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 1kvm_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 INGXDNXXXL 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 0.000 177.502 177.584 -0.136 0.000 1.274 4 A CA 0.000 51.957 52.037 -0.133 0.000 0.836 4 A CB 0.000 18.913 19.000 -0.145 0.000 0.831 5 P HA 0.157 nan 4.420 nan 0.000 0.264 5 P C 0.847 178.119 177.300 -0.048 0.000 1.183 5 P CA 0.129 63.160 63.100 -0.115 0.000 0.763 5 P CB 0.594 32.217 31.700 -0.128 0.000 0.807 6 Q N 2.203 122.001 119.800 -0.004 0.000 2.152 6 Q HA -0.316 4.011 4.340 -0.022 0.000 0.206 6 Q C 1.913 177.929 176.000 0.027 0.000 0.985 6 Q CA 1.658 57.476 55.803 0.026 0.000 0.863 6 Q CB -0.067 28.684 28.738 0.022 0.000 0.904 6 Q HN 0.518 nan 8.270 nan 0.000 0.422 7 Q N 0.116 119.918 119.800 0.005 0.000 2.002 7 Q HA -0.207 4.120 4.340 -0.022 0.000 0.204 7 Q C 2.100 178.091 176.000 -0.016 0.000 0.988 7 Q CA 1.925 57.726 55.803 -0.003 0.000 0.843 7 Q CB -0.197 28.537 28.738 -0.006 0.000 0.908 7 Q HN 0.549 nan 8.270 nan 0.000 0.420 8 I N 0.896 121.444 120.570 -0.037 0.000 2.163 8 I HA -0.313 3.844 4.170 -0.022 0.000 0.243 8 I C 2.334 178.462 176.117 0.019 0.000 1.085 8 I CA 1.508 62.782 61.300 -0.043 0.000 1.347 8 I CB -0.564 37.379 38.000 -0.094 0.000 1.044 8 I HN 0.383 nan 8.210 nan 0.000 0.408 9 N N 1.135 119.913 118.700 0.131 0.000 2.036 9 N HA -0.247 4.480 4.740 -0.022 0.000 0.195 9 N C 1.499 177.137 175.510 0.213 0.000 1.037 9 N CA 2.122 55.346 53.050 0.290 0.000 0.855 9 N CB -0.036 38.636 38.487 0.308 0.000 1.033 9 N HN 0.200 nan 8.380 nan 0.000 0.423 10 D N -0.050 120.426 120.400 0.126 0.000 2.084 10 D HA -0.140 4.487 4.640 -0.022 0.000 0.194 10 D C 1.924 178.254 176.300 0.049 0.000 0.990 10 D CA 0.766 54.827 54.000 0.101 0.000 0.826 10 D CB -0.532 40.302 40.800 0.057 0.000 0.971 10 D HN 0.351 nan 8.370 nan 0.000 0.453 11 I N 0.675 121.238 120.570 -0.012 0.000 2.208 11 I HA -0.227 3.930 4.170 -0.022 0.000 0.245 11 I C 2.135 178.201 176.117 -0.085 0.000 1.097 11 I CA 0.977 62.250 61.300 -0.044 0.000 1.363 11 I CB -0.213 37.744 38.000 -0.071 0.000 1.051 11 I HN -0.177 nan 8.210 nan 0.000 0.413 12 V N 0.806 120.604 119.914 -0.193 0.000 2.237 12 V HA -0.331 3.776 4.120 -0.022 0.000 0.245 12 V C 2.595 178.558 176.094 -0.218 0.000 1.046 12 V CA 2.293 64.382 62.300 -0.352 0.000 1.007 12 V CB -1.103 30.144 31.823 -0.959 0.000 0.638 12 V HN 0.478 nan 8.190 nan 0.000 0.445 13 H N 0.367 119.420 119.070 -0.028 0.000 2.353 13 H HA -0.083 4.460 4.556 -0.022 0.000 0.300 13 H C 2.538 177.902 175.328 0.060 0.000 1.090 13 H CA 1.709 57.836 56.048 0.133 0.000 1.327 13 H CB -0.109 29.747 29.762 0.156 0.000 1.383 13 H HN 0.381 nan 8.280 nan 0.000 0.508 14 R N -0.254 120.328 120.500 0.135 0.000 2.189 14 R HA -0.048 4.279 4.340 -0.022 0.000 0.223 14 R C 2.005 178.318 176.300 0.020 0.000 1.092 14 R CA 1.302 57.444 56.100 0.070 0.000 0.989 14 R CB 0.100 30.431 30.300 0.051 0.000 0.876 14 R HN 0.222 nan 8.270 nan 0.000 0.457 15 T N 0.626 115.173 114.554 -0.011 0.000 2.953 15 T HA 0.086 4.423 4.350 -0.022 0.000 0.247 15 T C 1.741 176.386 174.700 -0.091 0.000 1.029 15 T CA 0.398 62.477 62.100 -0.035 0.000 1.144 15 T CB 0.174 69.022 68.868 -0.032 0.000 0.870 15 T HN -0.010 nan 8.240 nan 0.000 0.446 16 I N 1.886 122.358 120.570 -0.163 0.000 2.353 16 I HA -0.064 4.093 4.170 -0.022 0.000 0.248 16 I C 2.575 178.447 176.117 -0.409 0.000 1.119 16 I CA 1.267 62.348 61.300 -0.365 0.000 1.417 16 I CB -1.714 35.879 38.000 -0.677 0.000 1.078 16 I HN 0.227 nan 8.210 nan 0.000 0.421 17 T N 2.144 116.572 114.554 -0.211 0.000 2.684 17 T HA -0.087 4.250 4.350 -0.022 0.000 0.267 17 T C -0.285 174.346 174.700 -0.115 0.000 1.036 17 T CA 1.778 63.806 62.100 -0.120 0.000 1.148 17 T CB -1.036 67.885 68.868 0.089 0.000 0.863 17 T HN 0.232 nan 8.240 nan 0.000 0.436 18 P HA 0.064 nan 4.420 nan 0.000 0.220 18 P C 1.537 178.774 177.300 -0.104 0.000 1.152 18 P CA 0.340 63.400 63.100 -0.066 0.000 0.812 18 P CB -0.094 31.585 31.700 -0.035 0.000 0.792 19 L N -0.335 120.799 121.223 -0.149 0.000 1.994 19 L HA -0.146 4.180 4.340 -0.022 0.000 0.208 19 L C 2.136 178.856 176.870 -0.250 0.000 1.071 19 L CA 1.847 56.575 54.840 -0.185 0.000 0.745 19 L CB -1.231 40.699 42.059 -0.215 0.000 0.892 19 L HN -0.142 nan 8.230 nan 0.000 0.431 20 I N -0.390 120.001 120.570 -0.298 0.000 2.208 20 I HA -0.324 3.833 4.170 -0.022 0.000 0.245 20 I C 2.577 178.592 176.117 -0.169 0.000 1.097 20 I CA 1.863 62.996 61.300 -0.278 0.000 1.363 20 I CB -0.345 37.468 38.000 -0.312 0.000 1.051 20 I HN 0.497 nan 8.210 nan 0.000 0.413 21 E N 0.440 120.565 120.200 -0.125 0.000 2.072 21 E HA -0.233 4.104 4.350 -0.022 0.000 0.190 21 E C 2.212 178.773 176.600 -0.066 0.000 0.982 21 E CA 0.947 57.304 56.400 -0.071 0.000 0.803 21 E CB 0.117 29.790 29.700 -0.045 0.000 0.755 21 E HN 0.427 nan 8.360 nan 0.000 0.453 22 Q N 0.052 119.808 119.800 -0.074 0.000 2.084 22 Q HA -0.149 4.178 4.340 -0.022 0.000 0.202 22 Q C 1.950 177.918 176.000 -0.053 0.000 0.978 22 Q CA 1.097 56.869 55.803 -0.052 0.000 0.844 22 Q CB -0.175 28.536 28.738 -0.044 0.000 0.898 22 Q HN 0.390 nan 8.270 nan 0.000 0.426 23 Q N 0.628 120.368 119.800 -0.099 0.000 2.403 23 Q HA 0.089 4.416 4.340 -0.022 0.000 0.203 23 Q C -0.166 175.788 176.000 -0.076 0.000 0.932 23 Q CA -0.006 55.741 55.803 -0.092 0.000 0.945 23 Q CB 0.294 28.896 28.738 -0.227 0.000 1.045 23 Q HN 0.368 nan 8.270 nan 0.000 0.511 24 K N 0.897 121.250 120.400 -0.078 0.000 3.257 24 K HA -0.172 4.135 4.320 -0.022 0.000 0.270 24 K C -0.619 175.946 176.600 -0.057 0.000 0.984 24 K CA 0.222 56.476 56.287 -0.055 0.000 0.739 24 K CB -1.788 30.695 32.500 -0.028 0.000 1.351 24 K HN 0.271 nan 8.250 nan 0.000 0.463 25 I N 0.745 121.258 120.570 -0.096 0.000 2.371 25 I HA 0.045 4.202 4.170 -0.022 0.000 0.290 25 I C -1.002 175.108 176.117 -0.012 0.000 1.028 25 I CA -2.277 58.981 61.300 -0.070 0.000 1.345 25 I CB 1.024 38.917 38.000 -0.178 0.000 1.407 25 I HN 0.027 nan 8.210 nan 0.000 0.501 26 P HA -0.021 nan 4.420 nan 0.000 0.216 26 P C 0.375 177.760 177.300 0.143 0.000 1.153 26 P CA 0.524 63.634 63.100 0.016 0.000 0.848 26 P CB 0.291 31.898 31.700 -0.155 0.000 0.787 27 G N -1.560 107.362 108.800 0.203 0.000 2.718 27 G HA2 0.687 4.634 3.960 -0.022 0.000 0.295 27 G HA3 0.687 4.634 3.960 -0.022 0.000 0.295 27 G C -1.932 173.206 174.900 0.397 0.000 1.421 27 G CA -0.401 44.880 45.100 0.301 0.000 0.902 27 G HN 0.079 nan 8.290 nan 0.000 0.501 28 M N 0.773 120.652 119.600 0.465 0.000 2.490 28 M HA 0.706 5.173 4.480 -0.022 0.000 0.286 28 M C -1.750 174.869 176.300 0.532 0.000 1.185 28 M CA -0.592 54.957 55.300 0.415 0.000 0.912 28 M CB 2.115 34.816 32.600 0.167 0.000 1.744 28 M HN 1.261 nan 8.290 nan 0.000 0.494 29 A N 2.894 125.887 122.820 0.289 0.000 2.414 29 A HA 0.902 5.208 4.320 -0.022 0.000 0.306 29 A C -1.796 175.978 177.584 0.317 0.000 1.054 29 A CA -0.636 51.603 52.037 0.336 0.000 0.724 29 A CB 2.003 21.113 19.000 0.183 0.000 1.267 29 A HN 0.675 nan 8.150 nan 0.000 0.418 30 V N 0.589 120.794 119.914 0.485 0.000 2.760 30 V HA 0.801 4.908 4.120 -0.022 0.000 0.309 30 V C -0.004 176.383 176.094 0.489 0.000 1.077 30 V CA -0.184 62.377 62.300 0.435 0.000 0.910 30 V CB 1.876 33.978 31.823 0.466 0.000 1.008 30 V HN 1.512 nan 8.190 nan 0.000 0.424 31 A N 3.718 126.760 122.820 0.371 0.000 2.371 31 A HA 0.911 5.218 4.320 -0.022 0.000 0.311 31 A C -1.205 176.510 177.584 0.218 0.000 1.068 31 A CA -0.583 51.639 52.037 0.308 0.000 0.744 31 A CB 1.893 21.073 19.000 0.300 0.000 1.239 31 A HN 0.678 nan 8.150 nan 0.000 0.435 32 V N 3.067 123.109 119.914 0.214 0.000 2.448 32 V HA 0.421 4.528 4.120 -0.022 0.000 0.295 32 V C -0.991 175.178 176.094 0.125 0.000 1.025 32 V CA -0.295 62.112 62.300 0.178 0.000 0.859 32 V CB 1.395 33.361 31.823 0.238 0.000 0.988 32 V HN 0.702 nan 8.190 nan 0.000 0.431 33 I N 5.406 126.015 120.570 0.065 0.000 2.355 33 I HA 0.386 4.543 4.170 -0.022 0.000 0.288 33 I C -0.611 175.591 176.117 0.141 0.000 0.999 33 I CA -0.369 60.945 61.300 0.023 0.000 1.163 33 I CB 0.925 38.893 38.000 -0.053 0.000 1.316 33 I HN 0.597 nan 8.210 nan 0.000 0.454 34 Y N 5.755 126.075 120.300 0.034 0.000 2.332 34 Y HA 0.321 4.857 4.550 -0.022 0.000 0.326 34 Y C 0.057 175.975 175.900 0.030 0.000 0.978 34 Y CA -0.811 57.327 58.100 0.062 0.000 1.205 34 Y CB 0.819 39.382 38.460 0.171 0.000 1.131 34 Y HN 0.664 nan 8.280 nan 0.000 0.462 35 Q N 4.146 123.981 119.800 0.059 0.000 2.468 35 Q HA -0.249 4.078 4.340 -0.022 0.000 0.289 35 Q C 0.909 176.846 176.000 -0.105 0.000 1.299 35 Q CA 1.121 56.852 55.803 -0.120 0.000 0.838 35 Q CB -1.503 27.033 28.738 -0.337 0.000 1.195 35 Q HN 1.236 nan 8.270 nan 0.000 0.456 36 G N -2.891 105.861 108.800 -0.080 0.000 2.159 36 G HA2 -0.301 3.645 3.960 -0.022 0.000 0.256 36 G HA3 -0.301 3.645 3.960 -0.022 0.000 0.256 36 G C 0.037 174.857 174.900 -0.134 0.000 0.977 36 G CA 0.683 45.721 45.100 -0.104 0.000 0.652 36 G HN 0.829 nan 8.290 nan 0.000 0.531 37 K N 0.806 121.109 120.400 -0.162 0.000 2.324 37 K HA 0.906 5.213 4.320 -0.022 0.000 0.253 37 K C -2.903 173.381 176.600 -0.526 0.000 0.932 37 K CA -1.370 54.722 56.287 -0.325 0.000 0.799 37 K CB 2.597 34.891 32.500 -0.343 0.000 1.154 37 K HN 0.252 nan 8.250 nan 0.000 0.425 38 P HA 0.558 nan 4.420 nan 0.000 0.293 38 P C -1.443 175.180 177.300 -1.128 0.000 1.291 38 P CA -0.548 62.108 63.100 -0.740 0.000 0.867 38 P CB 0.790 32.113 31.700 -0.629 0.000 1.074 39 Y N 0.718 120.715 120.300 -0.505 0.000 2.361 39 Y HA 0.434 4.970 4.550 -0.022 0.000 0.337 39 Y C -0.029 175.525 175.900 -0.577 0.000 0.965 39 Y CA -0.462 57.367 58.100 -0.453 0.000 1.091 39 Y CB 1.725 40.118 38.460 -0.110 0.000 1.182 39 Y HN 0.284 nan 8.280 nan 0.000 0.450 40 Y N 2.540 122.669 120.300 -0.285 0.000 2.457 40 Y HA 0.719 5.256 4.550 -0.022 0.000 0.333 40 Y C -0.844 174.642 175.900 -0.691 0.000 1.119 40 Y CA -1.157 56.789 58.100 -0.257 0.000 1.143 40 Y CB 1.570 39.951 38.460 -0.131 0.000 1.230 40 Y HN 0.402 nan 8.280 nan 0.000 0.469 41 F N -0.102 119.916 119.950 0.113 0.000 2.601 41 F HA 0.645 5.159 4.527 -0.023 0.000 0.309 41 F C -0.422 175.207 175.800 -0.285 0.000 1.089 41 F CA -0.920 56.942 58.000 -0.230 0.000 0.940 41 F CB 2.572 41.350 39.000 -0.370 0.000 1.273 41 F HN 0.394 nan 8.300 nan 0.000 0.450 42 T N -1.775 112.522 114.554 -0.427 0.000 2.900 42 T HA 0.648 4.985 4.350 -0.022 0.000 0.303 42 T C -1.699 172.820 174.700 -0.302 0.000 1.142 42 T CA -0.803 61.225 62.100 -0.120 0.000 1.007 42 T CB 1.859 70.746 68.868 0.031 0.000 1.156 42 T HN 0.638 nan 8.240 nan 0.000 0.490 43 W N 0.194 121.575 121.300 0.135 0.000 3.107 43 W HA 0.511 5.157 4.660 -0.023 0.000 0.331 43 W C 0.845 177.380 176.519 0.027 0.000 1.204 43 W CA -0.257 57.136 57.345 0.081 0.000 1.184 43 W CB 1.679 31.194 29.460 0.092 0.000 1.421 43 W HN 1.390 nan 8.180 nan 0.000 0.544 44 G N 1.187 110.082 108.800 0.159 0.000 2.575 44 G HA2 -0.315 3.632 3.960 -0.022 0.000 0.267 44 G HA3 -0.315 3.632 3.960 -0.022 0.000 0.267 44 G C -1.557 173.142 174.900 -0.334 0.000 1.264 44 G CA -0.007 45.062 45.100 -0.052 0.000 0.935 44 G HN 0.486 nan 8.290 nan 0.000 0.568 45 Y N 0.171 120.555 120.300 0.139 0.000 2.377 45 Y HA 0.610 5.149 4.550 -0.019 0.000 0.339 45 Y C 1.345 177.342 175.900 0.162 0.000 1.011 45 Y CA 0.109 58.283 58.100 0.123 0.000 1.093 45 Y CB 1.938 40.432 38.460 0.058 0.000 1.201 45 Y HN 0.799 nan 8.280 nan 0.000 0.455 46 A N 0.898 123.891 122.820 0.287 0.000 1.984 46 A HA 0.026 4.332 4.320 -0.022 0.000 0.214 46 A C 0.138 177.944 177.584 0.370 0.000 1.173 46 A CA 1.140 53.315 52.037 0.230 0.000 0.673 46 A CB 0.132 19.205 19.000 0.123 0.000 0.830 46 A HN 0.646 nan 8.150 nan 0.000 0.453 47 D N -0.941 119.708 120.400 0.415 0.000 2.375 47 D HA 0.355 4.982 4.640 -0.022 0.000 0.241 47 D C 0.559 177.031 176.300 0.287 0.000 1.361 47 D CA -0.426 53.848 54.000 0.457 0.000 0.995 47 D CB 0.619 41.670 40.800 0.419 0.000 1.312 47 D HN 0.125 nan 8.370 nan 0.000 0.576 48 I N 2.108 122.789 120.570 0.186 0.000 2.226 48 I HA -0.238 3.919 4.170 -0.022 0.000 0.245 48 I C 2.457 178.485 176.117 -0.150 0.000 1.100 48 I CA 1.332 62.543 61.300 -0.148 0.000 1.374 48 I CB -0.056 37.755 38.000 -0.315 0.000 1.057 48 I HN 0.432 nan 8.210 nan 0.000 0.413 49 A N 0.931 123.725 122.820 -0.043 0.000 1.877 49 A HA -0.193 4.114 4.320 -0.022 0.000 0.216 49 A C 2.117 179.675 177.584 -0.043 0.000 1.186 49 A CA 1.583 53.579 52.037 -0.069 0.000 0.620 49 A CB -0.386 18.561 19.000 -0.088 0.000 0.822 49 A HN 0.371 nan 8.150 nan 0.000 0.443 50 K N -0.538 119.874 120.400 0.021 0.000 2.437 50 K HA 0.146 4.453 4.320 -0.022 0.000 0.198 50 K C -0.485 176.159 176.600 0.074 0.000 1.024 50 K CA 0.129 56.447 56.287 0.051 0.000 1.148 50 K CB 0.127 32.685 32.500 0.096 0.000 0.860 50 K HN 0.452 nan 8.250 nan 0.000 0.515 51 K N 1.476 121.894 120.400 0.030 0.000 3.012 51 K HA -0.183 4.123 4.320 -0.022 0.000 0.259 51 K C -0.697 176.121 176.600 0.364 0.000 0.989 51 K CA 0.594 56.938 56.287 0.095 0.000 0.728 51 K CB -1.062 31.476 32.500 0.063 0.000 1.260 51 K HN 0.194 nan 8.250 nan 0.000 0.480 52 Q N 0.459 120.472 119.800 0.355 0.000 2.274 52 Q HA 0.243 4.570 4.340 -0.022 0.000 0.256 52 Q C -2.082 174.087 176.000 0.282 0.000 0.927 52 Q CA -1.992 53.974 55.803 0.273 0.000 0.939 52 Q CB 0.986 29.848 28.738 0.207 0.000 1.201 52 Q HN 0.134 nan 8.270 nan 0.000 0.426 53 P HA 0.136 nan 4.420 nan 0.000 0.276 53 P C -0.270 177.040 177.300 0.017 0.000 1.244 53 P CA -0.432 62.611 63.100 -0.095 0.000 0.801 53 P CB 0.979 32.608 31.700 -0.118 0.000 1.006 54 V N 1.863 121.797 119.914 0.032 0.000 2.614 54 V HA 0.303 4.409 4.120 -0.022 0.000 0.291 54 V C 1.208 177.369 176.094 0.112 0.000 1.049 54 V CA 0.596 62.983 62.300 0.145 0.000 1.038 54 V CB 0.462 32.464 31.823 0.299 0.000 0.980 54 V HN 0.903 nan 8.190 nan 0.000 0.481 55 T N 1.271 115.896 114.554 0.119 0.000 2.804 55 T HA 0.355 4.691 4.350 -0.022 0.000 0.290 55 T C 0.389 175.131 174.700 0.071 0.000 1.099 55 T CA -0.730 61.407 62.100 0.060 0.000 1.011 55 T CB 1.689 70.569 68.868 0.019 0.000 1.291 55 T HN 0.428 nan 8.240 nan 0.000 0.523 56 Q N -0.385 119.398 119.800 -0.028 0.000 2.488 56 Q HA 0.002 4.329 4.340 -0.022 0.000 0.211 56 Q C 1.168 177.110 176.000 -0.096 0.000 0.967 56 Q CA 0.948 56.679 55.803 -0.120 0.000 0.926 56 Q CB -0.106 28.443 28.738 -0.316 0.000 0.992 56 Q HN 0.529 nan 8.270 nan 0.000 0.506 57 Q N -0.691 119.082 119.800 -0.046 0.000 2.282 57 Q HA 0.103 4.429 4.340 -0.022 0.000 0.206 57 Q C -0.243 175.782 176.000 0.043 0.000 0.878 57 Q CA 0.227 55.999 55.803 -0.051 0.000 0.944 57 Q CB 1.029 29.718 28.738 -0.081 0.000 1.100 57 Q HN 0.058 nan 8.270 nan 0.000 0.509 58 T N 1.147 115.761 114.554 0.100 0.000 2.888 58 T HA 0.231 4.567 4.350 -0.022 0.000 0.301 58 T C -0.006 174.766 174.700 0.121 0.000 1.001 58 T CA -0.022 62.124 62.100 0.077 0.000 1.147 58 T CB 0.334 69.222 68.868 0.033 0.000 0.931 58 T HN 0.148 nan 8.240 nan 0.000 0.541 59 L N 4.005 125.256 121.223 0.047 0.000 2.292 59 L HA 0.505 4.832 4.340 -0.022 0.000 0.284 59 L C -0.573 176.307 176.870 0.017 0.000 1.065 59 L CA -0.530 54.364 54.840 0.090 0.000 0.806 59 L CB 0.433 42.494 42.059 0.004 0.000 1.175 59 L HN 0.536 nan 8.230 nan 0.000 0.431 60 F N 0.706 120.713 119.950 0.096 0.000 2.522 60 F HA 0.360 4.875 4.527 -0.020 0.000 0.324 60 F C 0.427 176.029 175.800 -0.331 0.000 1.077 60 F CA -0.880 57.144 58.000 0.038 0.000 0.944 60 F CB 1.496 40.645 39.000 0.249 0.000 1.175 60 F HN 0.382 nan 8.300 nan 0.000 0.468 61 E N 2.535 122.210 120.200 -0.876 0.000 2.290 61 E HA 0.167 4.504 4.350 -0.022 0.000 0.277 61 E C 0.569 177.085 176.600 -0.140 0.000 1.035 61 E CA -0.034 56.031 56.400 -0.558 0.000 0.873 61 E CB 0.805 30.031 29.700 -0.790 0.000 1.029 61 E HN 0.625 nan 8.360 nan 0.000 0.419 62 L N 2.954 124.181 121.223 0.008 0.000 2.313 62 L HA 0.055 4.382 4.340 -0.022 0.000 0.214 62 L C 1.426 178.394 176.870 0.164 0.000 1.119 62 L CA 0.596 55.509 54.840 0.122 0.000 0.809 62 L CB -0.792 41.347 42.059 0.133 0.000 0.933 62 L HN 0.907 nan 8.230 nan 0.000 0.449 63 G N 0.250 109.148 108.800 0.163 0.000 2.574 63 G HA2 -0.378 3.568 3.960 -0.022 0.000 0.286 63 G HA3 -0.378 3.568 3.960 -0.022 0.000 0.286 63 G C 0.793 175.844 174.900 0.252 0.000 1.212 63 G CA 0.277 45.509 45.100 0.221 0.000 0.979 63 G HN 0.182 nan 8.290 nan 0.000 0.557 64 S N -0.215 115.633 115.700 0.247 0.000 2.493 64 S HA -0.025 4.432 4.470 -0.022 0.000 0.243 64 S C 2.381 177.111 174.600 0.216 0.000 0.991 64 S CA 1.442 59.804 58.200 0.270 0.000 0.957 64 S CB -0.179 63.220 63.200 0.332 0.000 0.756 64 S HN 0.818 nan 8.310 nan 0.000 0.521 65 V N 1.664 121.688 119.914 0.184 0.000 2.867 65 V HA -0.132 3.974 4.120 -0.022 0.000 0.260 65 V C 2.112 178.306 176.094 0.168 0.000 1.099 65 V CA 1.455 63.836 62.300 0.134 0.000 1.122 65 V CB -0.822 31.099 31.823 0.163 0.000 0.708 65 V HN 0.459 nan 8.190 nan 0.000 0.490 66 S N -0.114 115.725 115.700 0.231 0.000 2.399 66 S HA -0.201 4.256 4.470 -0.022 0.000 0.231 66 S C 1.891 176.653 174.600 0.269 0.000 1.022 66 S CA 1.147 59.530 58.200 0.304 0.000 0.983 66 S CB -0.261 63.058 63.200 0.198 0.000 0.803 66 S HN 0.645 nan 8.310 nan 0.000 0.480 67 K N 1.094 121.607 120.400 0.189 0.000 2.281 67 K HA -0.117 4.190 4.320 -0.022 0.000 0.203 67 K C 2.433 179.080 176.600 0.078 0.000 1.046 67 K CA 1.605 57.991 56.287 0.166 0.000 0.938 67 K CB -0.556 32.066 32.500 0.203 0.000 0.737 67 K HN 0.638 nan 8.250 nan 0.000 0.458 68 T N -1.128 113.371 114.554 -0.093 0.000 2.821 68 T HA -0.107 4.230 4.350 -0.022 0.000 0.267 68 T C 1.790 176.499 174.700 0.015 0.000 1.046 68 T CA 0.796 62.673 62.100 -0.372 0.000 1.139 68 T CB -0.431 67.797 68.868 -1.067 0.000 0.871 68 T HN 0.058 nan 8.240 nan 0.000 0.454 69 F N 2.139 122.162 119.950 0.121 0.000 2.134 69 F HA -0.003 4.511 4.527 -0.022 0.000 0.299 69 F C 3.027 178.902 175.800 0.125 0.000 1.097 69 F CA 1.432 59.468 58.000 0.061 0.000 1.264 69 F CB -0.973 37.942 39.000 -0.141 0.000 1.001 69 F HN 0.143 nan 8.300 nan 0.000 0.479 70 T N -0.671 114.094 114.554 0.353 0.000 2.788 70 T HA -0.133 4.204 4.350 -0.022 0.000 0.268 70 T C 2.326 177.234 174.700 0.347 0.000 1.044 70 T CA 1.369 63.691 62.100 0.371 0.000 1.139 70 T CB -0.956 68.133 68.868 0.367 0.000 0.867 70 T HN 0.451 nan 8.240 nan 0.000 0.454 71 G N 0.869 109.838 108.800 0.282 0.000 2.402 71 G HA2 -0.141 3.805 3.960 -0.022 0.000 0.216 71 G HA3 -0.141 3.805 3.960 -0.022 0.000 0.216 71 G C 1.690 176.761 174.900 0.285 0.000 1.162 71 G CA 0.713 45.973 45.100 0.266 0.000 0.777 71 G HN 0.430 nan 8.290 nan 0.000 0.539 72 V N 0.714 120.807 119.914 0.297 0.000 2.307 72 V HA -0.108 3.999 4.120 -0.022 0.000 0.245 72 V C 2.663 178.889 176.094 0.220 0.000 1.045 72 V CA 1.576 64.058 62.300 0.304 0.000 1.024 72 V CB -0.433 31.677 31.823 0.479 0.000 0.651 72 V HN 0.357 nan 8.190 nan 0.000 0.449 73 L N 1.387 122.713 121.223 0.172 0.000 2.042 73 L HA -0.065 4.262 4.340 -0.022 0.000 0.210 73 L C 2.305 179.201 176.870 0.043 0.000 1.076 73 L CA 2.524 57.383 54.840 0.031 0.000 0.749 73 L CB -1.243 40.746 42.059 -0.118 0.000 0.893 73 L HN 0.271 nan 8.230 nan 0.000 0.432 74 G N -1.199 107.685 108.800 0.140 0.000 2.418 74 G HA2 -0.193 3.754 3.960 -0.022 0.000 0.217 74 G HA3 -0.193 3.754 3.960 -0.022 0.000 0.217 74 G C 1.527 176.547 174.900 0.199 0.000 1.158 74 G CA 0.518 45.714 45.100 0.160 0.000 0.771 74 G HN 0.599 nan 8.290 nan 0.000 0.545 75 G N 0.562 109.492 108.800 0.217 0.000 2.450 75 G HA2 -0.227 3.719 3.960 -0.022 0.000 0.220 75 G HA3 -0.227 3.719 3.960 -0.022 0.000 0.220 75 G C 1.437 176.404 174.900 0.111 0.000 1.130 75 G CA 1.400 46.601 45.100 0.169 0.000 0.760 75 G HN 0.532 nan 8.290 nan 0.000 0.557 76 D N 0.290 120.743 120.400 0.089 0.000 2.149 76 D HA 0.136 4.762 4.640 -0.022 0.000 0.201 76 D C 2.632 178.944 176.300 0.020 0.000 0.972 76 D CA 1.191 55.220 54.000 0.049 0.000 0.835 76 D CB -0.234 40.586 40.800 0.033 0.000 0.966 76 D HN 0.214 nan 8.370 nan 0.000 0.476 77 A N 0.186 123.008 122.820 0.003 0.000 1.933 77 A HA -0.087 4.220 4.320 -0.022 0.000 0.218 77 A C 2.290 179.875 177.584 0.002 0.000 1.175 77 A CA 1.019 53.039 52.037 -0.028 0.000 0.628 77 A CB -0.741 18.208 19.000 -0.085 0.000 0.814 77 A HN 0.382 nan 8.150 nan 0.000 0.444 78 I N -0.228 120.365 120.570 0.038 0.000 2.142 78 I HA -0.273 3.884 4.170 -0.022 0.000 0.240 78 I C 2.979 179.124 176.117 0.046 0.000 1.078 78 I CA 1.110 62.443 61.300 0.055 0.000 1.343 78 I CB -0.425 37.628 38.000 0.089 0.000 1.046 78 I HN 0.337 nan 8.210 nan 0.000 0.405 79 A N 0.790 123.638 122.820 0.046 0.000 1.978 79 A HA -0.218 4.089 4.320 -0.022 0.000 0.220 79 A C 2.311 179.909 177.584 0.024 0.000 1.170 79 A CA 1.601 53.660 52.037 0.036 0.000 0.636 79 A CB -0.640 18.381 19.000 0.037 0.000 0.810 79 A HN 0.370 nan 8.150 nan 0.000 0.448 80 R N -1.601 118.909 120.500 0.017 0.000 2.307 80 R HA 0.149 4.476 4.340 -0.022 0.000 0.199 80 R C 1.346 177.655 176.300 0.014 0.000 1.000 80 R CA 0.553 56.658 56.100 0.008 0.000 1.023 80 R CB -0.191 30.107 30.300 -0.004 0.000 0.908 80 R HN 0.726 nan 8.270 nan 0.000 0.473 81 G N 0.938 109.752 108.800 0.023 0.000 2.143 81 G HA2 -0.307 3.640 3.960 -0.022 0.000 0.248 81 G HA3 -0.307 3.640 3.960 -0.022 0.000 0.248 81 G C 0.514 175.436 174.900 0.037 0.000 0.991 81 G CA 0.497 45.616 45.100 0.031 0.000 0.689 81 G HN 0.445 nan 8.290 nan 0.000 0.522 82 E N -0.612 119.603 120.200 0.026 0.000 2.170 82 E HA 0.253 4.590 4.350 -0.022 0.000 0.191 82 E C 1.547 178.182 176.600 0.059 0.000 0.981 82 E CA 1.171 57.588 56.400 0.029 0.000 0.830 82 E CB 0.182 29.875 29.700 -0.012 0.000 0.775 82 E HN 0.910 nan 8.360 nan 0.000 0.470 83 I N -3.001 117.590 120.570 0.034 0.000 3.279 83 I HA 0.494 4.651 4.170 -0.022 0.000 0.315 83 I C -1.377 174.793 176.117 0.089 0.000 1.187 83 I CA -1.252 60.081 61.300 0.056 0.000 0.953 83 I CB 2.262 40.150 38.000 -0.187 0.000 1.279 83 I HN -0.367 nan 8.210 nan 0.000 0.465 84 K N 1.861 122.342 120.400 0.134 0.000 2.464 84 K HA 0.480 4.786 4.320 -0.022 0.000 0.253 84 K C -0.062 176.612 176.600 0.123 0.000 0.933 84 K CA -0.781 55.575 56.287 0.116 0.000 0.801 84 K CB 2.955 35.523 32.500 0.114 0.000 1.271 84 K HN 0.617 nan 8.250 nan 0.000 0.430 85 L N 0.961 122.238 121.223 0.090 0.000 2.275 85 L HA -0.159 4.168 4.340 -0.022 0.000 0.215 85 L C 1.862 178.757 176.870 0.042 0.000 1.119 85 L CA 1.350 56.222 54.840 0.053 0.000 0.790 85 L CB -0.245 41.797 42.059 -0.028 0.000 0.919 85 L HN 0.682 nan 8.230 nan 0.000 0.443 86 S N -2.697 113.041 115.700 0.062 0.000 2.562 86 S HA 0.017 4.474 4.470 -0.022 0.000 0.221 86 S C 0.528 175.188 174.600 0.099 0.000 0.975 86 S CA -0.301 57.934 58.200 0.059 0.000 0.918 86 S CB -0.354 62.880 63.200 0.057 0.000 0.772 86 S HN 0.227 nan 8.310 nan 0.000 0.531 87 D N 4.261 124.752 120.400 0.151 0.000 2.382 87 D HA 0.258 4.885 4.640 -0.022 0.000 0.245 87 D C -2.350 174.078 176.300 0.213 0.000 1.120 87 D CA -1.463 52.655 54.000 0.198 0.000 0.890 87 D CB 0.692 41.709 40.800 0.362 0.000 1.201 87 D HN 0.196 nan 8.370 nan 0.000 0.433 88 P HA 0.041 nan 4.420 nan 0.000 0.275 88 P C 0.575 178.027 177.300 0.253 0.000 1.228 88 P CA -0.257 62.965 63.100 0.203 0.000 0.786 88 P CB 0.762 32.554 31.700 0.153 0.000 0.927 89 T N 0.780 115.521 114.554 0.312 0.000 2.803 89 T HA -0.139 4.198 4.350 -0.022 0.000 0.269 89 T C 1.714 176.554 174.700 0.235 0.000 1.052 89 T CA 2.510 64.802 62.100 0.321 0.000 1.136 89 T CB -0.988 68.104 68.868 0.373 0.000 0.864 89 T HN 0.652 nan 8.240 nan 0.000 0.467 90 T N 0.304 114.962 114.554 0.173 0.000 3.007 90 T HA -0.004 4.332 4.350 -0.022 0.000 0.270 90 T C 1.744 176.458 174.700 0.023 0.000 1.107 90 T CA 0.955 63.108 62.100 0.088 0.000 1.118 90 T CB -0.238 68.676 68.868 0.077 0.000 0.889 90 T HN 0.382 nan 8.240 nan 0.000 0.506 91 K N -0.035 120.332 120.400 -0.054 0.000 2.209 91 K HA -0.085 4.222 4.320 -0.022 0.000 0.204 91 K C 1.044 177.338 176.600 -0.509 0.000 1.048 91 K CA 1.114 57.216 56.287 -0.309 0.000 0.940 91 K CB -0.133 32.081 32.500 -0.477 0.000 0.729 91 K HN 0.527 nan 8.250 nan 0.000 0.451 92 Y N -2.463 117.872 120.300 0.059 0.000 2.449 92 Y HA 0.116 4.653 4.550 -0.022 0.000 0.254 92 Y C 0.124 176.060 175.900 0.060 0.000 1.140 92 Y CA -0.389 57.724 58.100 0.020 0.000 1.272 92 Y CB 0.656 39.099 38.460 -0.029 0.000 1.114 92 Y HN 0.118 nan 8.280 nan 0.000 0.525 93 W N 3.170 124.461 121.300 -0.016 0.000 1.851 93 W HA 0.382 5.028 4.660 -0.023 0.000 0.303 93 W C -2.414 174.050 176.519 -0.092 0.000 0.969 93 W CA -3.320 53.982 57.345 -0.071 0.000 1.537 93 W CB 0.853 30.226 29.460 -0.145 0.000 1.682 93 W HN -0.167 nan 8.180 nan 0.000 0.367 94 P HA -0.189 nan 4.420 nan 0.000 0.223 94 P C 0.822 178.101 177.300 -0.036 0.000 1.144 94 P CA 1.587 64.709 63.100 0.038 0.000 0.783 94 P CB 0.484 32.201 31.700 0.029 0.000 0.771 95 E N -0.411 119.747 120.200 -0.071 0.000 2.418 95 E HA 0.004 4.341 4.350 -0.022 0.000 0.197 95 E C 0.884 177.250 176.600 -0.391 0.000 1.026 95 E CA 0.212 56.489 56.400 -0.206 0.000 0.862 95 E CB -0.683 28.898 29.700 -0.199 0.000 0.799 95 E HN 0.298 nan 8.360 nan 0.000 0.518 96 L N 1.970 122.891 121.223 -0.504 0.000 2.384 96 L HA 0.061 4.388 4.340 -0.022 0.000 0.258 96 L C 0.938 177.669 176.870 -0.232 0.000 1.266 96 L CA 0.038 54.539 54.840 -0.566 0.000 1.162 96 L CB -0.092 41.484 42.059 -0.804 0.000 1.375 96 L HN 0.218 nan 8.230 nan 0.000 0.420 97 T N -2.240 112.230 114.554 -0.140 0.000 3.065 97 T HA 0.172 4.509 4.350 -0.022 0.000 0.252 97 T C 1.003 175.732 174.700 0.047 0.000 1.099 97 T CA 0.099 62.182 62.100 -0.027 0.000 1.063 97 T CB 0.239 69.086 68.868 -0.035 0.000 0.948 97 T HN 0.425 nan 8.240 nan 0.000 0.506 98 A N 1.660 124.531 122.820 0.084 0.000 2.540 98 A HA 0.279 4.586 4.320 -0.022 0.000 0.239 98 A C 1.254 178.956 177.584 0.198 0.000 1.061 98 A CA -0.216 51.908 52.037 0.144 0.000 0.758 98 A CB 0.091 19.213 19.000 0.204 0.000 0.991 98 A HN 0.400 nan 8.150 nan 0.000 0.502 99 K N 0.759 121.217 120.400 0.097 0.000 2.442 99 K HA -0.142 4.165 4.320 -0.022 0.000 0.198 99 K C 2.173 178.794 176.600 0.035 0.000 1.044 99 K CA 1.401 57.730 56.287 0.071 0.000 0.948 99 K CB 0.107 32.622 32.500 0.025 0.000 0.762 99 K HN 0.870 nan 8.250 nan 0.000 0.472 100 Q N -0.673 119.110 119.800 -0.028 0.000 2.364 100 Q HA -0.177 4.150 4.340 -0.022 0.000 0.207 100 Q C 0.917 176.772 176.000 -0.241 0.000 0.970 100 Q CA 1.171 56.853 55.803 -0.201 0.000 0.888 100 Q CB -0.338 28.158 28.738 -0.403 0.000 0.951 100 Q HN 0.454 nan 8.270 nan 0.000 0.469 101 W N 2.132 123.469 121.300 0.061 0.000 2.905 101 W HA 0.094 4.741 4.660 -0.023 0.000 0.251 101 W C 0.605 177.184 176.519 0.100 0.000 1.305 101 W CA -0.081 57.332 57.345 0.113 0.000 1.465 101 W CB -0.066 29.451 29.460 0.095 0.000 1.122 101 W HN 0.176 nan 8.180 nan 0.000 0.659 102 N N 0.487 119.305 118.700 0.198 0.000 2.440 102 N HA 0.257 4.984 4.740 -0.022 0.000 0.265 102 N C 1.069 176.658 175.510 0.131 0.000 1.239 102 N CA 1.877 55.018 53.050 0.152 0.000 0.909 102 N CB 0.631 39.175 38.487 0.096 0.000 1.066 102 N HN 0.214 nan 8.380 nan 0.000 0.474 103 G N 2.982 111.882 108.800 0.167 0.000 2.213 103 G HA2 -0.237 3.709 3.960 -0.022 0.000 0.236 103 G HA3 -0.237 3.709 3.960 -0.022 0.000 0.236 103 G C 0.127 175.188 174.900 0.268 0.000 0.991 103 G CA 0.103 45.311 45.100 0.180 0.000 0.629 103 G HN 0.587 nan 8.290 nan 0.000 0.517 104 I N 3.165 123.907 120.570 0.287 0.000 2.301 104 I HA 0.391 4.548 4.170 -0.022 0.000 0.292 104 I C 1.177 177.563 176.117 0.449 0.000 1.046 104 I CA 0.164 61.708 61.300 0.406 0.000 1.282 104 I CB 1.081 39.240 38.000 0.265 0.000 1.409 104 I HN 0.305 nan 8.210 nan 0.000 0.484 105 T N 2.991 117.812 114.554 0.444 0.000 2.912 105 T HA 0.439 4.775 4.350 -0.022 0.000 0.280 105 T C 1.238 176.050 174.700 0.186 0.000 0.989 105 T CA -0.867 61.358 62.100 0.208 0.000 0.995 105 T CB 1.470 70.337 68.868 -0.002 0.000 1.077 105 T HN 0.414 nan 8.240 nan 0.000 0.531 106 L N 0.450 121.784 121.223 0.185 0.000 2.127 106 L HA -0.038 4.289 4.340 -0.022 0.000 0.211 106 L C 2.515 179.405 176.870 0.034 0.000 1.089 106 L CA 0.858 55.829 54.840 0.219 0.000 0.757 106 L CB -0.782 41.443 42.059 0.277 0.000 0.899 106 L HN 0.607 nan 8.230 nan 0.000 0.434 107 L N -0.370 120.803 121.223 -0.084 0.000 2.012 107 L HA -0.248 4.079 4.340 -0.022 0.000 0.210 107 L C 2.391 179.204 176.870 -0.096 0.000 1.073 107 L CA 1.956 56.673 54.840 -0.205 0.000 0.748 107 L CB -0.642 41.299 42.059 -0.196 0.000 0.891 107 L HN 0.238 nan 8.230 nan 0.000 0.431 108 H N -1.097 118.036 119.070 0.105 0.000 2.353 108 H HA -0.136 4.407 4.556 -0.022 0.000 0.300 108 H C 2.253 177.579 175.328 -0.002 0.000 1.090 108 H CA 1.598 57.694 56.048 0.080 0.000 1.327 108 H CB -0.135 29.696 29.762 0.115 0.000 1.383 108 H HN 0.318 nan 8.280 nan 0.000 0.508 109 L N 0.163 121.473 121.223 0.146 0.000 2.017 109 L HA -0.184 4.143 4.340 -0.022 0.000 0.208 109 L C 2.830 179.649 176.870 -0.085 0.000 1.073 109 L CA 0.934 55.838 54.840 0.106 0.000 0.745 109 L CB -0.556 41.636 42.059 0.222 0.000 0.894 109 L HN 0.361 nan 8.230 nan 0.000 0.432 110 A N -0.283 122.327 122.820 -0.349 0.000 2.019 110 A HA -0.165 4.142 4.320 -0.022 0.000 0.219 110 A C 2.037 179.214 177.584 -0.679 0.000 1.164 110 A CA 2.044 53.635 52.037 -0.743 0.000 0.644 110 A CB -0.677 17.462 19.000 -1.434 0.000 0.805 110 A HN 0.536 nan 8.150 nan 0.000 0.449 111 T N -5.977 108.279 114.554 -0.497 0.000 3.174 111 T HA 0.331 4.668 4.350 -0.022 0.000 0.269 111 T C 0.244 174.664 174.700 -0.467 0.000 1.017 111 T CA 0.181 61.979 62.100 -0.504 0.000 0.899 111 T CB -0.895 67.983 68.868 0.015 0.000 1.077 111 T HN 0.698 nan 8.240 nan 0.000 0.552 112 Y N 0.926 121.220 120.300 -0.009 0.000 3.929 112 Y HA -0.274 4.263 4.550 -0.022 0.000 0.225 112 Y C 1.053 176.926 175.900 -0.045 0.000 1.200 112 Y CA 0.493 58.589 58.100 -0.006 0.000 1.791 112 Y CB -2.981 35.498 38.460 0.032 0.000 1.561 112 Y HN 0.595 nan 8.280 nan 0.000 0.657 113 T N -4.223 110.324 114.554 -0.012 0.000 3.266 113 T HA 0.679 5.016 4.350 -0.022 0.000 0.278 113 T C 1.236 175.896 174.700 -0.068 0.000 1.010 113 T CA 0.083 62.097 62.100 -0.143 0.000 0.909 113 T CB 0.852 69.358 68.868 -0.603 0.000 1.122 113 T HN 0.489 nan 8.240 nan 0.000 0.536 114 A N 1.158 124.007 122.820 0.049 0.000 2.119 114 A HA 0.593 4.899 4.320 -0.022 0.000 0.217 114 A C 1.889 179.543 177.584 0.116 0.000 1.153 114 A CA 0.603 52.657 52.037 0.028 0.000 0.692 114 A CB -0.724 18.281 19.000 0.008 0.000 0.799 114 A HN 1.465 nan 8.150 nan 0.000 0.458 115 G N -3.223 105.723 108.800 0.243 0.000 2.157 115 G HA2 0.399 4.345 3.960 -0.022 0.000 0.114 115 G HA3 0.399 4.345 3.960 -0.022 0.000 0.114 115 G C 0.969 176.034 174.900 0.275 0.000 1.041 115 G CA 0.362 45.671 45.100 0.348 0.000 0.714 115 G HN 1.952 nan 8.290 nan 0.000 0.492 116 G N -0.773 108.215 108.800 0.313 0.000 2.145 116 G HA2 -0.087 3.860 3.960 -0.022 0.000 0.176 116 G HA3 -0.087 3.860 3.960 -0.022 0.000 0.176 116 G C 0.403 175.446 174.900 0.239 0.000 1.013 116 G CA -0.034 45.100 45.100 0.057 0.000 0.689 116 G HN 1.181 nan 8.290 nan 0.000 0.506 117 L N 2.100 123.318 121.223 -0.010 0.000 2.525 117 L HA 0.249 4.576 4.340 -0.022 0.000 0.278 117 L C -0.769 176.066 176.870 -0.058 0.000 1.218 117 L CA -1.210 53.367 54.840 -0.439 0.000 0.878 117 L CB 0.472 42.265 42.059 -0.443 0.000 1.127 117 L HN 0.110 nan 8.230 nan 0.000 0.492 118 P HA -0.052 nan 4.420 nan 0.000 0.272 118 P C 0.509 177.852 177.300 0.071 0.000 1.223 118 P CA -0.484 62.676 63.100 0.100 0.000 0.784 118 P CB 1.033 32.840 31.700 0.177 0.000 0.923 119 L N 1.580 122.836 121.223 0.054 0.000 2.043 119 L HA -0.134 4.192 4.340 -0.022 0.000 0.212 119 L C 0.894 177.768 176.870 0.005 0.000 1.075 119 L CA 1.982 56.832 54.840 0.017 0.000 0.752 119 L CB -0.693 41.394 42.059 0.047 0.000 0.891 119 L HN 0.427 nan 8.230 nan 0.000 0.432 120 Q N -0.734 119.073 119.800 0.012 0.000 2.365 120 Q HA 0.447 4.773 4.340 -0.022 0.000 0.269 120 Q C -1.008 174.937 176.000 -0.091 0.000 1.061 120 Q CA -1.010 54.781 55.803 -0.020 0.000 0.816 120 Q CB 2.682 31.400 28.738 -0.033 0.000 1.325 120 Q HN -0.036 nan 8.270 nan 0.000 0.446 121 V N 3.543 123.366 119.914 -0.152 0.000 2.637 121 V HA 0.121 4.228 4.120 -0.022 0.000 0.296 121 V C -2.035 173.827 176.094 -0.388 0.000 1.046 121 V CA -1.116 60.913 62.300 -0.452 0.000 1.066 121 V CB 0.505 32.133 31.823 -0.325 0.000 0.968 121 V HN 0.655 nan 8.190 nan 0.000 0.483 122 P HA 0.089 nan 4.420 nan 0.000 0.269 122 P C 0.291 177.481 177.300 -0.184 0.000 1.209 122 P CA -0.127 62.813 63.100 -0.266 0.000 0.776 122 P CB 0.466 32.025 31.700 -0.235 0.000 0.876 123 D N 1.410 121.752 120.400 -0.097 0.000 2.263 123 D HA -0.146 4.480 4.640 -0.022 0.000 0.208 123 D C 1.380 177.650 176.300 -0.051 0.000 0.971 123 D CA 1.080 55.045 54.000 -0.058 0.000 0.867 123 D CB -0.035 40.748 40.800 -0.028 0.000 0.929 123 D HN 0.520 nan 8.370 nan 0.000 0.492 124 E N 0.344 120.511 120.200 -0.056 0.000 2.482 124 E HA -0.022 4.315 4.350 -0.022 0.000 0.196 124 E C 0.628 177.203 176.600 -0.042 0.000 1.047 124 E CA 0.026 56.405 56.400 -0.035 0.000 0.869 124 E CB -0.151 29.538 29.700 -0.019 0.000 0.836 124 E HN 0.045 nan 8.360 nan 0.000 0.520 125 V N 3.232 123.095 119.914 -0.085 0.000 2.415 125 V HA 0.021 4.128 4.120 -0.022 0.000 0.267 125 V C 0.905 176.973 176.094 -0.044 0.000 1.042 125 V CA 0.179 62.431 62.300 -0.080 0.000 1.000 125 V CB 0.734 32.442 31.823 -0.191 0.000 1.015 125 V HN 0.076 nan 8.190 nan 0.000 0.478 126 K N 2.596 122.990 120.400 -0.010 0.000 2.494 126 K HA 0.253 4.560 4.320 -0.022 0.000 0.244 126 K C 1.146 177.755 176.600 0.014 0.000 1.137 126 K CA 0.468 56.755 56.287 -0.001 0.000 0.872 126 K CB -0.619 31.884 32.500 0.005 0.000 1.456 126 K HN 0.645 nan 8.250 nan 0.000 0.435 127 S N 0.981 116.697 115.700 0.027 0.000 2.572 127 S HA -0.035 4.422 4.470 -0.022 0.000 0.267 127 S C 1.388 176.030 174.600 0.069 0.000 1.361 127 S CA 0.284 58.508 58.200 0.040 0.000 1.009 127 S CB 1.023 64.248 63.200 0.042 0.000 0.888 127 S HN 0.329 nan 8.310 nan 0.000 0.553 128 S N 0.975 116.720 115.700 0.075 0.000 2.399 128 S HA -0.160 4.297 4.470 -0.022 0.000 0.231 128 S C 2.052 176.774 174.600 0.203 0.000 1.022 128 S CA 1.647 59.919 58.200 0.121 0.000 0.983 128 S CB -1.151 62.098 63.200 0.082 0.000 0.803 128 S HN 1.004 nan 8.310 nan 0.000 0.480 129 S N 0.298 116.084 115.700 0.145 0.000 2.436 129 S HA -0.029 4.428 4.470 -0.022 0.000 0.228 129 S C 1.410 176.085 174.600 0.126 0.000 1.014 129 S CA 1.015 59.297 58.200 0.137 0.000 0.950 129 S CB -0.572 62.679 63.200 0.087 0.000 0.784 129 S HN 0.472 nan 8.310 nan 0.000 0.504 130 D N 1.333 121.800 120.400 0.112 0.000 2.178 130 D HA 0.044 4.671 4.640 -0.022 0.000 0.202 130 D C 1.758 178.144 176.300 0.143 0.000 0.974 130 D CA 0.555 54.612 54.000 0.096 0.000 0.841 130 D CB -0.394 40.440 40.800 0.057 0.000 0.953 130 D HN 0.333 nan 8.370 nan 0.000 0.478 131 L N 0.331 121.677 121.223 0.206 0.000 2.027 131 L HA -0.052 4.275 4.340 -0.022 0.000 0.206 131 L C 2.043 179.170 176.870 0.428 0.000 1.074 131 L CA 1.100 56.136 54.840 0.327 0.000 0.745 131 L CB -0.673 41.634 42.059 0.413 0.000 0.898 131 L HN 0.017 nan 8.230 nan 0.000 0.433 132 L N -0.031 121.403 121.223 0.353 0.000 2.013 132 L HA -0.257 4.070 4.340 -0.022 0.000 0.212 132 L C 2.753 179.602 176.870 -0.036 0.000 1.073 132 L CA 2.174 56.989 54.840 -0.042 0.000 0.753 132 L CB -0.775 41.239 42.059 -0.074 0.000 0.890 132 L HN 0.367 nan 8.230 nan 0.000 0.432 133 R N -1.515 119.018 120.500 0.055 0.000 2.091 133 R HA -0.253 4.074 4.340 -0.022 0.000 0.238 133 R C 2.385 178.746 176.300 0.102 0.000 1.136 133 R CA 1.974 58.109 56.100 0.058 0.000 0.959 133 R CB -0.649 29.694 30.300 0.072 0.000 0.856 133 R HN 0.457 nan 8.270 nan 0.000 0.437 134 F N 0.537 120.468 119.950 -0.031 0.000 2.069 134 F HA -0.246 4.269 4.527 -0.020 0.000 0.298 134 F C 1.479 177.266 175.800 -0.023 0.000 1.113 134 F CA 1.557 59.503 58.000 -0.090 0.000 1.214 134 F CB -0.717 38.129 39.000 -0.256 0.000 0.978 134 F HN 0.016 nan 8.300 nan 0.000 0.474 135 Y N 0.581 120.818 120.300 -0.104 0.000 2.293 135 Y HA -0.156 4.381 4.550 -0.022 0.000 0.291 135 Y C 2.636 178.650 175.900 0.190 0.000 1.137 135 Y CA 1.450 59.508 58.100 -0.070 0.000 1.202 135 Y CB -0.940 37.429 38.460 -0.152 0.000 0.990 135 Y HN 0.168 nan 8.280 nan 0.000 0.537 136 Q N 0.062 119.942 119.800 0.134 0.000 2.119 136 Q HA -0.156 4.171 4.340 -0.022 0.000 0.201 136 Q C 1.434 177.530 176.000 0.160 0.000 0.972 136 Q CA 1.460 57.341 55.803 0.130 0.000 0.847 136 Q CB -0.510 28.219 28.738 -0.015 0.000 0.903 136 Q HN 0.669 nan 8.270 nan 0.000 0.433 137 N N -0.689 118.072 118.700 0.101 0.000 2.424 137 N HA -0.063 4.663 4.740 -0.022 0.000 0.178 137 N C 0.068 175.607 175.510 0.048 0.000 1.060 137 N CA -0.355 52.730 53.050 0.059 0.000 0.901 137 N CB 0.076 38.594 38.487 0.051 0.000 0.979 137 N HN 0.172 nan 8.380 nan 0.000 0.451 138 W N 2.968 124.188 121.300 -0.132 0.000 2.264 138 W HA 0.030 4.677 4.660 -0.022 0.000 0.331 138 W C -0.565 175.867 176.519 -0.146 0.000 1.364 138 W CA -0.066 57.164 57.345 -0.192 0.000 1.253 138 W CB 0.518 29.794 29.460 -0.307 0.000 1.215 138 W HN -0.054 nan 8.180 nan 0.000 0.561 139 Q N 8.691 127.946 119.800 -0.908 0.000 2.368 139 Q HA 0.297 4.623 4.340 -0.022 0.000 0.263 139 Q C -2.031 173.136 176.000 -1.388 0.000 1.009 139 Q CA -2.118 53.100 55.803 -0.975 0.000 0.818 139 Q CB 1.102 29.544 28.738 -0.493 0.000 1.239 139 Q HN 0.387 nan 8.270 nan 0.000 0.464 140 P HA 0.057 nan 4.420 nan 0.000 0.268 140 P C -0.189 176.690 177.300 -0.701 0.000 1.205 140 P CA 0.087 62.477 63.100 -1.184 0.000 0.771 140 P CB 1.041 32.160 31.700 -0.968 0.000 0.858 141 A N 2.981 125.354 122.820 -0.745 0.000 2.030 141 A HA 0.116 4.423 4.320 -0.022 0.000 0.215 141 A C 0.357 177.510 177.584 -0.718 0.000 1.164 141 A CA 0.576 52.096 52.037 -0.862 0.000 0.697 141 A CB -0.165 17.998 19.000 -1.395 0.000 0.827 141 A HN 0.586 nan 8.150 nan 0.000 0.457 142 W N -2.093 119.152 121.300 -0.091 0.000 2.962 142 W HA 0.695 5.342 4.660 -0.022 0.000 0.341 142 W C 0.082 176.536 176.519 -0.108 0.000 1.155 142 W CA -1.544 55.751 57.345 -0.083 0.000 1.165 142 W CB 0.822 30.248 29.460 -0.056 0.000 1.435 142 W HN 0.159 nan 8.180 nan 0.000 0.546 143 A N 3.936 126.840 122.820 0.140 0.000 2.466 143 A HA 0.422 4.728 4.320 -0.022 0.000 0.238 143 A C -1.854 175.731 177.584 0.002 0.000 1.074 143 A CA -0.743 51.311 52.037 0.030 0.000 0.774 143 A CB -0.763 18.254 19.000 0.030 0.000 1.015 143 A HN 0.235 nan 8.150 nan 0.000 0.498 144 P HA 0.208 nan 4.420 nan 0.000 0.269 144 P C 0.724 177.841 177.300 -0.305 0.000 1.215 144 P CA 1.318 64.216 63.100 -0.335 0.000 0.780 144 P CB 0.626 32.006 31.700 -0.534 0.000 0.898 145 G N 1.418 109.972 108.800 -0.410 0.000 2.160 145 G HA2 -0.270 3.677 3.960 -0.022 0.000 0.251 145 G HA3 -0.270 3.677 3.960 -0.022 0.000 0.251 145 G C 0.626 175.462 174.900 -0.106 0.000 1.008 145 G CA 0.794 45.824 45.100 -0.117 0.000 0.724 145 G HN 0.754 nan 8.290 nan 0.000 0.514 146 T N -4.440 110.019 114.554 -0.159 0.000 3.019 146 T HA 0.450 4.787 4.350 -0.022 0.000 0.247 146 T C 0.728 175.274 174.700 -0.258 0.000 0.992 146 T CA 0.890 62.915 62.100 -0.125 0.000 1.036 146 T CB 0.583 69.410 68.868 -0.069 0.000 1.063 146 T HN 0.466 nan 8.240 nan 0.000 0.476 147 Q N 0.332 119.928 119.800 -0.339 0.000 2.421 147 Q HA 0.531 4.858 4.340 -0.022 0.000 0.280 147 Q C -1.433 174.391 176.000 -0.294 0.000 1.085 147 Q CA -0.865 54.651 55.803 -0.478 0.000 0.807 147 Q CB 3.237 31.305 28.738 -1.116 0.000 1.405 147 Q HN 0.213 nan 8.270 nan 0.000 0.419 148 R N 1.738 122.104 120.500 -0.223 0.000 2.346 148 R HA 0.564 4.891 4.340 -0.022 0.000 0.311 148 R C -1.600 174.738 176.300 0.062 0.000 0.983 148 R CA -0.561 55.513 56.100 -0.044 0.000 0.880 148 R CB 0.725 31.021 30.300 -0.007 0.000 1.100 148 R HN 0.476 nan 8.270 nan 0.000 0.453 149 L N 5.676 127.016 121.223 0.194 0.000 2.457 149 L HA 0.256 4.582 4.340 -0.022 0.000 0.266 149 L C -1.417 175.518 176.870 0.107 0.000 0.979 149 L CA -0.629 54.336 54.840 0.209 0.000 0.857 149 L CB 1.078 43.357 42.059 0.368 0.000 1.213 149 L HN 0.649 nan 8.230 nan 0.000 0.418 150 Y N 4.613 124.800 120.300 -0.187 0.000 2.881 150 Y HA 0.322 4.858 4.550 -0.023 0.000 0.335 150 Y C 0.117 175.817 175.900 -0.334 0.000 1.263 150 Y CA 1.004 58.753 58.100 -0.584 0.000 1.572 150 Y CB 0.423 38.637 38.460 -0.410 0.000 1.237 150 Y HN 0.811 nan 8.280 nan 0.000 0.568 151 A N 5.785 128.148 122.820 -0.761 0.000 2.488 151 A HA 0.297 4.604 4.320 -0.022 0.000 0.295 151 A C -0.165 177.279 177.584 -0.233 0.000 1.045 151 A CA -0.921 50.932 52.037 -0.308 0.000 0.703 151 A CB 0.930 19.912 19.000 -0.030 0.000 1.271 151 A HN 0.811 nan 8.150 nan 0.000 0.400 152 N N 1.105 119.716 118.700 -0.148 0.000 2.270 152 N HA -0.132 4.594 4.740 -0.022 0.000 0.181 152 N C 1.967 177.530 175.510 0.089 0.000 1.016 152 N CA 1.788 54.835 53.050 -0.004 0.000 0.870 152 N CB -0.046 38.504 38.487 0.104 0.000 0.979 152 N HN 0.828 nan 8.380 nan 0.000 0.431 153 S N -0.792 114.978 115.700 0.117 0.000 2.507 153 S HA 0.020 4.477 4.470 -0.022 0.000 0.235 153 S C 1.999 176.785 174.600 0.311 0.000 0.988 153 S CA 0.951 59.305 58.200 0.258 0.000 0.944 153 S CB 0.022 63.412 63.200 0.316 0.000 0.762 153 S HN 0.190 nan 8.310 nan 0.000 0.526 154 S N 1.127 116.945 115.700 0.198 0.000 2.357 154 S HA 0.260 4.717 4.470 -0.022 0.000 0.209 154 S C 1.629 176.339 174.600 0.182 0.000 1.023 154 S CA 0.375 58.688 58.200 0.189 0.000 0.933 154 S CB -0.581 62.745 63.200 0.210 0.000 0.897 154 S HN 0.560 nan 8.310 nan 0.000 0.529 155 I N 1.379 122.068 120.570 0.199 0.000 2.493 155 I HA -0.000 4.156 4.170 -0.022 0.000 0.254 155 I C 2.105 178.321 176.117 0.164 0.000 1.160 155 I CA 1.293 62.699 61.300 0.176 0.000 1.445 155 I CB -0.624 37.473 38.000 0.162 0.000 1.086 155 I HN 0.483 nan 8.210 nan 0.000 0.433 156 G N 1.079 109.936 108.800 0.094 0.000 2.440 156 G HA2 -0.302 3.645 3.960 -0.022 0.000 0.218 156 G HA3 -0.302 3.645 3.960 -0.022 0.000 0.218 156 G C 1.541 176.409 174.900 -0.053 0.000 1.154 156 G CA 0.942 46.027 45.100 -0.026 0.000 0.767 156 G HN 0.410 nan 8.290 nan 0.000 0.552 157 L N -0.222 121.028 121.223 0.045 0.000 2.093 157 L HA 0.154 4.481 4.340 -0.022 0.000 0.208 157 L C 2.407 179.237 176.870 -0.068 0.000 1.085 157 L CA 1.453 56.268 54.840 -0.042 0.000 0.755 157 L CB -0.730 41.260 42.059 -0.115 0.000 0.904 157 L HN 0.226 nan 8.230 nan 0.000 0.435 158 F N 0.546 120.446 119.950 -0.083 0.000 2.095 158 F HA -0.094 4.420 4.527 -0.022 0.000 0.298 158 F C 2.165 177.909 175.800 -0.095 0.000 1.104 158 F CA 1.818 59.770 58.000 -0.081 0.000 1.232 158 F CB -1.087 37.877 39.000 -0.060 0.000 0.987 158 F HN 0.113 nan 8.300 nan 0.000 0.475 159 G N -0.330 108.290 108.800 -0.299 0.000 2.418 159 G HA2 -0.214 3.733 3.960 -0.022 0.000 0.217 159 G HA3 -0.214 3.733 3.960 -0.022 0.000 0.217 159 G C 1.799 176.524 174.900 -0.291 0.000 1.158 159 G CA 0.892 45.804 45.100 -0.315 0.000 0.771 159 G HN 0.665 nan 8.290 nan 0.000 0.545 160 A N 0.241 122.856 122.820 -0.342 0.000 1.968 160 A HA 0.216 4.523 4.320 -0.022 0.000 0.217 160 A C 2.392 179.791 177.584 -0.307 0.000 1.169 160 A CA 0.997 52.856 52.037 -0.297 0.000 0.638 160 A CB -0.239 18.563 19.000 -0.330 0.000 0.812 160 A HN 0.359 nan 8.150 nan 0.000 0.446 161 L N -1.118 119.890 121.223 -0.359 0.000 2.131 161 L HA -0.052 4.274 4.340 -0.022 0.000 0.206 161 L C 3.048 179.638 176.870 -0.468 0.000 1.087 161 L CA 0.761 55.386 54.840 -0.358 0.000 0.767 161 L CB -0.647 41.246 42.059 -0.276 0.000 0.917 161 L HN 0.402 nan 8.230 nan 0.000 0.441 162 A N 0.680 123.152 122.820 -0.580 0.000 1.917 162 A HA -0.203 4.104 4.320 -0.022 0.000 0.219 162 A C 2.171 179.536 177.584 -0.366 0.000 1.182 162 A CA 2.258 53.935 52.037 -0.599 0.000 0.633 162 A CB -0.927 17.585 19.000 -0.813 0.000 0.819 162 A HN 0.352 nan 8.150 nan 0.000 0.448 163 V N -3.132 116.631 119.914 -0.253 0.000 3.573 163 V HA 0.034 4.141 4.120 -0.022 0.000 0.270 163 V C 1.678 177.688 176.094 -0.140 0.000 1.221 163 V CA 1.376 63.573 62.300 -0.171 0.000 1.163 163 V CB -0.627 31.126 31.823 -0.118 0.000 0.847 163 V HN 0.452 nan 8.190 nan 0.000 0.468 164 K N 1.191 121.500 120.400 -0.151 0.000 2.032 164 K HA -0.067 4.240 4.320 -0.022 0.000 0.209 164 K C 0.073 176.653 176.600 -0.033 0.000 1.048 164 K CA 2.046 58.282 56.287 -0.085 0.000 0.927 164 K CB -1.412 31.057 32.500 -0.052 0.000 0.712 164 K HN 0.466 nan 8.250 nan 0.000 0.441 165 P HA -0.162 nan 4.420 nan 0.000 0.218 165 P C 1.449 178.739 177.300 -0.016 0.000 1.148 165 P CA 1.517 64.630 63.100 0.022 0.000 0.822 165 P CB -0.017 31.717 31.700 0.057 0.000 0.784 166 S N -1.388 114.283 115.700 -0.048 0.000 2.419 166 S HA -0.067 4.390 4.470 -0.022 0.000 0.235 166 S C 1.953 176.522 174.600 -0.052 0.000 1.019 166 S CA 1.523 59.689 58.200 -0.057 0.000 0.982 166 S CB -1.512 61.637 63.200 -0.086 0.000 0.789 166 S HN 0.313 nan 8.310 nan 0.000 0.490 167 G N 0.520 109.289 108.800 -0.052 0.000 2.241 167 G HA2 -0.227 3.720 3.960 -0.022 0.000 0.244 167 G HA3 -0.227 3.720 3.960 -0.022 0.000 0.244 167 G C 0.018 174.884 174.900 -0.057 0.000 0.998 167 G CA 0.290 45.362 45.100 -0.047 0.000 0.621 167 G HN 0.597 nan 8.290 nan 0.000 0.519 168 L N 1.922 123.101 121.223 -0.073 0.000 2.421 168 L HA 0.610 4.937 4.340 -0.022 0.000 0.263 168 L C 1.437 178.256 176.870 -0.085 0.000 1.122 168 L CA -0.211 54.579 54.840 -0.084 0.000 0.804 168 L CB 1.290 43.283 42.059 -0.111 0.000 1.150 168 L HN 0.406 nan 8.230 nan 0.000 0.457 169 S N 0.183 115.837 115.700 -0.077 0.000 2.614 169 S HA 0.137 4.594 4.470 -0.022 0.000 0.265 169 S C 0.796 175.359 174.600 -0.061 0.000 1.303 169 S CA -0.478 57.691 58.200 -0.052 0.000 1.000 169 S CB 0.595 63.771 63.200 -0.041 0.000 0.935 169 S HN 0.545 nan 8.310 nan 0.000 0.551 170 F N 1.146 121.002 119.950 -0.157 0.000 2.095 170 F HA -0.106 4.408 4.527 -0.022 0.000 0.298 170 F C 2.533 178.218 175.800 -0.192 0.000 1.104 170 F CA 2.277 60.168 58.000 -0.181 0.000 1.232 170 F CB -0.424 38.469 39.000 -0.179 0.000 0.987 170 F HN 0.946 nan 8.300 nan 0.000 0.475 171 E N -0.577 119.577 120.200 -0.077 0.000 2.077 171 E HA -0.258 4.079 4.350 -0.022 0.000 0.193 171 E C 2.197 178.644 176.600 -0.255 0.000 0.989 171 E CA 1.251 57.550 56.400 -0.169 0.000 0.800 171 E CB -0.198 29.483 29.700 -0.032 0.000 0.746 171 E HN 0.400 nan 8.360 nan 0.000 0.452 172 Q N -0.155 119.534 119.800 -0.186 0.000 2.167 172 Q HA -0.090 4.237 4.340 -0.022 0.000 0.202 172 Q C 1.999 177.854 176.000 -0.243 0.000 0.970 172 Q CA 1.283 56.982 55.803 -0.173 0.000 0.855 172 Q CB -0.128 28.541 28.738 -0.116 0.000 0.911 172 Q HN 0.391 nan 8.270 nan 0.000 0.438 173 A N 0.329 122.965 122.820 -0.307 0.000 1.873 173 A HA -0.177 4.130 4.320 -0.022 0.000 0.215 173 A C 2.096 179.406 177.584 -0.457 0.000 1.186 173 A CA 1.606 53.441 52.037 -0.336 0.000 0.616 173 A CB -0.425 18.366 19.000 -0.348 0.000 0.823 173 A HN 0.331 nan 8.150 nan 0.000 0.442 174 M N -0.499 118.689 119.600 -0.687 0.000 2.067 174 M HA -0.169 4.298 4.480 -0.022 0.000 0.260 174 M C 2.131 177.850 176.300 -0.968 0.000 1.069 174 M CA 1.800 56.537 55.300 -0.940 0.000 1.117 174 M CB -0.597 31.270 32.600 -1.221 0.000 1.334 174 M HN 0.398 nan 8.290 nan 0.000 0.407 175 Q N -0.843 118.537 119.800 -0.700 0.000 2.030 175 Q HA -0.154 4.173 4.340 -0.022 0.000 0.204 175 Q C 2.091 177.959 176.000 -0.219 0.000 0.986 175 Q CA 2.427 58.017 55.803 -0.355 0.000 0.843 175 Q CB -0.915 27.741 28.738 -0.137 0.000 0.904 175 Q HN 0.575 nan 8.270 nan 0.000 0.420 176 T N 0.817 115.245 114.554 -0.211 0.000 2.857 176 T HA -0.052 4.285 4.350 -0.022 0.000 0.266 176 T C 1.745 176.372 174.700 -0.122 0.000 1.048 176 T CA 1.053 63.071 62.100 -0.137 0.000 1.139 176 T CB -0.001 68.792 68.868 -0.125 0.000 0.874 176 T HN 0.266 nan 8.240 nan 0.000 0.455 177 R N -0.213 120.187 120.500 -0.167 0.000 2.282 177 R HA 0.296 4.623 4.340 -0.022 0.000 0.195 177 R C 1.511 177.766 176.300 -0.075 0.000 0.909 177 R CA 0.235 56.266 56.100 -0.114 0.000 1.039 177 R CB 0.395 30.616 30.300 -0.131 0.000 1.015 177 R HN 0.228 nan 8.270 nan 0.000 0.513 178 V N -0.804 119.034 119.914 -0.127 0.000 3.134 178 V HA 0.029 4.136 4.120 -0.022 0.000 0.222 178 V C 1.447 177.623 176.094 0.137 0.000 1.247 178 V CA 0.423 62.724 62.300 0.001 0.000 1.281 178 V CB -0.344 31.445 31.823 -0.056 0.000 1.169 178 V HN -0.043 nan 8.190 nan 0.000 0.512 179 F N 1.507 121.381 119.950 -0.127 0.000 2.046 179 F HA -0.180 4.334 4.527 -0.022 0.000 0.297 179 F C 2.645 178.363 175.800 -0.136 0.000 1.123 179 F CA 1.704 59.590 58.000 -0.189 0.000 1.199 179 F CB -1.303 37.498 39.000 -0.332 0.000 0.972 179 F HN 0.184 nan 8.300 nan 0.000 0.474 180 Q N -0.213 119.635 119.800 0.080 0.000 2.030 180 Q HA -0.177 4.150 4.340 -0.022 0.000 0.204 180 Q C -0.297 175.715 176.000 0.020 0.000 0.986 180 Q CA 2.116 57.925 55.803 0.010 0.000 0.843 180 Q CB -1.481 27.246 28.738 -0.018 0.000 0.904 180 Q HN 0.268 nan 8.270 nan 0.000 0.420 181 P HA -0.146 nan 4.420 nan 0.000 0.218 181 P C 0.537 177.872 177.300 0.059 0.000 1.148 181 P CA 1.180 64.302 63.100 0.036 0.000 0.822 181 P CB 0.070 31.791 31.700 0.036 0.000 0.784 182 L N -1.169 120.114 121.223 0.100 0.000 2.611 182 L HA 0.158 4.485 4.340 -0.022 0.000 0.229 182 L C 0.348 177.270 176.870 0.085 0.000 1.137 182 L CA 0.010 54.927 54.840 0.128 0.000 0.901 182 L CB -0.597 41.612 42.059 0.251 0.000 1.098 182 L HN -0.042 nan 8.230 nan 0.000 0.456 183 K N 1.023 121.448 120.400 0.042 0.000 3.077 183 K HA -0.175 4.132 4.320 -0.022 0.000 0.264 183 K C -0.299 176.288 176.600 -0.021 0.000 1.008 183 K CA 0.584 56.874 56.287 0.005 0.000 0.740 183 K CB -1.898 30.611 32.500 0.015 0.000 1.273 183 K HN 0.385 nan 8.250 nan 0.000 0.477 184 L N 1.364 122.548 121.223 -0.065 0.000 2.352 184 L HA 0.172 4.499 4.340 -0.022 0.000 0.272 184 L C 1.095 177.740 176.870 -0.376 0.000 1.109 184 L CA -0.486 54.240 54.840 -0.190 0.000 0.952 184 L CB 0.273 42.178 42.059 -0.256 0.000 1.314 184 L HN 0.127 nan 8.230 nan 0.000 0.427 185 N N 0.122 118.646 118.700 -0.294 0.000 2.398 185 N HA -0.014 4.713 4.740 -0.022 0.000 0.188 185 N C 0.364 175.310 175.510 -0.939 0.000 1.122 185 N CA 0.534 53.291 53.050 -0.490 0.000 0.866 185 N CB 0.340 38.667 38.487 -0.267 0.000 0.970 185 N HN 0.576 nan 8.380 nan 0.000 0.462 186 H N -1.077 117.658 119.070 -0.559 0.000 2.505 186 H HA 0.314 4.857 4.556 -0.023 0.000 0.260 186 H C -0.579 174.243 175.328 -0.844 0.000 1.168 186 H CA -0.134 55.609 56.048 -0.508 0.000 0.945 186 H CB 0.427 30.118 29.762 -0.119 0.000 1.800 186 H HN -0.180 nan 8.280 nan 0.000 0.586 187 T N 0.500 114.229 114.554 -1.375 0.000 2.792 187 T HA 0.379 4.716 4.350 -0.022 0.000 0.280 187 T C -0.977 172.747 174.700 -1.625 0.000 0.990 187 T CA -0.611 60.682 62.100 -1.346 0.000 0.960 187 T CB 1.031 69.006 68.868 -1.488 0.000 0.939 187 T HN 0.279 nan 8.240 nan 0.000 0.439 188 W N 1.830 122.796 121.300 -0.556 0.000 3.032 188 W HA 0.577 5.225 4.660 -0.021 0.000 0.335 188 W C 0.559 176.946 176.519 -0.220 0.000 1.154 188 W CA -0.861 56.294 57.345 -0.316 0.000 1.204 188 W CB 1.031 30.311 29.460 -0.300 0.000 1.416 188 W HN 0.466 nan 8.180 nan 0.000 0.521 189 I N 1.209 121.876 120.570 0.162 0.000 2.731 189 I HA 0.010 4.167 4.170 -0.022 0.000 0.260 189 I C -0.066 176.056 176.117 0.008 0.000 1.138 189 I CA 0.658 61.998 61.300 0.066 0.000 1.461 189 I CB -0.021 38.031 38.000 0.088 0.000 1.128 189 I HN 0.378 nan 8.210 nan 0.000 0.438 190 N N 0.162 118.879 118.700 0.029 0.000 2.443 190 N HA 0.292 5.019 4.740 -0.022 0.000 0.269 190 N C -0.896 174.505 175.510 -0.180 0.000 0.985 190 N CA -0.324 52.683 53.050 -0.072 0.000 0.921 190 N CB 2.449 40.902 38.487 -0.057 0.000 1.195 190 N HN -0.213 nan 8.380 nan 0.000 0.492 191 V N 4.312 124.028 119.914 -0.331 0.000 2.446 191 V HA 0.182 4.288 4.120 -0.022 0.000 0.276 191 V C -1.507 174.261 176.094 -0.544 0.000 1.030 191 V CA -1.044 60.905 62.300 -0.585 0.000 1.033 191 V CB -0.025 31.373 31.823 -0.709 0.000 0.993 191 V HN 0.615 nan 8.190 nan 0.000 0.477 192 P HA 0.235 nan 4.420 nan 0.000 0.274 192 P C -2.306 174.769 177.300 -0.376 0.000 1.237 192 P CA -1.720 61.064 63.100 -0.528 0.000 0.793 192 P CB 0.530 31.836 31.700 -0.656 0.000 0.977 193 P HA -0.213 nan 4.420 nan 0.000 0.216 193 P C 1.496 178.708 177.300 -0.146 0.000 1.154 193 P CA 2.310 65.320 63.100 -0.149 0.000 0.865 193 P CB -0.471 31.168 31.700 -0.103 0.000 0.789 194 A N -0.279 122.439 122.820 -0.171 0.000 2.076 194 A HA -0.189 4.118 4.320 -0.022 0.000 0.220 194 A C 1.766 179.271 177.584 -0.133 0.000 1.160 194 A CA 1.537 53.495 52.037 -0.132 0.000 0.653 194 A CB -0.730 18.194 19.000 -0.127 0.000 0.801 194 A HN 0.149 nan 8.150 nan 0.000 0.455 195 E N -0.618 119.445 120.200 -0.229 0.000 2.498 195 E HA 0.043 4.380 4.350 -0.022 0.000 0.203 195 E C 1.153 177.681 176.600 -0.120 0.000 1.013 195 E CA 0.039 56.331 56.400 -0.180 0.000 0.927 195 E CB -0.073 29.425 29.700 -0.338 0.000 1.012 195 E HN 0.741 nan 8.360 nan 0.000 0.482 196 E N 1.742 121.879 120.200 -0.104 0.000 2.118 196 E HA -0.193 4.144 4.350 -0.022 0.000 0.195 196 E C 1.883 178.504 176.600 0.035 0.000 0.992 196 E CA 1.073 57.465 56.400 -0.015 0.000 0.804 196 E CB 0.083 29.780 29.700 -0.005 0.000 0.741 196 E HN 0.074 nan 8.360 nan 0.000 0.458 197 K N 0.842 121.258 120.400 0.026 0.000 2.281 197 K HA -0.180 4.126 4.320 -0.022 0.000 0.203 197 K C 0.674 177.311 176.600 0.061 0.000 1.046 197 K CA 1.515 57.832 56.287 0.050 0.000 0.938 197 K CB -0.467 32.058 32.500 0.041 0.000 0.737 197 K HN 0.159 nan 8.250 nan 0.000 0.458 198 N N -0.556 118.177 118.700 0.055 0.000 2.236 198 N HA 0.013 4.740 4.740 -0.022 0.000 0.196 198 N C -0.699 174.864 175.510 0.089 0.000 1.114 198 N CA -0.323 52.765 53.050 0.064 0.000 0.859 198 N CB 0.183 38.708 38.487 0.064 0.000 0.982 198 N HN 0.215 nan 8.380 nan 0.000 0.493 199 Y N 2.268 122.503 120.300 -0.108 0.000 2.585 199 Y HA 0.323 4.862 4.550 -0.018 0.000 0.354 199 Y C 0.405 176.210 175.900 -0.158 0.000 1.024 199 Y CA -1.373 56.616 58.100 -0.185 0.000 1.321 199 Y CB 0.118 38.397 38.460 -0.303 0.000 1.151 199 Y HN 0.000 nan 8.280 nan 0.000 0.525 200 A N 5.873 128.730 122.820 0.062 0.000 2.507 200 A HA -0.027 4.280 4.320 -0.022 0.000 0.235 200 A C -1.026 176.563 177.584 0.008 0.000 1.070 200 A CA -0.053 52.000 52.037 0.028 0.000 0.768 200 A CB 0.289 19.259 19.000 -0.050 0.000 1.011 200 A HN 0.929 nan 8.150 nan 0.000 0.502 201 W N 0.197 121.530 121.300 0.055 0.000 2.381 201 W HA 0.504 5.160 4.660 -0.007 0.000 0.329 201 W C 0.824 177.057 176.519 -0.476 0.000 1.157 201 W CA 0.403 57.605 57.345 -0.237 0.000 1.240 201 W CB 1.365 30.504 29.460 -0.536 0.000 1.199 201 W HN 0.940 nan 8.180 nan 0.000 0.579 202 G N 1.339 109.956 108.800 -0.305 0.000 2.476 202 G HA2 0.499 4.446 3.960 -0.022 0.000 0.286 202 G HA3 0.499 4.446 3.960 -0.022 0.000 0.286 202 G C -2.127 172.419 174.900 -0.590 0.000 1.177 202 G CA -0.422 44.221 45.100 -0.761 0.000 0.870 202 G HN 0.419 nan 8.290 nan 0.000 0.528 203 Y N -0.224 119.985 120.300 -0.150 0.000 2.338 203 Y HA 0.518 5.054 4.550 -0.025 0.000 0.333 203 Y C 0.411 176.303 175.900 -0.013 0.000 0.968 203 Y CA -0.822 57.248 58.100 -0.049 0.000 1.123 203 Y CB 2.251 40.687 38.460 -0.040 0.000 1.165 203 Y HN 0.545 nan 8.280 nan 0.000 0.452 204 R N 2.792 123.353 120.500 0.101 0.000 2.476 204 R HA 0.325 4.652 4.340 -0.022 0.000 0.305 204 R C -0.550 175.793 176.300 0.071 0.000 0.965 204 R CA -0.349 55.801 56.100 0.083 0.000 0.867 204 R CB 0.786 31.123 30.300 0.061 0.000 1.176 204 R HN 0.729 nan 8.270 nan 0.000 0.447 205 E N 2.802 123.042 120.200 0.067 0.000 2.539 205 E HA -0.245 4.092 4.350 -0.022 0.000 0.253 205 E C 0.577 177.206 176.600 0.049 0.000 1.145 205 E CA 1.480 57.908 56.400 0.047 0.000 0.738 205 E CB -1.476 28.243 29.700 0.031 0.000 1.308 205 E HN 1.183 nan 8.360 nan 0.000 0.409 206 G N -0.694 108.155 108.800 0.081 0.000 2.205 206 G HA2 -0.368 3.579 3.960 -0.022 0.000 0.261 206 G HA3 -0.368 3.579 3.960 -0.022 0.000 0.261 206 G C 0.248 175.228 174.900 0.134 0.000 0.980 206 G CA 0.819 45.971 45.100 0.086 0.000 0.632 206 G HN 0.314 nan 8.290 nan 0.000 0.533 207 K N 0.729 121.185 120.400 0.095 0.000 2.159 207 K HA 0.702 5.008 4.320 -0.022 0.000 0.266 207 K C 0.443 176.980 176.600 -0.104 0.000 0.975 207 K CA -0.052 56.240 56.287 0.008 0.000 0.865 207 K CB 1.806 34.282 32.500 -0.039 0.000 1.087 207 K HN 0.463 nan 8.250 nan 0.000 0.446 208 A N 2.377 125.009 122.820 -0.314 0.000 2.454 208 A HA 0.392 4.699 4.320 -0.022 0.000 0.260 208 A C -0.059 177.310 177.584 -0.358 0.000 1.106 208 A CA -0.359 51.264 52.037 -0.690 0.000 0.780 208 A CB -0.216 18.179 19.000 -1.009 0.000 1.044 208 A HN 0.535 nan 8.150 nan 0.000 0.498 209 V N 0.916 120.752 119.914 -0.129 0.000 3.049 209 V HA 0.704 4.810 4.120 -0.022 0.000 0.309 209 V C -0.703 175.522 176.094 0.219 0.000 1.148 209 V CA -0.847 61.501 62.300 0.080 0.000 0.990 209 V CB 1.291 33.147 31.823 0.055 0.000 1.039 209 V HN 0.973 nan 8.190 nan 0.000 0.430 210 H N 0.223 119.430 119.070 0.227 0.000 2.797 210 H HA 0.691 5.236 4.556 -0.018 0.000 0.372 210 H C -0.673 174.755 175.328 0.166 0.000 1.168 210 H CA -0.979 55.143 56.048 0.122 0.000 1.163 210 H CB 2.348 32.049 29.762 -0.101 0.000 1.778 210 H HN 0.783 nan 8.280 nan 0.000 0.551 211 V N 2.242 122.344 119.914 0.313 0.000 2.599 211 V HA 0.005 4.112 4.120 -0.022 0.000 0.300 211 V C -0.146 176.070 176.094 0.202 0.000 1.034 211 V CA 0.291 62.733 62.300 0.236 0.000 1.115 211 V CB 0.762 32.726 31.823 0.235 0.000 0.934 211 V HN 0.730 nan 8.190 nan 0.000 0.485 212 S N 7.537 123.340 115.700 0.171 0.000 2.580 212 S HA 0.421 4.878 4.470 -0.022 0.000 0.274 212 S C -2.235 172.454 174.600 0.147 0.000 1.329 212 S CA -0.598 57.686 58.200 0.139 0.000 1.036 212 S CB 1.002 64.265 63.200 0.104 0.000 0.919 212 S HN 0.824 nan 8.310 nan 0.000 0.515 213 P HA 0.442 nan 4.420 nan 0.000 0.269 213 P C -0.146 177.204 177.300 0.083 0.000 1.209 213 P CA -0.059 63.086 63.100 0.076 0.000 0.776 213 P CB 0.487 32.214 31.700 0.045 0.000 0.876 214 G N 0.074 108.915 108.800 0.067 0.000 2.646 214 G HA2 0.556 4.503 3.960 -0.022 0.000 0.291 214 G HA3 0.556 4.503 3.960 -0.022 0.000 0.291 214 G C -1.479 173.422 174.900 0.002 0.000 1.445 214 G CA -0.511 44.632 45.100 0.071 0.000 0.814 214 G HN 0.530 nan 8.290 nan 0.000 0.495 215 A N 0.244 123.057 122.820 -0.013 0.000 2.477 215 A HA 0.554 4.860 4.320 -0.022 0.000 0.246 215 A C 1.428 178.970 177.584 -0.070 0.000 1.078 215 A CA 0.380 52.389 52.037 -0.046 0.000 0.770 215 A CB -0.359 18.607 19.000 -0.057 0.000 1.011 215 A HN 1.739 nan 8.150 nan 0.000 0.494 216 L N 0.443 121.595 121.223 -0.119 0.000 4.179 216 L HA -0.328 3.999 4.340 -0.022 0.000 0.418 216 L C 1.234 177.893 176.870 -0.351 0.000 1.168 216 L CA 0.721 55.441 54.840 -0.200 0.000 0.972 216 L CB -1.764 40.236 42.059 -0.098 0.000 2.005 216 L HN 1.015 nan 8.230 nan 0.000 0.935 217 D N 0.212 120.362 120.400 -0.416 0.000 2.144 217 D HA -0.146 4.481 4.640 -0.022 0.000 0.199 217 D C 1.946 177.802 176.300 -0.741 0.000 0.984 217 D CA 1.465 54.931 54.000 -0.891 0.000 0.834 217 D CB -0.060 40.388 40.800 -0.586 0.000 0.955 217 D HN 0.455 nan 8.370 nan 0.000 0.465 218 A N 0.666 123.233 122.820 -0.421 0.000 1.902 218 A HA -0.188 4.119 4.320 -0.022 0.000 0.217 218 A C 2.092 179.486 177.584 -0.316 0.000 1.181 218 A CA 1.770 53.653 52.037 -0.257 0.000 0.623 218 A CB -0.604 18.333 19.000 -0.104 0.000 0.818 218 A HN 0.204 nan 8.150 nan 0.000 0.443 219 E N -0.371 119.436 120.200 -0.655 0.000 2.152 219 E HA 0.134 4.471 4.350 -0.022 0.000 0.192 219 E C 1.928 178.378 176.600 -0.250 0.000 0.983 219 E CA 1.207 57.158 56.400 -0.748 0.000 0.818 219 E CB -0.205 28.965 29.700 -0.883 0.000 0.758 219 E HN 0.591 nan 8.360 nan 0.000 0.467 220 A N -0.473 122.200 122.820 -0.244 0.000 2.055 220 A HA 0.121 4.428 4.320 -0.022 0.000 0.205 220 A C 0.693 178.356 177.584 0.132 0.000 1.235 220 A CA 0.544 52.565 52.037 -0.026 0.000 0.822 220 A CB 0.047 19.091 19.000 0.073 0.000 0.903 220 A HN 0.399 nan 8.150 nan 0.000 0.473 221 Y N -4.414 115.907 120.300 0.034 0.000 3.075 221 Y HA 0.444 4.980 4.550 -0.023 0.000 0.270 221 Y C 0.660 176.584 175.900 0.040 0.000 1.071 221 Y CA -0.485 57.651 58.100 0.059 0.000 1.269 221 Y CB -0.418 38.080 38.460 0.064 0.000 1.291 221 Y HN 0.005 nan 8.280 nan 0.000 0.613 222 G N 0.899 109.634 108.800 -0.109 0.000 3.605 222 G HA2 0.444 4.390 3.960 -0.022 0.000 0.277 222 G HA3 0.444 4.390 3.960 -0.022 0.000 0.277 222 G C -0.472 174.408 174.900 -0.034 0.000 1.093 222 G CA -0.070 44.990 45.100 -0.066 0.000 0.821 222 G HN 0.114 nan 8.290 nan 0.000 0.532 223 V N 0.402 120.306 119.914 -0.016 0.000 2.567 223 V HA 0.459 4.566 4.120 -0.022 0.000 0.289 223 V C -0.233 175.784 176.094 -0.128 0.000 1.049 223 V CA -0.469 61.773 62.300 -0.097 0.000 0.969 223 V CB 1.617 33.328 31.823 -0.188 0.000 0.995 223 V HN 0.183 nan 8.190 nan 0.000 0.471 224 K N 2.156 122.440 120.400 -0.193 0.000 2.316 224 K HA 0.816 5.122 4.320 -0.022 0.000 0.251 224 K C -0.616 175.867 176.600 -0.195 0.000 0.934 224 K CA -0.234 55.937 56.287 -0.194 0.000 0.802 224 K CB 2.054 34.356 32.500 -0.329 0.000 1.171 224 K HN 0.700 nan 8.250 nan 0.000 0.426 225 S N -0.071 115.579 115.700 -0.083 0.000 2.615 225 S HA 0.564 5.021 4.470 -0.022 0.000 0.269 225 S C -1.364 173.296 174.600 0.100 0.000 1.161 225 S CA -0.757 57.389 58.200 -0.090 0.000 0.817 225 S CB 0.979 64.088 63.200 -0.153 0.000 1.131 225 S HN 0.680 nan 8.310 nan 0.000 0.467 226 T N 0.313 114.911 114.554 0.074 0.000 2.927 226 T HA 0.525 4.862 4.350 -0.022 0.000 0.281 226 T C 1.260 176.035 174.700 0.125 0.000 0.998 226 T CA -0.554 61.635 62.100 0.148 0.000 1.019 226 T CB 0.876 69.774 68.868 0.051 0.000 1.061 226 T HN 0.446 nan 8.240 nan 0.000 0.518 227 I N 0.771 121.421 120.570 0.133 0.000 2.454 227 I HA -0.067 4.090 4.170 -0.022 0.000 0.254 227 I C 2.288 178.468 176.117 0.105 0.000 1.156 227 I CA 1.479 62.852 61.300 0.121 0.000 1.433 227 I CB -0.577 37.505 38.000 0.135 0.000 1.082 227 I HN 0.832 nan 8.210 nan 0.000 0.432 228 E N -0.064 120.079 120.200 -0.095 0.000 2.028 228 E HA -0.216 4.121 4.350 -0.022 0.000 0.191 228 E C 1.737 178.383 176.600 0.077 0.000 0.988 228 E CA 1.447 57.782 56.400 -0.109 0.000 0.799 228 E CB -0.146 29.386 29.700 -0.280 0.000 0.755 228 E HN 0.458 nan 8.360 nan 0.000 0.447 229 D N 0.064 120.486 120.400 0.037 0.000 2.144 229 D HA -0.126 4.501 4.640 -0.022 0.000 0.199 229 D C 1.811 178.207 176.300 0.161 0.000 0.984 229 D CA 0.897 54.928 54.000 0.052 0.000 0.834 229 D CB -0.003 40.757 40.800 -0.066 0.000 0.955 229 D HN 0.062 nan 8.370 nan 0.000 0.465 230 M N 0.274 119.983 119.600 0.182 0.000 2.159 230 M HA -0.014 4.453 4.480 -0.022 0.000 0.263 230 M C 2.191 178.672 176.300 0.302 0.000 1.063 230 M CA 0.747 56.219 55.300 0.287 0.000 1.110 230 M CB -1.108 31.636 32.600 0.241 0.000 1.374 230 M HN -0.009 nan 8.290 nan 0.000 0.411 231 A N -0.458 122.517 122.820 0.257 0.000 1.930 231 A HA -0.167 4.140 4.320 -0.022 0.000 0.217 231 A C 2.377 180.044 177.584 0.138 0.000 1.175 231 A CA 1.691 53.848 52.037 0.201 0.000 0.627 231 A CB -0.627 18.537 19.000 0.273 0.000 0.815 231 A HN 0.467 nan 8.150 nan 0.000 0.443 232 R N -1.323 119.281 120.500 0.174 0.000 2.090 232 R HA -0.137 4.189 4.340 -0.022 0.000 0.228 232 R C 2.106 178.523 176.300 0.195 0.000 1.110 232 R CA 1.336 57.517 56.100 0.136 0.000 0.973 232 R CB -0.369 30.011 30.300 0.133 0.000 0.869 232 R HN 0.829 nan 8.270 nan 0.000 0.440 233 W N 0.419 121.746 121.300 0.046 0.000 2.355 233 W HA -0.198 4.449 4.660 -0.021 0.000 0.309 233 W C 1.385 177.871 176.519 -0.055 0.000 1.206 233 W CA 1.114 58.486 57.345 0.044 0.000 1.284 233 W CB -0.122 29.405 29.460 0.112 0.000 1.145 233 W HN -0.048 nan 8.180 nan 0.000 0.502 234 V N 1.295 121.199 119.914 -0.018 0.000 2.332 234 V HA -0.358 3.748 4.120 -0.022 0.000 0.248 234 V C 2.424 178.196 176.094 -0.536 0.000 1.055 234 V CA 2.523 64.606 62.300 -0.363 0.000 1.038 234 V CB -1.146 30.584 31.823 -0.155 0.000 0.651 234 V HN 0.208 nan 8.190 nan 0.000 0.450 235 Q N 0.306 119.936 119.800 -0.285 0.000 2.124 235 Q HA -0.148 4.179 4.340 -0.022 0.000 0.202 235 Q C 2.290 178.107 176.000 -0.305 0.000 0.977 235 Q CA 2.185 57.825 55.803 -0.272 0.000 0.850 235 Q CB -0.428 28.225 28.738 -0.143 0.000 0.901 235 Q HN 0.657 nan 8.270 nan 0.000 0.429 236 S N 0.493 116.036 115.700 -0.262 0.000 2.382 236 S HA -0.064 4.393 4.470 -0.022 0.000 0.228 236 S C 1.554 175.908 174.600 -0.411 0.000 1.027 236 S CA 1.163 59.220 58.200 -0.239 0.000 0.991 236 S CB -0.298 62.848 63.200 -0.091 0.000 0.823 236 S HN 0.493 nan 8.310 nan 0.000 0.469 237 N N 1.137 119.420 118.700 -0.695 0.000 2.354 237 N HA 0.126 4.853 4.740 -0.022 0.000 0.179 237 N C 1.617 176.607 175.510 -0.866 0.000 1.021 237 N CA 0.488 53.034 53.050 -0.840 0.000 0.887 237 N CB -0.151 37.630 38.487 -1.177 0.000 0.974 237 N HN 0.329 nan 8.380 nan 0.000 0.437 238 L N 0.649 121.319 121.223 -0.922 0.000 2.056 238 L HA -0.049 4.278 4.340 -0.022 0.000 0.207 238 L C 0.452 177.123 176.870 -0.330 0.000 1.078 238 L CA 1.198 55.658 54.840 -0.634 0.000 0.749 238 L CB 0.115 41.869 42.059 -0.508 0.000 0.901 238 L HN -0.046 nan 8.230 nan 0.000 0.433 239 K N -0.394 119.832 120.400 -0.289 0.000 2.842 239 K HA 0.199 4.506 4.320 -0.022 0.000 0.176 239 K C -1.925 174.580 176.600 -0.158 0.000 1.080 239 K CA -1.168 55.008 56.287 -0.184 0.000 0.954 239 K CB 1.302 33.715 32.500 -0.147 0.000 1.203 239 K HN -0.059 nan 8.250 nan 0.000 0.611 240 P HA -0.133 nan 4.420 nan 0.000 0.221 240 P C 1.056 178.313 177.300 -0.071 0.000 1.150 240 P CA 0.838 63.871 63.100 -0.112 0.000 0.800 240 P CB 0.295 31.932 31.700 -0.104 0.000 0.787 241 L N -0.218 120.963 121.223 -0.069 0.000 2.353 241 L HA -0.101 4.226 4.340 -0.022 0.000 0.220 241 L C 1.454 178.297 176.870 -0.045 0.000 1.133 241 L CA 1.213 56.023 54.840 -0.050 0.000 0.798 241 L CB -0.877 41.153 42.059 -0.048 0.000 0.922 241 L HN -0.103 nan 8.230 nan 0.000 0.445 242 D N -0.453 119.914 120.400 -0.054 0.000 2.339 242 D HA 0.129 4.755 4.640 -0.022 0.000 0.217 242 D C 0.332 176.611 176.300 -0.035 0.000 1.050 242 D CA 0.302 54.274 54.000 -0.046 0.000 0.856 242 D CB 0.208 40.975 40.800 -0.056 0.000 0.922 242 D HN 0.113 nan 8.370 nan 0.000 0.518 243 I N 1.394 121.945 120.570 -0.032 0.000 2.441 243 I HA 0.039 4.196 4.170 -0.022 0.000 0.287 243 I C 1.544 177.655 176.117 -0.009 0.000 1.049 243 I CA -0.135 61.156 61.300 -0.015 0.000 1.381 243 I CB 0.830 38.827 38.000 -0.006 0.000 1.409 243 I HN -0.181 nan 8.210 nan 0.000 0.523 244 N N 3.334 122.032 118.700 -0.004 0.000 2.300 244 N HA -0.071 4.656 4.740 -0.022 0.000 0.179 244 N C 0.057 175.567 175.510 -0.000 0.000 1.016 244 N CA 0.645 53.693 53.050 -0.004 0.000 0.876 244 N CB 0.080 38.565 38.487 -0.003 0.000 0.979 244 N HN 0.545 nan 8.380 nan 0.000 0.432 245 E N 1.332 121.536 120.200 0.006 0.000 2.220 245 E HA 0.122 4.459 4.350 -0.022 0.000 0.272 245 E C 1.181 177.785 176.600 0.007 0.000 1.099 245 E CA 0.041 56.445 56.400 0.007 0.000 0.907 245 E CB 0.512 30.220 29.700 0.013 0.000 1.022 245 E HN 0.224 nan 8.360 nan 0.000 0.428 246 K N 2.552 122.955 120.400 0.004 0.000 2.001 246 K HA -0.228 4.079 4.320 -0.022 0.000 0.214 246 K C 2.077 178.683 176.600 0.010 0.000 1.050 246 K CA 2.482 58.771 56.287 0.004 0.000 0.934 246 K CB -1.763 30.738 32.500 0.002 0.000 0.718 246 K HN 0.700 nan 8.250 nan 0.000 0.443 247 T N -0.689 113.872 114.554 0.011 0.000 2.833 247 T HA -0.089 4.248 4.350 -0.022 0.000 0.269 247 T C 1.991 176.709 174.700 0.029 0.000 1.054 247 T CA 1.406 63.516 62.100 0.018 0.000 1.135 247 T CB -0.237 68.638 68.868 0.012 0.000 0.869 247 T HN 0.245 nan 8.240 nan 0.000 0.466 248 L N 1.436 122.677 121.223 0.030 0.000 2.056 248 L HA 0.043 4.369 4.340 -0.022 0.000 0.207 248 L C 2.813 179.712 176.870 0.048 0.000 1.078 248 L CA 1.974 56.844 54.840 0.050 0.000 0.749 248 L CB -1.101 40.992 42.059 0.056 0.000 0.901 248 L HN 0.474 nan 8.230 nan 0.000 0.433 249 Q N -0.949 118.867 119.800 0.026 0.000 2.084 249 Q HA -0.290 4.037 4.340 -0.022 0.000 0.202 249 Q C 2.127 178.134 176.000 0.012 0.000 0.978 249 Q CA 2.169 57.977 55.803 0.008 0.000 0.844 249 Q CB -0.143 28.594 28.738 -0.002 0.000 0.898 249 Q HN 0.642 nan 8.270 nan 0.000 0.426 250 Q N -0.293 119.520 119.800 0.021 0.000 2.119 250 Q HA -0.043 4.284 4.340 -0.022 0.000 0.201 250 Q C 2.069 178.100 176.000 0.052 0.000 0.972 250 Q CA 1.363 57.183 55.803 0.028 0.000 0.847 250 Q CB -0.308 28.447 28.738 0.029 0.000 0.903 250 Q HN 0.594 nan 8.270 nan 0.000 0.433 251 G N 0.785 109.625 108.800 0.066 0.000 2.440 251 G HA2 -0.248 3.699 3.960 -0.022 0.000 0.218 251 G HA3 -0.248 3.699 3.960 -0.022 0.000 0.218 251 G C 1.394 176.366 174.900 0.121 0.000 1.154 251 G CA 0.773 45.933 45.100 0.100 0.000 0.767 251 G HN 0.258 nan 8.290 nan 0.000 0.552 252 I N 0.183 120.807 120.570 0.090 0.000 2.179 252 I HA -0.215 3.942 4.170 -0.022 0.000 0.242 252 I C 3.072 179.225 176.117 0.061 0.000 1.088 252 I CA 1.140 62.482 61.300 0.069 0.000 1.357 252 I CB -0.234 37.752 38.000 -0.024 0.000 1.051 252 I HN 0.213 nan 8.210 nan 0.000 0.409 253 Q N 0.396 120.215 119.800 0.032 0.000 2.124 253 Q HA -0.179 4.148 4.340 -0.022 0.000 0.202 253 Q C 2.412 178.448 176.000 0.060 0.000 0.977 253 Q CA 1.384 57.199 55.803 0.019 0.000 0.850 253 Q CB -0.175 28.563 28.738 0.000 0.000 0.901 253 Q HN 0.565 nan 8.270 nan 0.000 0.429 254 L N -0.007 121.277 121.223 0.101 0.000 2.141 254 L HA -0.124 4.202 4.340 -0.022 0.000 0.209 254 L C 2.411 179.433 176.870 0.253 0.000 1.094 254 L CA 0.820 55.756 54.840 0.160 0.000 0.763 254 L CB -0.538 41.621 42.059 0.167 0.000 0.908 254 L HN 0.135 nan 8.230 nan 0.000 0.437 255 A N -0.746 122.225 122.820 0.251 0.000 2.067 255 A HA -0.175 4.132 4.320 -0.022 0.000 0.219 255 A C 2.026 179.838 177.584 0.379 0.000 1.158 255 A CA 1.140 53.382 52.037 0.342 0.000 0.661 255 A CB -0.242 19.000 19.000 0.404 0.000 0.801 255 A HN 0.499 nan 8.150 nan 0.000 0.452 256 Q N 0.006 119.941 119.800 0.226 0.000 2.247 256 Q HA 0.187 4.514 4.340 -0.022 0.000 0.204 256 Q C -0.223 175.798 176.000 0.035 0.000 0.872 256 Q CA -0.317 55.556 55.803 0.116 0.000 0.951 256 Q CB 0.435 29.161 28.738 -0.020 0.000 1.099 256 Q HN 0.482 nan 8.270 nan 0.000 0.501 257 S N 1.060 116.767 115.700 0.012 0.000 2.576 257 S HA 0.225 4.681 4.470 -0.022 0.000 0.276 257 S C 0.040 174.433 174.600 -0.345 0.000 1.339 257 S CA -0.217 57.828 58.200 -0.259 0.000 1.039 257 S CB 0.580 63.477 63.200 -0.505 0.000 0.902 257 S HN 0.231 nan 8.310 nan 0.000 0.516 258 R N 1.823 122.111 120.500 -0.354 0.000 2.205 258 R HA 0.224 4.551 4.340 -0.022 0.000 0.342 258 R C -0.298 175.829 176.300 -0.289 0.000 1.058 258 R CA -0.099 55.903 56.100 -0.165 0.000 0.904 258 R CB 0.240 30.440 30.300 -0.166 0.000 1.089 258 R HN 0.686 nan 8.270 nan 0.000 0.471 259 Y N 0.641 120.947 120.300 0.010 0.000 2.436 259 Y HA 0.109 4.646 4.550 -0.022 0.000 0.288 259 Y C 0.144 175.726 175.900 -0.529 0.000 1.112 259 Y CA 0.376 58.319 58.100 -0.261 0.000 1.220 259 Y CB 0.453 38.772 38.460 -0.235 0.000 1.073 259 Y HN 0.457 nan 8.280 nan 0.000 0.552 260 W N -0.522 120.945 121.300 0.278 0.000 3.083 260 W HA 0.557 5.204 4.660 -0.022 0.000 0.333 260 W C -0.929 175.691 176.519 0.169 0.000 1.217 260 W CA -1.026 56.438 57.345 0.199 0.000 1.170 260 W CB 1.095 30.657 29.460 0.171 0.000 1.437 260 W HN -0.474 nan 8.180 nan 0.000 0.557 261 Q N 1.210 121.208 119.800 0.330 0.000 2.356 261 Q HA 0.656 4.983 4.340 -0.022 0.000 0.270 261 Q C -1.364 174.655 176.000 0.031 0.000 1.058 261 Q CA -0.503 55.319 55.803 0.032 0.000 0.802 261 Q CB 2.581 31.257 28.738 -0.103 0.000 1.303 261 Q HN 0.460 nan 8.270 nan 0.000 0.444 262 T N 2.384 116.903 114.554 -0.059 0.000 3.050 262 T HA 0.589 4.925 4.350 -0.022 0.000 0.310 262 T C 0.276 174.926 174.700 -0.084 0.000 0.978 262 T CA 0.764 62.842 62.100 -0.038 0.000 1.013 262 T CB 0.576 69.445 68.868 0.002 0.000 1.000 262 T HN 1.043 nan 8.240 nan 0.000 0.447 263 G N 4.957 113.707 108.800 -0.083 0.000 2.591 263 G HA2 -0.245 3.701 3.960 -0.022 0.000 0.298 263 G HA3 -0.245 3.701 3.960 -0.022 0.000 0.298 263 G C 0.290 175.109 174.900 -0.134 0.000 1.195 263 G CA 0.582 45.631 45.100 -0.085 0.000 0.989 263 G HN 0.692 nan 8.290 nan 0.000 0.551 264 D N 0.986 121.315 120.400 -0.118 0.000 2.340 264 D HA 0.176 4.803 4.640 -0.022 0.000 0.217 264 D C 1.090 177.289 176.300 -0.169 0.000 1.081 264 D CA 0.206 54.126 54.000 -0.133 0.000 0.842 264 D CB 0.240 40.999 40.800 -0.069 0.000 0.934 264 D HN 0.356 nan 8.370 nan 0.000 0.511 265 M N 0.724 120.215 119.600 -0.182 0.000 2.472 265 M HA 0.286 4.753 4.480 -0.022 0.000 0.331 265 M C -1.653 174.515 176.300 -0.221 0.000 1.170 265 M CA -0.494 54.761 55.300 -0.075 0.000 1.009 265 M CB 1.562 34.208 32.600 0.077 0.000 1.672 265 M HN -0.227 nan 8.290 nan 0.000 0.453 266 Y N 1.857 122.263 120.300 0.177 0.000 2.364 266 Y HA 0.385 4.922 4.550 -0.022 0.000 0.340 266 Y C -0.227 175.829 175.900 0.261 0.000 0.975 266 Y CA -0.655 57.562 58.100 0.195 0.000 1.089 266 Y CB 1.544 40.084 38.460 0.133 0.000 1.192 266 Y HN 0.585 nan 8.280 nan 0.000 0.454 267 Q N 2.081 122.156 119.800 0.459 0.000 2.296 267 Q HA 0.545 4.871 4.340 -0.022 0.000 0.257 267 Q C 0.021 176.315 176.000 0.491 0.000 0.942 267 Q CA -0.157 55.921 55.803 0.459 0.000 0.939 267 Q CB 1.101 30.126 28.738 0.477 0.000 1.198 267 Q HN 0.896 nan 8.270 nan 0.000 0.429 268 G N 2.822 111.884 108.800 0.437 0.000 2.736 268 G HA2 0.490 4.437 3.960 -0.022 0.000 0.229 268 G HA3 0.490 4.437 3.960 -0.022 0.000 0.229 268 G C -0.940 174.147 174.900 0.313 0.000 1.380 268 G CA -0.827 44.558 45.100 0.475 0.000 1.040 268 G HN 0.594 nan 8.290 nan 0.000 0.568 269 L N 1.141 122.517 121.223 0.256 0.000 2.270 269 L HA 0.460 4.786 4.340 -0.022 0.000 0.286 269 L C 1.337 178.272 176.870 0.109 0.000 1.059 269 L CA 0.461 55.319 54.840 0.031 0.000 0.839 269 L CB 0.507 42.570 42.059 0.007 0.000 1.221 269 L HN 1.047 nan 8.230 nan 0.000 0.431 270 G N 2.167 111.008 108.800 0.069 0.000 4.526 270 G HA2 -0.301 3.646 3.960 -0.022 0.000 0.217 270 G HA3 -0.301 3.646 3.960 -0.022 0.000 0.217 270 G C -0.008 174.959 174.900 0.113 0.000 1.428 270 G CA -0.218 44.917 45.100 0.059 0.000 0.928 270 G HN 0.507 nan 8.290 nan 0.000 0.639 271 W N 2.414 123.838 121.300 0.207 0.000 2.148 271 W HA 0.559 5.206 4.660 -0.021 0.000 0.347 271 W C 0.859 177.517 176.519 0.231 0.000 1.288 271 W CA -0.044 57.413 57.345 0.186 0.000 1.252 271 W CB 0.368 29.902 29.460 0.124 0.000 1.156 271 W HN 0.358 nan 8.180 nan 0.000 0.580 272 E N 1.479 122.023 120.200 0.574 0.000 2.256 272 E HA 0.566 4.902 4.350 -0.022 0.000 0.267 272 E C -0.811 176.076 176.600 0.478 0.000 0.892 272 E CA -1.118 55.587 56.400 0.508 0.000 0.775 272 E CB 1.757 31.757 29.700 0.499 0.000 1.207 272 E HN 0.174 nan 8.360 nan 0.000 0.420 273 M N 1.795 121.625 119.600 0.383 0.000 2.593 273 M HA 0.513 4.980 4.480 -0.022 0.000 0.290 273 M C -1.553 174.957 176.300 0.349 0.000 1.244 273 M CA -0.421 55.044 55.300 0.275 0.000 0.857 273 M CB 1.732 34.432 32.600 0.167 0.000 1.738 273 M HN 0.307 nan 8.290 nan 0.000 0.461 274 L N 0.072 121.468 121.223 0.288 0.000 2.393 274 L HA 0.550 4.876 4.340 -0.022 0.000 0.260 274 L C -0.872 176.168 176.870 0.282 0.000 1.002 274 L CA -0.712 54.312 54.840 0.307 0.000 0.818 274 L CB 1.903 44.050 42.059 0.148 0.000 1.369 274 L HN 0.540 nan 8.230 nan 0.000 0.412 275 D N 0.858 121.419 120.400 0.269 0.000 2.414 275 D HA 0.004 4.630 4.640 -0.022 0.000 0.242 275 D C -0.980 175.460 176.300 0.233 0.000 1.129 275 D CA 0.221 54.339 54.000 0.195 0.000 0.885 275 D CB 1.162 42.047 40.800 0.141 0.000 1.198 275 D HN 0.356 nan 8.370 nan 0.000 0.437 276 W N 4.411 125.760 121.300 0.081 0.000 2.551 276 W HA 0.302 4.948 4.660 -0.022 0.000 0.330 276 W C -2.331 174.236 176.519 0.080 0.000 1.063 276 W CA -1.873 55.538 57.345 0.111 0.000 1.222 276 W CB 1.248 30.792 29.460 0.140 0.000 1.349 276 W HN 0.233 nan 8.180 nan 0.000 0.536 277 P HA 0.128 nan 4.420 nan 0.000 0.271 277 P C -0.595 176.353 177.300 -0.586 0.000 1.218 277 P CA 0.139 62.370 63.100 -1.449 0.000 0.780 277 P CB 1.506 32.606 31.700 -1.001 0.000 0.901 278 V N -0.588 119.046 119.914 -0.466 0.000 2.769 278 V HA 0.462 4.569 4.120 -0.022 0.000 0.312 278 V C 0.190 176.037 176.094 -0.411 0.000 1.058 278 V CA -1.229 60.913 62.300 -0.263 0.000 0.952 278 V CB 1.447 33.153 31.823 -0.195 0.000 1.019 278 V HN 0.662 nan 8.190 nan 0.000 0.445 279 N N 2.738 121.205 118.700 -0.387 0.000 2.458 279 N HA 0.271 4.998 4.740 -0.022 0.000 0.270 279 N C -1.836 173.287 175.510 -0.645 0.000 1.102 279 N CA -1.475 51.301 53.050 -0.456 0.000 0.967 279 N CB 1.956 40.266 38.487 -0.295 0.000 1.078 279 N HN 0.452 nan 8.380 nan 0.000 0.471 280 P HA -0.109 nan 4.420 nan 0.000 0.215 280 P C 0.648 177.608 177.300 -0.568 0.000 1.153 280 P CA 1.636 64.080 63.100 -1.093 0.000 0.853 280 P CB -0.089 30.701 31.700 -1.516 0.000 0.788 281 D N -0.883 119.265 120.400 -0.420 0.000 2.350 281 D HA -0.103 4.523 4.640 -0.022 0.000 0.216 281 D C 2.056 178.227 176.300 -0.215 0.000 0.968 281 D CA 1.281 55.125 54.000 -0.260 0.000 0.894 281 D CB -0.909 39.770 40.800 -0.201 0.000 0.909 281 D HN 0.177 nan 8.370 nan 0.000 0.520 282 S N -0.566 114.981 115.700 -0.255 0.000 2.388 282 S HA 0.002 4.458 4.470 -0.022 0.000 0.223 282 S C 2.058 176.565 174.600 -0.155 0.000 1.034 282 S CA 1.132 59.219 58.200 -0.189 0.000 0.963 282 S CB -0.353 62.726 63.200 -0.201 0.000 0.827 282 S HN 0.700 nan 8.310 nan 0.000 0.481 283 I N -1.523 118.915 120.570 -0.220 0.000 2.731 283 I HA 0.178 4.335 4.170 -0.022 0.000 0.260 283 I C 2.059 178.147 176.117 -0.050 0.000 1.138 283 I CA 0.398 61.627 61.300 -0.118 0.000 1.461 283 I CB -0.537 37.283 38.000 -0.300 0.000 1.128 283 I HN 0.178 nan 8.210 nan 0.000 0.438 284 I N 3.064 123.548 120.570 -0.143 0.000 2.072 284 I HA -0.274 3.883 4.170 -0.022 0.000 0.235 284 I C 3.221 179.292 176.117 -0.078 0.000 1.058 284 I CA 2.291 63.528 61.300 -0.105 0.000 1.320 284 I CB -1.237 36.674 38.000 -0.149 0.000 1.047 284 I HN 0.467 nan 8.210 nan 0.000 0.397 285 N N 0.881 119.526 118.700 -0.093 0.000 2.364 285 N HA -0.016 4.711 4.740 -0.022 0.000 0.183 285 N C 1.284 176.763 175.510 -0.052 0.000 1.022 285 N CA 1.162 54.170 53.050 -0.070 0.000 0.883 285 N CB -1.068 nan 38.487 nan 0.000 0.965 285 N HN 0.494 nan 8.380 nan 0.000 0.438 294 A N 0.985 123.821 122.820 0.027 0.000 2.272 294 A HA 0.800 5.107 4.320 -0.022 0.000 0.275 294 A C 0.507 178.123 177.584 0.053 0.000 1.096 294 A CA 0.426 52.488 52.037 0.043 0.000 0.822 294 A CB 0.564 19.574 19.000 0.017 0.000 1.088 294 A HN 0.199 nan 8.150 nan 0.000 0.495 295 A N 1.218 124.077 122.820 0.065 0.000 2.362 295 A HA 0.599 4.906 4.320 -0.022 0.000 0.276 295 A C 0.129 177.647 177.584 -0.109 0.000 1.153 295 A CA -0.343 51.703 52.037 0.015 0.000 0.813 295 A CB 0.016 19.078 19.000 0.103 0.000 1.081 295 A HN 0.649 nan 8.150 nan 0.000 0.507 296 R N 2.399 122.797 120.500 -0.171 0.000 2.621 296 R HA 0.469 4.796 4.340 -0.022 0.000 0.284 296 R C -3.245 172.917 176.300 -0.230 0.000 0.998 296 R CA -2.307 53.695 56.100 -0.163 0.000 0.895 296 R CB 1.456 31.708 30.300 -0.079 0.000 1.195 296 R HN 0.377 nan 8.270 nan 0.000 0.450 297 P HA 0.070 nan 4.420 nan 0.000 0.271 297 P C -0.397 176.839 177.300 -0.107 0.000 1.216 297 P CA -0.317 62.667 63.100 -0.193 0.000 0.776 297 P CB 0.693 32.312 31.700 -0.135 0.000 0.881 298 V N -0.006 119.861 119.914 -0.079 0.000 2.680 298 V HA 0.582 4.689 4.120 -0.022 0.000 0.309 298 V C -0.380 175.831 176.094 0.196 0.000 1.052 298 V CA -1.094 61.237 62.300 0.053 0.000 0.908 298 V CB 2.067 33.889 31.823 -0.002 0.000 1.001 298 V HN 0.350 nan 8.190 nan 0.000 0.431 299 K N 3.064 123.614 120.400 0.250 0.000 2.213 299 K HA 0.779 5.086 4.320 -0.022 0.000 0.270 299 K C 0.088 176.902 176.600 0.357 0.000 1.002 299 K CA -0.277 56.155 56.287 0.242 0.000 0.868 299 K CB 1.563 34.141 32.500 0.129 0.000 1.093 299 K HN 1.189 nan 8.250 nan 0.000 0.454 300 A N 5.158 128.160 122.820 0.303 0.000 2.425 300 A HA 0.283 4.589 4.320 -0.022 0.000 0.249 300 A C -0.016 177.512 177.584 -0.094 0.000 1.084 300 A CA -0.308 51.689 52.037 -0.067 0.000 0.781 300 A CB 0.059 18.974 19.000 -0.141 0.000 1.019 300 A HN 0.793 nan 8.150 nan 0.000 0.490 301 I N 2.732 123.170 120.570 -0.221 0.000 2.337 301 I HA 0.203 4.360 4.170 -0.022 0.000 0.285 301 I C -0.338 175.680 176.117 -0.165 0.000 1.041 301 I CA -0.015 61.214 61.300 -0.118 0.000 1.199 301 I CB 1.046 38.997 38.000 -0.082 0.000 1.370 301 I HN 0.542 nan 8.210 nan 0.000 0.470 302 T N 6.491 120.984 114.554 -0.102 0.000 2.821 302 T HA 0.426 4.763 4.350 -0.022 0.000 0.307 302 T C -1.618 173.045 174.700 -0.061 0.000 1.034 302 T CA -0.980 61.068 62.100 -0.087 0.000 0.953 302 T CB 1.050 69.884 68.868 -0.055 0.000 0.968 302 T HN 0.471 nan 8.240 nan 0.000 0.462 303 P HA 0.509 nan 4.420 nan 0.000 0.281 303 P C -3.045 174.173 177.300 -0.137 0.000 1.281 303 P CA -2.081 60.965 63.100 -0.089 0.000 0.811 303 P CB 0.022 31.683 31.700 -0.063 0.000 1.154 304 P HA 0.060 nan 4.420 nan 0.000 0.265 304 P C -0.291 176.847 177.300 -0.269 0.000 1.193 304 P CA 0.459 63.364 63.100 -0.324 0.000 0.765 304 P CB -0.068 31.291 31.700 -0.568 0.000 0.823 305 T N 5.724 120.121 114.554 -0.262 0.000 2.814 305 T HA 0.232 4.569 4.350 -0.022 0.000 0.297 305 T C -2.092 172.474 174.700 -0.224 0.000 0.956 305 T CA -0.967 61.007 62.100 -0.210 0.000 1.123 305 T CB -0.148 68.591 68.868 -0.215 0.000 0.902 305 T HN 0.270 nan 8.240 nan 0.000 0.528 306 P HA 0.219 nan 4.420 nan 0.000 0.270 306 P C -0.511 176.712 177.300 -0.128 0.000 1.223 306 P CA -0.489 62.531 63.100 -0.134 0.000 0.785 306 P CB 0.310 31.955 31.700 -0.091 0.000 0.923 307 A N 2.311 125.070 122.820 -0.102 0.000 2.581 307 A HA 0.004 4.311 4.320 -0.022 0.000 0.257 307 A C 0.152 177.681 177.584 -0.092 0.000 1.022 307 A CA 0.404 52.386 52.037 -0.091 0.000 0.812 307 A CB -0.912 18.048 19.000 -0.067 0.000 0.918 307 A HN 0.363 nan 8.150 nan 0.000 0.516 308 V N 6.166 126.017 119.914 -0.105 0.000 2.348 308 V HA 0.138 4.245 4.120 -0.022 0.000 0.270 308 V C 1.543 177.603 176.094 -0.058 0.000 1.037 308 V CA -0.324 61.923 62.300 -0.087 0.000 0.872 308 V CB 0.802 32.555 31.823 -0.116 0.000 1.002 308 V HN 1.061 nan 8.190 nan 0.000 0.464 309 R N 3.430 123.906 120.500 -0.041 0.000 2.139 309 R HA -0.127 4.200 4.340 -0.022 0.000 0.243 309 R C 1.250 177.547 176.300 -0.004 0.000 1.145 309 R CA 1.534 57.616 56.100 -0.030 0.000 0.976 309 R CB -0.040 30.246 30.300 -0.024 0.000 0.866 309 R HN 0.749 nan 8.270 nan 0.000 0.449 310 A N 1.215 124.061 122.820 0.043 0.000 3.078 310 A HA 0.326 4.633 4.320 -0.022 0.000 0.279 310 A C -0.647 177.052 177.584 0.192 0.000 1.594 310 A CA -0.109 52.020 52.037 0.152 0.000 1.301 310 A CB 0.260 19.371 19.000 0.184 0.000 1.162 310 A HN 0.056 nan 8.150 nan 0.000 0.585 311 S N 0.494 116.267 115.700 0.121 0.000 2.588 311 S HA 0.547 5.004 4.470 -0.022 0.000 0.275 311 S C -1.134 173.530 174.600 0.107 0.000 1.130 311 S CA -0.605 57.680 58.200 0.142 0.000 0.855 311 S CB 1.256 64.453 63.200 -0.004 0.000 1.116 311 S HN 0.691 nan 8.310 nan 0.000 0.472 312 W N 3.601 124.896 121.300 -0.008 0.000 2.283 312 W HA 0.563 5.209 4.660 -0.023 0.000 0.317 312 W C -1.834 174.504 176.519 -0.301 0.000 1.042 312 W CA -0.545 56.727 57.345 -0.121 0.000 1.348 312 W CB 0.476 29.989 29.460 0.089 0.000 1.216 312 W HN 0.353 nan 8.180 nan 0.000 0.404 313 V N 7.701 127.179 119.914 -0.727 0.000 2.439 313 V HA 0.391 4.498 4.120 -0.022 0.000 0.282 313 V C 0.108 175.740 176.094 -0.769 0.000 1.039 313 V CA -0.159 61.640 62.300 -0.835 0.000 0.913 313 V CB 1.054 31.876 31.823 -1.668 0.000 0.983 313 V HN 0.658 nan 8.190 nan 0.000 0.460 314 H N 2.517 121.470 119.070 -0.196 0.000 2.981 314 H HA 0.880 5.424 4.556 -0.022 0.000 0.327 314 H C -1.289 174.246 175.328 0.344 0.000 1.342 314 H CA -1.312 54.732 56.048 -0.005 0.000 1.123 314 H CB 2.222 31.998 29.762 0.024 0.000 1.851 314 H HN 0.435 nan 8.280 nan 0.000 0.531 315 K N 0.992 121.477 120.400 0.141 0.000 2.561 315 K HA 0.302 4.609 4.320 -0.022 0.000 0.254 315 K C -1.528 175.105 176.600 0.056 0.000 0.942 315 K CA -0.334 55.977 56.287 0.041 0.000 0.818 315 K CB 2.786 35.286 32.500 0.000 0.000 1.306 315 K HN 0.751 nan 8.250 nan 0.000 0.435 316 T N 1.311 115.928 114.554 0.105 0.000 2.934 316 T HA 0.848 5.184 4.350 -0.022 0.000 0.283 316 T C -0.620 174.163 174.700 0.138 0.000 1.005 316 T CA -0.001 62.231 62.100 0.220 0.000 1.041 316 T CB 0.922 69.852 68.868 0.104 0.000 1.042 316 T HN 0.697 nan 8.240 nan 0.000 0.505 317 G N 0.564 109.454 108.800 0.149 0.000 2.755 317 G HA2 0.700 4.646 3.960 -0.022 0.000 0.297 317 G HA3 0.700 4.646 3.960 -0.022 0.000 0.297 317 G C -1.708 173.278 174.900 0.143 0.000 1.441 317 G CA -0.144 45.047 45.100 0.152 0.000 0.964 317 G HN 0.939 nan 8.290 nan 0.000 0.540 318 A N 0.540 123.445 122.820 0.142 0.000 2.574 318 A HA 0.980 5.287 4.320 -0.022 0.000 0.297 318 A C -0.017 177.654 177.584 0.145 0.000 1.062 318 A CA 0.101 52.227 52.037 0.148 0.000 0.686 318 A CB 1.674 20.726 19.000 0.086 0.000 1.285 318 A HN 1.911 nan 8.150 nan 0.000 0.403 319 T N -1.896 112.783 114.554 0.208 0.000 2.807 319 T HA 0.633 4.970 4.350 -0.022 0.000 0.277 319 T C 1.328 176.139 174.700 0.185 0.000 1.006 319 T CA 0.141 62.344 62.100 0.172 0.000 1.006 319 T CB 1.041 70.059 68.868 0.250 0.000 1.274 319 T HN 1.553 nan 8.240 nan 0.000 0.569 320 G N -0.432 108.461 108.800 0.154 0.000 2.450 320 G HA2 0.167 4.114 3.960 -0.022 0.000 0.220 320 G HA3 0.167 4.114 3.960 -0.022 0.000 0.220 320 G C 1.085 176.079 174.900 0.157 0.000 1.130 320 G CA 0.578 45.755 45.100 0.128 0.000 0.760 320 G HN 1.195 nan 8.290 nan 0.000 0.557 321 G N -1.364 107.581 108.800 0.242 0.000 3.596 321 G HA2 0.492 4.439 3.960 -0.022 0.000 0.274 321 G HA3 0.492 4.439 3.960 -0.022 0.000 0.274 321 G C -0.519 174.415 174.900 0.058 0.000 1.007 321 G CA -0.470 44.712 45.100 0.136 0.000 0.825 321 G HN 0.166 nan 8.290 nan 0.000 0.508 322 F N -0.357 119.722 119.950 0.214 0.000 2.599 322 F HA 0.706 5.219 4.527 -0.023 0.000 0.311 322 F C 0.299 176.231 175.800 0.220 0.000 1.076 322 F CA -1.080 57.083 58.000 0.271 0.000 0.937 322 F CB 2.569 41.751 39.000 0.303 0.000 1.282 322 F HN 0.016 nan 8.300 nan 0.000 0.460 323 G N 0.847 109.914 108.800 0.445 0.000 2.737 323 G HA2 0.553 4.500 3.960 -0.022 0.000 0.290 323 G HA3 0.553 4.500 3.960 -0.022 0.000 0.290 323 G C -1.490 173.568 174.900 0.263 0.000 1.482 323 G CA -0.685 44.552 45.100 0.229 0.000 1.017 323 G HN 0.743 nan 8.290 nan 0.000 0.529 324 S N 1.063 116.892 115.700 0.215 0.000 2.634 324 S HA 0.867 5.324 4.470 -0.022 0.000 0.296 324 S C -1.434 173.340 174.600 0.289 0.000 1.104 324 S CA -0.998 57.347 58.200 0.243 0.000 0.920 324 S CB 2.474 65.814 63.200 0.233 0.000 1.111 324 S HN 1.096 nan 8.310 nan 0.000 0.493 325 Y N 0.104 120.488 120.300 0.140 0.000 2.480 325 Y HA 0.616 5.153 4.550 -0.022 0.000 0.329 325 Y C -1.972 174.049 175.900 0.201 0.000 1.127 325 Y CA -0.764 57.428 58.100 0.154 0.000 1.037 325 Y CB 1.543 40.093 38.460 0.149 0.000 1.320 325 Y HN 0.778 nan 8.280 nan 0.000 0.446 326 V N 4.355 124.045 119.914 -0.374 0.000 2.709 326 V HA 0.989 5.096 4.120 -0.022 0.000 0.308 326 V C -0.923 174.889 176.094 -0.471 0.000 1.062 326 V CA -0.252 61.941 62.300 -0.178 0.000 0.901 326 V CB 1.602 33.567 31.823 0.237 0.000 1.003 326 V HN 1.018 nan 8.190 nan 0.000 0.425 327 A N 4.501 127.108 122.820 -0.355 0.000 2.540 327 A HA 0.972 5.279 4.320 -0.022 0.000 0.297 327 A C -1.351 175.920 177.584 -0.521 0.000 1.056 327 A CA -0.486 51.176 52.037 -0.625 0.000 0.700 327 A CB 1.598 20.088 19.000 -0.851 0.000 1.280 327 A HN 1.418 nan 8.150 nan 0.000 0.398 328 F N -0.375 119.119 119.950 -0.760 0.000 2.645 328 F HA 0.857 5.371 4.527 -0.022 0.000 0.310 328 F C -1.277 174.147 175.800 -0.626 0.000 1.102 328 F CA -1.318 56.305 58.000 -0.629 0.000 0.952 328 F CB 1.362 40.064 39.000 -0.497 0.000 1.326 328 F HN 0.301 nan 8.300 nan 0.000 0.456 329 I N 2.869 123.246 120.570 -0.321 0.000 2.437 329 I HA 0.322 4.479 4.170 -0.022 0.000 0.279 329 I C -2.095 173.910 176.117 -0.186 0.000 1.028 329 I CA -1.893 59.171 61.300 -0.394 0.000 1.142 329 I CB 1.791 39.366 38.000 -0.709 0.000 1.266 329 I HN 0.405 nan 8.210 nan 0.000 0.461 330 P HA -0.232 nan 4.420 nan 0.000 0.215 330 P C 1.452 178.704 177.300 -0.081 0.000 1.157 330 P CA 1.228 64.298 63.100 -0.050 0.000 0.874 330 P CB 0.283 31.967 31.700 -0.027 0.000 0.790 331 E N -0.199 119.951 120.200 -0.083 0.000 2.160 331 E HA -0.225 4.112 4.350 -0.022 0.000 0.195 331 E C 0.970 177.539 176.600 -0.051 0.000 0.991 331 E CA 1.143 57.515 56.400 -0.046 0.000 0.810 331 E CB -0.126 29.575 29.700 0.002 0.000 0.742 331 E HN -0.006 nan 8.360 nan 0.000 0.466 332 K N 0.551 120.884 120.400 -0.111 0.000 2.372 332 K HA 0.057 4.364 4.320 -0.022 0.000 0.200 332 K C -0.159 176.429 176.600 -0.020 0.000 1.022 332 K CA 0.015 56.263 56.287 -0.065 0.000 1.125 332 K CB 0.663 33.081 32.500 -0.136 0.000 0.855 332 K HN 0.072 nan 8.250 nan 0.000 0.524 333 E N 0.532 120.702 120.200 -0.050 0.000 2.328 333 E HA -0.246 4.091 4.350 -0.022 0.000 0.233 333 E C -0.648 175.957 176.600 0.008 0.000 1.219 333 E CA 0.497 56.874 56.400 -0.038 0.000 0.717 333 E CB -1.389 28.298 29.700 -0.021 0.000 1.210 333 E HN 0.094 nan 8.360 nan 0.000 0.381 334 L N -0.718 120.472 121.223 -0.055 0.000 2.386 334 L HA 0.792 5.119 4.340 -0.022 0.000 0.271 334 L C 0.380 177.181 176.870 -0.115 0.000 0.993 334 L CA 0.211 55.011 54.840 -0.067 0.000 0.819 334 L CB 2.074 44.044 42.059 -0.149 0.000 1.294 334 L HN 0.099 nan 8.230 nan 0.000 0.414 335 G N 3.846 112.594 108.800 -0.086 0.000 2.660 335 G HA2 0.672 4.619 3.960 -0.022 0.000 0.290 335 G HA3 0.672 4.619 3.960 -0.022 0.000 0.290 335 G C -2.149 172.727 174.900 -0.041 0.000 1.432 335 G CA -0.430 44.623 45.100 -0.079 0.000 0.807 335 G HN 0.737 nan 8.290 nan 0.000 0.485 336 I N -0.399 120.158 120.570 -0.022 0.000 2.841 336 I HA 0.628 4.785 4.170 -0.022 0.000 0.298 336 I C -1.415 174.756 176.117 0.089 0.000 1.304 336 I CA -0.957 60.373 61.300 0.050 0.000 1.019 336 I CB 2.374 40.414 38.000 0.066 0.000 1.282 336 I HN 0.399 nan 8.210 nan 0.000 0.432 337 V N 6.851 126.854 119.914 0.149 0.000 2.638 337 V HA 0.539 4.646 4.120 -0.022 0.000 0.306 337 V C -0.605 175.609 176.094 0.200 0.000 1.052 337 V CA -0.450 61.956 62.300 0.175 0.000 0.885 337 V CB 1.879 33.817 31.823 0.193 0.000 0.999 337 V HN 0.627 nan 8.190 nan 0.000 0.424 338 M N 6.017 125.747 119.600 0.217 0.000 2.142 338 M HA 0.621 5.088 4.480 -0.022 0.000 0.299 338 M C -1.361 175.031 176.300 0.153 0.000 0.960 338 M CA -0.167 55.259 55.300 0.211 0.000 0.920 338 M CB 2.008 34.780 32.600 0.287 0.000 1.541 338 M HN 0.384 nan 8.290 nan 0.000 0.429 339 L N 2.877 124.091 121.223 -0.015 0.000 2.356 339 L HA 0.984 5.311 4.340 -0.022 0.000 0.277 339 L C -0.485 176.279 176.870 -0.178 0.000 0.996 339 L CA -0.712 53.991 54.840 -0.229 0.000 0.822 339 L CB 1.821 43.384 42.059 -0.826 0.000 1.256 339 L HN 0.816 nan 8.230 nan 0.000 0.413 340 A N 2.114 125.096 122.820 0.270 0.000 2.475 340 A HA 0.627 4.933 4.320 -0.022 0.000 0.301 340 A C -0.653 177.305 177.584 0.623 0.000 1.059 340 A CA -0.746 51.568 52.037 0.462 0.000 0.710 340 A CB 1.400 20.657 19.000 0.428 0.000 1.288 340 A HN 0.746 nan 8.150 nan 0.000 0.408 341 N N 1.465 120.433 118.700 0.448 0.000 3.131 341 N HA 0.240 4.967 4.740 -0.022 0.000 0.312 341 N C -0.666 174.840 175.510 -0.006 0.000 1.433 341 N CA -0.171 52.846 53.050 -0.055 0.000 1.141 341 N CB 0.417 38.787 38.487 -0.194 0.000 1.431 341 N HN 0.559 nan 8.380 nan 0.000 0.523 342 K N 0.570 121.061 120.400 0.151 0.000 2.570 342 K HA 0.141 4.448 4.320 -0.022 0.000 0.256 342 K C -1.782 175.010 176.600 0.321 0.000 0.939 342 K CA -0.591 55.817 56.287 0.202 0.000 0.833 342 K CB 1.362 33.979 32.500 0.195 0.000 1.318 342 K HN 0.131 nan 8.250 nan 0.000 0.433 343 N N 4.054 122.895 118.700 0.235 0.000 2.401 343 N HA 0.122 4.849 4.740 -0.022 0.000 0.255 343 N C -1.308 174.322 175.510 0.200 0.000 1.110 343 N CA 0.168 53.327 53.050 0.182 0.000 0.949 343 N CB 0.017 38.582 38.487 0.130 0.000 1.110 343 N HN 0.410 nan 8.380 nan 0.000 0.490 344 Y N 1.530 121.876 120.300 0.075 0.000 2.598 344 Y HA 0.731 5.267 4.550 -0.023 0.000 0.340 344 Y C -2.565 173.355 175.900 0.033 0.000 1.038 344 Y CA -3.268 54.860 58.100 0.046 0.000 1.100 344 Y CB -0.551 37.930 38.460 0.036 0.000 1.281 344 Y HN 0.328 nan 8.280 nan 0.000 0.488 345 P HA -0.038 nan 4.420 nan 0.000 0.259 345 P C 0.245 177.456 177.300 -0.148 0.000 1.163 345 P CA 0.531 63.615 63.100 -0.027 0.000 0.760 345 P CB 0.654 32.381 31.700 0.045 0.000 0.762 346 N N 4.936 123.539 118.700 -0.162 0.000 2.061 346 N HA -0.147 4.579 4.740 -0.022 0.000 0.193 346 N C -0.826 174.590 175.510 -0.157 0.000 1.030 346 N CA 1.874 54.810 53.050 -0.191 0.000 0.856 346 N CB -1.743 36.663 38.487 -0.136 0.000 1.023 346 N HN 0.441 nan 8.380 nan 0.000 0.424 347 P HA -0.076 nan 4.420 nan 0.000 0.217 347 P C 0.997 178.276 177.300 -0.034 0.000 1.148 347 P CA 1.510 64.572 63.100 -0.062 0.000 0.828 347 P CB -0.060 31.616 31.700 -0.040 0.000 0.783 348 A N -0.269 122.559 122.820 0.013 0.000 1.930 348 A HA -0.177 4.130 4.320 -0.022 0.000 0.217 348 A C 2.201 179.855 177.584 0.118 0.000 1.175 348 A CA 1.251 53.347 52.037 0.098 0.000 0.627 348 A CB -0.846 18.285 19.000 0.217 0.000 0.815 348 A HN 0.096 nan 8.150 nan 0.000 0.443 349 R N -0.612 119.905 120.500 0.028 0.000 2.062 349 R HA -0.056 4.270 4.340 -0.022 0.000 0.231 349 R C 2.017 178.202 176.300 -0.192 0.000 1.136 349 R CA 1.454 57.531 56.100 -0.038 0.000 0.948 349 R CB -0.769 29.369 30.300 -0.269 0.000 0.845 349 R HN 0.333 nan 8.270 nan 0.000 0.430 350 V N 2.091 121.786 119.914 -0.364 0.000 2.332 350 V HA -0.275 3.832 4.120 -0.022 0.000 0.248 350 V C 2.213 178.364 176.094 0.095 0.000 1.055 350 V CA 2.102 64.274 62.300 -0.213 0.000 1.038 350 V CB -0.585 31.170 31.823 -0.113 0.000 0.651 350 V HN 0.390 nan 8.190 nan 0.000 0.450 351 D N 0.371 120.806 120.400 0.059 0.000 2.117 351 D HA -0.167 4.460 4.640 -0.022 0.000 0.197 351 D C 2.159 178.585 176.300 0.210 0.000 0.987 351 D CA 1.771 55.849 54.000 0.129 0.000 0.829 351 D CB 0.064 40.904 40.800 0.066 0.000 0.961 351 D HN 0.395 nan 8.370 nan 0.000 0.460 352 A N 0.956 123.870 122.820 0.156 0.000 1.877 352 A HA 0.022 4.329 4.320 -0.022 0.000 0.216 352 A C 2.481 180.189 177.584 0.206 0.000 1.186 352 A CA 2.429 54.553 52.037 0.145 0.000 0.620 352 A CB -0.953 18.107 19.000 0.101 0.000 0.822 352 A HN 0.328 nan 8.150 nan 0.000 0.443 353 A N -0.999 122.003 122.820 0.302 0.000 1.908 353 A HA -0.200 4.107 4.320 -0.022 0.000 0.218 353 A C 2.114 180.001 177.584 0.506 0.000 1.181 353 A CA 1.512 53.810 52.037 0.435 0.000 0.627 353 A CB -0.915 18.527 19.000 0.738 0.000 0.818 353 A HN 0.908 nan 8.150 nan 0.000 0.445 354 W N 0.535 122.061 121.300 0.377 0.000 2.378 354 W HA -0.174 4.472 4.660 -0.023 0.000 0.313 354 W C 1.853 178.487 176.519 0.192 0.000 1.197 354 W CA 1.963 59.482 57.345 0.291 0.000 1.304 354 W CB -0.473 29.021 29.460 0.056 0.000 1.148 354 W HN 0.367 nan 8.180 nan 0.000 0.494 355 Q N 0.929 120.808 119.800 0.131 0.000 2.077 355 Q HA -0.228 4.099 4.340 -0.022 0.000 0.206 355 Q C 2.294 178.219 176.000 -0.124 0.000 0.989 355 Q CA 2.341 58.126 55.803 -0.030 0.000 0.853 355 Q CB -1.038 27.754 28.738 0.090 0.000 0.907 355 Q HN 0.502 nan 8.270 nan 0.000 0.418 356 I N 0.245 120.794 120.570 -0.036 0.000 2.113 356 I HA -0.287 3.870 4.170 -0.022 0.000 0.238 356 I C 2.358 178.404 176.117 -0.119 0.000 1.070 356 I CA 0.982 62.243 61.300 -0.065 0.000 1.332 356 I CB -0.346 37.641 38.000 -0.022 0.000 1.044 356 I HN 0.120 nan 8.210 nan 0.000 0.402 357 L N 0.287 121.464 121.223 -0.077 0.000 2.056 357 L HA -0.235 4.092 4.340 -0.022 0.000 0.207 357 L C 2.423 179.165 176.870 -0.214 0.000 1.078 357 L CA 1.530 56.298 54.840 -0.121 0.000 0.749 357 L CB -0.945 41.110 42.059 -0.007 0.000 0.901 357 L HN 0.460 nan 8.230 nan 0.000 0.433 358 N N 0.668 119.120 118.700 -0.412 0.000 2.205 358 N HA -0.197 4.530 4.740 -0.022 0.000 0.186 358 N C 1.795 177.137 175.510 -0.280 0.000 1.015 358 N CA 1.331 54.061 53.050 -0.533 0.000 0.862 358 N CB 0.172 37.892 38.487 -1.278 0.000 0.986 358 N HN 0.323 nan 8.380 nan 0.000 0.429 359 A N 0.947 123.622 122.820 -0.242 0.000 2.015 359 A HA 0.013 4.319 4.320 -0.022 0.000 0.219 359 A C 2.023 179.519 177.584 -0.147 0.000 1.163 359 A CA 0.611 52.556 52.037 -0.153 0.000 0.646 359 A CB -0.281 18.645 19.000 -0.124 0.000 0.806 359 A HN 0.339 nan 8.150 nan 0.000 0.448 360 L N -1.238 119.862 121.223 -0.205 0.000 2.592 360 L HA 0.363 4.690 4.340 -0.022 0.000 0.227 360 L C 1.022 177.762 176.870 -0.218 0.000 1.127 360 L CA 0.467 55.133 54.840 -0.290 0.000 0.884 360 L CB -0.722 41.035 42.059 -0.503 0.000 1.065 360 L HN 0.708 nan 8.230 nan 0.000 0.457 361 Q N 0.000 119.735 119.800 -0.109 0.000 2.315 361 Q HA 0.000 4.327 4.340 -0.022 0.000 0.214 361 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 361 Q CB 0.000 28.750 28.738 0.021 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481