4.841 4.320 -0.020 0.000 0.218 114 A C 1.950 179.618 177.584 0.140 0.000 1.154 114 A CA 0.793 52.866 52.037 0.060 0.000 0.679 114 A CB -0.834 18.196 19.000 0.050 0.000 0.795 114 A HN 1.443 nan 8.150 nan 0.000 0.458 115 G N -3.494 105.466 108.800 0.267 0.000 2.161 115 G HA2 0.404 4.353 3.960 -0.020 0.000 0.140 115 G HA3 0.404 4.353 3.960 -0.020 0.000 0.140 115 G C 0.985 176.106 174.900 0.369 0.000 1.040 115 G CA 0.371 45.694 45.100 0.373 0.000 0.735 115 G HN 1.978 nan 8.290 nan 0.000 0.496 116 G N -0.591 108.456 108.800 0.412 0.000 2.173 116 G HA2 -0.085 3.863 3.960 -0.020 0.000 0.174 116 G HA3 -0.085 3.863 3.960 -0.020 0.000 0.174 116 G C 0.394 175.471 174.900 0.295 0.000 1.025 116 G CA -0.020 45.190 45.100 0.184 0.000 0.706 116 G HN 1.174 nan 8.290 nan 0.000 0.499 117 L N 1.685 122.951 121.223 0.072 0.000 2.514 117 L HA 0.243 4.572 4.340 -0.020 0.000 0.280 117 L C -0.669 176.192 176.870 -0.015 0.000 1.223 117 L CA -1.219 53.412 54.840 -0.347 0.000 0.864 117 L CB 0.360 42.181 42.059 -0.397 0.000 1.118 117 L HN 0.133 nan 8.230 nan 0.000 0.494 118 P HA -0.070 nan 4.420 nan 0.000 0.269 118 P C 0.504 177.876 177.300 0.119 0.000 1.215 118 P CA -0.430 62.752 63.100 0.136 0.000 0.780 118 P CB 0.998 32.835 31.700 0.229 0.000 0.898 119 L N 1.634 122.922 121.223 0.108 0.000 2.042 119 L HA -0.146 4.182 4.340 -0.020 0.000 0.210 119 L C 0.771 177.695 176.870 0.091 0.000 1.076 119 L CA 2.152 57.051 54.840 0.098 0.000 0.749 119 L CB -0.849 41.272 42.059 0.104 0.000 0.893 119 L HN 0.459 nan 8.230 nan 0.000 0.432 120 Q N -1.451 118.396 119.800 0.077 0.000 2.377 120 Q HA 0.538 4.867 4.340 -0.020 0.000 0.271 120 Q C -0.925 175.059 176.000 -0.025 0.000 1.077 120 Q CA -0.764 55.067 55.803 0.046 0.000 0.820 120 Q CB 2.362 31.112 28.738 0.019 0.000 1.347 120 Q HN -0.098 nan 8.270 nan 0.000 0.444 121 V N 2.913 122.766 119.914 -0.102 0.000 2.583 121 V HA 0.267 4.375 4.120 -0.020 0.000 0.287 121 V C -2.053 173.840 176.094 -0.335 0.000 1.051 121 V CA -1.422 60.629 62.300 -0.414 0.000 1.010 121 V CB 0.659 32.284 31.823 -0.329 0.000 0.988 121 V HN 0.674 nan 8.190 nan 0.000 0.478 122 P HA 0.104 nan 4.420 nan 0.000 0.269 122 P C 0.512 177.714 177.300 -0.163 0.000 1.209 122 P CA -0.176 62.788 63.100 -0.227 0.000 0.776 122 P CB 0.511 32.092 31.700 -0.198 0.000 0.876 123 D N 1.684 122.035 120.400 -0.082 0.000 2.190 123 D HA -0.173 4.456 4.640 -0.020 0.000 0.200 123 D C 1.435 177.707 176.300 -0.046 0.000 0.992 123 D CA 1.207 55.179 54.000 -0.047 0.000 0.854 123 D CB 0.020 40.807 40.800 -0.020 0.000 0.936 123 D HN 0.527 nan 8.370 nan 0.000 0.462 124 E N 0.359 120.528 120.200 -0.052 0.000 2.418 124 E HA -0.048 4.290 4.350 -0.020 0.000 0.197 124 E C 0.701 177.275 176.600 -0.044 0.000 1.026 124 E CA 0.054 56.433 56.400 -0.034 0.000 0.862 124 E CB -0.254 29.435 29.700 -0.019 0.000 0.799 124 E HN 0.065 nan 8.360 nan 0.000 0.518 125 V N 2.979 122.839 119.914 -0.090 0.000 2.389 125 V HA 0.061 4.170 4.120 -0.020 0.000 0.264 125 V C 0.848 176.909 176.094 -0.054 0.000 1.049 125 V CA -0.021 62.225 62.300 -0.090 0.000 0.932 125 V CB 1.030 32.727 31.823 -0.210 0.000 1.011 125 V HN 0.062 nan 8.190 nan 0.000 0.475 126 K N 2.390 122.780 120.400 -0.017 0.000 2.446 126 K HA 0.247 4.556 4.320 -0.020 0.000 0.238 126 K C 1.213 177.818 176.600 0.008 0.000 1.193 126 K CA 0.528 56.811 56.287 -0.006 0.000 0.782 126 K CB -0.588 31.913 32.500 0.001 0.000 1.506 126 K HN 0.652 nan 8.250 nan 0.000 0.417 127 S N 0.936 116.648 115.700 0.021 0.000 2.572 127 S HA -0.052 4.406 4.470 -0.020 0.000 0.262 127 S C 1.393 176.027 174.600 0.058 0.000 1.375 127 S CA 0.379 58.600 58.200 0.034 0.000 0.996 127 S CB 0.856 64.079 63.200 0.039 0.000 0.892 127 S HN 0.300 nan 8.310 nan 0.000 0.562 128 S N 0.226 115.966 115.700 0.066 0.000 2.387 128 S HA -0.111 4.347 4.470 -0.020 0.000 0.226 128 S C 2.077 176.779 174.600 0.171 0.000 1.026 128 S CA 1.350 59.612 58.200 0.104 0.000 0.972 128 S CB -0.930 62.316 63.200 0.076 0.000 0.814 128 S HN 0.826 nan 8.310 nan 0.000 0.477 129 S N 0.943 116.718 115.700 0.124 0.000 2.368 129 S HA -0.143 4.316 4.470 -0.020 0.000 0.225 129 S C 1.474 176.149 174.600 0.125 0.000 1.030 129 S CA 1.809 60.080 58.200 0.120 0.000 0.999 129 S CB -0.801 62.446 63.200 0.077 0.000 0.844 129 S HN 0.599 nan 8.310 nan 0.000 0.459 130 D N 0.858 121.321 120.400 0.106 0.000 2.144 130 D HA -0.036 4.592 4.640 -0.020 0.000 0.199 130 D C 1.823 178.213 176.300 0.150 0.000 0.984 130 D CA 0.634 54.693 54.000 0.098 0.000 0.834 130 D CB -0.455 40.377 40.800 0.054 0.000 0.955 130 D HN 0.320 nan 8.370 nan 0.000 0.465 131 L N 0.335 121.677 121.223 0.198 0.000 2.027 131 L HA -0.077 4.251 4.340 -0.020 0.000 0.206 131 L C 2.095 179.239 176.870 0.456 0.000 1.074 131 L CA 1.070 56.103 54.840 0.321 0.000 0.745 131 L CB -0.630 41.651 42.059 0.370 0.000 0.898 131 L HN 0.019 nan 8.230 nan 0.000 0.433 132 L N -0.294 121.166 121.223 0.394 0.000 2.012 132 L HA -0.240 4.088 4.340 -0.020 0.000 0.210 132 L C 2.733 179.638 176.870 0.057 0.000 1.073 132 L CA 1.896 56.814 54.840 0.130 0.000 0.748 132 L CB -0.691 41.404 42.059 0.060 0.000 0.891 132 L HN 0.291 nan 8.230 nan 0.000 0.431 133 R N -1.579 118.987 120.500 0.109 0.000 2.091 133 R HA -0.248 4.080 4.340 -0.020 0.000 0.238 133 R C 2.371 178.754 176.300 0.139 0.000 1.136 133 R CA 1.986 58.144 56.100 0.096 0.000 0.959 133 R CB -0.580 29.780 30.300 0.099 0.000 0.856 133 R HN 0.452 nan 8.270 nan 0.000 0.437 134 F N 0.277 120.229 119.950 0.004 0.000 2.069 134 F HA -0.233 4.283 4.527 -0.018 0.000 0.298 134 F C 1.486 177.287 175.800 0.000 0.000 1.113 134 F CA 1.523 59.486 58.000 -0.061 0.000 1.214 134 F CB -0.602 38.267 39.000 -0.218 0.000 0.978 134 F HN 0.009 nan 8.300 nan 0.000 0.474 135 Y N 0.470 120.759 120.300 -0.019 0.000 2.314 135 Y HA -0.129 4.409 4.550 -0.019 0.000 0.293 135 Y C 2.585 178.661 175.900 0.294 0.000 1.129 135 Y CA 1.286 59.409 58.100 0.040 0.000 1.201 135 Y CB -0.872 37.599 38.460 0.019 0.000 0.999 135 Y HN 0.153 nan 8.280 nan 0.000 0.541 136 Q N -0.119 119.808 119.800 0.212 0.000 2.167 136 Q HA -0.122 4.206 4.340 -0.020 0.000 0.202 136 Q C 1.280 177.391 176.000 0.185 0.000 0.970 136 Q CA 1.003 56.918 55.803 0.185 0.000 0.855 136 Q CB -0.221 28.530 28.738 0.023 0.000 0.911 136 Q HN 0.513 nan 8.270 nan 0.000 0.438 137 N N -0.645 118.128 118.700 0.122 0.000 2.373 137 N HA -0.049 4.679 4.740 -0.020 0.000 0.181 137 N C 0.051 175.591 175.510 0.051 0.000 1.082 137 N CA -0.041 53.049 53.050 0.068 0.000 0.885 137 N CB -0.001 38.520 38.487 0.057 0.000 0.977 137 N HN 0.220 nan 8.380 nan 0.000 0.462 138 W N 3.206 124.422 121.300 -0.140 0.000 2.251 138 W HA 0.107 4.756 4.660 -0.020 0.000 0.327 138 W C -0.476 175.939 176.519 -0.173 0.000 1.361 138 W CA -0.031 57.189 57.345 -0.209 0.000 1.234 138 W CB 0.573 29.848 29.460 -0.308 0.000 1.212 138 W HN -0.123 nan 8.180 nan 0.000 0.557 139 Q N 8.649 127.924 119.800 -0.876 0.000 2.368 139 Q HA 0.288 4.617 4.340 -0.020 0.000 0.263 139 Q C -2.053 173.107 176.000 -1.400 0.000 1.009 139 Q CA -2.155 53.062 55.803 -0.977 0.000 0.818 139 Q CB 1.097 29.536 28.738 -0.499 0.000 1.239 139 Q HN 0.389 nan 8.270 nan 0.000 0.464 140 P HA 0.017 nan 4.420 nan 0.000 0.266 140 P C -0.105 176.775 177.300 -0.699 0.000 1.195 140 P CA 0.150 62.519 63.100 -1.219 0.000 0.768 140 P CB 0.953 32.062 31.700 -0.985 0.000 0.838 141 A N 3.273 125.678 122.820 -0.692 0.000 2.021 141 A HA 0.090 4.398 4.320 -0.020 0.000 0.216 141 A C 0.438 177.590 177.584 -0.720 0.000 1.163 141 A CA 0.650 52.173 52.037 -0.856 0.000 0.676 141 A CB -0.189 17.960 19.000 -1.419 0.000 0.818 141 A HN 0.595 nan 8.150 nan 0.000 0.453 142 W N -2.433 118.808 121.300 -0.098 0.000 3.029 142 W HA 0.681 5.329 4.660 -0.020 0.000 0.339 142 W C 0.078 176.531 176.519 -0.110 0.000 1.198 142 W CA -1.423 55.870 57.345 -0.086 0.000 1.148 142 W CB 0.841 30.269 29.460 -0.053 0.000 1.451 142 W HN 0.150 nan 8.180 nan 0.000 0.564 143 A N 3.534 126.448 122.820 0.156 0.000 2.466 143 A HA 0.419 4.727 4.320 -0.020 0.000 0.238 143 A C -1.900 175.694 177.584 0.016 0.000 1.074 143 A CA -0.735 51.326 52.037 0.039 0.000 0.774 143 A CB -0.812 18.210 19.000 0.036 0.000 1.015 143 A HN 0.204 nan 8.150 nan 0.000 0.498 144 P HA 0.192 nan 4.420 nan 0.000 0.269 144 P C 0.767 177.938 177.300 -0.216 0.000 1.215 144 P CA 1.340 64.258 63.100 -0.302 0.000 0.780 144 P CB 0.541 31.921 31.700 -0.533 0.000 0.898 145 G N 1.552 110.202 108.800 -0.251 0.000 2.179 145 G HA2 -0.286 3.662 3.960 -0.020 0.000 0.257 145 G HA3 -0.286 3.662 3.960 -0.020 0.000 0.257 145 G C 0.655 175.519 174.900 -0.060 0.000 1.010 145 G CA 0.876 45.969 45.100 -0.011 0.000 0.736 145 G HN 0.775 nan 8.290 nan 0.000 0.513 146 T N -4.650 109.827 114.554 -0.127 0.000 2.964 146 T HA 0.453 4.792 4.350 -0.020 0.000 0.249 146 T C 0.675 175.222 174.700 -0.255 0.000 1.000 146 T CA 0.886 62.916 62.100 -0.116 0.000 0.992 146 T CB 0.580 69.405 68.868 -0.071 0.000 1.087 146 T HN 0.459 nan 8.240 nan 0.000 0.489 147 Q N 0.477 120.075 119.800 -0.336 0.000 2.389 147 Q HA 0.493 4.821 4.340 -0.020 0.000 0.277 147 Q C -1.500 174.325 176.000 -0.292 0.000 1.082 147 Q CA -0.797 54.726 55.803 -0.466 0.000 0.810 147 Q CB 3.284 31.368 28.738 -1.089 0.000 1.374 147 Q HN 0.244 nan 8.270 nan 0.000 0.422 148 R N 1.925 122.293 120.500 -0.220 0.000 2.294 148 R HA 0.553 4.881 4.340 -0.020 0.000 0.319 148 R C -1.549 174.780 176.300 0.048 0.000 0.984 148 R CA -0.540 55.527 56.100 -0.054 0.000 0.861 148 R CB 0.674 30.967 30.300 -0.012 0.000 1.104 148 R HN 0.481 nan 8.270 nan 0.000 0.451 149 L N 5.748 127.073 121.223 0.169 0.000 2.457 149 L HA 0.270 4.598 4.340 -0.020 0.000 0.266 149 L C -1.417 175.518 176.870 0.109 0.000 0.979 149 L CA -0.679 54.281 54.840 0.200 0.000 0.857 149 L CB 1.061 43.342 42.059 0.369 0.000 1.213 149 L HN 0.634 nan 8.230 nan 0.000 0.418 150 Y N 4.581 124.778 120.300 -0.172 0.000 2.895 150 Y HA 0.344 4.882 4.550 -0.020 0.000 0.334 150 Y C 0.112 175.835 175.900 -0.295 0.000 1.261 150 Y CA 1.056 58.822 58.100 -0.557 0.000 1.560 150 Y CB 0.484 38.687 38.460 -0.428 0.000 1.253 150 Y HN 0.806 nan 8.280 nan 0.000 0.582 151 A N 5.605 128.020 122.820 -0.675 0.000 2.491 151 A HA 0.294 4.602 4.320 -0.020 0.000 0.293 151 A C -0.122 177.369 177.584 -0.156 0.000 1.047 151 A CA -0.902 51.012 52.037 -0.205 0.000 0.735 151 A CB 0.815 19.823 19.000 0.014 0.000 1.281 151 A HN 0.793 nan 8.150 nan 0.000 0.398 152 N N 1.134 119.808 118.700 -0.043 0.000 2.309 152 N HA -0.136 4.593 4.740 -0.020 0.000 0.182 152 N C 1.938 177.515 175.510 0.111 0.000 1.018 152 N CA 1.812 54.898 53.050 0.060 0.000 0.876 152 N CB -0.040 38.558 38.487 0.185 0.000 0.972 152 N HN 0.827 nan 8.380 nan 0.000 0.434 153 S N -1.095 114.693 115.700 0.146 0.000 2.515 153 S HA 0.057 4.515 4.470 -0.020 0.000 0.231 153 S C 2.001 176.772 174.600 0.285 0.000 0.987 153 S CA 0.780 59.140 58.200 0.266 0.000 0.936 153 S CB 0.041 63.446 63.200 0.341 0.000 0.766 153 S HN 0.174 nan 8.310 nan 0.000 0.528 154 S N 1.239 117.046 115.700 0.178 0.000 2.339 154 S HA 0.253 4.711 4.470 -0.020 0.000 0.213 154 S C 1.626 176.304 174.600 0.130 0.000 1.033 154 S CA 0.461 58.752 58.200 0.153 0.000 0.950 154 S CB -0.552 62.754 63.200 0.177 0.000 0.893 154 S HN 0.563 nan 8.310 nan 0.000 0.492 155 I N 1.350 121.998 120.570 0.130 0.000 2.614 155 I HA -0.003 4.156 4.170 -0.020 0.000 0.258 155 I C 2.063 178.248 176.117 0.113 0.000 1.189 155 I CA 1.135 62.493 61.300 0.096 0.000 1.462 155 I CB -0.546 37.484 38.000 0.050 0.000 1.092 155 I HN 0.476 nan 8.210 nan 0.000 0.442 156 G N 0.968 109.805 108.800 0.062 0.000 2.422 156 G HA2 -0.288 3.660 3.960 -0.020 0.000 0.218 156 G HA3 -0.288 3.660 3.960 -0.020 0.000 0.218 156 G C 1.521 176.378 174.900 -0.071 0.000 1.146 156 G CA 0.811 45.888 45.100 -0.040 0.000 0.769 156 G HN 0.389 nan 8.290 nan 0.000 0.547 157 L N -0.286 120.940 121.223 0.003 0.000 2.109 157 L HA 0.202 4.530 4.340 -0.020 0.000 0.207 157 L C 2.388 179.192 176.870 -0.109 0.000 1.086 157 L CA 1.283 56.056 54.840 -0.111 0.000 0.760 157 L CB -0.699 41.219 42.059 -0.234 0.000 0.910 157 L HN 0.233 nan 8.230 nan 0.000 0.437 158 F N 0.329 120.205 119.950 -0.122 0.000 2.095 158 F HA -0.076 4.439 4.527 -0.020 0.000 0.298 158 F C 2.146 177.879 175.800 -0.112 0.000 1.104 158 F CA 1.778 59.713 58.000 -0.107 0.000 1.232 158 F CB -0.967 37.981 39.000 -0.086 0.000 0.987 158 F HN 0.109 nan 8.300 nan 0.000 0.475 159 G N -0.211 108.453 108.800 -0.226 0.000 2.421 159 G HA2 -0.231 3.717 3.960 -0.020 0.000 0.216 159 G HA3 -0.231 3.717 3.960 -0.020 0.000 0.216 159 G C 1.841 176.583 174.900 -0.264 0.000 1.171 159 G CA 0.984 45.936 45.100 -0.246 0.000 0.775 159 G HN 0.650 nan 8.290 nan 0.000 0.543 160 A N 0.510 123.122 122.820 -0.347 0.000 1.902 160 A HA 0.076 4.384 4.320 -0.020 0.000 0.217 160 A C 2.456 179.850 177.584 -0.317 0.000 1.181 160 A CA 1.397 53.249 52.037 -0.308 0.000 0.623 160 A CB -0.411 18.376 19.000 -0.355 0.000 0.818 160 A HN 0.358 nan 8.150 nan 0.000 0.443 161 L N -1.011 119.987 121.223 -0.375 0.000 2.109 161 L HA -0.109 4.219 4.340 -0.020 0.000 0.207 161 L C 3.066 179.655 176.870 -0.469 0.000 1.086 161 L CA 0.824 55.440 54.840 -0.374 0.000 0.760 161 L CB -0.620 41.266 42.059 -0.288 0.000 0.910 161 L HN 0.428 nan 8.230 nan 0.000 0.437 162 A N 0.384 122.850 122.820 -0.589 0.000 1.978 162 A HA -0.176 4.133 4.320 -0.020 0.000 0.220 162 A C 2.107 179.448 177.584 -0.404 0.000 1.170 162 A CA 2.013 53.670 52.037 -0.634 0.000 0.636 162 A CB -0.814 17.649 19.000 -0.896 0.000 0.810 162 A HN 0.363 nan 8.150 nan 0.000 0.448 163 V N -3.451 116.296 119.914 -0.277 0.000 3.649 163 V HA 0.149 4.257 4.120 -0.020 0.000 0.275 163 V C 1.523 177.519 176.094 -0.164 0.000 1.281 163 V CA 1.144 63.327 62.300 -0.195 0.000 1.143 163 V CB -0.500 31.241 31.823 -0.137 0.000 0.892 163 V HN 0.428 nan 8.190 nan 0.000 0.441 164 K N 1.162 121.450 120.400 -0.186 0.000 2.057 164 K HA 0.015 4.323 4.320 -0.020 0.000 0.206 164 K C -0.179 176.387 176.600 -0.056 0.000 1.050 164 K CA 1.800 58.019 56.287 -0.114 0.000 0.935 164 K CB -1.057 31.385 32.500 -0.096 0.000 0.715 164 K HN 0.485 nan 8.250 nan 0.000 0.439 165 P HA -0.113 nan 4.420 nan 0.000 0.223 165 P C 1.226 178.510 177.300 -0.027 0.000 1.151 165 P CA 1.146 64.250 63.100 0.007 0.000 0.787 165 P CB 0.106 31.835 31.700 0.048 0.000 0.788 166 S N -1.109 114.553 115.700 -0.063 0.000 2.423 166 S HA 0.011 4.469 4.470 -0.020 0.000 0.231 166 S C 1.911 176.475 174.600 -0.059 0.000 1.014 166 S CA 1.233 59.393 58.200 -0.067 0.000 0.965 166 S CB -1.462 61.680 63.200 -0.098 0.000 0.785 166 S HN 0.278 nan 8.310 nan 0.000 0.495 167 G N 0.442 109.207 108.800 -0.057 0.000 2.176 167 G HA2 -0.224 3.725 3.960 -0.020 0.000 0.253 167 G HA3 -0.224 3.725 3.960 -0.020 0.000 0.253 167 G C -0.016 174.849 174.900 -0.059 0.000 0.979 167 G CA 0.440 45.511 45.100 -0.049 0.000 0.641 167 G HN 0.574 nan 8.290 nan 0.000 0.530 168 L N 1.476 122.653 121.223 -0.076 0.000 2.416 168 L HA 0.643 4.971 4.340 -0.020 0.000 0.262 168 L C 1.385 178.204 176.870 -0.085 0.000 1.093 168 L CA -0.320 54.468 54.840 -0.086 0.000 0.801 168 L CB 1.479 43.471 42.059 -0.113 0.000 1.191 168 L HN 0.369 nan 8.230 nan 0.000 0.459 169 S N -0.184 115.470 115.700 -0.077 0.000 2.603 169 S HA 0.128 4.586 4.470 -0.020 0.000 0.268 169 S C 0.799 175.364 174.600 -0.059 0.000 1.317 169 S CA -0.502 57.668 58.200 -0.050 0.000 1.012 169 S CB 0.661 63.838 63.200 -0.038 0.000 0.926 169 S HN 0.541 nan 8.310 nan 0.000 0.539 170 F N 1.355 121.212 119.950 -0.155 0.000 2.091 170 F HA -0.149 4.367 4.527 -0.020 0.000 0.299 170 F C 2.490 178.178 175.800 -0.187 0.000 1.103 170 F CA 2.350 60.243 58.000 -0.179 0.000 1.228 170 F CB -0.429 38.464 39.000 -0.178 0.000 0.984 170 F HN 0.941 nan 8.300 nan 0.000 0.477 171 E N -0.621 119.540 120.200 -0.065 0.000 2.077 171 E HA -0.253 4.085 4.350 -0.020 0.000 0.193 171 E C 2.235 178.692 176.600 -0.237 0.000 0.989 171 E CA 1.251 57.559 56.400 -0.153 0.000 0.800 171 E CB -0.204 29.486 29.700 -0.017 0.000 0.746 171 E HN 0.446 nan 8.360 nan 0.000 0.452 172 Q N -0.150 119.544 119.800 -0.177 0.000 2.079 172 Q HA -0.114 4.214 4.340 -0.020 0.000 0.200 172 Q C 2.102 177.959 176.000 -0.238 0.000 0.974 172 Q CA 1.332 57.035 55.803 -0.166 0.000 0.840 172 Q CB -0.172 28.499 28.738 -0.112 0.000 0.898 172 Q HN 0.387 nan 8.270 nan 0.000 0.430 173 A N 0.531 123.171 122.820 -0.300 0.000 1.873 173 A HA -0.200 4.108 4.320 -0.020 0.000 0.215 173 A C 2.100 179.411 177.584 -0.455 0.000 1.186 173 A CA 1.734 53.570 52.037 -0.335 0.000 0.616 173 A CB -0.471 18.320 19.000 -0.349 0.000 0.823 173 A HN 0.346 nan 8.150 nan 0.000 0.442 174 M N -0.678 118.516 119.600 -0.676 0.000 2.086 174 M HA -0.159 4.309 4.480 -0.020 0.000 0.261 174 M C 2.108 177.866 176.300 -0.903 0.000 1.067 174 M CA 1.754 56.516 55.300 -0.897 0.000 1.116 174 M CB -0.488 31.412 32.600 -1.167 0.000 1.348 174 M HN 0.390 nan 8.290 nan 0.000 0.407 175 Q N -0.954 118.474 119.800 -0.620 0.000 2.050 175 Q HA -0.132 4.196 4.340 -0.020 0.000 0.202 175 Q C 2.104 177.977 176.000 -0.211 0.000 0.980 175 Q CA 2.248 57.852 55.803 -0.331 0.000 0.840 175 Q CB -0.698 27.969 28.738 -0.118 0.000 0.898 175 Q HN 0.549 nan 8.270 nan 0.000 0.424 176 T N 0.545 114.975 114.554 -0.207 0.000 2.857 176 T HA -0.027 4.312 4.350 -0.020 0.000 0.266 176 T C 1.704 176.327 174.700 -0.129 0.000 1.048 176 T CA 0.902 62.919 62.100 -0.139 0.000 1.139 176 T CB 0.055 68.847 68.868 -0.126 0.000 0.874 176 T HN 0.228 nan 8.240 nan 0.000 0.455 177 R N -0.281 120.112 120.500 -0.178 0.000 2.290 177 R HA 0.282 4.610 4.340 -0.020 0.000 0.197 177 R C 1.413 177.657 176.300 -0.092 0.000 0.913 177 R CA 0.227 56.249 56.100 -0.129 0.000 1.040 177 R CB 0.492 30.705 30.300 -0.145 0.000 0.992 177 R HN 0.220 nan 8.270 nan 0.000 0.500 178 V N -1.144 118.682 119.914 -0.147 0.000 3.161 178 V HA 0.035 4.143 4.120 -0.020 0.000 0.221 178 V C 1.317 177.471 176.094 0.102 0.000 1.296 178 V CA 0.359 62.642 62.300 -0.029 0.000 1.306 178 V CB -0.334 31.426 31.823 -0.104 0.000 1.171 178 V HN -0.045 nan 8.190 nan 0.000 0.513 179 F N 1.609 121.474 119.950 -0.142 0.000 2.026 179 F HA -0.163 4.352 4.527 -0.020 0.000 0.296 179 F C 2.648 178.362 175.800 -0.143 0.000 1.133 179 F CA 1.680 59.561 58.000 -0.197 0.000 1.188 179 F CB -1.353 37.446 39.000 -0.336 0.000 0.968 179 F HN 0.172 nan 8.300 nan 0.000 0.476 180 Q N 0.002 119.843 119.800 0.068 0.000 2.014 180 Q HA -0.199 4.129 4.340 -0.020 0.000 0.207 180 Q C -0.207 175.800 176.000 0.011 0.000 0.993 180 Q CA 2.329 58.132 55.803 -0.000 0.000 0.850 180 Q CB -1.695 27.027 28.738 -0.026 0.000 0.916 180 Q HN 0.269 nan 8.270 nan 0.000 0.417 181 P HA -0.165 nan 4.420 nan 0.000 0.217 181 P C 0.584 177.914 177.300 0.050 0.000 1.148 181 P CA 1.271 64.387 63.100 0.026 0.000 0.828 181 P CB 0.030 31.746 31.700 0.027 0.000 0.783 182 L N -3.249 118.027 121.223 0.088 0.000 2.628 182 L HA 0.211 4.539 4.340 -0.020 0.000 0.229 182 L C 1.245 178.160 176.870 0.075 0.000 1.137 182 L CA 0.247 55.155 54.840 0.114 0.000 0.909 182 L CB -0.968 41.227 42.059 0.227 0.000 1.137 182 L HN -0.079 nan 8.230 nan 0.000 0.470 183 K N 0.829 121.248 120.400 0.032 0.000 3.069 183 K HA -0.194 4.115 4.320 -0.020 0.000 0.267 183 K C 0.091 176.669 176.600 -0.037 0.000 1.082 183 K CA 1.451 57.734 56.287 -0.006 0.000 0.782 183 K CB -2.982 29.521 32.500 0.007 0.000 1.230 183 K HN 0.416 nan 8.250 nan 0.000 0.488 184 L N 1.326 122.506 121.223 -0.072 0.000 2.399 184 L HA 0.191 4.519 4.340 -0.020 0.000 0.257 184 L C 0.825 177.453 176.870 -0.402 0.000 1.236 184 L CA -0.605 54.113 54.840 -0.204 0.000 1.144 184 L CB 0.256 42.165 42.059 -0.251 0.000 1.379 184 L HN 0.369 nan 8.230 nan 0.000 0.414 185 N N 0.015 118.521 118.700 -0.322 0.000 2.398 185 N HA -0.018 4.711 4.740 -0.020 0.000 0.188 185 N C 0.269 175.190 175.510 -0.981 0.000 1.122 185 N CA 0.467 53.195 53.050 -0.536 0.000 0.866 185 N CB 0.228 38.512 38.487 -0.338 0.000 0.970 185 N HN 0.557 nan 8.380 nan 0.000 0.462 186 H N -1.255 117.446 119.070 -0.615 0.000 2.676 186 H HA 0.301 4.845 4.556 -0.020 0.000 0.238 186 H C -0.665 174.154 175.328 -0.849 0.000 1.276 186 H CA -0.165 55.546 56.048 -0.562 0.000 0.983 186 H CB 0.470 30.147 29.762 -0.142 0.000 2.000 186 H HN -0.176 nan 8.280 nan 0.000 0.584 187 T N 0.625 114.359 114.554 -1.366 0.000 2.840 187 T HA 0.358 4.696 4.350 -0.020 0.000 0.287 187 T C -1.093 172.678 174.700 -1.549 0.000 0.991 187 T CA -0.649 60.671 62.100 -1.299 0.000 0.964 187 T CB 0.944 68.960 68.868 -1.419 0.000 0.954 187 T HN 0.262 nan 8.240 nan 0.000 0.438 188 W N 1.904 122.877 121.300 -0.545 0.000 3.033 188 W HA 0.610 5.260 4.660 -0.018 0.000 0.336 188 W C 0.576 176.960 176.519 -0.226 0.000 1.173 188 W CA -0.893 56.256 57.345 -0.328 0.000 1.185 188 W CB 0.884 30.169 29.460 -0.291 0.000 1.425 188 W HN 0.461 nan 8.180 nan 0.000 0.536 189 I N 1.428 122.090 120.570 0.152 0.000 2.494 189 I HA -0.026 4.132 4.170 -0.020 0.000 0.250 189 I C 0.246 176.373 176.117 0.016 0.000 1.112 189 I CA 0.837 62.179 61.300 0.069 0.000 1.438 189 I CB 0.019 38.076 38.000 0.094 0.000 1.111 189 I HN 0.309 nan 8.210 nan 0.000 0.431 190 N N 0.948 119.668 118.700 0.033 0.000 2.442 190 N HA 0.252 4.980 4.740 -0.020 0.000 0.274 190 N C -0.916 174.484 175.510 -0.183 0.000 1.002 190 N CA -0.288 52.721 53.050 -0.068 0.000 0.910 190 N CB 2.741 41.196 38.487 -0.054 0.000 1.244 190 N HN -0.227 nan 8.380 nan 0.000 0.492 191 V N 4.057 123.763 119.914 -0.346 0.000 2.446 191 V HA 0.128 4.236 4.120 -0.020 0.000 0.276 191 V C -1.746 173.997 176.094 -0.586 0.000 1.030 191 V CA -0.891 61.028 62.300 -0.634 0.000 1.033 191 V CB 0.096 31.510 31.823 -0.682 0.000 0.993 191 V HN 0.475 nan 8.190 nan 0.000 0.477 192 P HA 0.221 nan 4.420 nan 0.000 0.272 192 P C -2.043 175.023 177.300 -0.390 0.000 1.223 192 P CA -1.427 61.339 63.100 -0.557 0.000 0.784 192 P CB 0.157 31.440 31.700 -0.695 0.000 0.923 193 P HA -0.237 nan 4.420 nan 0.000 0.216 193 P C 1.197 178.410 177.300 -0.145 0.000 1.153 193 P CA 1.978 64.987 63.100 -0.152 0.000 0.858 193 P CB -0.361 31.277 31.700 -0.104 0.000 0.789 194 A N -0.226 122.494 122.820 -0.168 0.000 2.076 194 A HA -0.185 4.123 4.320 -0.020 0.000 0.220 194 A C 1.829 179.337 177.584 -0.126 0.000 1.160 194 A CA 1.501 53.464 52.037 -0.124 0.000 0.653 194 A CB -0.745 18.185 19.000 -0.115 0.000 0.801 194 A HN 0.133 nan 8.150 nan 0.000 0.455 195 E N -0.498 119.566 120.200 -0.226 0.000 2.472 195 E HA 0.017 4.355 4.350 -0.020 0.000 0.196 195 E C 1.301 177.825 176.600 -0.126 0.000 1.033 195 E CA 0.169 56.456 56.400 -0.187 0.000 0.886 195 E CB -0.156 29.308 29.700 -0.392 0.000 0.944 195 E HN 0.751 nan 8.360 nan 0.000 0.492 196 E N 1.618 121.752 120.200 -0.111 0.000 2.171 196 E HA -0.227 4.112 4.350 -0.020 0.000 0.197 196 E C 1.907 178.527 176.600 0.034 0.000 0.997 196 E CA 1.512 57.900 56.400 -0.020 0.000 0.810 196 E CB -0.107 29.587 29.700 -0.010 0.000 0.738 196 E HN 0.288 nan 8.360 nan 0.000 0.467 197 K N 0.167 120.581 120.400 0.022 0.000 2.218 197 K HA -0.180 4.129 4.320 -0.020 0.000 0.205 197 K C 1.100 177.736 176.600 0.060 0.000 1.046 197 K CA 1.883 58.198 56.287 0.047 0.000 0.933 197 K CB -0.232 32.288 32.500 0.035 0.000 0.728 197 K HN 0.063 nan 8.250 nan 0.000 0.454 198 N N -0.629 118.103 118.700 0.053 0.000 2.236 198 N HA 0.022 4.750 4.740 -0.020 0.000 0.196 198 N C -0.910 174.655 175.510 0.092 0.000 1.114 198 N CA -0.383 52.704 53.050 0.062 0.000 0.859 198 N CB 0.284 38.804 38.487 0.056 0.000 0.982 198 N HN 0.218 nan 8.380 nan 0.000 0.493 199 Y N 2.039 122.281 120.300 -0.096 0.000 2.539 199 Y HA 0.347 4.888 4.550 -0.016 0.000 0.352 199 Y C 0.363 176.190 175.900 -0.122 0.000 1.004 199 Y CA -1.359 56.643 58.100 -0.164 0.000 1.278 199 Y CB 0.250 38.537 38.460 -0.289 0.000 1.136 199 Y HN -0.001 nan 8.280 nan 0.000 0.528 200 A N 6.040 128.942 122.820 0.136 0.000 2.406 200 A HA 0.078 4.386 4.320 -0.020 0.000 0.243 200 A C -1.202 176.434 177.584 0.085 0.000 1.082 200 A CA -0.222 51.864 52.037 0.080 0.000 0.786 200 A CB 0.345 19.322 19.000 -0.039 0.000 1.029 200 A HN 0.929 nan 8.150 nan 0.000 0.495 201 W N -0.215 121.122 121.300 0.062 0.000 2.449 201 W HA 0.518 5.175 4.660 -0.005 0.000 0.331 201 W C 0.772 177.009 176.519 -0.471 0.000 1.119 201 W CA 0.329 57.515 57.345 -0.265 0.000 1.240 201 W CB 1.470 30.598 29.460 -0.552 0.000 1.251 201 W HN 0.936 nan 8.180 nan 0.000 0.576 202 G N 1.017 109.621 108.800 -0.326 0.000 2.477 202 G HA2 0.524 4.472 3.960 -0.020 0.000 0.304 202 G HA3 0.524 4.472 3.960 -0.020 0.000 0.304 202 G C -2.166 172.342 174.900 -0.654 0.000 1.175 202 G CA -0.433 44.202 45.100 -0.775 0.000 0.907 202 G HN 0.413 nan 8.290 nan 0.000 0.509 203 Y N -0.435 119.779 120.300 -0.143 0.000 2.361 203 Y HA 0.542 5.079 4.550 -0.023 0.000 0.337 203 Y C 0.412 176.302 175.900 -0.016 0.000 0.965 203 Y CA -0.805 57.264 58.100 -0.051 0.000 1.091 203 Y CB 2.366 40.800 38.460 -0.043 0.000 1.182 203 Y HN 0.499 nan 8.280 nan 0.000 0.450 204 R N 3.029 123.581 120.500 0.088 0.000 2.451 204 R HA 0.290 4.618 4.340 -0.020 0.000 0.307 204 R C -0.578 175.762 176.300 0.066 0.000 0.965 204 R CA -0.284 55.860 56.100 0.073 0.000 0.865 204 R CB 0.636 30.965 30.300 0.049 0.000 1.174 204 R HN 0.908 nan 8.270 nan 0.000 0.455 205 E N 2.752 122.991 120.200 0.065 0.000 2.586 205 E HA -0.270 4.069 4.350 -0.020 0.000 0.259 205 E C 0.488 177.116 176.600 0.047 0.000 1.107 205 E CA 0.869 57.296 56.400 0.045 0.000 0.754 205 E CB -1.232 28.486 29.700 0.030 0.000 1.335 205 E HN 1.195 nan 8.360 nan 0.000 0.411 206 G N -0.482 108.367 108.800 0.081 0.000 2.199 206 G HA2 -0.316 3.632 3.960 -0.020 0.000 0.254 206 G HA3 -0.316 3.632 3.960 -0.020 0.000 0.254 206 G C 0.152 175.132 174.900 0.134 0.000 0.982 206 G CA 0.709 45.862 45.100 0.088 0.000 0.632 206 G HN 0.113 nan 8.290 nan 0.000 0.529 207 K N 0.804 121.257 120.400 0.089 0.000 2.159 207 K HA 0.749 5.057 4.320 -0.020 0.000 0.266 207 K C 0.419 176.950 176.600 -0.115 0.000 0.975 207 K CA 0.038 56.325 56.287 0.000 0.000 0.865 207 K CB 1.642 34.117 32.500 -0.041 0.000 1.087 207 K HN 0.677 nan 8.250 nan 0.000 0.446 208 A N 2.389 125.022 122.820 -0.312 0.000 2.454 208 A HA 0.441 4.749 4.320 -0.020 0.000 0.260 208 A C 0.133 177.493 177.584 -0.374 0.000 1.106 208 A CA -0.398 51.223 52.037 -0.694 0.000 0.780 208 A CB -0.135 18.255 19.000 -1.015 0.000 1.044 208 A HN 0.540 nan 8.150 nan 0.000 0.498 209 V N 0.908 120.744 119.914 -0.130 0.000 3.087 209 V HA 0.683 4.791 4.120 -0.020 0.000 0.306 209 V C -0.781 175.435 176.094 0.204 0.000 1.187 209 V CA -0.830 61.524 62.300 0.089 0.000 0.999 209 V CB 1.255 33.110 31.823 0.054 0.000 1.049 209 V HN 0.971 nan 8.190 nan 0.000 0.431 210 H N 0.506 119.708 119.070 0.221 0.000 2.679 210 H HA 0.697 5.244 4.556 -0.016 0.000 0.367 210 H C -0.472 174.943 175.328 0.146 0.000 1.162 210 H CA -0.928 55.176 56.048 0.093 0.000 1.181 210 H CB 2.296 31.960 29.762 -0.164 0.000 1.693 210 H HN 0.817 nan 8.280 nan 0.000 0.538 211 V N 2.708 122.800 119.914 0.297 0.000 2.788 211 V HA 0.015 4.123 4.120 -0.020 0.000 0.307 211 V C 0.092 176.301 176.094 0.191 0.000 1.069 211 V CA 0.331 62.764 62.300 0.221 0.000 1.173 211 V CB 0.706 32.662 31.823 0.221 0.000 0.925 211 V HN 0.851 nan 8.190 nan 0.000 0.492 212 S N 6.649 122.446 115.700 0.161 0.000 2.654 212 S HA 0.715 5.174 4.470 -0.020 0.000 0.283 212 S C -2.555 172.131 174.600 0.142 0.000 1.180 212 S CA -1.286 56.995 58.200 0.134 0.000 1.021 212 S CB 1.227 64.489 63.200 0.103 0.000 1.018 212 S HN 0.750 nan 8.310 nan 0.000 0.532 213 P HA 0.528 nan 4.420 nan 0.000 0.269 213 P C -0.071 177.286 177.300 0.095 0.000 1.209 213 P CA -0.067 63.083 63.100 0.085 0.000 0.776 213 P CB 0.428 32.157 31.700 0.048 0.000 0.876 214 G N -0.073 108.778 108.800 0.085 0.000 2.677 214 G HA2 0.574 4.522 3.960 -0.020 0.000 0.291 214 G HA3 0.574 4.522 3.960 -0.020 0.000 0.291 214 G C -1.507 173.397 174.900 0.006 0.000 1.435 214 G CA -0.574 44.579 45.100 0.087 0.000 0.826 214 G HN 0.550 nan 8.290 nan 0.000 0.491 215 A N 0.195 123.007 122.820 -0.013 0.000 2.477 215 A HA 0.583 4.891 4.320 -0.020 0.000 0.246 215 A C 1.360 178.891 177.584 -0.088 0.000 1.078 215 A CA 0.186 52.191 52.037 -0.054 0.000 0.770 215 A CB -0.267 18.696 19.000 -0.062 0.000 1.011 215 A HN 1.715 nan 8.150 nan 0.000 0.494 216 L N 0.354 121.493 121.223 -0.140 0.000 4.179 216 L HA -0.325 4.004 4.340 -0.020 0.000 0.418 216 L C 1.181 177.826 176.870 -0.374 0.000 1.168 216 L CA 0.709 55.415 54.840 -0.224 0.000 0.972 216 L CB -1.773 40.214 42.059 -0.119 0.000 2.005 216 L HN 1.014 nan 8.230 nan 0.000 0.935 217 D N 0.166 120.312 120.400 -0.424 0.000 2.117 217 D HA -0.138 4.490 4.640 -0.020 0.000 0.197 217 D C 1.970 177.863 176.300 -0.677 0.000 0.987 217 D CA 1.418 54.907 54.000 -0.852 0.000 0.829 217 D CB -0.103 40.390 40.800 -0.511 0.000 0.961 217 D HN 0.432 nan 8.370 nan 0.000 0.460 218 A N 0.839 123.428 122.820 -0.386 0.000 1.883 218 A HA -0.236 4.072 4.320 -0.020 0.000 0.217 218 A C 2.113 179.528 177.584 -0.281 0.000 1.186 218 A CA 2.036 53.936 52.037 -0.227 0.000 0.624 218 A CB -0.721 18.227 19.000 -0.088 0.000 0.822 218 A HN 0.233 nan 8.150 nan 0.000 0.444 219 E N -0.396 119.436 120.200 -0.613 0.000 2.208 219 E HA 0.136 4.474 4.350 -0.020 0.000 0.193 219 E C 1.936 178.395 176.600 -0.235 0.000 0.988 219 E CA 1.194 57.203 56.400 -0.653 0.000 0.828 219 E CB -0.227 28.953 29.700 -0.866 0.000 0.763 219 E HN 0.605 nan 8.360 nan 0.000 0.478 220 A N -0.344 122.319 122.820 -0.261 0.000 1.993 220 A HA 0.102 4.410 4.320 -0.020 0.000 0.207 220 A C 0.889 178.522 177.584 0.082 0.000 1.224 220 A CA 0.633 52.630 52.037 -0.066 0.000 0.749 220 A CB 0.029 19.033 19.000 0.006 0.000 0.884 220 A HN 0.398 nan 8.150 nan 0.000 0.467 221 Y N -4.116 116.215 120.300 0.051 0.000 3.022 221 Y HA 0.457 4.995 4.550 -0.020 0.000 0.275 221 Y C 0.948 176.881 175.900 0.054 0.000 1.071 221 Y CA -0.501 57.644 58.100 0.075 0.000 1.276 221 Y CB -0.476 38.034 38.460 0.084 0.000 1.325 221 Y HN 0.002 nan 8.280 nan 0.000 0.594 222 G N 0.829 109.591 108.800 -0.064 0.000 3.042 222 G HA2 0.318 4.266 3.960 -0.020 0.000 0.212 222 G HA3 0.318 4.266 3.960 -0.020 0.000 0.212 222 G C -0.124 174.775 174.900 -0.002 0.000 1.166 222 G CA 0.140 45.233 45.100 -0.012 0.000 0.767 222 G HN 0.115 nan 8.290 nan 0.000 0.546 223 V N 0.605 120.521 119.914 0.005 0.000 2.583 223 V HA 0.370 4.479 4.120 -0.020 0.000 0.287 223 V C -0.208 175.823 176.094 -0.106 0.000 1.051 223 V CA -0.298 61.957 62.300 -0.075 0.000 1.010 223 V CB 1.368 33.098 31.823 -0.156 0.000 0.988 223 V HN 0.141 nan 8.190 nan 0.000 0.478 224 K N 2.530 122.827 120.400 -0.172 0.000 2.259 224 K HA 0.794 5.102 4.320 -0.020 0.000 0.252 224 K C -0.483 176.011 176.600 -0.176 0.000 0.936 224 K CA -0.209 55.970 56.287 -0.180 0.000 0.810 224 K CB 2.014 34.319 32.500 -0.325 0.000 1.143 224 K HN 0.717 nan 8.250 nan 0.000 0.427 225 S N 0.101 115.759 115.700 -0.071 0.000 2.656 225 S HA 0.631 5.089 4.470 -0.020 0.000 0.273 225 S C -1.173 173.488 174.600 0.102 0.000 1.168 225 S CA -0.695 57.459 58.200 -0.077 0.000 0.817 225 S CB 0.911 64.029 63.200 -0.135 0.000 1.146 225 S HN 0.679 nan 8.310 nan 0.000 0.475 226 T N 0.100 114.700 114.554 0.077 0.000 2.912 226 T HA 0.531 4.869 4.350 -0.020 0.000 0.280 226 T C 1.197 175.985 174.700 0.146 0.000 0.989 226 T CA -0.528 61.661 62.100 0.148 0.000 0.995 226 T CB 0.847 69.742 68.868 0.044 0.000 1.077 226 T HN 0.460 nan 8.240 nan 0.000 0.531 227 I N 0.533 121.198 120.570 0.158 0.000 2.493 227 I HA -0.011 4.147 4.170 -0.020 0.000 0.254 227 I C 2.291 178.504 176.117 0.162 0.000 1.160 227 I CA 1.367 62.767 61.300 0.166 0.000 1.445 227 I CB -0.594 37.521 38.000 0.192 0.000 1.086 227 I HN 0.814 nan 8.210 nan 0.000 0.433 228 E N 0.069 120.250 120.200 -0.032 0.000 2.047 228 E HA -0.215 4.124 4.350 -0.020 0.000 0.191 228 E C 1.667 178.326 176.600 0.097 0.000 0.987 228 E CA 1.439 57.815 56.400 -0.040 0.000 0.799 228 E CB -0.135 29.426 29.700 -0.231 0.000 0.752 228 E HN 0.472 nan 8.360 nan 0.000 0.449 229 D N 0.097 120.530 120.400 0.054 0.000 2.144 229 D HA -0.121 4.508 4.640 -0.020 0.000 0.200 229 D C 1.814 178.217 176.300 0.172 0.000 0.978 229 D CA 0.893 54.932 54.000 0.064 0.000 0.833 229 D CB -0.006 40.760 40.800 -0.056 0.000 0.961 229 D HN 0.079 nan 8.370 nan 0.000 0.470 230 M N 0.258 119.977 119.600 0.199 0.000 2.229 230 M HA 0.017 4.485 4.480 -0.020 0.000 0.264 230 M C 2.190 178.665 176.300 0.291 0.000 1.063 230 M CA 0.619 56.099 55.300 0.299 0.000 1.114 230 M CB -1.034 31.722 32.600 0.260 0.000 1.387 230 M HN -0.025 nan 8.290 nan 0.000 0.420 231 A N -0.182 122.786 122.820 0.246 0.000 1.930 231 A HA -0.175 4.133 4.320 -0.020 0.000 0.217 231 A C 2.382 180.038 177.584 0.119 0.000 1.175 231 A CA 1.729 53.871 52.037 0.175 0.000 0.627 231 A CB -0.659 18.475 19.000 0.222 0.000 0.815 231 A HN 0.463 nan 8.150 nan 0.000 0.443 232 R N -1.335 119.261 120.500 0.161 0.000 2.092 232 R HA -0.151 4.177 4.340 -0.020 0.000 0.231 232 R C 2.120 178.528 176.300 0.180 0.000 1.119 232 R CA 1.416 57.593 56.100 0.127 0.000 0.970 232 R CB -0.357 30.019 30.300 0.128 0.000 0.864 232 R HN 0.840 nan 8.270 nan 0.000 0.440 233 W N 0.418 121.742 121.300 0.041 0.000 2.381 233 W HA -0.172 4.477 4.660 -0.019 0.000 0.301 233 W C 1.338 177.815 176.519 -0.070 0.000 1.205 233 W CA 1.027 58.396 57.345 0.041 0.000 1.285 233 W CB -0.025 29.506 29.460 0.119 0.000 1.133 233 W HN -0.048 nan 8.180 nan 0.000 0.521 234 V N 1.675 121.540 119.914 -0.083 0.000 2.295 234 V HA -0.356 3.753 4.120 -0.020 0.000 0.246 234 V C 2.441 178.208 176.094 -0.545 0.000 1.049 234 V CA 2.395 64.442 62.300 -0.421 0.000 1.024 234 V CB -1.121 30.572 31.823 -0.217 0.000 0.648 234 V HN 0.239 nan 8.190 nan 0.000 0.447 235 Q N -0.064 119.560 119.800 -0.293 0.000 2.112 235 Q HA -0.217 4.111 4.340 -0.020 0.000 0.206 235 Q C 2.448 178.261 176.000 -0.312 0.000 0.987 235 Q CA 2.103 57.743 55.803 -0.271 0.000 0.858 235 Q CB -0.368 28.283 28.738 -0.145 0.000 0.905 235 Q HN 0.608 nan 8.270 nan 0.000 0.420 236 S N 0.879 116.419 115.700 -0.266 0.000 2.382 236 S HA -0.104 4.354 4.470 -0.020 0.000 0.228 236 S C 1.511 175.867 174.600 -0.407 0.000 1.027 236 S CA 1.028 59.080 58.200 -0.247 0.000 0.991 236 S CB -0.182 62.953 63.200 -0.108 0.000 0.823 236 S HN 0.371 nan 8.310 nan 0.000 0.469 237 N N 0.902 119.190 118.700 -0.688 0.000 2.416 237 N HA 0.161 4.889 4.740 -0.020 0.000 0.177 237 N C 1.572 176.592 175.510 -0.816 0.000 1.036 237 N CA 0.398 52.955 53.050 -0.822 0.000 0.901 237 N CB -0.078 37.695 38.487 -1.190 0.000 0.976 237 N HN 0.333 nan 8.380 nan 0.000 0.444 238 L N 0.693 121.410 121.223 -0.844 0.000 2.072 238 L HA -0.033 4.296 4.340 -0.020 0.000 0.205 238 L C 0.403 177.088 176.870 -0.308 0.000 1.079 238 L CA 1.181 55.683 54.840 -0.563 0.000 0.752 238 L CB 0.113 41.882 42.059 -0.482 0.000 0.906 238 L HN -0.063 nan 8.230 nan 0.000 0.436 239 K N -0.159 120.076 120.400 -0.275 0.000 2.679 239 K HA 0.201 4.509 4.320 -0.020 0.000 0.188 239 K C -1.907 174.600 176.600 -0.156 0.000 1.055 239 K CA -1.260 54.918 56.287 -0.181 0.000 1.006 239 K CB 1.233 33.643 32.500 -0.150 0.000 1.317 239 K HN -0.067 nan 8.250 nan 0.000 0.584 240 P HA -0.158 nan 4.420 nan 0.000 0.222 240 P C 1.034 178.290 177.300 -0.073 0.000 1.147 240 P CA 0.917 63.951 63.100 -0.110 0.000 0.790 240 P CB 0.260 31.903 31.700 -0.096 0.000 0.780 241 L N -0.299 120.880 121.223 -0.072 0.000 2.353 241 L HA -0.121 4.207 4.340 -0.020 0.000 0.220 241 L C 1.768 178.609 176.870 -0.049 0.000 1.133 241 L CA 1.203 56.010 54.840 -0.054 0.000 0.798 241 L CB -0.908 41.118 42.059 -0.054 0.000 0.922 241 L HN -0.077 nan 8.230 nan 0.000 0.445 242 D N 0.001 120.366 120.400 -0.057 0.000 2.323 242 D HA 0.108 4.736 4.640 -0.020 0.000 0.209 242 D C 0.884 177.163 176.300 -0.035 0.000 0.973 242 D CA 0.473 54.444 54.000 -0.048 0.000 0.874 242 D CB 0.139 40.904 40.800 -0.057 0.000 0.930 242 D HN 0.225 nan 8.370 nan 0.000 0.521 243 I N 1.967 122.517 120.570 -0.033 0.000 2.533 243 I HA -0.023 4.135 4.170 -0.020 0.000 0.284 243 I C 1.403 177.513 176.117 -0.011 0.000 1.109 243 I CA -0.227 61.064 61.300 -0.016 0.000 1.412 243 I CB 0.713 38.708 38.000 -0.009 0.000 1.396 243 I HN -0.122 nan 8.210 nan 0.000 0.543 244 N N 4.484 123.180 118.700 -0.006 0.000 2.207 244 N HA -0.079 4.649 4.740 -0.020 0.000 0.182 244 N C 0.165 175.673 175.510 -0.004 0.000 1.020 244 N CA 0.772 53.818 53.050 -0.006 0.000 0.858 244 N CB -0.008 38.476 38.487 -0.006 0.000 0.991 244 N HN 0.565 nan 8.380 nan 0.000 0.427 245 E N 1.799 122.000 120.200 0.001 0.000 2.292 245 E HA 0.049 4.387 4.350 -0.020 0.000 0.265 245 E C 0.841 177.443 176.600 0.003 0.000 1.093 245 E CA 0.120 56.521 56.400 0.002 0.000 0.922 245 E CB 0.667 30.371 29.700 0.007 0.000 1.001 245 E HN 0.188 nan 8.360 nan 0.000 0.444 246 K N 1.420 121.820 120.400 -0.000 0.000 2.009 246 K HA -0.196 4.113 4.320 -0.020 0.000 0.210 246 K C 1.979 178.583 176.600 0.006 0.000 1.049 246 K CA 1.966 58.253 56.287 0.000 0.000 0.929 246 K CB -0.369 32.130 32.500 -0.002 0.000 0.714 246 K HN 0.611 nan 8.250 nan 0.000 0.440 247 T N 0.429 114.987 114.554 0.006 0.000 2.833 247 T HA -0.120 4.218 4.350 -0.020 0.000 0.269 247 T C 1.878 176.591 174.700 0.022 0.000 1.054 247 T CA 0.928 63.035 62.100 0.011 0.000 1.135 247 T CB -0.219 68.651 68.868 0.004 0.000 0.869 247 T HN 0.059 nan 8.240 nan 0.000 0.466 248 L N 1.110 122.347 121.223 0.023 0.000 2.109 248 L HA 0.116 4.444 4.340 -0.020 0.000 0.207 248 L C 2.779 179.674 176.870 0.042 0.000 1.086 248 L CA 1.745 56.611 54.840 0.043 0.000 0.760 248 L CB -0.971 41.117 42.059 0.049 0.000 0.910 248 L HN 0.400 nan 8.230 nan 0.000 0.437 249 Q N -0.971 118.842 119.800 0.021 0.000 2.084 249 Q HA -0.285 4.044 4.340 -0.020 0.000 0.202 249 Q C 2.293 178.299 176.000 0.010 0.000 0.978 249 Q CA 2.052 57.858 55.803 0.006 0.000 0.844 249 Q CB -0.187 28.548 28.738 -0.005 0.000 0.898 249 Q HN 0.698 nan 8.270 nan 0.000 0.426 250 Q N -0.801 119.010 119.800 0.018 0.000 2.079 250 Q HA -0.110 4.219 4.340 -0.020 0.000 0.200 250 Q C 1.958 177.986 176.000 0.047 0.000 0.974 250 Q CA 1.350 57.168 55.803 0.024 0.000 0.840 250 Q CB -0.277 28.475 28.738 0.024 0.000 0.898 250 Q HN 0.560 nan 8.270 nan 0.000 0.430 251 G N 0.979 109.815 108.800 0.060 0.000 2.440 251 G HA2 -0.245 3.703 3.960 -0.020 0.000 0.218 251 G HA3 -0.245 3.703 3.960 -0.020 0.000 0.218 251 G C 1.386 176.356 174.900 0.117 0.000 1.154 251 G CA 0.768 45.924 45.100 0.093 0.000 0.767 251 G HN 0.340 nan 8.290 nan 0.000 0.552 252 I N 0.213 120.836 120.570 0.090 0.000 2.252 252 I HA -0.201 3.957 4.170 -0.020 0.000 0.245 252 I C 3.033 179.188 176.117 0.063 0.000 1.102 252 I CA 1.150 62.495 61.300 0.075 0.000 1.385 252 I CB -0.255 37.738 38.000 -0.013 0.000 1.064 252 I HN 0.276 nan 8.210 nan 0.000 0.414 253 Q N 0.450 120.270 119.800 0.034 0.000 2.124 253 Q HA -0.171 4.158 4.340 -0.020 0.000 0.202 253 Q C 2.352 178.386 176.000 0.056 0.000 0.977 253 Q CA 1.287 57.101 55.803 0.019 0.000 0.850 253 Q CB -0.103 28.634 28.738 -0.001 0.000 0.901 253 Q HN 0.525 nan 8.270 nan 0.000 0.429 254 L N 0.116 121.396 121.223 0.095 0.000 2.141 254 L HA -0.133 4.195 4.340 -0.020 0.000 0.209 254 L C 2.416 179.430 176.870 0.241 0.000 1.094 254 L CA 0.740 55.671 54.840 0.151 0.000 0.763 254 L CB -0.501 41.657 42.059 0.164 0.000 0.908 254 L HN 0.210 nan 8.230 nan 0.000 0.437 255 A N -0.764 122.199 122.820 0.239 0.000 2.067 255 A HA -0.191 4.117 4.320 -0.020 0.000 0.219 255 A C 2.067 179.868 177.584 0.362 0.000 1.158 255 A CA 1.198 53.431 52.037 0.326 0.000 0.661 255 A CB -0.254 18.978 19.000 0.386 0.000 0.801 255 A HN 0.485 nan 8.150 nan 0.000 0.452 256 Q N -0.043 119.887 119.800 0.217 0.000 2.280 256 Q HA 0.182 4.511 4.340 -0.020 0.000 0.201 256 Q C -0.089 175.925 176.000 0.023 0.000 0.890 256 Q CA -0.319 55.551 55.803 0.111 0.000 0.947 256 Q CB 0.358 29.087 28.738 -0.014 0.000 1.081 256 Q HN 0.506 nan 8.270 nan 0.000 0.502 257 S N 0.801 116.492 115.700 -0.015 0.000 2.585 257 S HA 0.230 4.688 4.470 -0.020 0.000 0.273 257 S C 0.059 174.449 174.600 -0.349 0.000 1.339 257 S CA -0.202 57.836 58.200 -0.271 0.000 1.028 257 S CB 0.600 63.504 63.200 -0.492 0.000 0.906 257 S HN 0.226 nan 8.310 nan 0.000 0.528 258 R N 1.455 121.728 120.500 -0.379 0.000 2.204 258 R HA 0.242 4.570 4.340 -0.020 0.000 0.341 258 R C -0.372 175.744 176.300 -0.308 0.000 1.035 258 R CA -0.119 55.869 56.100 -0.187 0.000 0.887 258 R CB 0.382 30.559 30.300 -0.205 0.000 1.114 258 R HN 0.684 nan 8.270 nan 0.000 0.473 259 Y N 0.702 121.001 120.300 -0.001 0.000 2.479 259 Y HA 0.137 4.675 4.550 -0.020 0.000 0.283 259 Y C 0.147 175.722 175.900 -0.542 0.000 1.109 259 Y CA 0.351 58.287 58.100 -0.274 0.000 1.239 259 Y CB 0.522 38.842 38.460 -0.233 0.000 1.108 259 Y HN 0.462 nan 8.280 nan 0.000 0.548 260 W N -0.347 121.120 121.300 0.278 0.000 3.083 260 W HA 0.574 5.223 4.660 -0.019 0.000 0.333 260 W C -0.896 175.737 176.519 0.191 0.000 1.217 260 W CA -1.028 56.440 57.345 0.204 0.000 1.170 260 W CB 1.102 30.665 29.460 0.172 0.000 1.437 260 W HN -0.464 nan 8.180 nan 0.000 0.557 261 Q N 1.235 121.241 119.800 0.343 0.000 2.356 261 Q HA 0.630 4.958 4.340 -0.020 0.000 0.270 261 Q C -1.306 174.718 176.000 0.039 0.000 1.058 261 Q CA -0.467 55.373 55.803 0.062 0.000 0.802 261 Q CB 2.419 31.142 28.738 -0.025 0.000 1.303 261 Q HN 0.449 nan 8.270 nan 0.000 0.444 262 T N 2.717 117.239 114.554 -0.053 0.000 2.985 262 T HA 0.597 4.935 4.350 -0.020 0.000 0.315 262 T C 0.336 174.988 174.700 -0.080 0.000 1.001 262 T CA 0.752 62.834 62.100 -0.030 0.000 1.016 262 T CB 0.502 69.379 68.868 0.015 0.000 0.993 262 T HN 1.046 nan 8.240 nan 0.000 0.454 263 G N 5.064 113.816 108.800 -0.080 0.000 2.565 263 G HA2 -0.243 3.705 3.960 -0.020 0.000 0.295 263 G HA3 -0.243 3.705 3.960 -0.020 0.000 0.295 263 G C 0.234 175.051 174.900 -0.138 0.000 1.165 263 G CA 0.559 45.610 45.100 -0.082 0.000 0.977 263 G HN 0.674 nan 8.290 nan 0.000 0.546 264 D N 0.962 121.289 120.400 -0.122 0.000 2.363 264 D HA 0.212 4.840 4.640 -0.020 0.000 0.214 264 D C 1.042 177.233 176.300 -0.181 0.000 1.093 264 D CA 0.113 54.029 54.000 -0.139 0.000 0.837 264 D CB 0.323 41.090 40.800 -0.056 0.000 0.948 264 D HN 0.374 nan 8.370 nan 0.000 0.507 265 M N 0.735 120.217 119.600 -0.197 0.000 2.472 265 M HA 0.312 4.780 4.480 -0.020 0.000 0.331 265 M C -1.651 174.509 176.300 -0.233 0.000 1.170 265 M CA -0.460 54.797 55.300 -0.073 0.000 1.009 265 M CB 1.552 34.205 32.600 0.088 0.000 1.672 265 M HN -0.216 nan 8.290 nan 0.000 0.453 266 Y N 1.645 122.062 120.300 0.196 0.000 2.409 266 Y HA 0.396 4.934 4.550 -0.020 0.000 0.343 266 Y C -0.322 175.739 175.900 0.268 0.000 0.973 266 Y CA -0.690 57.533 58.100 0.205 0.000 1.064 266 Y CB 1.654 40.199 38.460 0.142 0.000 1.207 266 Y HN 0.592 nan 8.280 nan 0.000 0.452 267 Q N 1.936 122.016 119.800 0.467 0.000 2.296 267 Q HA 0.570 4.898 4.340 -0.020 0.000 0.257 267 Q C -0.036 176.254 176.000 0.485 0.000 0.942 267 Q CA -0.196 55.882 55.803 0.458 0.000 0.939 267 Q CB 1.166 30.190 28.738 0.477 0.000 1.198 267 Q HN 0.894 nan 8.270 nan 0.000 0.429 268 G N 2.787 111.842 108.800 0.425 0.000 2.782 268 G HA2 0.482 4.430 3.960 -0.020 0.000 0.201 268 G HA3 0.482 4.430 3.960 -0.020 0.000 0.201 268 G C -0.930 174.145 174.900 0.292 0.000 1.374 268 G CA -0.806 44.569 45.100 0.457 0.000 1.039 268 G HN 0.588 nan 8.290 nan 0.000 0.576 269 L N 1.207 122.576 121.223 0.244 0.000 2.287 269 L HA 0.457 4.785 4.340 -0.020 0.000 0.280 269 L C 1.294 178.202 176.870 0.064 0.000 1.055 269 L CA 0.461 55.309 54.840 0.014 0.000 0.863 269 L CB 0.446 42.511 42.059 0.010 0.000 1.245 269 L HN 1.055 nan 8.230 nan 0.000 0.432 270 G N 2.020 110.827 108.800 0.012 0.000 4.365 270 G HA2 -0.290 3.659 3.960 -0.020 0.000 0.214 270 G HA3 -0.290 3.659 3.960 -0.020 0.000 0.214 270 G C -0.037 174.894 174.900 0.052 0.000 1.450 270 G CA -0.303 44.794 45.100 -0.006 0.000 0.937 270 G HN 0.482 nan 8.290 nan 0.000 0.625 271 W N 2.325 123.734 121.300 0.183 0.000 2.137 271 W HA 0.582 5.231 4.660 -0.019 0.000 0.344 271 W C 0.840 177.484 176.519 0.209 0.000 1.286 271 W CA -0.061 57.383 57.345 0.166 0.000 1.240 271 W CB 0.389 29.917 29.460 0.115 0.000 1.141 271 W HN 0.354 nan 8.180 nan 0.000 0.579 272 E N 1.185 121.703 120.200 0.530 0.000 2.288 272 E HA 0.585 4.923 4.350 -0.020 0.000 0.268 272 E C -0.889 176.015 176.600 0.507 0.000 0.885 272 E CA -1.147 55.543 56.400 0.483 0.000 0.767 272 E CB 1.872 31.837 29.700 0.442 0.000 1.220 272 E HN 0.163 nan 8.360 nan 0.000 0.427 273 M N 1.621 121.479 119.600 0.429 0.000 2.593 273 M HA 0.512 4.980 4.480 -0.020 0.000 0.290 273 M C -1.588 174.954 176.300 0.402 0.000 1.244 273 M CA -0.409 55.093 55.300 0.337 0.000 0.857 273 M CB 1.747 34.464 32.600 0.195 0.000 1.738 273 M HN 0.312 nan 8.290 nan 0.000 0.461 274 L N 0.196 121.622 121.223 0.337 0.000 2.393 274 L HA 0.540 4.868 4.340 -0.020 0.000 0.260 274 L C -0.869 176.182 176.870 0.302 0.000 1.002 274 L CA -0.681 54.359 54.840 0.335 0.000 0.818 274 L CB 1.958 44.128 42.059 0.186 0.000 1.369 274 L HN 0.550 nan 8.230 nan 0.000 0.412 275 D N 1.020 121.589 120.400 0.282 0.000 2.424 275 D HA -0.004 4.625 4.640 -0.020 0.000 0.244 275 D C -0.978 175.467 176.300 0.241 0.000 1.134 275 D CA 0.211 54.337 54.000 0.210 0.000 0.881 275 D CB 1.228 42.121 40.800 0.156 0.000 1.191 275 D HN 0.359 nan 8.370 nan 0.000 0.445 276 W N 4.834 126.187 121.300 0.088 0.000 2.469 276 W HA 0.290 4.938 4.660 -0.020 0.000 0.320 276 W C -2.355 174.207 176.519 0.072 0.000 1.086 276 W CA -1.830 55.579 57.345 0.108 0.000 1.211 276 W CB 1.241 30.779 29.460 0.131 0.000 1.298 276 W HN 0.240 nan 8.180 nan 0.000 0.525 277 P HA 0.265 nan 4.420 nan 0.000 0.274 277 P C -0.984 176.015 177.300 -0.501 0.000 1.237 277 P CA 0.077 62.476 63.100 -1.168 0.000 0.793 277 P CB 1.809 32.950 31.700 -0.932 0.000 0.977 278 V N -1.420 118.208 119.914 -0.476 0.000 2.969 278 V HA 0.479 4.587 4.120 -0.020 0.000 0.304 278 V C -0.525 175.414 176.094 -0.259 0.000 1.192 278 V CA -1.193 60.960 62.300 -0.245 0.000 0.962 278 V CB 1.657 33.386 31.823 -0.158 0.000 1.045 278 V HN 0.765 nan 8.190 nan 0.000 0.428 279 N N 3.631 122.131 118.700 -0.333 0.000 2.524 279 N HA 0.427 5.155 4.740 -0.020 0.000 0.283 279 N C -1.796 173.286 175.510 -0.713 0.000 1.142 279 N CA -1.667 51.048 53.050 -0.558 0.000 0.984 279 N CB 1.741 39.976 38.487 -0.421 0.000 1.155 279 N HN 0.472 nan 8.380 nan 0.000 0.467 280 P HA -0.159 nan 4.420 nan 0.000 0.217 280 P C 1.062 178.103 177.300 -0.432 0.000 1.148 280 P CA 2.094 64.729 63.100 -0.776 0.000 0.828 280 P CB -0.393 30.821 31.700 -0.810 0.000 0.783 281 D N 0.110 120.277 120.400 -0.388 0.000 2.182 281 D HA -0.176 4.453 4.640 -0.020 0.000 0.201 281 D C 2.131 178.313 176.300 -0.196 0.000 0.986 281 D CA 1.632 55.486 54.000 -0.244 0.000 0.847 281 D CB -1.085 39.585 40.800 -0.215 0.000 0.942 281 D HN 0.208 nan 8.370 nan 0.000 0.467 282 S N -1.076 114.487 115.700 -0.228 0.000 2.436 282 S HA 0.138 4.596 4.470 -0.020 0.000 0.228 282 S C 0.963 175.481 174.600 -0.136 0.000 1.014 282 S CA 0.644 58.744 58.200 -0.166 0.000 0.950 282 S CB -0.590 62.506 63.200 -0.173 0.000 0.784 282 S HN 0.623 nan 8.310 nan 0.000 0.504 287 S N -0.063 115.669 115.700 0.053 0.000 2.496 287 S HA 0.755 5.213 4.470 -0.020 0.000 0.221 287 S C -0.323 174.286 174.600 0.016 0.000 1.260 287 S CA 1.110 59.353 58.200 0.072 0.000 1.181 287 S CB 0.145 63.469 63.200 0.207 0.000 1.136 287 S HN 1.105 nan 8.310 nan 0.000 0.467 288 D N 0.848 121.231 120.400 -0.028 0.000 3.703 288 D HA 0.857 5.485 4.640 -0.020 0.000 0.315 288 D C -0.374 175.885 176.300 -0.068 0.000 1.464 288 D CA 0.072 54.040 54.000 -0.054 0.000 0.982 288 D CB 0.442 41.215 40.800 -0.045 0.000 1.391 288 D HN 1.130 nan 8.370 nan 0.000 0.625 292 A N 2.146 124.971 122.820 0.007 0.000 2.139 292 A HA 0.633 4.941 4.320 -0.020 0.000 0.221 292 A C 1.205 178.807 177.584 0.029 0.000 1.159 292 A CA 2.558 54.603 52.037 0.015 0.000 0.662 292 A CB -0.530 18.483 19.000 0.021 0.000 0.796 292 A HN 2.803 nan 8.150 nan 0.000 0.463 293 L N -3.008 118.235 121.223 0.034 0.000 2.830 293 L HA 0.722 5.050 4.340 -0.020 0.000 0.259 293 L C -0.668 176.237 176.870 0.058 0.000 0.926 293 L CA -0.273 54.602 54.840 0.059 0.000 0.993 293 L CB 0.269 42.378 42.059 0.084 0.000 1.589 293 L HN 1.271 nan 8.230 nan 0.000 0.460 294 A N 2.412 125.268 122.820 0.060 0.000 2.357 294 A HA 1.051 5.359 4.320 -0.020 0.000 0.295 294 A C 0.179 177.801 177.584 0.063 0.000 1.121 294 A CA -0.042 52.025 52.037 0.049 0.000 0.742 294 A CB 1.084 20.095 19.000 0.018 0.000 1.181 294 A HN 2.792 nan 8.150 nan 0.000 0.454 295 A N 3.140 126.004 122.820 0.074 0.000 2.320 295 A HA 0.711 5.019 4.320 -0.020 0.000 0.287 295 A C 0.280 177.811 177.584 -0.088 0.000 1.181 295 A CA -0.276 51.778 52.037 0.028 0.000 0.831 295 A CB 0.257 19.324 19.000 0.113 0.000 1.102 295 A HN 0.791 nan 8.150 nan 0.000 0.513 296 R N 3.144 123.560 120.500 -0.141 0.000 2.532 296 R HA 0.442 4.770 4.340 -0.020 0.000 0.297 296 R C -2.916 173.267 176.300 -0.194 0.000 0.984 296 R CA -1.865 54.156 56.100 -0.131 0.000 0.884 296 R CB 2.467 32.733 30.300 -0.057 0.000 1.182 296 R HN 0.515 nan 8.270 nan 0.000 0.442 297 P HA 0.044 nan 4.420 nan 0.000 0.271 297 P C -0.539 176.707 177.300 -0.090 0.000 1.218 297 P CA -0.232 62.758 63.100 -0.184 0.000 0.780 297 P CB 1.004 32.618 31.700 -0.143 0.000 0.901 298 V N -2.335 117.544 119.914 -0.060 0.000 2.823 298 V HA 0.891 4.999 4.120 -0.020 0.000 0.312 298 V C -0.209 176.009 176.094 0.206 0.000 1.072 298 V CA -1.250 61.094 62.300 0.074 0.000 0.937 298 V CB 1.086 32.945 31.823 0.060 0.000 1.013 298 V HN 0.580 nan 8.190 nan 0.000 0.430 299 K N 1.625 122.178 120.400 0.256 0.000 2.159 299 K HA 0.921 5.229 4.320 -0.020 0.000 0.266 299 K C 0.130 176.938 176.600 0.346 0.000 0.975 299 K CA -0.326 56.107 56.287 0.244 0.000 0.865 299 K CB 1.367 33.949 32.500 0.137 0.000 1.087 299 K HN 2.080 nan 8.250 nan 0.000 0.446 300 A N 1.822 124.797 122.820 0.259 0.000 2.388 300 A HA 0.628 4.937 4.320 -0.020 0.000 0.257 300 A C -0.036 177.488 177.584 -0.100 0.000 1.095 300 A CA -0.415 51.571 52.037 -0.085 0.000 0.791 300 A CB -0.221 18.697 19.000 -0.138 0.000 1.029 300 A HN 0.770 nan 8.150 nan 0.000 0.489 301 I N 2.741 123.178 120.570 -0.222 0.000 2.307 301 I HA 0.195 4.354 4.170 -0.020 0.000 0.287 301 I C -0.272 175.746 176.117 -0.165 0.000 1.054 301 I CA 0.046 61.274 61.300 -0.120 0.000 1.218 301 I CB 1.019 38.962 38.000 -0.095 0.000 1.398 301 I HN 0.539 nan 8.210 nan 0.000 0.475 302 T N 6.431 120.923 114.554 -0.103 0.000 2.821 302 T HA 0.417 4.755 4.350 -0.020 0.000 0.307 302 T C -1.640 173.023 174.700 -0.062 0.000 1.034 302 T CA -0.987 61.061 62.100 -0.088 0.000 0.953 302 T CB 0.840 69.674 68.868 -0.057 0.000 0.968 302 T HN 0.456 nan 8.240 nan 0.000 0.462 303 P HA 0.491 nan 4.420 nan 0.000 0.280 303 P C -2.891 174.329 177.300 -0.135 0.000 1.272 303 P CA -1.922 61.124 63.100 -0.089 0.000 0.819 303 P CB 0.127 31.789 31.700 -0.064 0.000 1.122 304 P HA 0.004 nan 4.420 nan 0.000 0.266 304 P C -0.264 176.877 177.300 -0.265 0.000 1.195 304 P CA 0.312 63.226 63.100 -0.309 0.000 0.768 304 P CB -0.031 31.337 31.700 -0.553 0.000 0.838 305 T N 5.204 119.600 114.554 -0.263 0.000 2.851 305 T HA 0.246 4.585 4.350 -0.020 0.000 0.298 305 T C -2.052 172.513 174.700 -0.225 0.000 0.977 305 T CA -0.948 61.024 62.100 -0.214 0.000 1.126 305 T CB -0.279 68.458 68.868 -0.219 0.000 0.916 305 T HN 0.330 nan 8.240 nan 0.000 0.529 306 P HA 0.216 nan 4.420 nan 0.000 0.270 306 P C -0.481 176.738 177.300 -0.135 0.000 1.223 306 P CA -0.466 62.551 63.100 -0.137 0.000 0.785 306 P CB 0.304 31.947 31.700 -0.096 0.000 0.923 307 A N 2.101 124.855 122.820 -0.110 0.000 2.591 307 A HA 0.058 4.366 4.320 -0.020 0.000 0.244 307 A C 0.101 177.624 177.584 -0.102 0.000 1.031 307 A CA 0.331 52.308 52.037 -0.101 0.000 0.767 307 A CB -0.792 18.164 19.000 -0.074 0.000 0.942 307 A HN 0.359 nan 8.150 nan 0.000 0.514 308 V N 5.689 125.535 119.914 -0.115 0.000 2.383 308 V HA 0.167 4.275 4.120 -0.020 0.000 0.275 308 V C 1.508 177.558 176.094 -0.073 0.000 1.036 308 V CA -0.357 61.885 62.300 -0.097 0.000 0.889 308 V CB 1.013 32.765 31.823 -0.118 0.000 0.985 308 V HN 1.059 nan 8.190 nan 0.000 0.459 309 R N 3.410 123.876 120.500 -0.056 0.000 2.096 309 R HA -0.045 4.284 4.340 -0.020 0.000 0.235 309 R C 1.342 177.622 176.300 -0.033 0.000 1.127 309 R CA 1.409 57.477 56.100 -0.052 0.000 0.968 309 R CB -0.069 30.203 30.300 -0.047 0.000 0.861 309 R HN 0.768 nan 8.270 nan 0.000 0.440 310 A N 1.364 124.194 122.820 0.016 0.000 3.063 310 A HA 0.262 4.570 4.320 -0.020 0.000 0.263 310 A C -0.586 177.097 177.584 0.165 0.000 1.736 310 A CA 0.039 52.142 52.037 0.111 0.000 1.408 310 A CB 0.074 19.161 19.000 0.145 0.000 1.108 310 A HN 0.064 nan 8.150 nan 0.000 0.621 311 S N 0.270 116.027 115.700 0.095 0.000 2.595 311 S HA 0.578 5.037 4.470 -0.020 0.000 0.281 311 S C -1.082 173.580 174.600 0.104 0.000 1.117 311 S CA -0.606 57.670 58.200 0.127 0.000 0.873 311 S CB 1.312 64.506 63.200 -0.011 0.000 1.108 311 S HN 0.680 nan 8.310 nan 0.000 0.477 312 W N 3.302 124.606 121.300 0.006 0.000 2.314 312 W HA 0.602 5.250 4.660 -0.020 0.000 0.310 312 W C -1.964 174.414 176.519 -0.236 0.000 1.075 312 W CA -0.546 56.752 57.345 -0.079 0.000 1.253 312 W CB 0.680 30.216 29.460 0.127 0.000 1.238 312 W HN 0.352 nan 8.180 nan 0.000 0.440 313 V N 7.565 127.059 119.914 -0.701 0.000 2.459 313 V HA 0.437 4.546 4.120 -0.020 0.000 0.295 313 V C -0.066 175.647 176.094 -0.635 0.000 1.029 313 V CA -0.320 61.524 62.300 -0.761 0.000 0.874 313 V CB 1.347 32.177 31.823 -1.655 0.000 0.985 313 V HN 0.700 nan 8.190 nan 0.000 0.438 314 H N 2.579 121.565 119.070 -0.140 0.000 2.918 314 H HA 0.913 5.457 4.556 -0.019 0.000 0.303 314 H C -1.275 174.271 175.328 0.364 0.000 1.380 314 H CA -1.296 54.778 56.048 0.043 0.000 1.134 314 H CB 2.167 31.960 29.762 0.053 0.000 1.842 314 H HN 0.429 nan 8.280 nan 0.000 0.533 315 K N 0.969 121.388 120.400 0.031 0.000 2.580 315 K HA 0.279 4.588 4.320 -0.020 0.000 0.258 315 K C -1.400 175.236 176.600 0.060 0.000 0.936 315 K CA 0.023 56.302 56.287 -0.014 0.000 0.852 315 K CB 2.078 34.572 32.500 -0.010 0.000 1.329 315 K HN 0.964 nan 8.250 nan 0.000 0.430 316 T N -0.237 114.407 114.554 0.150 0.000 2.944 316 T HA 0.920 5.259 4.350 -0.020 0.000 0.284 316 T C 0.192 174.989 174.700 0.161 0.000 1.010 316 T CA -0.474 61.793 62.100 0.277 0.000 1.025 316 T CB 1.704 70.682 68.868 0.184 0.000 1.079 316 T HN 0.693 nan 8.240 nan 0.000 0.516 317 G N -0.806 108.092 108.800 0.163 0.000 2.732 317 G HA2 0.741 4.689 3.960 -0.020 0.000 0.296 317 G HA3 0.741 4.689 3.960 -0.020 0.000 0.296 317 G C -1.571 173.417 174.900 0.146 0.000 1.448 317 G CA -0.477 44.717 45.100 0.157 0.000 0.911 317 G HN 1.185 nan 8.290 nan 0.000 0.528 318 A N 0.322 123.227 122.820 0.141 0.000 2.594 318 A HA 0.985 5.293 4.320 -0.020 0.000 0.295 318 A C -0.034 177.638 177.584 0.146 0.000 1.071 318 A CA 0.142 52.269 52.037 0.150 0.000 0.685 318 A CB 1.644 20.695 19.000 0.084 0.000 1.285 318 A HN 1.962 nan 8.150 nan 0.000 0.405 319 T N -1.996 112.682 114.554 0.206 0.000 2.773 319 T HA 0.635 4.973 4.350 -0.020 0.000 0.278 319 T C 1.307 176.108 174.700 0.169 0.000 1.011 319 T CA 0.143 62.340 62.100 0.160 0.000 1.014 319 T CB 1.024 70.037 68.868 0.242 0.000 1.293 319 T HN 1.574 nan 8.240 nan 0.000 0.554 320 G N -0.499 108.382 108.800 0.135 0.000 2.450 320 G HA2 0.184 4.133 3.960 -0.020 0.000 0.220 320 G HA3 0.184 4.133 3.960 -0.020 0.000 0.220 320 G C 1.088 176.073 174.900 0.141 0.000 1.130 320 G CA 0.566 45.733 45.100 0.112 0.000 0.760 320 G HN 1.182 nan 8.290 nan 0.000 0.557 321 G N -1.353 107.577 108.800 0.217 0.000 3.441 321 G HA2 0.485 4.433 3.960 -0.020 0.000 0.263 321 G HA3 0.485 4.433 3.960 -0.020 0.000 0.263 321 G C -0.494 174.409 174.900 0.006 0.000 1.014 321 G CA -0.462 44.700 45.100 0.104 0.000 0.833 321 G HN 0.170 nan 8.290 nan 0.000 0.514 322 F N -0.253 119.828 119.950 0.217 0.000 2.588 322 F HA 0.693 5.208 4.527 -0.020 0.000 0.314 322 F C 0.324 176.265 175.800 0.236 0.000 1.069 322 F CA -1.025 57.144 58.000 0.282 0.000 0.931 322 F CB 2.591 41.779 39.000 0.314 0.000 1.260 322 F HN 0.015 nan 8.300 nan 0.000 0.465 323 G N 0.845 109.923 108.800 0.464 0.000 2.683 323 G HA2 0.564 4.513 3.960 -0.020 0.000 0.299 323 G HA3 0.564 4.513 3.960 -0.020 0.000 0.299 323 G C -1.483 173.602 174.900 0.307 0.000 1.432 323 G CA -0.692 44.572 45.100 0.273 0.000 0.978 323 G HN 0.734 nan 8.290 nan 0.000 0.513 324 S N 0.951 116.795 115.700 0.240 0.000 2.599 324 S HA 0.862 5.320 4.470 -0.020 0.000 0.287 324 S C -1.464 173.331 174.600 0.324 0.000 1.105 324 S CA -0.985 57.375 58.200 0.265 0.000 0.899 324 S CB 2.452 65.798 63.200 0.245 0.000 1.100 324 S HN 1.092 nan 8.310 nan 0.000 0.482 325 Y N 0.067 120.468 120.300 0.168 0.000 2.521 325 Y HA 0.591 5.129 4.550 -0.020 0.000 0.328 325 Y C -2.058 173.979 175.900 0.229 0.000 1.151 325 Y CA -0.734 57.479 58.100 0.188 0.000 1.054 325 Y CB 1.544 40.116 38.460 0.188 0.000 1.338 325 Y HN 0.790 nan 8.280 nan 0.000 0.453 326 V N 4.278 123.953 119.914 -0.398 0.000 2.686 326 V HA 0.971 5.079 4.120 -0.020 0.000 0.306 326 V C -0.907 174.943 176.094 -0.408 0.000 1.065 326 V CA -0.261 61.937 62.300 -0.170 0.000 0.894 326 V CB 1.509 33.469 31.823 0.228 0.000 1.004 326 V HN 1.006 nan 8.190 nan 0.000 0.424 327 A N 4.738 127.371 122.820 -0.312 0.000 2.520 327 A HA 1.026 5.334 4.320 -0.020 0.000 0.298 327 A C -1.294 176.018 177.584 -0.454 0.000 1.051 327 A CA -0.510 51.194 52.037 -0.556 0.000 0.690 327 A CB 1.772 20.325 19.000 -0.745 0.000 1.281 327 A HN 1.487 nan 8.150 nan 0.000 0.402 328 F N -0.453 119.047 119.950 -0.749 0.000 2.654 328 F HA 0.834 5.349 4.527 -0.020 0.000 0.308 328 F C -1.452 173.983 175.800 -0.609 0.000 1.108 328 F CA -1.242 56.388 58.000 -0.617 0.000 0.957 328 F CB 1.301 39.995 39.000 -0.510 0.000 1.309 328 F HN 0.309 nan 8.300 nan 0.000 0.446 329 I N 3.115 123.502 120.570 -0.305 0.000 2.437 329 I HA 0.316 4.474 4.170 -0.020 0.000 0.279 329 I C -2.084 173.910 176.117 -0.205 0.000 1.028 329 I CA -1.917 59.156 61.300 -0.379 0.000 1.142 329 I CB 1.807 39.406 38.000 -0.669 0.000 1.266 329 I HN 0.402 nan 8.210 nan 0.000 0.461 330 P HA -0.248 nan 4.420 nan 0.000 0.216 330 P C 1.449 178.675 177.300 -0.123 0.000 1.157 330 P CA 1.330 64.383 63.100 -0.078 0.000 0.880 330 P CB 0.288 31.958 31.700 -0.050 0.000 0.791 331 E N -0.254 119.871 120.200 -0.124 0.000 2.160 331 E HA -0.224 4.115 4.350 -0.020 0.000 0.195 331 E C 1.050 177.573 176.600 -0.128 0.000 0.991 331 E CA 1.117 57.457 56.400 -0.101 0.000 0.810 331 E CB -0.085 29.582 29.700 -0.054 0.000 0.742 331 E HN 0.086 nan 8.360 nan 0.000 0.466 332 K N 0.287 120.569 120.400 -0.197 0.000 2.358 332 K HA 0.044 4.352 4.320 -0.020 0.000 0.197 332 K C -0.075 176.396 176.600 -0.215 0.000 1.025 332 K CA 0.032 56.195 56.287 -0.206 0.000 1.104 332 K CB 0.794 33.130 32.500 -0.274 0.000 0.855 332 K HN 0.031 nan 8.250 nan 0.000 0.531 333 E N 0.669 120.752 120.200 -0.195 0.000 2.360 333 E HA -0.228 4.110 4.350 -0.020 0.000 0.238 333 E C -0.750 175.729 176.600 -0.203 0.000 1.186 333 E CA 0.485 56.769 56.400 -0.193 0.000 0.719 333 E CB -1.502 28.086 29.700 -0.186 0.000 1.236 333 E HN 0.121 nan 8.360 nan 0.000 0.386 334 L N -0.745 120.358 121.223 -0.200 0.000 2.381 334 L HA 0.817 5.145 4.340 -0.020 0.000 0.268 334 L C 0.417 177.195 176.870 -0.153 0.000 0.997 334 L CA 0.305 55.044 54.840 -0.169 0.000 0.818 334 L CB 2.106 44.042 42.059 -0.206 0.000 1.310 334 L HN 0.131 nan 8.230 nan 0.000 0.416 335 G N 3.570 112.312 108.800 -0.098 0.000 2.623 335 G HA2 0.617 4.565 3.960 -0.020 0.000 0.290 335 G HA3 0.617 4.565 3.960 -0.020 0.000 0.290 335 G C -2.224 172.660 174.900 -0.026 0.000 1.437 335 G CA -0.404 44.644 45.100 -0.087 0.000 0.798 335 G HN 0.746 nan 8.290 nan 0.000 0.488 336 I N -0.418 120.146 120.570 -0.009 0.000 2.918 336 I HA 0.678 4.837 4.170 -0.020 0.000 0.301 336 I C -1.430 174.751 176.117 0.107 0.000 1.312 336 I CA -1.016 60.328 61.300 0.073 0.000 1.007 336 I CB 2.334 40.398 38.000 0.107 0.000 1.281 336 I HN 0.411 nan 8.210 nan 0.000 0.440 337 V N 6.941 126.952 119.914 0.162 0.000 2.638 337 V HA 0.529 4.637 4.120 -0.020 0.000 0.306 337 V C -0.568 175.656 176.094 0.218 0.000 1.052 337 V CA -0.426 61.987 62.300 0.188 0.000 0.885 337 V CB 1.868 33.809 31.823 0.197 0.000 0.999 337 V HN 0.640 nan 8.190 nan 0.000 0.424 338 M N 6.152 125.894 119.600 0.238 0.000 2.142 338 M HA 0.623 5.091 4.480 -0.020 0.000 0.299 338 M C -1.368 175.033 176.300 0.169 0.000 0.960 338 M CA -0.134 55.308 55.300 0.236 0.000 0.920 338 M CB 1.897 34.689 32.600 0.320 0.000 1.541 338 M HN 0.393 nan 8.290 nan 0.000 0.429 339 L N 2.892 124.111 121.223 -0.006 0.000 2.356 339 L HA 0.991 5.319 4.340 -0.020 0.000 0.277 339 L C -0.516 176.207 176.870 -0.245 0.000 0.996 339 L CA -0.696 53.991 54.840 -0.255 0.000 0.822 339 L CB 1.875 43.436 42.059 -0.830 0.000 1.256 339 L HN 0.789 nan 8.230 nan 0.000 0.413 340 A N 1.977 124.927 122.820 0.217 0.000 2.475 340 A HA 0.634 4.942 4.320 -0.020 0.000 0.301 340 A C -0.676 177.286 177.584 0.630 0.000 1.059 340 A CA -0.755 51.551 52.037 0.448 0.000 0.710 340 A CB 1.355 20.593 19.000 0.397 0.000 1.288 340 A HN 0.744 nan 8.150 nan 0.000 0.408 341 N N 1.400 120.385 118.700 0.475 0.000 2.920 341 N HA 0.249 4.978 4.740 -0.020 0.000 0.310 341 N C -0.625 174.881 175.510 -0.006 0.000 1.384 341 N CA -0.187 52.814 53.050 -0.081 0.000 1.083 341 N CB 0.349 38.739 38.487 -0.162 0.000 1.389 341 N HN 0.615 nan 8.380 nan 0.000 0.521 342 K N 0.426 120.911 120.400 0.142 0.000 2.580 342 K HA 0.158 4.467 4.320 -0.020 0.000 0.258 342 K C -1.875 174.909 176.600 0.306 0.000 0.936 342 K CA -0.623 55.776 56.287 0.188 0.000 0.852 342 K CB 1.215 33.823 32.500 0.181 0.000 1.329 342 K HN 0.092 nan 8.250 nan 0.000 0.430 343 N N 3.739 122.581 118.700 0.236 0.000 2.411 343 N HA 0.181 4.909 4.740 -0.020 0.000 0.259 343 N C -1.435 174.208 175.510 0.222 0.000 1.103 343 N CA 0.112 53.283 53.050 0.203 0.000 0.954 343 N CB 0.200 38.769 38.487 0.136 0.000 1.085 343 N HN 0.462 nan 8.380 nan 0.000 0.485 344 Y N 1.322 121.669 120.300 0.079 0.000 2.602 344 Y HA 0.737 5.275 4.550 -0.021 0.000 0.342 344 Y C -2.676 173.247 175.900 0.037 0.000 1.029 344 Y CA -3.190 54.940 58.100 0.050 0.000 1.080 344 Y CB -0.384 38.102 38.460 0.043 0.000 1.284 344 Y HN 0.352 nan 8.280 nan 0.000 0.485 345 P HA -0.032 nan 4.420 nan 0.000 0.259 345 P C 0.190 177.388 177.300 -0.170 0.000 1.163 345 P CA 0.577 63.653 63.100 -0.039 0.000 0.760 345 P CB 0.649 32.376 31.700 0.045 0.000 0.762 346 N N 4.994 123.589 118.700 -0.174 0.000 2.094 346 N HA -0.145 4.583 4.740 -0.020 0.000 0.191 346 N C -0.817 174.599 175.510 -0.156 0.000 1.023 346 N CA 1.828 54.761 53.050 -0.194 0.000 0.857 346 N CB -1.740 36.673 38.487 -0.123 0.000 1.013 346 N HN 0.448 nan 8.380 nan 0.000 0.426 347 P HA -0.065 nan 4.420 nan 0.000 0.216 347 P C 0.986 178.269 177.300 -0.029 0.000 1.150 347 P CA 1.491 64.556 63.100 -0.058 0.000 0.837 347 P CB -0.052 31.625 31.700 -0.038 0.000 0.786 348 A N -0.360 122.472 122.820 0.021 0.000 1.969 348 A HA -0.174 4.134 4.320 -0.020 0.000 0.218 348 A C 2.178 179.842 177.584 0.135 0.000 1.169 348 A CA 1.204 53.306 52.037 0.108 0.000 0.635 348 A CB -0.813 18.322 19.000 0.225 0.000 0.810 348 A HN 0.099 nan 8.150 nan 0.000 0.445 349 R N -0.678 119.843 120.500 0.035 0.000 2.062 349 R HA -0.052 4.276 4.340 -0.020 0.000 0.231 349 R C 2.014 178.210 176.300 -0.173 0.000 1.136 349 R CA 1.439 57.511 56.100 -0.046 0.000 0.948 349 R CB -0.737 29.375 30.300 -0.313 0.000 0.845 349 R HN 0.332 nan 8.270 nan 0.000 0.430 350 V N 1.974 121.705 119.914 -0.305 0.000 2.332 350 V HA -0.268 3.840 4.120 -0.020 0.000 0.248 350 V C 2.144 178.317 176.094 0.131 0.000 1.055 350 V CA 2.007 64.238 62.300 -0.114 0.000 1.038 350 V CB -0.539 31.251 31.823 -0.055 0.000 0.651 350 V HN 0.364 nan 8.190 nan 0.000 0.450 351 D N 0.190 120.635 120.400 0.076 0.000 2.097 351 D HA -0.153 4.475 4.640 -0.020 0.000 0.195 351 D C 2.204 178.639 176.300 0.225 0.000 0.989 351 D CA 1.726 55.802 54.000 0.127 0.000 0.827 351 D CB 0.052 40.888 40.800 0.061 0.000 0.966 351 D HN 0.386 nan 8.370 nan 0.000 0.456 352 A N 1.038 123.965 122.820 0.178 0.000 1.877 352 A HA -0.052 4.257 4.320 -0.020 0.000 0.216 352 A C 2.456 180.190 177.584 0.250 0.000 1.186 352 A CA 2.685 54.827 52.037 0.175 0.000 0.620 352 A CB -1.005 18.072 19.000 0.129 0.000 0.822 352 A HN 0.322 nan 8.150 nan 0.000 0.443 353 A N -1.724 121.301 122.820 0.342 0.000 1.877 353 A HA -0.186 4.123 4.320 -0.020 0.000 0.216 353 A C 2.015 179.931 177.584 0.554 0.000 1.186 353 A CA 1.633 53.949 52.037 0.465 0.000 0.620 353 A CB -0.970 18.459 19.000 0.715 0.000 0.822 353 A HN 0.842 nan 8.150 nan 0.000 0.443 354 W N 0.397 121.969 121.300 0.453 0.000 2.355 354 W HA -0.240 4.408 4.660 -0.020 0.000 0.309 354 W C 2.490 179.163 176.519 0.256 0.000 1.206 354 W CA 2.200 59.763 57.345 0.363 0.000 1.284 354 W CB -0.337 29.156 29.460 0.056 0.000 1.145 354 W HN 0.509 nan 8.180 nan 0.000 0.502 355 Q N 0.086 120.125 119.800 0.399 0.000 2.112 355 Q HA -0.259 4.069 4.340 -0.020 0.000 0.206 355 Q C 2.106 178.115 176.000 0.016 0.000 0.987 355 Q CA 2.628 58.551 55.803 0.200 0.000 0.858 355 Q CB -0.482 28.398 28.738 0.236 0.000 0.905 355 Q HN 0.446 nan 8.270 nan 0.000 0.420 356 I N 0.088 120.699 120.570 0.068 0.000 2.193 356 I HA -0.282 3.876 4.170 -0.020 0.000 0.240 356 I C 2.182 178.297 176.117 -0.005 0.000 1.084 356 I CA 0.830 62.145 61.300 0.025 0.000 1.365 356 I CB -0.166 37.863 38.000 0.048 0.000 1.064 356 I HN 0.262 nan 8.210 nan 0.000 0.410 357 L N 0.309 121.547 121.223 0.024 0.000 2.056 357 L HA -0.227 4.101 4.340 -0.020 0.000 0.207 357 L C 2.415 179.235 176.870 -0.083 0.000 1.078 357 L CA 1.533 56.367 54.840 -0.009 0.000 0.749 357 L CB -0.959 41.121 42.059 0.035 0.000 0.901 357 L HN 0.434 nan 8.230 nan 0.000 0.433 358 N N 0.647 119.181 118.700 -0.276 0.000 2.149 358 N HA -0.221 4.507 4.740 -0.020 0.000 0.188 358 N C 1.848 177.264 175.510 -0.157 0.000 1.019 358 N CA 1.421 54.266 53.050 -0.341 0.000 0.857 358 N CB 0.131 37.925 38.487 -1.154 0.000 0.997 358 N HN 0.327 nan 8.380 nan 0.000 0.426 359 A N 1.199 123.933 122.820 -0.144 0.000 1.933 359 A HA -0.035 4.274 4.320 -0.020 0.000 0.218 359 A C 2.158 179.742 177.584 -0.001 0.000 1.175 359 A CA 0.789 52.793 52.037 -0.054 0.000 0.628 359 A CB -0.434 18.540 19.000 -0.043 0.000 0.814 359 A HN 0.353 nan 8.150 nan 0.000 0.444 360 L N -1.544 119.692 121.223 0.022 0.000 2.558 360 L HA 0.208 4.536 4.340 -0.020 0.000 0.225 360 L C 1.403 178.358 176.870 0.143 0.000 1.128 360 L CA 0.513 55.421 54.840 0.113 0.000 0.868 360 L CB -0.518 41.644 42.059 0.172 0.000 1.006 360 L HN 0.674 nan 8.230 nan 0.000 0.454 361 Q N 0.000 119.843 119.800 0.072 0.000 2.315 361 Q HA 0.000 4.328 4.340 -0.020 0.000 0.214 361 Q CA 0.000 55.841 55.803 0.063 0.000 1.022 361 Q CB 0.000 28.727 28.738 -0.019 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481