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 1my8_1_A DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI INGSDNKIAL AARPVKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNALQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.491 177.584 -0.155 0.000 1.274 4 A CA 0.000 51.975 52.037 -0.103 0.000 0.836 4 A CB 0.000 18.954 19.000 -0.076 0.000 0.831 5 P HA 0.177 nan 4.420 nan 0.000 0.265 5 P C 0.799 178.005 177.300 -0.157 0.000 1.187 5 P CA 0.017 62.983 63.100 -0.223 0.000 0.766 5 P CB 0.564 32.058 31.700 -0.344 0.000 0.820 6 Q N 1.586 121.332 119.800 -0.090 0.000 2.181 6 Q HA -0.278 4.049 4.340 -0.021 0.000 0.205 6 Q C 1.914 177.876 176.000 -0.063 0.000 0.980 6 Q CA 1.452 57.227 55.803 -0.046 0.000 0.862 6 Q CB -0.036 28.685 28.738 -0.028 0.000 0.905 6 Q HN 0.506 nan 8.270 nan 0.000 0.429 7 Q N 0.048 119.779 119.800 -0.115 0.000 2.084 7 Q HA -0.178 4.150 4.340 -0.021 0.000 0.202 7 Q C 1.940 177.851 176.000 -0.148 0.000 0.978 7 Q CA 1.438 57.166 55.803 -0.124 0.000 0.844 7 Q CB -0.036 28.605 28.738 -0.162 0.000 0.898 7 Q HN 0.522 nan 8.270 nan 0.000 0.426 8 I N 0.983 121.421 120.570 -0.220 0.000 2.233 8 I HA -0.267 3.890 4.170 -0.021 0.000 0.243 8 I C 2.561 178.619 176.117 -0.098 0.000 1.093 8 I CA 0.959 62.135 61.300 -0.207 0.000 1.380 8 I CB -0.675 37.134 38.000 -0.319 0.000 1.067 8 I HN 0.382 nan 8.210 nan 0.000 0.413 9 N N 1.396 120.117 118.700 0.036 0.000 2.036 9 N HA -0.255 4.472 4.740 -0.021 0.000 0.195 9 N C 1.401 176.995 175.510 0.140 0.000 1.037 9 N CA 2.333 55.507 53.050 0.207 0.000 0.855 9 N CB -0.151 38.480 38.487 0.239 0.000 1.033 9 N HN 0.258 nan 8.380 nan 0.000 0.423 10 D N 0.665 121.103 120.400 0.063 0.000 2.097 10 D HA -0.123 4.504 4.640 -0.021 0.000 0.195 10 D C 1.943 178.253 176.300 0.017 0.000 0.989 10 D CA 0.562 54.596 54.000 0.056 0.000 0.827 10 D CB -0.425 40.386 40.800 0.019 0.000 0.966 10 D HN 0.342 nan 8.370 nan 0.000 0.456 11 I N 0.346 120.889 120.570 -0.044 0.000 2.315 11 I HA -0.185 3.972 4.170 -0.021 0.000 0.248 11 I C 2.079 178.140 176.117 -0.093 0.000 1.117 11 I CA 0.798 62.064 61.300 -0.056 0.000 1.404 11 I CB -0.039 37.920 38.000 -0.068 0.000 1.071 11 I HN -0.187 nan 8.210 nan 0.000 0.419 12 V N 0.628 120.418 119.914 -0.206 0.000 2.261 12 V HA -0.308 3.799 4.120 -0.021 0.000 0.246 12 V C 2.562 178.529 176.094 -0.213 0.000 1.047 12 V CA 2.138 64.230 62.300 -0.346 0.000 1.015 12 V CB -1.025 30.240 31.823 -0.929 0.000 0.642 12 V HN 0.465 nan 8.190 nan 0.000 0.446 13 H N 0.315 119.361 119.070 -0.040 0.000 2.389 13 H HA -0.038 4.505 4.556 -0.021 0.000 0.299 13 H C 2.524 177.881 175.328 0.048 0.000 1.081 13 H CA 1.470 57.594 56.048 0.128 0.000 1.345 13 H CB -0.049 29.815 29.762 0.169 0.000 1.393 13 H HN 0.382 nan 8.280 nan 0.000 0.520 14 R N -0.179 120.395 120.500 0.123 0.000 2.189 14 R HA -0.052 4.275 4.340 -0.021 0.000 0.223 14 R C 1.919 178.228 176.300 0.015 0.000 1.092 14 R CA 1.286 57.424 56.100 0.062 0.000 0.989 14 R CB 0.049 30.374 30.300 0.042 0.000 0.876 14 R HN 0.221 nan 8.270 nan 0.000 0.457 15 T N 0.731 115.275 114.554 -0.016 0.000 2.953 15 T HA 0.091 4.428 4.350 -0.021 0.000 0.247 15 T C 1.796 176.437 174.700 -0.098 0.000 1.029 15 T CA 0.395 62.473 62.100 -0.036 0.000 1.144 15 T CB 0.181 69.034 68.868 -0.024 0.000 0.870 15 T HN -0.005 nan 8.240 nan 0.000 0.446 16 I N 1.748 122.208 120.570 -0.182 0.000 2.406 16 I HA -0.054 4.103 4.170 -0.021 0.000 0.249 16 I C 2.589 178.439 176.117 -0.446 0.000 1.122 16 I CA 1.235 62.299 61.300 -0.393 0.000 1.431 16 I CB -1.701 35.860 38.000 -0.732 0.000 1.087 16 I HN 0.220 nan 8.210 nan 0.000 0.424 17 T N 2.201 116.592 114.554 -0.273 0.000 2.684 17 T HA -0.092 4.245 4.350 -0.021 0.000 0.267 17 T C -0.279 174.336 174.700 -0.142 0.000 1.036 17 T CA 1.809 63.799 62.100 -0.183 0.000 1.148 17 T CB -1.027 67.869 68.868 0.047 0.000 0.863 17 T HN 0.212 nan 8.240 nan 0.000 0.436 18 P HA 0.012 nan 4.420 nan 0.000 0.217 18 P C 1.575 178.813 177.300 -0.103 0.000 1.151 18 P CA 0.476 63.534 63.100 -0.070 0.000 0.828 18 P CB -0.115 31.562 31.700 -0.039 0.000 0.788 19 L N -0.567 120.568 121.223 -0.146 0.000 2.017 19 L HA -0.135 4.192 4.340 -0.021 0.000 0.208 19 L C 2.146 178.871 176.870 -0.242 0.000 1.073 19 L CA 1.829 56.563 54.840 -0.177 0.000 0.745 19 L CB -1.181 40.757 42.059 -0.201 0.000 0.894 19 L HN -0.133 nan 8.230 nan 0.000 0.432 20 I N -0.492 119.907 120.570 -0.285 0.000 2.286 20 I HA -0.287 3.871 4.170 -0.021 0.000 0.248 20 I C 2.547 178.570 176.117 -0.157 0.000 1.115 20 I CA 1.683 62.826 61.300 -0.261 0.000 1.392 20 I CB -0.294 37.532 38.000 -0.290 0.000 1.065 20 I HN 0.479 nan 8.210 nan 0.000 0.418 21 E N 0.399 120.527 120.200 -0.119 0.000 2.072 21 E HA -0.232 4.105 4.350 -0.021 0.000 0.190 21 E C 2.216 178.778 176.600 -0.062 0.000 0.982 21 E CA 0.909 57.269 56.400 -0.067 0.000 0.803 21 E CB 0.147 29.821 29.700 -0.043 0.000 0.755 21 E HN 0.368 nan 8.360 nan 0.000 0.453 22 Q N 0.007 119.765 119.800 -0.070 0.000 2.119 22 Q HA -0.115 4.212 4.340 -0.021 0.000 0.201 22 Q C 1.896 177.867 176.000 -0.049 0.000 0.972 22 Q CA 1.125 56.899 55.803 -0.048 0.000 0.847 22 Q CB 0.012 28.726 28.738 -0.040 0.000 0.903 22 Q HN 0.386 nan 8.270 nan 0.000 0.433 23 Q N 0.326 120.070 119.800 -0.093 0.000 2.360 23 Q HA 0.081 4.409 4.340 -0.021 0.000 0.202 23 Q C -0.246 175.712 176.000 -0.070 0.000 0.915 23 Q CA -0.037 55.715 55.803 -0.084 0.000 0.943 23 Q CB 0.420 29.035 28.738 -0.205 0.000 1.064 23 Q HN 0.340 nan 8.270 nan 0.000 0.511 24 K N 0.893 121.249 120.400 -0.073 0.000 3.148 24 K HA -0.176 4.131 4.320 -0.021 0.000 0.267 24 K C -0.521 176.049 176.600 -0.050 0.000 0.996 24 K CA 0.246 56.503 56.287 -0.051 0.000 0.737 24 K CB -1.910 30.574 32.500 -0.028 0.000 1.308 24 K HN 0.271 nan 8.250 nan 0.000 0.470 25 I N 0.756 121.274 120.570 -0.087 0.000 2.416 25 I HA 0.022 4.180 4.170 -0.021 0.000 0.288 25 I C -0.969 175.154 176.117 0.009 0.000 1.051 25 I CA -2.120 59.146 61.300 -0.056 0.000 1.375 25 I CB 0.889 38.790 38.000 -0.166 0.000 1.407 25 I HN 0.008 nan 8.210 nan 0.000 0.516 26 P HA -0.006 nan 4.420 nan 0.000 0.216 26 P C 0.329 177.743 177.300 0.190 0.000 1.153 26 P CA 0.494 63.622 63.100 0.046 0.000 0.844 26 P CB 0.303 31.931 31.700 -0.120 0.000 0.787 27 G N -1.375 107.576 108.800 0.252 0.000 2.706 27 G HA2 0.678 4.625 3.960 -0.021 0.000 0.297 27 G HA3 0.678 4.625 3.960 -0.021 0.000 0.297 27 G C -1.913 173.254 174.900 0.445 0.000 1.403 27 G CA -0.354 44.958 45.100 0.353 0.000 0.954 27 G HN 0.036 nan 8.290 nan 0.000 0.500 28 M N 1.099 120.994 119.600 0.491 0.000 2.465 28 M HA 0.741 5.208 4.480 -0.021 0.000 0.284 28 M C -1.431 175.198 176.300 0.548 0.000 1.212 28 M CA -0.556 55.004 55.300 0.433 0.000 0.910 28 M CB 2.322 35.054 32.600 0.219 0.000 1.725 28 M HN 1.058 nan 8.290 nan 0.000 0.477 29 A N 3.039 126.035 122.820 0.293 0.000 2.414 29 A HA 0.890 5.198 4.320 -0.021 0.000 0.306 29 A C -1.771 176.007 177.584 0.323 0.000 1.054 29 A CA -0.625 51.614 52.037 0.335 0.000 0.724 29 A CB 1.825 20.958 19.000 0.222 0.000 1.267 29 A HN 0.639 nan 8.150 nan 0.000 0.418 30 V N 0.603 120.808 119.914 0.484 0.000 2.789 30 V HA 0.819 4.926 4.120 -0.021 0.000 0.311 30 V C 0.005 176.389 176.094 0.483 0.000 1.073 30 V CA -0.213 62.356 62.300 0.447 0.000 0.921 30 V CB 1.945 34.072 31.823 0.507 0.000 1.009 30 V HN 1.488 nan 8.190 nan 0.000 0.426 31 A N 3.567 126.609 122.820 0.371 0.000 2.356 31 A HA 0.882 5.189 4.320 -0.021 0.000 0.310 31 A C -1.191 176.530 177.584 0.228 0.000 1.075 31 A CA -0.547 51.668 52.037 0.297 0.000 0.746 31 A CB 1.792 20.956 19.000 0.273 0.000 1.221 31 A HN 0.658 nan 8.150 nan 0.000 0.443 32 V N 3.333 123.389 119.914 0.237 0.000 2.459 32 V HA 0.391 4.498 4.120 -0.021 0.000 0.295 32 V C -0.823 175.376 176.094 0.174 0.000 1.029 32 V CA -0.312 62.116 62.300 0.213 0.000 0.874 32 V CB 1.453 33.434 31.823 0.263 0.000 0.985 32 V HN 0.729 nan 8.190 nan 0.000 0.438 33 I N 5.754 126.388 120.570 0.107 0.000 2.312 33 I HA 0.369 4.526 4.170 -0.021 0.000 0.290 33 I C -0.687 175.521 176.117 0.151 0.000 1.008 33 I CA -0.211 61.123 61.300 0.057 0.000 1.226 33 I CB 0.841 38.812 38.000 -0.049 0.000 1.371 33 I HN 0.594 nan 8.210 nan 0.000 0.468 34 Y N 5.307 125.670 120.300 0.106 0.000 2.361 34 Y HA 0.353 4.891 4.550 -0.021 0.000 0.337 34 Y C 0.440 176.388 175.900 0.080 0.000 0.965 34 Y CA -0.707 57.454 58.100 0.103 0.000 1.091 34 Y CB 1.123 39.677 38.460 0.156 0.000 1.182 34 Y HN 0.665 nan 8.280 nan 0.000 0.450 35 Q N 4.577 124.073 119.800 -0.507 0.000 2.435 35 Q HA -0.284 4.043 4.340 -0.021 0.000 0.286 35 Q C 1.094 177.006 176.000 -0.147 0.000 1.229 35 Q CA 1.303 56.892 55.803 -0.356 0.000 0.884 35 Q CB -1.461 27.059 28.738 -0.364 0.000 1.245 35 Q HN 1.358 nan 8.270 nan 0.000 0.488 36 G N -0.926 107.798 108.800 -0.127 0.000 2.225 36 G HA2 -0.340 3.608 3.960 -0.021 0.000 0.254 36 G HA3 -0.340 3.608 3.960 -0.021 0.000 0.254 36 G C 0.053 174.894 174.900 -0.098 0.000 0.988 36 G CA 0.578 45.613 45.100 -0.109 0.000 0.625 36 G HN 0.296 nan 8.290 nan 0.000 0.527 37 K N 1.708 122.064 120.400 -0.072 0.000 2.138 37 K HA 0.554 4.861 4.320 -0.021 0.000 0.263 37 K C -2.557 173.821 176.600 -0.370 0.000 0.965 37 K CA -1.906 54.261 56.287 -0.199 0.000 0.868 37 K CB 2.549 34.936 32.500 -0.188 0.000 1.083 37 K HN 0.090 nan 8.250 nan 0.000 0.443 38 P HA 0.204 nan 4.420 nan 0.000 0.292 38 P C -1.507 175.101 177.300 -1.154 0.000 1.283 38 P CA -0.441 62.258 63.100 -0.668 0.000 0.835 38 P CB 0.664 32.020 31.700 -0.573 0.000 1.017 39 Y N 1.195 121.197 120.300 -0.496 0.000 2.361 39 Y HA 0.430 4.968 4.550 -0.021 0.000 0.337 39 Y C 0.033 175.568 175.900 -0.607 0.000 0.965 39 Y CA -0.464 57.354 58.100 -0.469 0.000 1.091 39 Y CB 1.742 40.134 38.460 -0.113 0.000 1.182 39 Y HN 0.296 nan 8.280 nan 0.000 0.450 40 Y N 2.431 122.545 120.300 -0.310 0.000 2.457 40 Y HA 0.713 5.251 4.550 -0.021 0.000 0.333 40 Y C -0.942 174.451 175.900 -0.845 0.000 1.119 40 Y CA -1.214 56.693 58.100 -0.322 0.000 1.143 40 Y CB 1.569 39.925 38.460 -0.173 0.000 1.230 40 Y HN 0.390 nan 8.280 nan 0.000 0.469 41 F N 0.160 120.161 119.950 0.084 0.000 2.581 41 F HA 0.591 5.105 4.527 -0.022 0.000 0.311 41 F C -0.359 175.214 175.800 -0.378 0.000 1.113 41 F CA -0.891 56.938 58.000 -0.285 0.000 0.935 41 F CB 2.467 41.223 39.000 -0.408 0.000 1.232 41 F HN 0.406 nan 8.300 nan 0.000 0.445 42 T N -1.278 112.991 114.554 -0.474 0.000 2.903 42 T HA 0.686 5.023 4.350 -0.021 0.000 0.299 42 T C -1.627 172.868 174.700 -0.342 0.000 1.093 42 T CA -0.730 61.264 62.100 -0.177 0.000 1.002 42 T CB 1.924 70.806 68.868 0.023 0.000 1.127 42 T HN 0.609 nan 8.240 nan 0.000 0.488 43 W N 0.307 121.699 121.300 0.152 0.000 3.127 43 W HA 0.508 5.154 4.660 -0.022 0.000 0.330 43 W C 0.772 177.330 176.519 0.064 0.000 1.187 43 W CA -0.232 57.178 57.345 0.107 0.000 1.198 43 W CB 1.695 31.226 29.460 0.119 0.000 1.408 43 W HN 1.399 nan 8.180 nan 0.000 0.529 44 G N 1.273 110.199 108.800 0.211 0.000 2.562 44 G HA2 -0.305 3.642 3.960 -0.021 0.000 0.250 44 G HA3 -0.305 3.642 3.960 -0.021 0.000 0.250 44 G C -1.710 173.046 174.900 -0.239 0.000 1.269 44 G CA -0.223 44.914 45.100 0.061 0.000 0.919 44 G HN 0.494 nan 8.290 nan 0.000 0.574 45 Y N 0.308 120.701 120.300 0.154 0.000 2.393 45 Y HA 0.608 5.147 4.550 -0.019 0.000 0.341 45 Y C 1.323 177.328 175.900 0.175 0.000 0.988 45 Y CA 0.171 58.351 58.100 0.133 0.000 1.078 45 Y CB 1.997 40.496 38.460 0.064 0.000 1.203 45 Y HN 0.838 nan 8.280 nan 0.000 0.453 46 A N 1.087 124.062 122.820 0.258 0.000 1.975 46 A HA 0.013 4.321 4.320 -0.021 0.000 0.215 46 A C 0.148 177.952 177.584 0.365 0.000 1.170 46 A CA 1.170 53.339 52.037 0.221 0.000 0.656 46 A CB 0.120 19.178 19.000 0.097 0.000 0.821 46 A HN 0.636 nan 8.150 nan 0.000 0.449 47 D N -1.002 119.643 120.400 0.408 0.000 2.479 47 D HA 0.385 5.013 4.640 -0.021 0.000 0.246 47 D C 0.591 177.083 176.300 0.319 0.000 1.336 47 D CA -0.442 53.828 54.000 0.450 0.000 0.967 47 D CB 0.712 41.757 40.800 0.408 0.000 1.275 47 D HN 0.127 nan 8.370 nan 0.000 0.577 48 I N 2.166 122.859 120.570 0.206 0.000 2.179 48 I HA -0.206 3.951 4.170 -0.021 0.000 0.242 48 I C 2.451 178.503 176.117 -0.108 0.000 1.088 48 I CA 1.205 62.440 61.300 -0.108 0.000 1.357 48 I CB -0.105 37.714 38.000 -0.302 0.000 1.051 48 I HN 0.440 nan 8.210 nan 0.000 0.409 49 A N 0.898 123.698 122.820 -0.033 0.000 1.908 49 A HA -0.203 4.104 4.320 -0.021 0.000 0.218 49 A C 2.159 179.732 177.584 -0.018 0.000 1.181 49 A CA 1.626 53.630 52.037 -0.056 0.000 0.627 49 A CB -0.417 18.535 19.000 -0.081 0.000 0.818 49 A HN 0.365 nan 8.150 nan 0.000 0.445 50 K N -0.656 119.770 120.400 0.044 0.000 2.458 50 K HA 0.106 4.414 4.320 -0.021 0.000 0.194 50 K C -0.396 176.271 176.600 0.112 0.000 1.024 50 K CA 0.253 56.585 56.287 0.075 0.000 1.108 50 K CB 0.104 32.670 32.500 0.110 0.000 0.846 50 K HN 0.477 nan 8.250 nan 0.000 0.518 51 K N 1.219 121.690 120.400 0.118 0.000 3.016 51 K HA -0.176 4.131 4.320 -0.021 0.000 0.262 51 K C -0.676 176.160 176.600 0.394 0.000 1.043 51 K CA 0.600 57.035 56.287 0.246 0.000 0.761 51 K CB -1.107 31.491 32.500 0.165 0.000 1.230 51 K HN 0.187 nan 8.250 nan 0.000 0.485 52 Q N 0.583 120.589 119.800 0.344 0.000 2.279 52 Q HA 0.237 4.564 4.340 -0.021 0.000 0.256 52 Q C -2.089 174.012 176.000 0.168 0.000 0.937 52 Q CA -1.860 54.075 55.803 0.220 0.000 0.933 52 Q CB 1.015 29.864 28.738 0.186 0.000 1.189 52 Q HN 0.130 nan 8.270 nan 0.000 0.417 53 P HA 0.144 nan 4.420 nan 0.000 0.276 53 P C -0.247 177.036 177.300 -0.028 0.000 1.252 53 P CA -0.456 62.541 63.100 -0.173 0.000 0.802 53 P CB 0.972 32.569 31.700 -0.170 0.000 1.035 54 V N 1.825 121.740 119.914 0.001 0.000 2.614 54 V HA 0.274 4.381 4.120 -0.021 0.000 0.291 54 V C 1.204 177.347 176.094 0.081 0.000 1.049 54 V CA 0.615 62.986 62.300 0.119 0.000 1.038 54 V CB 0.456 32.452 31.823 0.288 0.000 0.980 54 V HN 0.884 nan 8.190 nan 0.000 0.481 55 T N 1.337 115.942 114.554 0.085 0.000 2.742 55 T HA 0.354 4.691 4.350 -0.021 0.000 0.282 55 T C 0.431 175.156 174.700 0.042 0.000 1.025 55 T CA -0.714 61.404 62.100 0.030 0.000 1.020 55 T CB 1.634 70.497 68.868 -0.008 0.000 1.317 55 T HN 0.419 nan 8.240 nan 0.000 0.538 56 Q N -0.418 119.351 119.800 -0.052 0.000 2.488 56 Q HA 0.004 4.331 4.340 -0.021 0.000 0.211 56 Q C 1.257 177.183 176.000 -0.123 0.000 0.967 56 Q CA 0.955 56.674 55.803 -0.140 0.000 0.926 56 Q CB -0.075 28.476 28.738 -0.312 0.000 0.992 56 Q HN 0.542 nan 8.270 nan 0.000 0.506 57 Q N -0.852 118.902 119.800 -0.077 0.000 2.282 57 Q HA 0.102 4.429 4.340 -0.021 0.000 0.206 57 Q C -0.189 175.806 176.000 -0.007 0.000 0.878 57 Q CA 0.211 55.957 55.803 -0.095 0.000 0.944 57 Q CB 1.060 29.721 28.738 -0.128 0.000 1.100 57 Q HN 0.041 nan 8.270 nan 0.000 0.509 58 T N 1.170 115.757 114.554 0.055 0.000 2.916 58 T HA 0.227 4.565 4.350 -0.021 0.000 0.303 58 T C -0.042 174.705 174.700 0.078 0.000 1.025 58 T CA 0.024 62.146 62.100 0.036 0.000 1.142 58 T CB 0.305 69.177 68.868 0.006 0.000 0.947 58 T HN 0.141 nan 8.240 nan 0.000 0.544 59 L N 3.816 125.048 121.223 0.014 0.000 2.292 59 L HA 0.536 4.863 4.340 -0.021 0.000 0.284 59 L C -0.553 176.311 176.870 -0.010 0.000 1.065 59 L CA -0.543 54.328 54.840 0.053 0.000 0.806 59 L CB 0.539 42.568 42.059 -0.050 0.000 1.175 59 L HN 0.540 nan 8.230 nan 0.000 0.431 60 F N 0.488 120.473 119.950 0.059 0.000 2.546 60 F HA 0.360 4.875 4.527 -0.020 0.000 0.320 60 F C 0.358 175.934 175.800 -0.373 0.000 1.076 60 F CA -0.836 57.159 58.000 -0.008 0.000 0.928 60 F CB 1.596 40.728 39.000 0.220 0.000 1.189 60 F HN 0.389 nan 8.300 nan 0.000 0.465 61 E N 2.691 122.347 120.200 -0.907 0.000 2.290 61 E HA 0.162 4.499 4.350 -0.021 0.000 0.277 61 E C 0.491 177.019 176.600 -0.119 0.000 1.035 61 E CA -0.047 56.033 56.400 -0.534 0.000 0.873 61 E CB 0.861 30.143 29.700 -0.697 0.000 1.029 61 E HN 0.616 nan 8.360 nan 0.000 0.419 62 L N 2.844 124.071 121.223 0.007 0.000 2.418 62 L HA 0.069 4.397 4.340 -0.021 0.000 0.218 62 L C 1.398 178.367 176.870 0.166 0.000 1.125 62 L CA 0.486 55.397 54.840 0.119 0.000 0.835 62 L CB -0.842 41.288 42.059 0.119 0.000 0.953 62 L HN 0.904 nan 8.230 nan 0.000 0.454 63 G N 0.394 109.292 108.800 0.165 0.000 2.582 63 G HA2 -0.375 3.572 3.960 -0.021 0.000 0.288 63 G HA3 -0.375 3.572 3.960 -0.021 0.000 0.288 63 G C 0.764 175.812 174.900 0.247 0.000 1.247 63 G CA 0.291 45.523 45.100 0.220 0.000 0.972 63 G HN 0.190 nan 8.290 nan 0.000 0.557 64 S N -0.236 115.610 115.700 0.243 0.000 2.537 64 S HA 0.045 4.502 4.470 -0.021 0.000 0.240 64 S C 2.307 177.039 174.600 0.221 0.000 0.981 64 S CA 1.194 59.554 58.200 0.267 0.000 0.948 64 S CB -0.080 63.315 63.200 0.325 0.000 0.759 64 S HN 0.743 nan 8.310 nan 0.000 0.531 65 V N 1.534 121.565 119.914 0.196 0.000 2.913 65 V HA -0.113 3.994 4.120 -0.021 0.000 0.260 65 V C 2.086 178.297 176.094 0.196 0.000 1.098 65 V CA 1.328 63.721 62.300 0.156 0.000 1.121 65 V CB -0.714 31.224 31.823 0.191 0.000 0.714 65 V HN 0.456 nan 8.190 nan 0.000 0.487 66 S N -0.123 115.722 115.700 0.241 0.000 2.400 66 S HA -0.228 4.229 4.470 -0.021 0.000 0.232 66 S C 1.909 176.673 174.600 0.273 0.000 1.025 66 S CA 1.257 59.635 58.200 0.298 0.000 0.993 66 S CB -0.261 63.048 63.200 0.182 0.000 0.808 66 S HN 0.633 nan 8.310 nan 0.000 0.478 67 K N 0.960 121.475 120.400 0.192 0.000 2.281 67 K HA -0.112 4.195 4.320 -0.021 0.000 0.203 67 K C 2.437 179.075 176.600 0.064 0.000 1.046 67 K CA 1.597 57.980 56.287 0.160 0.000 0.938 67 K CB -0.485 32.134 32.500 0.198 0.000 0.737 67 K HN 0.631 nan 8.250 nan 0.000 0.458 68 T N -1.251 113.239 114.554 -0.106 0.000 2.821 68 T HA -0.103 4.235 4.350 -0.021 0.000 0.267 68 T C 1.760 176.462 174.700 0.004 0.000 1.046 68 T CA 0.815 62.670 62.100 -0.410 0.000 1.139 68 T CB -0.398 67.793 68.868 -1.130 0.000 0.871 68 T HN 0.045 nan 8.240 nan 0.000 0.454 69 F N 2.137 122.151 119.950 0.106 0.000 2.146 69 F HA 0.019 4.534 4.527 -0.021 0.000 0.298 69 F C 3.038 178.910 175.800 0.120 0.000 1.096 69 F CA 1.396 59.424 58.000 0.047 0.000 1.275 69 F CB -1.044 37.855 39.000 -0.170 0.000 1.008 69 F HN 0.131 nan 8.300 nan 0.000 0.480 70 T N -0.572 114.190 114.554 0.347 0.000 2.746 70 T HA -0.143 4.194 4.350 -0.021 0.000 0.267 70 T C 2.338 177.236 174.700 0.331 0.000 1.039 70 T CA 1.401 63.718 62.100 0.362 0.000 1.142 70 T CB -1.000 68.075 68.868 0.345 0.000 0.866 70 T HN 0.452 nan 8.240 nan 0.000 0.444 71 G N 0.871 109.831 108.800 0.266 0.000 2.418 71 G HA2 -0.153 3.794 3.960 -0.021 0.000 0.217 71 G HA3 -0.153 3.794 3.960 -0.021 0.000 0.217 71 G C 1.691 176.756 174.900 0.275 0.000 1.158 71 G CA 0.735 45.987 45.100 0.254 0.000 0.771 71 G HN 0.435 nan 8.290 nan 0.000 0.545 72 V N 0.586 120.671 119.914 0.285 0.000 2.427 72 V HA -0.092 4.016 4.120 -0.021 0.000 0.248 72 V C 2.655 178.876 176.094 0.212 0.000 1.051 72 V CA 1.495 63.969 62.300 0.291 0.000 1.048 72 V CB -0.278 31.812 31.823 0.446 0.000 0.666 72 V HN 0.347 nan 8.190 nan 0.000 0.456 73 L N 1.278 122.602 121.223 0.169 0.000 2.093 73 L HA 0.008 4.336 4.340 -0.021 0.000 0.208 73 L C 2.308 179.197 176.870 0.033 0.000 1.085 73 L CA 2.363 57.222 54.840 0.031 0.000 0.755 73 L CB -1.191 40.803 42.059 -0.108 0.000 0.904 73 L HN 0.259 nan 8.230 nan 0.000 0.435 74 G N -1.096 107.782 108.800 0.130 0.000 2.418 74 G HA2 -0.191 3.756 3.960 -0.021 0.000 0.217 74 G HA3 -0.191 3.756 3.960 -0.021 0.000 0.217 74 G C 1.524 176.533 174.900 0.182 0.000 1.158 74 G CA 0.521 45.705 45.100 0.138 0.000 0.771 74 G HN 0.577 nan 8.290 nan 0.000 0.545 75 G N 0.638 109.561 108.800 0.205 0.000 2.422 75 G HA2 -0.235 3.712 3.960 -0.021 0.000 0.218 75 G HA3 -0.235 3.712 3.960 -0.021 0.000 0.218 75 G C 1.441 176.402 174.900 0.101 0.000 1.146 75 G CA 1.379 46.576 45.100 0.161 0.000 0.769 75 G HN 0.526 nan 8.290 nan 0.000 0.547 76 D N 0.403 120.849 120.400 0.078 0.000 2.144 76 D HA 0.088 4.715 4.640 -0.021 0.000 0.200 76 D C 2.613 178.918 176.300 0.008 0.000 0.978 76 D CA 1.298 55.321 54.000 0.038 0.000 0.833 76 D CB -0.229 40.585 40.800 0.023 0.000 0.961 76 D HN 0.238 nan 8.370 nan 0.000 0.470 77 A N 0.037 122.850 122.820 -0.012 0.000 1.930 77 A HA -0.055 4.252 4.320 -0.021 0.000 0.217 77 A C 2.289 179.865 177.584 -0.013 0.000 1.175 77 A CA 0.899 52.910 52.037 -0.045 0.000 0.627 77 A CB -0.674 18.259 19.000 -0.111 0.000 0.815 77 A HN 0.376 nan 8.150 nan 0.000 0.443 78 I N -0.232 120.353 120.570 0.025 0.000 2.202 78 I HA -0.257 3.900 4.170 -0.021 0.000 0.242 78 I C 2.965 179.106 176.117 0.041 0.000 1.091 78 I CA 1.060 62.388 61.300 0.047 0.000 1.368 78 I CB -0.354 37.697 38.000 0.085 0.000 1.058 78 I HN 0.336 nan 8.210 nan 0.000 0.410 79 A N 0.829 123.673 122.820 0.040 0.000 1.940 79 A HA -0.201 4.106 4.320 -0.021 0.000 0.219 79 A C 2.311 179.906 177.584 0.019 0.000 1.176 79 A CA 1.506 53.562 52.037 0.031 0.000 0.631 79 A CB -0.595 18.424 19.000 0.032 0.000 0.814 79 A HN 0.352 nan 8.150 nan 0.000 0.446 80 R N -1.487 119.019 120.500 0.010 0.000 2.316 80 R HA 0.136 4.464 4.340 -0.021 0.000 0.202 80 R C 1.341 177.646 176.300 0.008 0.000 1.029 80 R CA 0.553 56.654 56.100 0.002 0.000 1.018 80 R CB -0.216 30.077 30.300 -0.012 0.000 0.888 80 R HN 0.724 nan 8.270 nan 0.000 0.471 81 G N 0.954 109.765 108.800 0.017 0.000 2.143 81 G HA2 -0.309 3.638 3.960 -0.021 0.000 0.248 81 G HA3 -0.309 3.638 3.960 -0.021 0.000 0.248 81 G C 0.516 175.436 174.900 0.033 0.000 0.991 81 G CA 0.509 45.626 45.100 0.028 0.000 0.689 81 G HN 0.453 nan 8.290 nan 0.000 0.522 82 E N -0.598 119.613 120.200 0.017 0.000 2.170 82 E HA 0.242 4.580 4.350 -0.021 0.000 0.191 82 E C 1.504 178.131 176.600 0.045 0.000 0.981 82 E CA 1.163 57.574 56.400 0.019 0.000 0.830 82 E CB 0.185 29.868 29.700 -0.028 0.000 0.775 82 E HN 0.913 nan 8.360 nan 0.000 0.470 83 I N -2.927 117.651 120.570 0.014 0.000 3.095 83 I HA 0.490 4.647 4.170 -0.021 0.000 0.310 83 I C -1.342 174.823 176.117 0.079 0.000 1.196 83 I CA -1.237 60.078 61.300 0.024 0.000 0.985 83 I CB 2.321 40.177 38.000 -0.241 0.000 1.250 83 I HN -0.369 nan 8.210 nan 0.000 0.446 84 K N 2.502 122.984 120.400 0.136 0.000 2.427 84 K HA 0.496 4.804 4.320 -0.021 0.000 0.252 84 K C 0.041 176.720 176.600 0.133 0.000 0.931 84 K CA -0.774 55.585 56.287 0.121 0.000 0.793 84 K CB 2.914 35.485 32.500 0.118 0.000 1.211 84 K HN 0.636 nan 8.250 nan 0.000 0.426 85 L N 1.039 122.324 121.223 0.103 0.000 2.275 85 L HA -0.159 4.168 4.340 -0.021 0.000 0.215 85 L C 1.935 178.839 176.870 0.057 0.000 1.119 85 L CA 1.286 56.170 54.840 0.074 0.000 0.790 85 L CB -0.248 41.807 42.059 -0.007 0.000 0.919 85 L HN 0.676 nan 8.230 nan 0.000 0.443 86 S N -2.739 113.004 115.700 0.071 0.000 2.562 86 S HA 0.009 4.466 4.470 -0.021 0.000 0.221 86 S C 0.556 175.219 174.600 0.105 0.000 0.975 86 S CA -0.329 57.910 58.200 0.065 0.000 0.918 86 S CB -0.360 62.875 63.200 0.060 0.000 0.772 86 S HN 0.212 nan 8.310 nan 0.000 0.531 87 D N 4.292 124.784 120.400 0.154 0.000 2.414 87 D HA 0.275 4.902 4.640 -0.021 0.000 0.242 87 D C -2.333 174.092 176.300 0.210 0.000 1.129 87 D CA -1.457 52.660 54.000 0.195 0.000 0.885 87 D CB 0.779 41.792 40.800 0.355 0.000 1.198 87 D HN 0.210 nan 8.370 nan 0.000 0.437 88 P HA 0.054 nan 4.420 nan 0.000 0.274 88 P C 0.571 178.016 177.300 0.240 0.000 1.231 88 P CA -0.276 62.944 63.100 0.201 0.000 0.790 88 P CB 0.735 32.525 31.700 0.151 0.000 0.951 89 T N 0.584 115.317 114.554 0.298 0.000 2.759 89 T HA -0.140 4.197 4.350 -0.021 0.000 0.269 89 T C 1.706 176.531 174.700 0.207 0.000 1.042 89 T CA 2.511 64.788 62.100 0.294 0.000 1.140 89 T CB -1.030 68.034 68.868 0.328 0.000 0.864 89 T HN 0.645 nan 8.240 nan 0.000 0.455 90 T N 0.501 115.142 114.554 0.146 0.000 2.977 90 T HA -0.036 4.301 4.350 -0.021 0.000 0.271 90 T C 1.759 176.458 174.700 -0.000 0.000 1.105 90 T CA 1.084 63.222 62.100 0.063 0.000 1.116 90 T CB -0.262 68.639 68.868 0.055 0.000 0.878 90 T HN 0.413 nan 8.240 nan 0.000 0.509 91 K N 0.134 120.486 120.400 -0.080 0.000 2.147 91 K HA -0.108 4.200 4.320 -0.021 0.000 0.205 91 K C 1.140 177.417 176.600 -0.538 0.000 1.049 91 K CA 1.228 57.313 56.287 -0.337 0.000 0.936 91 K CB -0.189 32.009 32.500 -0.503 0.000 0.722 91 K HN 0.521 nan 8.250 nan 0.000 0.446 92 Y N -2.432 117.903 120.300 0.058 0.000 2.449 92 Y HA 0.137 4.674 4.550 -0.021 0.000 0.254 92 Y C 0.020 175.968 175.900 0.079 0.000 1.140 92 Y CA -0.402 57.714 58.100 0.027 0.000 1.272 92 Y CB 0.635 39.079 38.460 -0.027 0.000 1.114 92 Y HN 0.125 nan 8.280 nan 0.000 0.525 93 W N 1.830 123.113 121.300 -0.028 0.000 2.073 93 W HA 0.399 5.046 4.660 -0.022 0.000 0.295 93 W C -2.593 173.865 176.519 -0.102 0.000 1.005 93 W CA -3.522 53.774 57.345 -0.081 0.000 1.451 93 W CB 0.934 30.301 29.460 -0.155 0.000 1.515 93 W HN -0.107 nan 8.180 nan 0.000 0.341 94 P HA -0.205 nan 4.420 nan 0.000 0.219 94 P C 1.120 178.378 177.300 -0.071 0.000 1.146 94 P CA 1.871 64.979 63.100 0.013 0.000 0.808 94 P CB 0.518 32.232 31.700 0.024 0.000 0.779 95 E N -0.923 119.207 120.200 -0.117 0.000 2.409 95 E HA -0.032 4.305 4.350 -0.021 0.000 0.198 95 E C 0.672 177.008 176.600 -0.441 0.000 1.024 95 E CA 0.304 56.557 56.400 -0.244 0.000 0.861 95 E CB -0.723 28.849 29.700 -0.213 0.000 0.788 95 E HN 0.281 nan 8.360 nan 0.000 0.521 96 L N 2.045 122.920 121.223 -0.581 0.000 2.384 96 L HA 0.078 4.405 4.340 -0.021 0.000 0.258 96 L C 0.841 177.546 176.870 -0.275 0.000 1.266 96 L CA 0.064 54.523 54.840 -0.635 0.000 1.162 96 L CB -0.101 41.426 42.059 -0.888 0.000 1.375 96 L HN 0.205 nan 8.230 nan 0.000 0.420 97 T N -2.311 112.144 114.554 -0.164 0.000 3.081 97 T HA 0.184 4.522 4.350 -0.021 0.000 0.250 97 T C 0.970 175.695 174.700 0.042 0.000 1.100 97 T CA 0.033 62.108 62.100 -0.041 0.000 1.038 97 T CB 0.256 69.097 68.868 -0.045 0.000 0.962 97 T HN 0.412 nan 8.240 nan 0.000 0.516 98 A N 1.774 124.651 122.820 0.094 0.000 2.540 98 A HA 0.284 4.591 4.320 -0.021 0.000 0.239 98 A C 1.274 178.977 177.584 0.199 0.000 1.061 98 A CA -0.284 51.849 52.037 0.160 0.000 0.758 98 A CB 0.191 19.328 19.000 0.228 0.000 0.991 98 A HN 0.485 nan 8.150 nan 0.000 0.502 99 K N 0.910 121.365 120.400 0.091 0.000 2.280 99 K HA -0.158 4.149 4.320 -0.021 0.000 0.202 99 K C 1.987 178.600 176.600 0.023 0.000 1.047 99 K CA 1.351 57.674 56.287 0.060 0.000 0.942 99 K CB 0.064 32.573 32.500 0.016 0.000 0.739 99 K HN 0.889 nan 8.250 nan 0.000 0.457 100 Q N -0.108 119.663 119.800 -0.047 0.000 2.364 100 Q HA -0.173 4.155 4.340 -0.021 0.000 0.207 100 Q C 1.003 176.849 176.000 -0.256 0.000 0.970 100 Q CA 1.208 56.877 55.803 -0.224 0.000 0.888 100 Q CB -0.359 28.117 28.738 -0.437 0.000 0.951 100 Q HN 0.476 nan 8.270 nan 0.000 0.469 101 W N 2.425 123.761 121.300 0.061 0.000 2.905 101 W HA 0.121 4.768 4.660 -0.022 0.000 0.251 101 W C 0.971 177.546 176.519 0.094 0.000 1.305 101 W CA -0.168 57.244 57.345 0.111 0.000 1.465 101 W CB 0.023 29.538 29.460 0.092 0.000 1.122 101 W HN 0.113 nan 8.180 nan 0.000 0.659 102 N N 0.825 119.642 118.700 0.195 0.000 2.440 102 N HA 0.099 4.827 4.740 -0.021 0.000 0.265 102 N C 1.067 176.653 175.510 0.126 0.000 1.239 102 N CA 1.713 54.853 53.050 0.150 0.000 0.909 102 N CB 0.749 39.292 38.487 0.094 0.000 1.066 102 N HN 0.308 nan 8.380 nan 0.000 0.474 103 G N 3.444 112.343 108.800 0.166 0.000 2.195 103 G HA2 -0.211 3.736 3.960 -0.021 0.000 0.224 103 G HA3 -0.211 3.736 3.960 -0.021 0.000 0.224 103 G C 0.163 175.217 174.900 0.256 0.000 0.990 103 G CA -0.123 45.082 45.100 0.174 0.000 0.639 103 G HN 0.608 nan 8.290 nan 0.000 0.514 104 I N 3.121 123.864 120.570 0.288 0.000 2.312 104 I HA 0.410 4.567 4.170 -0.021 0.000 0.291 104 I C 1.138 177.547 176.117 0.487 0.000 1.031 104 I CA 0.092 61.639 61.300 0.412 0.000 1.293 104 I CB 1.217 39.404 38.000 0.310 0.000 1.403 104 I HN 0.302 nan 8.210 nan 0.000 0.484 105 T N 3.029 117.909 114.554 0.543 0.000 2.936 105 T HA 0.444 4.781 4.350 -0.021 0.000 0.282 105 T C 1.239 176.073 174.700 0.224 0.000 1.003 105 T CA -0.866 61.391 62.100 0.261 0.000 1.005 105 T CB 1.471 70.372 68.868 0.054 0.000 1.097 105 T HN 0.414 nan 8.240 nan 0.000 0.532 106 L N 0.385 121.733 121.223 0.208 0.000 2.127 106 L HA -0.037 4.291 4.340 -0.021 0.000 0.211 106 L C 2.543 179.445 176.870 0.054 0.000 1.089 106 L CA 0.959 55.945 54.840 0.243 0.000 0.757 106 L CB -0.787 41.458 42.059 0.310 0.000 0.899 106 L HN 0.623 nan 8.230 nan 0.000 0.434 107 L N -0.594 120.590 121.223 -0.065 0.000 2.012 107 L HA -0.259 4.069 4.340 -0.021 0.000 0.210 107 L C 2.713 179.526 176.870 -0.095 0.000 1.073 107 L CA 1.911 56.632 54.840 -0.198 0.000 0.748 107 L CB -0.783 41.160 42.059 -0.194 0.000 0.891 107 L HN 0.246 nan 8.230 nan 0.000 0.431 108 H N -0.264 118.875 119.070 0.115 0.000 2.352 108 H HA -0.122 4.421 4.556 -0.021 0.000 0.299 108 H C 2.381 177.710 175.328 0.002 0.000 1.097 108 H CA 2.030 58.135 56.048 0.094 0.000 1.311 108 H CB -0.466 29.375 29.762 0.133 0.000 1.377 108 H HN 0.386 nan 8.280 nan 0.000 0.504 109 L N 0.082 121.396 121.223 0.151 0.000 2.017 109 L HA -0.114 4.213 4.340 -0.021 0.000 0.208 109 L C 2.845 179.634 176.870 -0.135 0.000 1.073 109 L CA 0.992 55.883 54.840 0.086 0.000 0.745 109 L CB -0.566 41.615 42.059 0.203 0.000 0.894 109 L HN 0.207 nan 8.230 nan 0.000 0.432 110 A N -0.224 122.349 122.820 -0.412 0.000 2.019 110 A HA -0.160 4.147 4.320 -0.021 0.000 0.219 110 A C 2.073 179.232 177.584 -0.709 0.000 1.164 110 A CA 2.023 53.569 52.037 -0.820 0.000 0.644 110 A CB -0.668 17.426 19.000 -1.509 0.000 0.805 110 A HN 0.527 nan 8.150 nan 0.000 0.449 111 T N -6.295 107.953 114.554 -0.511 0.000 3.129 111 T HA 0.324 4.661 4.350 -0.021 0.000 0.267 111 T C 0.295 174.746 174.700 -0.415 0.000 1.018 111 T CA 0.242 62.060 62.100 -0.470 0.000 0.903 111 T CB -0.795 68.106 68.868 0.055 0.000 1.067 111 T HN 0.696 nan 8.240 nan 0.000 0.549 112 Y N 0.904 121.191 120.300 -0.022 0.000 4.177 112 Y HA -0.278 4.259 4.550 -0.021 0.000 0.227 112 Y C 1.178 177.050 175.900 -0.047 0.000 1.154 112 Y CA 0.545 58.636 58.100 -0.016 0.000 1.887 112 Y CB -2.958 35.514 38.460 0.020 0.000 1.594 112 Y HN 0.586 nan 8.280 nan 0.000 0.668 113 T N -4.069 110.474 114.554 -0.018 0.000 3.215 113 T HA 0.659 4.996 4.350 -0.021 0.000 0.271 113 T C 1.347 176.019 174.700 -0.046 0.000 1.012 113 T CA 0.139 62.150 62.100 -0.148 0.000 0.899 113 T CB 0.798 69.297 68.868 -0.615 0.000 1.089 113 T HN 0.489 nan 8.240 nan 0.000 0.552 114 A N 1.251 124.107 122.820 0.060 0.000 2.119 114 A HA 0.573 4.880 4.320 -0.021 0.000 0.217 114 A C 1.897 179.554 177.584 0.122 0.000 1.153 114 A CA 0.624 52.683 52.037 0.037 0.000 0.692 114 A CB -0.757 18.266 19.000 0.038 0.000 0.799 114 A HN 1.427 nan 8.150 nan 0.000 0.458 115 G N -3.219 105.735 108.800 0.257 0.000 2.157 115 G HA2 0.402 4.350 3.960 -0.021 0.000 0.114 115 G HA3 0.402 4.350 3.960 -0.021 0.000 0.114 115 G C 0.968 176.027 174.900 0.265 0.000 1.041 115 G CA 0.350 45.666 45.100 0.360 0.000 0.714 115 G HN 1.964 nan 8.290 nan 0.000 0.492 116 G N -0.771 108.212 108.800 0.305 0.000 2.145 116 G HA2 -0.085 3.863 3.960 -0.021 0.000 0.176 116 G HA3 -0.085 3.863 3.960 -0.021 0.000 0.176 116 G C 0.406 175.443 174.900 0.228 0.000 1.013 116 G CA -0.014 45.096 45.100 0.017 0.000 0.689 116 G HN 1.184 nan 8.290 nan 0.000 0.506 117 L N 1.804 123.037 121.223 0.016 0.000 2.485 117 L HA 0.266 4.593 4.340 -0.021 0.000 0.275 117 L C -0.823 176.015 176.870 -0.052 0.000 1.207 117 L CA -1.264 53.329 54.840 -0.412 0.000 0.855 117 L CB 0.452 42.242 42.059 -0.447 0.000 1.114 117 L HN 0.105 nan 8.230 nan 0.000 0.485 118 P HA -0.036 nan 4.420 nan 0.000 0.274 118 P C 0.495 177.844 177.300 0.081 0.000 1.231 118 P CA -0.511 62.648 63.100 0.098 0.000 0.790 118 P CB 1.079 32.883 31.700 0.174 0.000 0.951 119 L N 1.826 123.090 121.223 0.069 0.000 2.013 119 L HA -0.160 4.167 4.340 -0.021 0.000 0.212 119 L C 0.824 177.714 176.870 0.034 0.000 1.073 119 L CA 2.162 57.028 54.840 0.043 0.000 0.753 119 L CB -0.950 41.150 42.059 0.067 0.000 0.890 119 L HN 0.464 nan 8.230 nan 0.000 0.432 120 Q N -1.336 118.485 119.800 0.034 0.000 2.345 120 Q HA 0.515 4.842 4.340 -0.021 0.000 0.268 120 Q C -0.890 175.077 176.000 -0.056 0.000 1.054 120 Q CA -0.803 55.003 55.803 0.004 0.000 0.835 120 Q CB 2.475 31.204 28.738 -0.016 0.000 1.339 120 Q HN -0.063 nan 8.270 nan 0.000 0.447 121 V N 3.339 123.184 119.914 -0.114 0.000 2.555 121 V HA 0.209 4.316 4.120 -0.021 0.000 0.286 121 V C -2.033 173.852 176.094 -0.349 0.000 1.044 121 V CA -1.391 60.673 62.300 -0.393 0.000 1.026 121 V CB 0.530 32.177 31.823 -0.293 0.000 0.981 121 V HN 0.675 nan 8.190 nan 0.000 0.480 122 P HA 0.062 nan 4.420 nan 0.000 0.267 122 P C 0.737 177.931 177.300 -0.177 0.000 1.200 122 P CA -0.087 62.861 63.100 -0.253 0.000 0.772 122 P CB 0.488 32.050 31.700 -0.231 0.000 0.855 123 D N 1.811 122.155 120.400 -0.093 0.000 2.182 123 D HA -0.169 4.458 4.640 -0.021 0.000 0.201 123 D C 1.328 177.597 176.300 -0.052 0.000 0.986 123 D CA 1.125 55.093 54.000 -0.054 0.000 0.847 123 D CB 0.217 41.001 40.800 -0.026 0.000 0.942 123 D HN 0.517 nan 8.370 nan 0.000 0.467 124 E N 0.466 120.631 120.200 -0.058 0.000 2.338 124 E HA -0.060 4.278 4.350 -0.021 0.000 0.197 124 E C 0.933 177.505 176.600 -0.046 0.000 1.007 124 E CA 0.106 56.483 56.400 -0.039 0.000 0.849 124 E CB -0.240 29.445 29.700 -0.025 0.000 0.774 124 E HN 0.095 nan 8.360 nan 0.000 0.506 125 V N 1.910 121.768 119.914 -0.094 0.000 2.455 125 V HA 0.101 4.209 4.120 -0.021 0.000 0.273 125 V C 0.839 176.902 176.094 -0.052 0.000 1.045 125 V CA 0.248 62.494 62.300 -0.090 0.000 0.976 125 V CB 1.025 32.720 31.823 -0.213 0.000 0.993 125 V HN 0.095 nan 8.190 nan 0.000 0.475 126 K N 1.938 122.330 120.400 -0.013 0.000 2.763 126 K HA 0.168 4.475 4.320 -0.021 0.000 0.207 126 K C 0.902 177.511 176.600 0.014 0.000 1.532 126 K CA 0.272 56.557 56.287 -0.003 0.000 1.059 126 K CB 0.256 32.755 32.500 -0.001 0.000 1.854 126 K HN 0.678 nan 8.250 nan 0.000 0.497 127 S N 0.530 116.246 115.700 0.026 0.000 2.580 127 S HA -0.018 4.439 4.470 -0.021 0.000 0.266 127 S C 1.151 175.791 174.600 0.066 0.000 1.354 127 S CA -0.021 58.203 58.200 0.039 0.000 1.008 127 S CB 1.453 64.678 63.200 0.042 0.000 0.898 127 S HN 0.168 nan 8.310 nan 0.000 0.555 128 S N 1.108 116.850 115.700 0.070 0.000 2.382 128 S HA -0.136 4.321 4.470 -0.021 0.000 0.228 128 S C 2.083 176.795 174.600 0.186 0.000 1.027 128 S CA 1.525 59.791 58.200 0.110 0.000 0.991 128 S CB -1.081 62.166 63.200 0.078 0.000 0.823 128 S HN 0.952 nan 8.310 nan 0.000 0.469 129 S N 0.479 116.262 115.700 0.138 0.000 2.453 129 S HA -0.031 4.427 4.470 -0.021 0.000 0.231 129 S C 1.378 176.059 174.600 0.134 0.000 1.005 129 S CA 0.938 59.220 58.200 0.138 0.000 0.949 129 S CB -0.491 62.763 63.200 0.090 0.000 0.774 129 S HN 0.424 nan 8.310 nan 0.000 0.510 130 D N 1.443 121.913 120.400 0.118 0.000 2.144 130 D HA 0.037 4.664 4.640 -0.021 0.000 0.200 130 D C 1.764 178.163 176.300 0.166 0.000 0.978 130 D CA 0.542 54.606 54.000 0.106 0.000 0.833 130 D CB -0.392 40.445 40.800 0.062 0.000 0.961 130 D HN 0.310 nan 8.370 nan 0.000 0.470 131 L N 0.368 121.723 121.223 0.221 0.000 2.027 131 L HA -0.057 4.270 4.340 -0.021 0.000 0.206 131 L C 2.058 179.242 176.870 0.523 0.000 1.074 131 L CA 1.092 56.152 54.840 0.367 0.000 0.745 131 L CB -0.628 41.661 42.059 0.383 0.000 0.898 131 L HN 0.022 nan 8.230 nan 0.000 0.433 132 L N -0.236 121.252 121.223 0.442 0.000 2.042 132 L HA -0.220 4.107 4.340 -0.021 0.000 0.210 132 L C 2.702 179.595 176.870 0.039 0.000 1.076 132 L CA 1.909 56.818 54.840 0.114 0.000 0.749 132 L CB -0.762 41.319 42.059 0.036 0.000 0.893 132 L HN 0.326 nan 8.230 nan 0.000 0.432 133 R N -1.493 119.073 120.500 0.110 0.000 2.081 133 R HA -0.236 4.091 4.340 -0.021 0.000 0.235 133 R C 2.373 178.756 176.300 0.138 0.000 1.131 133 R CA 1.867 58.023 56.100 0.093 0.000 0.960 133 R CB -0.599 29.759 30.300 0.097 0.000 0.856 133 R HN 0.453 nan 8.270 nan 0.000 0.436 134 F N 0.448 120.405 119.950 0.011 0.000 2.095 134 F HA -0.238 4.277 4.527 -0.019 0.000 0.298 134 F C 1.449 177.248 175.800 -0.001 0.000 1.104 134 F CA 1.515 59.482 58.000 -0.054 0.000 1.232 134 F CB -0.663 38.218 39.000 -0.199 0.000 0.987 134 F HN 0.012 nan 8.300 nan 0.000 0.475 135 Y N 0.518 120.759 120.300 -0.097 0.000 2.314 135 Y HA -0.138 4.399 4.550 -0.021 0.000 0.293 135 Y C 2.640 178.663 175.900 0.205 0.000 1.129 135 Y CA 1.446 59.503 58.100 -0.073 0.000 1.201 135 Y CB -0.862 37.533 38.460 -0.109 0.000 0.999 135 Y HN 0.144 nan 8.280 nan 0.000 0.541 136 Q N 0.077 119.974 119.800 0.161 0.000 2.119 136 Q HA -0.158 4.169 4.340 -0.021 0.000 0.201 136 Q C 1.334 177.446 176.000 0.187 0.000 0.972 136 Q CA 1.421 57.320 55.803 0.160 0.000 0.847 136 Q CB -0.502 28.237 28.738 0.003 0.000 0.903 136 Q HN 0.664 nan 8.270 nan 0.000 0.433 137 N N -0.694 118.079 118.700 0.122 0.000 2.412 137 N HA -0.055 4.672 4.740 -0.021 0.000 0.184 137 N C 0.001 175.551 175.510 0.066 0.000 1.101 137 N CA -0.382 52.713 53.050 0.076 0.000 0.881 137 N CB 0.109 38.636 38.487 0.067 0.000 0.969 137 N HN 0.170 nan 8.380 nan 0.000 0.459 138 W N 2.776 124.006 121.300 -0.116 0.000 2.210 138 W HA 0.071 4.719 4.660 -0.021 0.000 0.330 138 W C -0.586 175.840 176.519 -0.156 0.000 1.334 138 W CA -0.170 57.064 57.345 -0.184 0.000 1.227 138 W CB 0.583 29.871 29.460 -0.285 0.000 1.178 138 W HN -0.070 nan 8.180 nan 0.000 0.560 139 Q N 8.478 127.753 119.800 -0.875 0.000 2.368 139 Q HA 0.294 4.622 4.340 -0.021 0.000 0.263 139 Q C -2.056 173.116 176.000 -1.380 0.000 1.009 139 Q CA -2.111 53.112 55.803 -0.966 0.000 0.818 139 Q CB 1.065 29.512 28.738 -0.485 0.000 1.239 139 Q HN 0.377 nan 8.270 nan 0.000 0.464 140 P HA 0.060 nan 4.420 nan 0.000 0.269 140 P C -0.135 176.740 177.300 -0.709 0.000 1.209 140 P CA 0.075 62.456 63.100 -1.198 0.000 0.776 140 P CB 1.007 32.121 31.700 -0.975 0.000 0.876 141 A N 2.708 125.084 122.820 -0.740 0.000 2.030 141 A HA 0.118 4.425 4.320 -0.021 0.000 0.215 141 A C 0.350 177.554 177.584 -0.632 0.000 1.164 141 A CA 0.618 52.160 52.037 -0.824 0.000 0.697 141 A CB -0.179 18.003 19.000 -1.362 0.000 0.827 141 A HN 0.578 nan 8.150 nan 0.000 0.457 142 W N -2.265 118.974 121.300 -0.101 0.000 2.975 142 W HA 0.700 5.348 4.660 -0.021 0.000 0.342 142 W C 0.077 176.530 176.519 -0.111 0.000 1.168 142 W CA -1.495 55.798 57.345 -0.087 0.000 1.141 142 W CB 0.794 30.221 29.460 -0.055 0.000 1.445 142 W HN 0.146 nan 8.180 nan 0.000 0.560 143 A N 3.519 126.436 122.820 0.161 0.000 2.425 143 A HA 0.474 4.782 4.320 -0.021 0.000 0.242 143 A C -1.949 175.646 177.584 0.018 0.000 1.077 143 A CA -0.860 51.203 52.037 0.042 0.000 0.781 143 A CB -0.773 18.249 19.000 0.036 0.000 1.020 143 A HN 0.213 nan 8.150 nan 0.000 0.494 144 P HA 0.196 nan 4.420 nan 0.000 0.269 144 P C 0.704 177.866 177.300 -0.230 0.000 1.209 144 P CA 1.411 64.331 63.100 -0.301 0.000 0.776 144 P CB 0.563 31.959 31.700 -0.506 0.000 0.876 145 G N 1.874 110.501 108.800 -0.287 0.000 2.198 145 G HA2 -0.264 3.683 3.960 -0.021 0.000 0.260 145 G HA3 -0.264 3.683 3.960 -0.021 0.000 0.260 145 G C 0.597 175.473 174.900 -0.040 0.000 1.025 145 G CA 0.746 45.830 45.100 -0.026 0.000 0.769 145 G HN 0.778 nan 8.290 nan 0.000 0.507 146 T N -4.701 109.778 114.554 -0.125 0.000 2.989 146 T HA 0.497 4.835 4.350 -0.021 0.000 0.250 146 T C 0.614 175.162 174.700 -0.254 0.000 0.981 146 T CA 1.117 63.151 62.100 -0.110 0.000 0.980 146 T CB 0.697 69.528 68.868 -0.061 0.000 1.133 146 T HN 0.626 nan 8.240 nan 0.000 0.489 147 Q N 0.523 120.121 119.800 -0.337 0.000 2.379 147 Q HA 0.556 4.884 4.340 -0.021 0.000 0.278 147 Q C -1.406 174.411 176.000 -0.304 0.000 1.068 147 Q CA -0.871 54.633 55.803 -0.498 0.000 0.816 147 Q CB 2.460 30.472 28.738 -1.211 0.000 1.387 147 Q HN 0.323 nan 8.270 nan 0.000 0.413 148 R N 2.969 123.331 120.500 -0.229 0.000 2.346 148 R HA 0.604 4.931 4.340 -0.021 0.000 0.311 148 R C -1.705 174.635 176.300 0.067 0.000 0.983 148 R CA -0.567 55.504 56.100 -0.048 0.000 0.880 148 R CB 0.732 31.025 30.300 -0.012 0.000 1.100 148 R HN 0.581 nan 8.270 nan 0.000 0.453 149 L N 5.833 127.178 121.223 0.202 0.000 2.471 149 L HA 0.255 4.583 4.340 -0.021 0.000 0.263 149 L C -1.406 175.537 176.870 0.120 0.000 0.985 149 L CA -0.664 54.310 54.840 0.224 0.000 0.868 149 L CB 1.011 43.304 42.059 0.390 0.000 1.203 149 L HN 0.642 nan 8.230 nan 0.000 0.429 150 Y N 4.670 124.862 120.300 -0.181 0.000 2.881 150 Y HA 0.331 4.868 4.550 -0.022 0.000 0.335 150 Y C 0.076 175.792 175.900 -0.306 0.000 1.263 150 Y CA 1.025 58.769 58.100 -0.594 0.000 1.572 150 Y CB 0.407 38.593 38.460 -0.458 0.000 1.237 150 Y HN 0.813 nan 8.280 nan 0.000 0.568 151 A N 5.609 127.967 122.820 -0.771 0.000 2.513 151 A HA 0.305 4.612 4.320 -0.021 0.000 0.296 151 A C -0.128 177.336 177.584 -0.199 0.000 1.052 151 A CA -0.920 50.947 52.037 -0.284 0.000 0.714 151 A CB 0.919 19.913 19.000 -0.009 0.000 1.279 151 A HN 0.782 nan 8.150 nan 0.000 0.397 152 N N 1.048 119.682 118.700 -0.110 0.000 2.244 152 N HA -0.132 4.595 4.740 -0.021 0.000 0.183 152 N C 1.941 177.515 175.510 0.106 0.000 1.016 152 N CA 1.874 54.940 53.050 0.026 0.000 0.866 152 N CB -0.078 38.483 38.487 0.122 0.000 0.980 152 N HN 0.820 nan 8.380 nan 0.000 0.430 153 S N -1.153 114.630 115.700 0.138 0.000 2.515 153 S HA 0.058 4.516 4.470 -0.021 0.000 0.231 153 S C 1.968 176.748 174.600 0.300 0.000 0.987 153 S CA 0.763 59.127 58.200 0.273 0.000 0.936 153 S CB 0.043 63.447 63.200 0.340 0.000 0.766 153 S HN 0.172 nan 8.310 nan 0.000 0.528 154 S N 1.248 117.062 115.700 0.190 0.000 2.357 154 S HA 0.261 4.718 4.470 -0.021 0.000 0.209 154 S C 1.603 176.289 174.600 0.143 0.000 1.023 154 S CA 0.425 58.725 58.200 0.167 0.000 0.933 154 S CB -0.526 62.790 63.200 0.192 0.000 0.897 154 S HN 0.562 nan 8.310 nan 0.000 0.529 155 I N 1.273 121.926 120.570 0.139 0.000 2.614 155 I HA 0.023 4.181 4.170 -0.021 0.000 0.258 155 I C 2.053 178.249 176.117 0.132 0.000 1.189 155 I CA 1.110 62.476 61.300 0.110 0.000 1.462 155 I CB -0.550 37.496 38.000 0.077 0.000 1.092 155 I HN 0.475 nan 8.210 nan 0.000 0.442 156 G N 1.040 109.889 108.800 0.082 0.000 2.418 156 G HA2 -0.287 3.660 3.960 -0.021 0.000 0.217 156 G HA3 -0.287 3.660 3.960 -0.021 0.000 0.217 156 G C 1.523 176.385 174.900 -0.064 0.000 1.158 156 G CA 0.826 45.912 45.100 -0.024 0.000 0.771 156 G HN 0.389 nan 8.290 nan 0.000 0.545 157 L N -0.210 121.026 121.223 0.022 0.000 2.093 157 L HA 0.161 4.488 4.340 -0.021 0.000 0.208 157 L C 2.412 179.227 176.870 -0.091 0.000 1.085 157 L CA 1.427 56.212 54.840 -0.092 0.000 0.755 157 L CB -0.729 41.212 42.059 -0.196 0.000 0.904 157 L HN 0.228 nan 8.230 nan 0.000 0.435 158 F N 0.441 120.324 119.950 -0.110 0.000 2.095 158 F HA -0.100 4.414 4.527 -0.022 0.000 0.298 158 F C 2.155 177.888 175.800 -0.112 0.000 1.104 158 F CA 1.844 59.784 58.000 -0.101 0.000 1.232 158 F CB -1.025 37.928 39.000 -0.078 0.000 0.987 158 F HN 0.116 nan 8.300 nan 0.000 0.475 159 G N -0.274 108.389 108.800 -0.229 0.000 2.421 159 G HA2 -0.226 3.722 3.960 -0.021 0.000 0.216 159 G HA3 -0.226 3.722 3.960 -0.021 0.000 0.216 159 G C 1.838 176.564 174.900 -0.290 0.000 1.171 159 G CA 0.973 45.912 45.100 -0.269 0.000 0.775 159 G HN 0.661 nan 8.290 nan 0.000 0.543 160 A N 0.493 123.095 122.820 -0.364 0.000 1.902 160 A HA 0.086 4.394 4.320 -0.021 0.000 0.217 160 A C 2.427 179.820 177.584 -0.317 0.000 1.181 160 A CA 1.339 53.183 52.037 -0.322 0.000 0.623 160 A CB -0.368 18.415 19.000 -0.363 0.000 0.818 160 A HN 0.362 nan 8.150 nan 0.000 0.443 161 L N -1.129 119.873 121.223 -0.370 0.000 2.179 161 L HA -0.069 4.258 4.340 -0.021 0.000 0.208 161 L C 2.976 179.561 176.870 -0.475 0.000 1.096 161 L CA 0.759 55.379 54.840 -0.368 0.000 0.779 161 L CB -0.539 41.352 42.059 -0.280 0.000 0.922 161 L HN 0.424 nan 8.230 nan 0.000 0.443 162 A N 0.331 122.803 122.820 -0.580 0.000 2.019 162 A HA -0.124 4.183 4.320 -0.021 0.000 0.219 162 A C 2.099 179.451 177.584 -0.388 0.000 1.164 162 A CA 1.739 53.405 52.037 -0.619 0.000 0.644 162 A CB -0.600 17.890 19.000 -0.850 0.000 0.805 162 A HN 0.344 nan 8.150 nan 0.000 0.449 163 V N -3.564 116.190 119.914 -0.267 0.000 3.649 163 V HA 0.117 4.224 4.120 -0.021 0.000 0.275 163 V C 1.587 177.589 176.094 -0.154 0.000 1.281 163 V CA 0.984 63.175 62.300 -0.183 0.000 1.143 163 V CB -0.459 31.293 31.823 -0.120 0.000 0.892 163 V HN 0.401 nan 8.190 nan 0.000 0.441 164 K N 1.249 121.545 120.400 -0.172 0.000 2.063 164 K HA -0.068 4.240 4.320 -0.021 0.000 0.208 164 K C -0.075 176.498 176.600 -0.046 0.000 1.048 164 K CA 2.057 58.284 56.287 -0.100 0.000 0.928 164 K CB -1.362 31.095 32.500 -0.072 0.000 0.713 164 K HN 0.471 nan 8.250 nan 0.000 0.442 165 P HA -0.175 nan 4.420 nan 0.000 0.216 165 P C 1.405 178.691 177.300 -0.023 0.000 1.150 165 P CA 1.539 64.645 63.100 0.011 0.000 0.837 165 P CB -0.006 31.712 31.700 0.031 0.000 0.786 166 S N -1.415 114.250 115.700 -0.058 0.000 2.447 166 S HA 0.022 4.479 4.470 -0.021 0.000 0.233 166 S C 1.894 176.460 174.600 -0.056 0.000 1.006 166 S CA 1.108 59.271 58.200 -0.063 0.000 0.957 166 S CB -1.541 61.604 63.200 -0.092 0.000 0.773 166 S HN 0.301 nan 8.310 nan 0.000 0.507 167 G N 0.565 109.332 108.800 -0.054 0.000 2.184 167 G HA2 -0.249 3.698 3.960 -0.021 0.000 0.264 167 G HA3 -0.249 3.698 3.960 -0.021 0.000 0.264 167 G C -0.003 174.862 174.900 -0.058 0.000 0.975 167 G CA 0.598 45.669 45.100 -0.048 0.000 0.642 167 G HN 0.588 nan 8.290 nan 0.000 0.536 168 L N 1.473 122.651 121.223 -0.075 0.000 2.421 168 L HA 0.594 4.921 4.340 -0.021 0.000 0.263 168 L C 1.471 178.291 176.870 -0.083 0.000 1.122 168 L CA -0.267 54.523 54.840 -0.084 0.000 0.804 168 L CB 1.365 43.356 42.059 -0.112 0.000 1.150 168 L HN 0.378 nan 8.230 nan 0.000 0.457 169 S N 0.286 115.941 115.700 -0.074 0.000 2.600 169 S HA 0.060 4.517 4.470 -0.021 0.000 0.265 169 S C 0.824 175.392 174.600 -0.053 0.000 1.325 169 S CA -0.394 57.777 58.200 -0.048 0.000 1.002 169 S CB 0.488 63.665 63.200 -0.039 0.000 0.921 169 S HN 0.545 nan 8.310 nan 0.000 0.554 170 F N 1.195 121.051 119.950 -0.155 0.000 2.095 170 F HA -0.097 4.417 4.527 -0.021 0.000 0.298 170 F C 2.496 178.182 175.800 -0.190 0.000 1.104 170 F CA 2.227 60.119 58.000 -0.180 0.000 1.232 170 F CB -0.434 38.457 39.000 -0.180 0.000 0.987 170 F HN 0.949 nan 8.300 nan 0.000 0.475 171 E N -0.473 119.687 120.200 -0.068 0.000 2.058 171 E HA -0.262 4.075 4.350 -0.021 0.000 0.194 171 E C 2.191 178.638 176.600 -0.255 0.000 0.997 171 E CA 1.395 57.697 56.400 -0.163 0.000 0.801 171 E CB -0.176 29.505 29.700 -0.033 0.000 0.746 171 E HN 0.431 nan 8.360 nan 0.000 0.450 172 Q N -0.105 119.585 119.800 -0.183 0.000 2.124 172 Q HA -0.136 4.192 4.340 -0.021 0.000 0.202 172 Q C 2.107 177.958 176.000 -0.249 0.000 0.977 172 Q CA 1.380 57.078 55.803 -0.174 0.000 0.850 172 Q CB -0.305 28.363 28.738 -0.116 0.000 0.901 172 Q HN 0.394 nan 8.270 nan 0.000 0.429 173 A N 0.533 123.166 122.820 -0.311 0.000 1.898 173 A HA -0.191 4.116 4.320 -0.021 0.000 0.216 173 A C 2.124 179.425 177.584 -0.472 0.000 1.181 173 A CA 1.714 53.542 52.037 -0.347 0.000 0.620 173 A CB -0.445 18.341 19.000 -0.356 0.000 0.819 173 A HN 0.327 nan 8.150 nan 0.000 0.442 174 M N -0.026 119.151 119.600 -0.705 0.000 2.086 174 M HA -0.194 4.273 4.480 -0.021 0.000 0.261 174 M C 2.139 177.860 176.300 -0.964 0.000 1.067 174 M CA 1.984 56.725 55.300 -0.932 0.000 1.116 174 M CB -0.641 31.241 32.600 -1.196 0.000 1.348 174 M HN 0.533 nan 8.290 nan 0.000 0.407 175 Q N -1.401 117.984 119.800 -0.691 0.000 2.020 175 Q HA -0.160 4.168 4.340 -0.021 0.000 0.202 175 Q C 1.950 177.820 176.000 -0.218 0.000 0.982 175 Q CA 2.242 57.830 55.803 -0.358 0.000 0.838 175 Q CB -0.505 28.147 28.738 -0.143 0.000 0.899 175 Q HN 0.522 nan 8.270 nan 0.000 0.423 176 T N 0.499 114.928 114.554 -0.209 0.000 2.821 176 T HA -0.064 4.273 4.350 -0.021 0.000 0.267 176 T C 1.629 176.255 174.700 -0.124 0.000 1.046 176 T CA 1.082 63.100 62.100 -0.137 0.000 1.139 176 T CB -0.016 68.778 68.868 -0.124 0.000 0.871 176 T HN 0.210 nan 8.240 nan 0.000 0.454 177 R N -0.334 120.063 120.500 -0.172 0.000 2.282 177 R HA 0.272 4.600 4.340 -0.021 0.000 0.195 177 R C 1.599 177.851 176.300 -0.079 0.000 0.909 177 R CA 0.260 56.288 56.100 -0.120 0.000 1.039 177 R CB 0.425 30.642 30.300 -0.139 0.000 1.015 177 R HN 0.227 nan 8.270 nan 0.000 0.513 178 V N -0.866 118.971 119.914 -0.130 0.000 3.054 178 V HA 0.026 4.133 4.120 -0.021 0.000 0.227 178 V C 1.440 177.623 176.094 0.147 0.000 1.252 178 V CA 0.481 62.787 62.300 0.010 0.000 1.279 178 V CB -0.299 31.502 31.823 -0.036 0.000 1.118 178 V HN -0.022 nan 8.190 nan 0.000 0.504 179 F N 1.498 121.381 119.950 -0.111 0.000 2.075 179 F HA -0.149 4.365 4.527 -0.022 0.000 0.297 179 F C 2.617 178.337 175.800 -0.134 0.000 1.113 179 F CA 1.535 59.433 58.000 -0.171 0.000 1.218 179 F CB -1.236 37.581 39.000 -0.305 0.000 0.984 179 F HN 0.196 nan 8.300 nan 0.000 0.472 180 Q N -0.240 119.609 119.800 0.081 0.000 2.020 180 Q HA -0.159 4.168 4.340 -0.021 0.000 0.202 180 Q C -0.295 175.714 176.000 0.016 0.000 0.982 180 Q CA 1.875 57.684 55.803 0.009 0.000 0.838 180 Q CB -1.472 27.255 28.738 -0.019 0.000 0.899 180 Q HN 0.257 nan 8.270 nan 0.000 0.423 181 P HA -0.157 nan 4.420 nan 0.000 0.218 181 P C 0.661 177.991 177.300 0.050 0.000 1.148 181 P CA 1.217 64.335 63.100 0.030 0.000 0.822 181 P CB 0.049 31.769 31.700 0.033 0.000 0.784 182 L N -1.550 119.726 121.223 0.089 0.000 2.591 182 L HA 0.136 4.463 4.340 -0.021 0.000 0.228 182 L C 0.430 177.340 176.870 0.067 0.000 1.133 182 L CA 0.173 55.079 54.840 0.110 0.000 0.880 182 L CB -0.637 41.557 42.059 0.224 0.000 1.033 182 L HN -0.038 nan 8.230 nan 0.000 0.450 183 K N 0.726 121.141 120.400 0.025 0.000 3.117 183 K HA -0.165 4.142 4.320 -0.021 0.000 0.269 183 K C -0.275 176.294 176.600 -0.053 0.000 1.098 183 K CA 0.361 56.639 56.287 -0.016 0.000 0.785 183 K CB -1.718 30.781 32.500 -0.002 0.000 1.242 183 K HN 0.309 nan 8.250 nan 0.000 0.491 184 L N 1.262 122.428 121.223 -0.095 0.000 2.422 184 L HA 0.147 4.474 4.340 -0.021 0.000 0.256 184 L C 0.977 177.583 176.870 -0.441 0.000 1.202 184 L CA -0.476 54.223 54.840 -0.236 0.000 1.119 184 L CB 0.133 42.017 42.059 -0.292 0.000 1.383 184 L HN 0.174 nan 8.230 nan 0.000 0.411 185 N N 0.243 118.718 118.700 -0.376 0.000 2.398 185 N HA -0.012 4.715 4.740 -0.021 0.000 0.188 185 N C 0.585 175.463 175.510 -1.054 0.000 1.122 185 N CA 0.588 53.283 53.050 -0.592 0.000 0.866 185 N CB 0.313 38.567 38.487 -0.388 0.000 0.970 185 N HN 0.537 nan 8.380 nan 0.000 0.462 186 H N -0.540 118.166 119.070 -0.607 0.000 2.651 186 H HA 0.260 4.803 4.556 -0.022 0.000 0.241 186 H C -0.351 174.426 175.328 -0.918 0.000 1.225 186 H CA -0.074 55.642 56.048 -0.554 0.000 0.942 186 H CB 0.472 30.153 29.762 -0.135 0.000 1.996 186 H HN -0.130 nan 8.280 nan 0.000 0.600 187 T N 0.932 114.588 114.554 -1.497 0.000 2.824 187 T HA 0.373 4.710 4.350 -0.021 0.000 0.282 187 T C -0.750 172.952 174.700 -1.664 0.000 0.993 187 T CA -0.513 60.733 62.100 -1.424 0.000 0.967 187 T CB 1.393 69.353 68.868 -1.513 0.000 0.960 187 T HN 0.251 nan 8.240 nan 0.000 0.441 188 W N 1.632 122.602 121.300 -0.550 0.000 3.107 188 W HA 0.581 5.229 4.660 -0.020 0.000 0.331 188 W C 0.469 176.874 176.519 -0.190 0.000 1.204 188 W CA -0.850 56.325 57.345 -0.283 0.000 1.184 188 W CB 1.044 30.334 29.460 -0.283 0.000 1.421 188 W HN 0.464 nan 8.180 nan 0.000 0.544 189 I N 1.153 121.832 120.570 0.182 0.000 2.731 189 I HA 0.037 4.194 4.170 -0.021 0.000 0.260 189 I C -0.099 176.024 176.117 0.010 0.000 1.138 189 I CA 0.613 61.954 61.300 0.068 0.000 1.461 189 I CB 0.027 38.075 38.000 0.081 0.000 1.128 189 I HN 0.366 nan 8.210 nan 0.000 0.438 190 N N -0.092 118.625 118.700 0.027 0.000 2.399 190 N HA 0.308 5.035 4.740 -0.021 0.000 0.280 190 N C -0.928 174.473 175.510 -0.181 0.000 1.008 190 N CA -0.371 52.635 53.050 -0.073 0.000 0.894 190 N CB 2.536 40.987 38.487 -0.060 0.000 1.273 190 N HN -0.237 nan 8.380 nan 0.000 0.486 191 V N 3.621 123.338 119.914 -0.328 0.000 2.479 191 V HA 0.187 4.295 4.120 -0.021 0.000 0.281 191 V C -1.777 173.989 176.094 -0.546 0.000 1.031 191 V CA -0.993 60.952 62.300 -0.590 0.000 1.038 191 V CB 0.130 31.544 31.823 -0.683 0.000 0.981 191 V HN 0.603 nan 8.190 nan 0.000 0.478 192 P HA 0.267 nan 4.420 nan 0.000 0.274 192 P C -2.136 174.936 177.300 -0.379 0.000 1.231 192 P CA -1.675 61.101 63.100 -0.541 0.000 0.790 192 P CB 0.201 31.484 31.700 -0.694 0.000 0.951 193 P HA -0.218 nan 4.420 nan 0.000 0.216 193 P C 1.195 178.410 177.300 -0.142 0.000 1.150 193 P CA 1.899 64.911 63.100 -0.148 0.000 0.843 193 P CB -0.351 31.289 31.700 -0.100 0.000 0.787 194 A N -0.221 122.497 122.820 -0.171 0.000 2.070 194 A HA -0.172 4.136 4.320 -0.021 0.000 0.220 194 A C 1.771 179.282 177.584 -0.121 0.000 1.159 194 A CA 1.459 53.422 52.037 -0.124 0.000 0.656 194 A CB -0.660 18.270 19.000 -0.116 0.000 0.800 194 A HN 0.136 nan 8.150 nan 0.000 0.453 195 E N -0.490 119.581 120.200 -0.214 0.000 2.498 195 E HA 0.032 4.370 4.350 -0.021 0.000 0.203 195 E C 1.096 177.625 176.600 -0.119 0.000 1.013 195 E CA 0.062 56.359 56.400 -0.172 0.000 0.927 195 E CB -0.097 29.393 29.700 -0.350 0.000 1.012 195 E HN 0.741 nan 8.360 nan 0.000 0.482 196 E N 1.782 121.922 120.200 -0.100 0.000 2.209 196 E HA -0.184 4.154 4.350 -0.021 0.000 0.196 196 E C 1.870 178.491 176.600 0.035 0.000 0.993 196 E CA 0.935 57.329 56.400 -0.011 0.000 0.819 196 E CB 0.042 29.741 29.700 -0.002 0.000 0.745 196 E HN 0.093 nan 8.360 nan 0.000 0.477 197 K N 0.867 121.280 120.400 0.022 0.000 2.280 197 K HA -0.160 4.147 4.320 -0.021 0.000 0.202 197 K C 0.688 177.318 176.600 0.050 0.000 1.047 197 K CA 1.433 57.746 56.287 0.043 0.000 0.942 197 K CB -0.349 32.169 32.500 0.031 0.000 0.739 197 K HN 0.147 nan 8.250 nan 0.000 0.457 198 N N -0.570 118.156 118.700 0.043 0.000 2.236 198 N HA 0.020 4.747 4.740 -0.021 0.000 0.196 198 N C -0.704 174.850 175.510 0.073 0.000 1.114 198 N CA -0.339 52.737 53.050 0.045 0.000 0.859 198 N CB 0.240 38.747 38.487 0.033 0.000 0.982 198 N HN 0.208 nan 8.380 nan 0.000 0.493 199 Y N 2.226 122.461 120.300 -0.110 0.000 2.539 199 Y HA 0.325 4.865 4.550 -0.017 0.000 0.352 199 Y C 0.341 176.155 175.900 -0.143 0.000 1.004 199 Y CA -1.360 56.638 58.100 -0.172 0.000 1.278 199 Y CB 0.238 38.534 38.460 -0.274 0.000 1.136 199 Y HN -0.008 nan 8.280 nan 0.000 0.528 200 A N 6.150 129.034 122.820 0.107 0.000 2.466 200 A HA 0.025 4.333 4.320 -0.021 0.000 0.238 200 A C -1.079 176.511 177.584 0.010 0.000 1.074 200 A CA -0.218 51.842 52.037 0.038 0.000 0.774 200 A CB 0.300 19.269 19.000 -0.053 0.000 1.015 200 A HN 0.933 nan 8.150 nan 0.000 0.498 201 W N 0.282 121.589 121.300 0.013 0.000 2.313 201 W HA 0.497 5.154 4.660 -0.005 0.000 0.328 201 W C 0.853 177.055 176.519 -0.528 0.000 1.197 201 W CA 0.532 57.678 57.345 -0.332 0.000 1.235 201 W CB 1.255 30.382 29.460 -0.556 0.000 1.158 201 W HN 0.929 nan 8.180 nan 0.000 0.578 202 G N 1.106 109.658 108.800 -0.413 0.000 2.477 202 G HA2 0.522 4.470 3.960 -0.021 0.000 0.304 202 G HA3 0.522 4.470 3.960 -0.021 0.000 0.304 202 G C -2.178 172.288 174.900 -0.723 0.000 1.175 202 G CA -0.477 44.096 45.100 -0.878 0.000 0.907 202 G HN 0.419 nan 8.290 nan 0.000 0.509 203 Y N -0.449 119.761 120.300 -0.150 0.000 2.338 203 Y HA 0.542 5.077 4.550 -0.024 0.000 0.333 203 Y C 0.405 176.296 175.900 -0.015 0.000 0.968 203 Y CA -0.793 57.277 58.100 -0.050 0.000 1.123 203 Y CB 2.367 40.805 38.460 -0.038 0.000 1.165 203 Y HN 0.495 nan 8.280 nan 0.000 0.452 204 R N 2.888 123.443 120.500 0.091 0.000 2.483 204 R HA 0.309 4.637 4.340 -0.021 0.000 0.303 204 R C -0.691 175.652 176.300 0.071 0.000 0.987 204 R CA -0.340 55.807 56.100 0.078 0.000 0.881 204 R CB 0.618 30.950 30.300 0.053 0.000 1.177 204 R HN 0.912 nan 8.270 nan 0.000 0.451 205 E N 2.790 123.033 120.200 0.071 0.000 2.360 205 E HA -0.267 4.071 4.350 -0.021 0.000 0.238 205 E C 0.543 177.174 176.600 0.053 0.000 1.186 205 E CA 0.704 57.134 56.400 0.050 0.000 0.719 205 E CB -1.192 28.529 29.700 0.034 0.000 1.236 205 E HN 1.193 nan 8.360 nan 0.000 0.386 206 G N -0.121 108.731 108.800 0.087 0.000 2.212 206 G HA2 -0.382 3.566 3.960 -0.021 0.000 0.266 206 G HA3 -0.382 3.566 3.960 -0.021 0.000 0.266 206 G C 0.216 175.203 174.900 0.145 0.000 0.978 206 G CA 0.894 46.051 45.100 0.095 0.000 0.632 206 G HN 0.281 nan 8.290 nan 0.000 0.537 207 K N 0.852 121.311 120.400 0.098 0.000 2.156 207 K HA 0.671 4.978 4.320 -0.021 0.000 0.271 207 K C 0.450 176.999 176.600 -0.085 0.000 0.995 207 K CA 0.012 56.308 56.287 0.015 0.000 0.890 207 K CB 1.740 34.223 32.500 -0.027 0.000 1.073 207 K HN 0.450 nan 8.250 nan 0.000 0.454 208 A N 2.547 125.209 122.820 -0.263 0.000 2.454 208 A HA 0.390 4.697 4.320 -0.021 0.000 0.260 208 A C -0.020 177.368 177.584 -0.326 0.000 1.106 208 A CA -0.404 51.264 52.037 -0.616 0.000 0.780 208 A CB -0.129 18.332 19.000 -0.898 0.000 1.044 208 A HN 0.550 nan 8.150 nan 0.000 0.498 209 V N 0.916 120.762 119.914 -0.114 0.000 3.049 209 V HA 0.700 4.807 4.120 -0.021 0.000 0.309 209 V C -0.750 175.462 176.094 0.197 0.000 1.148 209 V CA -0.842 61.513 62.300 0.091 0.000 0.990 209 V CB 1.268 33.125 31.823 0.058 0.000 1.039 209 V HN 0.971 nan 8.190 nan 0.000 0.430 210 H N 0.380 119.590 119.070 0.233 0.000 2.731 210 H HA 0.695 5.241 4.556 -0.018 0.000 0.368 210 H C -0.542 174.885 175.328 0.164 0.000 1.168 210 H CA -0.959 55.163 56.048 0.123 0.000 1.181 210 H CB 2.305 32.000 29.762 -0.111 0.000 1.743 210 H HN 0.800 nan 8.280 nan 0.000 0.547 211 V N 2.234 122.340 119.914 0.319 0.000 2.673 211 V HA -0.004 4.104 4.120 -0.021 0.000 0.303 211 V C -0.181 176.034 176.094 0.202 0.000 1.046 211 V CA 0.405 62.850 62.300 0.241 0.000 1.126 211 V CB 0.766 32.735 31.823 0.244 0.000 0.934 211 V HN 0.739 nan 8.190 nan 0.000 0.487 212 S N 7.008 122.813 115.700 0.175 0.000 2.610 212 S HA 0.518 4.975 4.470 -0.021 0.000 0.273 212 S C -2.329 172.359 174.600 0.146 0.000 1.274 212 S CA -0.705 57.580 58.200 0.141 0.000 1.023 212 S CB 1.198 64.463 63.200 0.109 0.000 0.962 212 S HN 0.825 nan 8.310 nan 0.000 0.523 213 P HA 0.464 nan 4.420 nan 0.000 0.269 213 P C -0.249 177.100 177.300 0.082 0.000 1.209 213 P CA -0.075 63.068 63.100 0.072 0.000 0.776 213 P CB 0.471 32.195 31.700 0.041 0.000 0.876 214 G N 0.197 109.037 108.800 0.066 0.000 2.673 214 G HA2 0.557 4.504 3.960 -0.021 0.000 0.292 214 G HA3 0.557 4.504 3.960 -0.021 0.000 0.292 214 G C -1.429 173.473 174.900 0.003 0.000 1.450 214 G CA -0.533 44.611 45.100 0.073 0.000 0.837 214 G HN 0.538 nan 8.290 nan 0.000 0.505 215 A N 0.341 123.153 122.820 -0.014 0.000 2.511 215 A HA 0.556 4.863 4.320 -0.021 0.000 0.242 215 A C 1.394 178.934 177.584 -0.074 0.000 1.069 215 A CA 0.428 52.436 52.037 -0.048 0.000 0.763 215 A CB -0.332 18.637 19.000 -0.052 0.000 1.001 215 A HN 1.758 nan 8.150 nan 0.000 0.498 216 L N 0.362 121.508 121.223 -0.128 0.000 4.001 216 L HA -0.319 4.008 4.340 -0.021 0.000 0.413 216 L C 1.124 177.779 176.870 -0.357 0.000 1.185 216 L CA 0.662 55.377 54.840 -0.209 0.000 0.963 216 L CB -1.751 40.248 42.059 -0.100 0.000 1.976 216 L HN 1.009 nan 8.230 nan 0.000 0.939 217 D N 0.101 120.243 120.400 -0.429 0.000 2.117 217 D HA -0.125 4.502 4.640 -0.021 0.000 0.198 217 D C 1.972 177.844 176.300 -0.713 0.000 0.982 217 D CA 1.376 54.834 54.000 -0.903 0.000 0.828 217 D CB -0.100 40.342 40.800 -0.597 0.000 0.967 217 D HN 0.437 nan 8.370 nan 0.000 0.464 218 A N 0.779 123.355 122.820 -0.406 0.000 1.908 218 A HA -0.218 4.089 4.320 -0.021 0.000 0.218 218 A C 2.107 179.512 177.584 -0.298 0.000 1.181 218 A CA 1.914 53.806 52.037 -0.242 0.000 0.627 218 A CB -0.677 18.273 19.000 -0.084 0.000 0.818 218 A HN 0.214 nan 8.150 nan 0.000 0.445 219 E N -0.479 119.346 120.200 -0.625 0.000 2.152 219 E HA 0.128 4.465 4.350 -0.021 0.000 0.192 219 E C 1.942 178.392 176.600 -0.250 0.000 0.983 219 E CA 1.206 57.171 56.400 -0.725 0.000 0.818 219 E CB -0.199 28.985 29.700 -0.860 0.000 0.758 219 E HN 0.599 nan 8.360 nan 0.000 0.467 220 A N -0.474 122.206 122.820 -0.234 0.000 2.108 220 A HA 0.111 4.418 4.320 -0.021 0.000 0.206 220 A C 0.736 178.411 177.584 0.152 0.000 1.212 220 A CA 0.466 52.499 52.037 -0.007 0.000 0.843 220 A CB 0.040 19.101 19.000 0.102 0.000 0.902 220 A HN 0.404 nan 8.150 nan 0.000 0.477 221 Y N -4.381 115.941 120.300 0.037 0.000 2.998 221 Y HA 0.462 4.999 4.550 -0.022 0.000 0.264 221 Y C 0.857 176.781 175.900 0.040 0.000 1.092 221 Y CA -0.417 57.720 58.100 0.062 0.000 1.247 221 Y CB -0.406 38.096 38.460 0.070 0.000 1.283 221 Y HN -0.011 nan 8.280 nan 0.000 0.605 222 G N 0.766 109.512 108.800 -0.090 0.000 3.189 222 G HA2 0.358 4.306 3.960 -0.021 0.000 0.225 222 G HA3 0.358 4.306 3.960 -0.021 0.000 0.225 222 G C -0.205 174.672 174.900 -0.040 0.000 1.159 222 G CA 0.069 45.124 45.100 -0.074 0.000 0.763 222 G HN 0.121 nan 8.290 nan 0.000 0.549 223 V N 0.486 120.379 119.914 -0.035 0.000 2.607 223 V HA 0.433 4.540 4.120 -0.021 0.000 0.289 223 V C -0.246 175.758 176.094 -0.150 0.000 1.053 223 V CA -0.406 61.817 62.300 -0.128 0.000 0.996 223 V CB 1.511 33.170 31.823 -0.274 0.000 0.995 223 V HN 0.135 nan 8.190 nan 0.000 0.476 224 K N 2.273 122.549 120.400 -0.206 0.000 2.316 224 K HA 0.799 5.107 4.320 -0.021 0.000 0.251 224 K C -0.577 175.896 176.600 -0.211 0.000 0.934 224 K CA -0.199 55.962 56.287 -0.210 0.000 0.802 224 K CB 2.051 34.345 32.500 -0.343 0.000 1.171 224 K HN 0.714 nan 8.250 nan 0.000 0.426 225 S N 0.032 115.666 115.700 -0.109 0.000 2.643 225 S HA 0.611 5.068 4.470 -0.021 0.000 0.270 225 S C -1.213 173.431 174.600 0.074 0.000 1.166 225 S CA -0.697 57.433 58.200 -0.117 0.000 0.815 225 S CB 0.954 64.042 63.200 -0.186 0.000 1.139 225 S HN 0.681 nan 8.310 nan 0.000 0.472 226 T N 0.041 114.626 114.554 0.052 0.000 2.912 226 T HA 0.535 4.872 4.350 -0.021 0.000 0.280 226 T C 1.191 175.962 174.700 0.118 0.000 0.989 226 T CA -0.521 61.655 62.100 0.127 0.000 0.995 226 T CB 0.814 69.697 68.868 0.026 0.000 1.077 226 T HN 0.441 nan 8.240 nan 0.000 0.531 227 I N 0.623 121.269 120.570 0.127 0.000 2.493 227 I HA -0.007 4.150 4.170 -0.021 0.000 0.254 227 I C 2.275 178.452 176.117 0.099 0.000 1.160 227 I CA 1.348 62.725 61.300 0.129 0.000 1.445 227 I CB -0.588 37.505 38.000 0.155 0.000 1.086 227 I HN 0.807 nan 8.210 nan 0.000 0.433 228 E N -0.067 120.070 120.200 -0.105 0.000 2.072 228 E HA -0.201 4.136 4.350 -0.021 0.000 0.190 228 E C 1.596 178.238 176.600 0.070 0.000 0.982 228 E CA 1.343 57.674 56.400 -0.114 0.000 0.803 228 E CB -0.149 29.377 29.700 -0.290 0.000 0.755 228 E HN 0.457 nan 8.360 nan 0.000 0.453 229 D N 0.160 120.579 120.400 0.031 0.000 2.178 229 D HA -0.096 4.532 4.640 -0.021 0.000 0.202 229 D C 1.801 178.185 176.300 0.141 0.000 0.974 229 D CA 0.853 54.876 54.000 0.039 0.000 0.841 229 D CB 0.031 40.780 40.800 -0.086 0.000 0.953 229 D HN 0.064 nan 8.370 nan 0.000 0.478 230 M N 0.176 119.878 119.600 0.170 0.000 2.254 230 M HA 0.038 4.505 4.480 -0.021 0.000 0.265 230 M C 2.159 178.632 176.300 0.288 0.000 1.066 230 M CA 0.566 56.033 55.300 0.278 0.000 1.123 230 M CB -0.939 31.810 32.600 0.248 0.000 1.388 230 M HN -0.028 nan 8.290 nan 0.000 0.425 231 A N -0.137 122.832 122.820 0.248 0.000 1.930 231 A HA -0.170 4.137 4.320 -0.021 0.000 0.217 231 A C 2.367 180.028 177.584 0.128 0.000 1.175 231 A CA 1.669 53.821 52.037 0.191 0.000 0.627 231 A CB -0.642 18.516 19.000 0.264 0.000 0.815 231 A HN 0.456 nan 8.150 nan 0.000 0.443 232 R N -1.316 119.280 120.500 0.161 0.000 2.092 232 R HA -0.153 4.175 4.340 -0.021 0.000 0.231 232 R C 2.115 178.519 176.300 0.173 0.000 1.119 232 R CA 1.434 57.608 56.100 0.123 0.000 0.970 232 R CB -0.378 29.994 30.300 0.121 0.000 0.864 232 R HN 0.823 nan 8.270 nan 0.000 0.440 233 W N 0.422 121.738 121.300 0.027 0.000 2.358 233 W HA -0.202 4.445 4.660 -0.020 0.000 0.303 233 W C 1.373 177.832 176.519 -0.100 0.000 1.208 233 W CA 1.192 58.547 57.345 0.016 0.000 1.274 233 W CB -0.015 29.505 29.460 0.100 0.000 1.138 233 W HN -0.023 nan 8.180 nan 0.000 0.515 234 V N 1.387 121.257 119.914 -0.074 0.000 2.295 234 V HA -0.343 3.764 4.120 -0.021 0.000 0.246 234 V C 2.384 178.161 176.094 -0.529 0.000 1.049 234 V CA 2.290 64.332 62.300 -0.431 0.000 1.024 234 V CB -1.056 30.634 31.823 -0.222 0.000 0.648 234 V HN 0.243 nan 8.190 nan 0.000 0.447 235 Q N -0.212 119.421 119.800 -0.278 0.000 2.135 235 Q HA -0.187 4.141 4.340 -0.021 0.000 0.204 235 Q C 2.471 178.293 176.000 -0.298 0.000 0.981 235 Q CA 1.948 57.596 55.803 -0.258 0.000 0.856 235 Q CB -0.293 28.362 28.738 -0.138 0.000 0.902 235 Q HN 0.597 nan 8.270 nan 0.000 0.425 236 S N 0.879 116.418 115.700 -0.268 0.000 2.383 236 S HA -0.082 4.376 4.470 -0.021 0.000 0.227 236 S C 1.541 175.891 174.600 -0.417 0.000 1.026 236 S CA 0.915 58.964 58.200 -0.252 0.000 0.981 236 S CB -0.161 62.970 63.200 -0.116 0.000 0.818 236 S HN 0.383 nan 8.310 nan 0.000 0.472 237 N N 1.035 119.313 118.700 -0.703 0.000 2.409 237 N HA 0.125 4.853 4.740 -0.021 0.000 0.179 237 N C 1.538 176.568 175.510 -0.799 0.000 1.032 237 N CA 0.493 53.039 53.050 -0.840 0.000 0.898 237 N CB -0.101 37.639 38.487 -1.246 0.000 0.971 237 N HN 0.336 nan 8.380 nan 0.000 0.441 238 L N 0.508 121.250 121.223 -0.802 0.000 2.109 238 L HA -0.012 4.315 4.340 -0.021 0.000 0.207 238 L C 0.587 177.281 176.870 -0.293 0.000 1.086 238 L CA 1.096 55.625 54.840 -0.519 0.000 0.760 238 L CB 0.133 41.927 42.059 -0.443 0.000 0.910 238 L HN -0.083 nan 8.230 nan 0.000 0.437 239 K N -0.325 119.913 120.400 -0.270 0.000 2.954 239 K HA 0.200 4.507 4.320 -0.021 0.000 0.171 239 K C -1.904 174.604 176.600 -0.152 0.000 1.079 239 K CA -1.151 55.029 56.287 -0.177 0.000 0.908 239 K CB 1.239 33.651 32.500 -0.148 0.000 1.142 239 K HN -0.104 nan 8.250 nan 0.000 0.613 240 P HA -0.157 nan 4.420 nan 0.000 0.221 240 P C 1.040 178.296 177.300 -0.074 0.000 1.145 240 P CA 0.919 63.952 63.100 -0.113 0.000 0.795 240 P CB 0.285 31.922 31.700 -0.105 0.000 0.775 241 L N -0.403 120.777 121.223 -0.072 0.000 2.376 241 L HA -0.067 4.260 4.340 -0.021 0.000 0.219 241 L C 1.546 178.387 176.870 -0.048 0.000 1.133 241 L CA 1.082 55.891 54.840 -0.053 0.000 0.816 241 L CB -0.788 41.241 42.059 -0.051 0.000 0.933 241 L HN -0.083 nan 8.230 nan 0.000 0.449 242 D N 0.152 120.518 120.400 -0.057 0.000 2.355 242 D HA 0.107 4.734 4.640 -0.021 0.000 0.218 242 D C 0.807 177.085 176.300 -0.037 0.000 1.004 242 D CA 0.523 54.494 54.000 -0.048 0.000 0.880 242 D CB 0.168 40.932 40.800 -0.058 0.000 0.911 242 D HN 0.231 nan 8.370 nan 0.000 0.528 243 I N 1.739 122.287 120.570 -0.036 0.000 2.471 243 I HA -0.006 4.151 4.170 -0.021 0.000 0.286 243 I C 1.403 177.512 176.117 -0.013 0.000 1.079 243 I CA -0.347 60.941 61.300 -0.019 0.000 1.398 243 I CB 0.858 38.849 38.000 -0.014 0.000 1.403 243 I HN -0.184 nan 8.210 nan 0.000 0.530 244 N N 4.101 122.796 118.700 -0.008 0.000 2.171 244 N HA -0.093 4.634 4.740 -0.021 0.000 0.184 244 N C 0.173 175.680 175.510 -0.005 0.000 1.021 244 N CA 0.932 53.978 53.050 -0.008 0.000 0.854 244 N CB -0.035 38.448 38.487 -0.007 0.000 0.994 244 N HN 0.552 nan 8.380 nan 0.000 0.426 245 E N 1.629 121.830 120.200 0.000 0.000 2.292 245 E HA 0.043 4.380 4.350 -0.021 0.000 0.265 245 E C 0.858 177.459 176.600 0.002 0.000 1.093 245 E CA 0.118 56.519 56.400 0.002 0.000 0.922 245 E CB 0.607 30.311 29.700 0.006 0.000 1.001 245 E HN 0.173 nan 8.360 nan 0.000 0.444 246 K N 1.343 121.743 120.400 -0.001 0.000 2.020 246 K HA -0.213 4.095 4.320 -0.021 0.000 0.212 246 K C 1.955 178.558 176.600 0.005 0.000 1.050 246 K CA 2.047 58.334 56.287 -0.000 0.000 0.929 246 K CB -0.332 32.167 32.500 -0.002 0.000 0.714 246 K HN 0.611 nan 8.250 nan 0.000 0.443 247 T N 0.082 114.640 114.554 0.006 0.000 2.915 247 T HA -0.088 4.249 4.350 -0.021 0.000 0.269 247 T C 1.830 176.543 174.700 0.022 0.000 1.071 247 T CA 0.778 62.885 62.100 0.012 0.000 1.132 247 T CB -0.147 68.725 68.868 0.006 0.000 0.878 247 T HN 0.048 nan 8.240 nan 0.000 0.479 248 L N 1.112 122.349 121.223 0.023 0.000 2.109 248 L HA 0.142 4.470 4.340 -0.021 0.000 0.207 248 L C 2.775 179.668 176.870 0.037 0.000 1.086 248 L CA 1.695 56.561 54.840 0.042 0.000 0.760 248 L CB -0.975 41.113 42.059 0.049 0.000 0.910 248 L HN 0.385 nan 8.230 nan 0.000 0.437 249 Q N -0.905 118.905 119.800 0.017 0.000 2.096 249 Q HA -0.274 4.053 4.340 -0.021 0.000 0.204 249 Q C 2.147 178.151 176.000 0.007 0.000 0.982 249 Q CA 2.137 57.940 55.803 0.001 0.000 0.850 249 Q CB -0.153 28.580 28.738 -0.008 0.000 0.901 249 Q HN 0.663 nan 8.270 nan 0.000 0.422 250 Q N -0.649 119.161 119.800 0.016 0.000 2.119 250 Q HA -0.098 4.229 4.340 -0.021 0.000 0.201 250 Q C 2.076 178.105 176.000 0.048 0.000 0.972 250 Q CA 1.125 56.943 55.803 0.025 0.000 0.847 250 Q CB -0.211 28.543 28.738 0.026 0.000 0.903 250 Q HN 0.588 nan 8.270 nan 0.000 0.433 251 G N 1.106 109.943 108.800 0.061 0.000 2.418 251 G HA2 -0.236 3.711 3.960 -0.021 0.000 0.217 251 G HA3 -0.236 3.711 3.960 -0.021 0.000 0.217 251 G C 1.409 176.378 174.900 0.114 0.000 1.158 251 G CA 0.629 45.786 45.100 0.095 0.000 0.771 251 G HN 0.226 nan 8.290 nan 0.000 0.545 252 I N 0.168 120.786 120.570 0.080 0.000 2.179 252 I HA -0.237 3.921 4.170 -0.021 0.000 0.242 252 I C 3.025 179.174 176.117 0.054 0.000 1.088 252 I CA 1.299 62.633 61.300 0.058 0.000 1.357 252 I CB -0.313 37.665 38.000 -0.036 0.000 1.051 252 I HN 0.239 nan 8.210 nan 0.000 0.409 253 Q N 0.482 120.298 119.800 0.028 0.000 2.084 253 Q HA -0.172 4.155 4.340 -0.021 0.000 0.202 253 Q C 2.377 178.413 176.000 0.059 0.000 0.978 253 Q CA 1.371 57.184 55.803 0.016 0.000 0.844 253 Q CB -0.113 28.623 28.738 -0.002 0.000 0.898 253 Q HN 0.527 nan 8.270 nan 0.000 0.426 254 L N -0.125 121.158 121.223 0.100 0.000 2.131 254 L HA -0.142 4.186 4.340 -0.021 0.000 0.210 254 L C 2.345 179.372 176.870 0.260 0.000 1.092 254 L CA 0.804 55.743 54.840 0.164 0.000 0.759 254 L CB -0.495 41.668 42.059 0.174 0.000 0.903 254 L HN 0.209 nan 8.230 nan 0.000 0.435 255 A N -0.841 122.131 122.820 0.253 0.000 2.119 255 A HA -0.150 4.157 4.320 -0.021 0.000 0.217 255 A C 2.026 179.843 177.584 0.387 0.000 1.153 255 A CA 0.986 53.231 52.037 0.346 0.000 0.692 255 A CB -0.209 19.025 19.000 0.390 0.000 0.799 255 A HN 0.482 nan 8.150 nan 0.000 0.458 256 Q N -0.023 119.917 119.800 0.233 0.000 2.280 256 Q HA 0.188 4.516 4.340 -0.021 0.000 0.201 256 Q C -0.111 175.911 176.000 0.036 0.000 0.890 256 Q CA -0.316 55.562 55.803 0.125 0.000 0.947 256 Q CB 0.426 29.158 28.738 -0.011 0.000 1.081 256 Q HN 0.493 nan 8.270 nan 0.000 0.502 257 S N 0.930 116.635 115.700 0.007 0.000 2.579 257 S HA 0.216 4.673 4.470 -0.021 0.000 0.275 257 S C 0.076 174.455 174.600 -0.370 0.000 1.345 257 S CA -0.135 57.904 58.200 -0.269 0.000 1.031 257 S CB 0.576 63.479 63.200 -0.496 0.000 0.892 257 S HN 0.229 nan 8.310 nan 0.000 0.529 258 R N 1.427 121.683 120.500 -0.408 0.000 2.215 258 R HA 0.249 4.576 4.340 -0.021 0.000 0.337 258 R C -0.366 175.738 176.300 -0.327 0.000 1.010 258 R CA -0.154 55.821 56.100 -0.207 0.000 0.871 258 R CB 0.417 30.585 30.300 -0.220 0.000 1.134 258 R HN 0.685 nan 8.270 nan 0.000 0.477 259 Y N 0.709 121.013 120.300 0.007 0.000 2.436 259 Y HA 0.128 4.666 4.550 -0.021 0.000 0.288 259 Y C 0.124 175.691 175.900 -0.556 0.000 1.112 259 Y CA 0.352 58.288 58.100 -0.273 0.000 1.220 259 Y CB 0.513 38.836 38.460 -0.229 0.000 1.073 259 Y HN 0.461 nan 8.280 nan 0.000 0.552 260 W N -0.422 121.053 121.300 0.291 0.000 3.167 260 W HA 0.543 5.191 4.660 -0.021 0.000 0.324 260 W C -0.968 175.666 176.519 0.190 0.000 1.230 260 W CA -1.037 56.435 57.345 0.213 0.000 1.184 260 W CB 1.087 30.658 29.460 0.185 0.000 1.414 260 W HN -0.463 nan 8.180 nan 0.000 0.551 261 Q N 1.309 121.316 119.800 0.345 0.000 2.337 261 Q HA 0.640 4.968 4.340 -0.021 0.000 0.270 261 Q C -1.275 174.750 176.000 0.041 0.000 1.043 261 Q CA -0.453 55.382 55.803 0.054 0.000 0.794 261 Q CB 2.396 31.095 28.738 -0.066 0.000 1.281 261 Q HN 0.436 nan 8.270 nan 0.000 0.446 262 T N 2.820 117.350 114.554 -0.041 0.000 2.965 262 T HA 0.614 4.952 4.350 -0.021 0.000 0.306 262 T C 0.316 174.969 174.700 -0.078 0.000 0.991 262 T CA 0.757 62.840 62.100 -0.027 0.000 1.001 262 T CB 0.517 69.391 68.868 0.011 0.000 0.984 262 T HN 1.050 nan 8.240 nan 0.000 0.446 263 G N 5.559 114.311 108.800 -0.080 0.000 2.561 263 G HA2 -0.296 3.651 3.960 -0.021 0.000 0.289 263 G HA3 -0.296 3.651 3.960 -0.021 0.000 0.289 263 G C 0.200 175.015 174.900 -0.141 0.000 1.169 263 G CA 0.754 45.802 45.100 -0.086 0.000 0.980 263 G HN 0.941 nan 8.290 nan 0.000 0.550 264 D N -0.120 120.203 120.400 -0.128 0.000 2.368 264 D HA 0.414 5.041 4.640 -0.021 0.000 0.218 264 D C 1.080 177.262 176.300 -0.197 0.000 1.112 264 D CA 0.178 54.088 54.000 -0.150 0.000 0.834 264 D CB 0.295 41.051 40.800 -0.072 0.000 0.953 264 D HN 0.503 nan 8.370 nan 0.000 0.505 265 M N 0.953 120.431 119.600 -0.204 0.000 2.423 265 M HA 0.398 4.865 4.480 -0.021 0.000 0.335 265 M C -1.643 174.513 176.300 -0.240 0.000 1.177 265 M CA -0.575 54.674 55.300 -0.085 0.000 1.038 265 M CB 1.432 34.077 32.600 0.076 0.000 1.641 265 M HN -0.095 nan 8.290 nan 0.000 0.455 266 Y N 1.752 122.166 120.300 0.190 0.000 2.393 266 Y HA 0.388 4.925 4.550 -0.021 0.000 0.341 266 Y C -0.245 175.821 175.900 0.277 0.000 0.988 266 Y CA -0.657 57.567 58.100 0.207 0.000 1.078 266 Y CB 1.636 40.183 38.460 0.145 0.000 1.203 266 Y HN 0.572 nan 8.280 nan 0.000 0.453 267 Q N 1.854 121.947 119.800 0.488 0.000 2.278 267 Q HA 0.580 4.907 4.340 -0.021 0.000 0.257 267 Q C -0.091 176.224 176.000 0.525 0.000 0.928 267 Q CA -0.256 55.840 55.803 0.489 0.000 0.932 267 Q CB 1.282 30.329 28.738 0.515 0.000 1.221 267 Q HN 0.887 nan 8.270 nan 0.000 0.434 268 G N 2.721 111.801 108.800 0.467 0.000 2.736 268 G HA2 0.509 4.456 3.960 -0.021 0.000 0.229 268 G HA3 0.509 4.456 3.960 -0.021 0.000 0.229 268 G C -0.975 174.122 174.900 0.327 0.000 1.380 268 G CA -0.842 44.560 45.100 0.503 0.000 1.040 268 G HN 0.591 nan 8.290 nan 0.000 0.568 269 L N 1.139 122.522 121.223 0.267 0.000 2.270 269 L HA 0.460 4.788 4.340 -0.021 0.000 0.286 269 L C 1.355 178.285 176.870 0.099 0.000 1.059 269 L CA 0.437 55.296 54.840 0.032 0.000 0.839 269 L CB 0.533 42.598 42.059 0.009 0.000 1.221 269 L HN 1.048 nan 8.230 nan 0.000 0.431 270 G N 2.166 111.000 108.800 0.057 0.000 4.039 270 G HA2 -0.303 3.644 3.960 -0.021 0.000 0.220 270 G HA3 -0.303 3.644 3.960 -0.021 0.000 0.220 270 G C 0.002 174.962 174.900 0.099 0.000 1.391 270 G CA -0.198 44.930 45.100 0.047 0.000 0.920 270 G HN 0.511 nan 8.290 nan 0.000 0.599 271 W N 2.344 123.779 121.300 0.224 0.000 2.137 271 W HA 0.577 5.225 4.660 -0.020 0.000 0.344 271 W C 0.809 177.476 176.519 0.247 0.000 1.286 271 W CA -0.199 57.269 57.345 0.206 0.000 1.240 271 W CB 0.424 29.974 29.460 0.150 0.000 1.141 271 W HN 0.325 nan 8.180 nan 0.000 0.579 272 E N 1.578 122.126 120.200 0.581 0.000 2.256 272 E HA 0.566 4.903 4.350 -0.021 0.000 0.267 272 E C -0.850 176.052 176.600 0.505 0.000 0.892 272 E CA -1.115 55.594 56.400 0.514 0.000 0.775 272 E CB 1.784 31.774 29.700 0.484 0.000 1.207 272 E HN 0.174 nan 8.360 nan 0.000 0.420 273 M N 1.930 121.781 119.600 0.417 0.000 2.550 273 M HA 0.479 4.947 4.480 -0.021 0.000 0.292 273 M C -1.550 174.981 176.300 0.384 0.000 1.221 273 M CA -0.389 55.097 55.300 0.311 0.000 0.873 273 M CB 1.770 34.484 32.600 0.190 0.000 1.727 273 M HN 0.310 nan 8.290 nan 0.000 0.459 274 L N 0.335 121.750 121.223 0.319 0.000 2.350 274 L HA 0.565 4.893 4.340 -0.021 0.000 0.260 274 L C -0.772 176.277 176.870 0.299 0.000 1.015 274 L CA -0.705 54.331 54.840 0.326 0.000 0.821 274 L CB 1.848 44.008 42.059 0.168 0.000 1.370 274 L HN 0.542 nan 8.230 nan 0.000 0.416 275 D N 0.776 121.344 120.400 0.281 0.000 2.414 275 D HA 0.001 4.628 4.640 -0.021 0.000 0.242 275 D C -0.956 175.485 176.300 0.234 0.000 1.129 275 D CA 0.187 54.311 54.000 0.206 0.000 0.885 275 D CB 1.148 42.039 40.800 0.151 0.000 1.198 275 D HN 0.355 nan 8.370 nan 0.000 0.437 276 W N 4.458 125.811 121.300 0.088 0.000 2.469 276 W HA 0.290 4.937 4.660 -0.021 0.000 0.320 276 W C -2.326 174.240 176.519 0.079 0.000 1.086 276 W CA -1.887 55.527 57.345 0.114 0.000 1.211 276 W CB 1.299 30.841 29.460 0.137 0.000 1.298 276 W HN 0.227 nan 8.180 nan 0.000 0.525 277 P HA 0.102 nan 4.420 nan 0.000 0.271 277 P C -0.429 176.503 177.300 -0.613 0.000 1.216 277 P CA 0.099 62.318 63.100 -1.468 0.000 0.776 277 P CB 1.552 32.614 31.700 -1.064 0.000 0.881 278 V N -0.003 119.608 119.914 -0.505 0.000 2.834 278 V HA 0.423 4.530 4.120 -0.021 0.000 0.313 278 V C 0.285 176.154 176.094 -0.375 0.000 1.060 278 V CA -1.167 60.977 62.300 -0.260 0.000 0.989 278 V CB 1.268 32.977 31.823 -0.190 0.000 1.041 278 V HN 0.688 nan 8.190 nan 0.000 0.459 279 N N 4.168 122.663 118.700 -0.342 0.000 2.411 279 N HA 0.256 4.983 4.740 -0.021 0.000 0.259 279 N C -1.399 173.775 175.510 -0.559 0.000 1.103 279 N CA -1.536 51.279 53.050 -0.391 0.000 0.954 279 N CB 1.628 39.956 38.487 -0.264 0.000 1.085 279 N HN 0.587 nan 8.380 nan 0.000 0.485 280 P HA -0.145 nan 4.420 nan 0.000 0.216 280 P C 0.267 177.200 177.300 -0.612 0.000 1.150 280 P CA 1.305 63.737 63.100 -1.112 0.000 0.837 280 P CB 0.307 30.804 31.700 -2.005 0.000 0.786 281 D N -0.691 119.438 120.400 -0.451 0.000 2.178 281 D HA -0.110 4.517 4.640 -0.021 0.000 0.202 281 D C 2.272 178.438 176.300 -0.223 0.000 0.974 281 D CA 1.107 54.938 54.000 -0.281 0.000 0.841 281 D CB -0.528 40.144 40.800 -0.214 0.000 0.953 281 D HN 0.083 nan 8.370 nan 0.000 0.478 282 S N -0.332 115.224 115.700 -0.241 0.000 2.368 282 S HA -0.106 4.351 4.470 -0.021 0.000 0.224 282 S C 1.947 176.459 174.600 -0.146 0.000 1.029 282 S CA 1.023 59.119 58.200 -0.174 0.000 0.988 282 S CB -0.248 62.848 63.200 -0.172 0.000 0.838 282 S HN 0.438 nan 8.310 nan 0.000 0.462 283 I N -1.719 118.723 120.570 -0.213 0.000 2.852 283 I HA 0.136 4.293 4.170 -0.021 0.000 0.264 283 I C 2.015 178.099 176.117 -0.055 0.000 1.179 283 I CA 0.629 61.855 61.300 -0.123 0.000 1.480 283 I CB -0.429 37.390 38.000 -0.300 0.000 1.111 283 I HN 0.206 nan 8.210 nan 0.000 0.441 284 I N 2.189 122.676 120.570 -0.139 0.000 2.162 284 I HA -0.198 3.959 4.170 -0.021 0.000 0.238 284 I C 2.275 178.349 176.117 -0.072 0.000 1.076 284 I CA 1.387 62.629 61.300 -0.098 0.000 1.353 284 I CB -0.590 37.328 38.000 -0.137 0.000 1.063 284 I HN 0.258 nan 8.210 nan 0.000 0.408 285 N N 1.248 119.897 118.700 -0.085 0.000 2.223 285 N HA -0.118 4.609 4.740 -0.021 0.000 0.185 285 N C 1.862 177.344 175.510 -0.046 0.000 1.016 285 N CA 1.524 54.536 53.050 -0.064 0.000 0.863 285 N CB -0.769 37.675 38.487 -0.071 0.000 0.983 285 N HN 0.430 nan 8.380 nan 0.000 0.429 286 G N 0.605 109.382 108.800 -0.037 0.000 2.448 286 G HA2 -0.233 3.714 3.960 -0.021 0.000 0.219 286 G HA3 -0.233 3.714 3.960 -0.021 0.000 0.219 286 G C 1.667 176.571 174.900 0.006 0.000 1.127 286 G CA 1.279 46.374 45.100 -0.008 0.000 0.766 286 G HN 0.517 nan 8.290 nan 0.000 0.552 287 S N -0.073 115.633 115.700 0.010 0.000 2.453 287 S HA -0.029 4.429 4.470 -0.021 0.000 0.231 287 S C 0.948 175.514 174.600 -0.058 0.000 1.005 287 S CA 0.298 58.491 58.200 -0.012 0.000 0.949 287 S CB -0.133 63.054 63.200 -0.023 0.000 0.774 287 S HN 0.316 nan 8.310 nan 0.000 0.510 288 D N 2.201 122.571 120.400 -0.051 0.000 2.533 288 D HA 0.005 4.633 4.640 -0.021 0.000 0.236 288 D C 0.693 176.958 176.300 -0.058 0.000 1.137 288 D CA 0.174 54.142 54.000 -0.052 0.000 0.867 288 D CB 0.422 41.199 40.800 -0.039 0.000 1.170 288 D HN 0.076 nan 8.370 nan 0.000 0.474 289 N N 2.886 121.551 118.700 -0.060 0.000 2.061 289 N HA -0.160 4.567 4.740 -0.021 0.000 0.193 289 N C 0.517 175.998 175.510 -0.048 0.000 1.030 289 N CA 1.149 54.160 53.050 -0.065 0.000 0.856 289 N CB 0.054 38.513 38.487 -0.047 0.000 1.023 289 N HN 0.448 nan 8.380 nan 0.000 0.424 290 K N 0.707 121.091 120.400 -0.027 0.000 3.173 290 K HA 0.244 4.551 4.320 -0.021 0.000 0.255 290 K C 0.688 177.279 176.600 -0.015 0.000 1.235 290 K CA -0.040 56.239 56.287 -0.014 0.000 1.250 290 K CB 0.449 32.948 32.500 -0.001 0.000 1.382 290 K HN 0.295 nan 8.250 nan 0.000 0.421 291 I N -1.190 119.363 120.570 -0.027 0.000 4.079 291 I HA -0.029 4.128 4.170 -0.021 0.000 0.276 291 I C 1.700 177.797 176.117 -0.034 0.000 1.146 291 I CA 0.298 61.583 61.300 -0.025 0.000 1.324 291 I CB 0.182 38.165 38.000 -0.029 0.000 1.638 291 I HN 0.122 nan 8.210 nan 0.000 0.436 292 A N 1.072 123.856 122.820 -0.061 0.000 1.969 292 A HA -0.026 4.281 4.320 -0.021 0.000 0.218 292 A C 1.893 179.399 177.584 -0.129 0.000 1.169 292 A CA 1.295 53.266 52.037 -0.111 0.000 0.635 292 A CB -0.464 18.430 19.000 -0.176 0.000 0.810 292 A HN 0.428 nan 8.150 nan 0.000 0.445 293 L N -0.801 120.377 121.223 -0.076 0.000 2.640 293 L HA 0.301 4.628 4.340 -0.021 0.000 0.230 293 L C 1.173 178.070 176.870 0.045 0.000 1.123 293 L CA -0.172 54.665 54.840 -0.004 0.000 0.900 293 L CB -0.231 41.836 42.059 0.014 0.000 1.146 293 L HN 0.342 nan 8.230 nan 0.000 0.484 294 A N 0.759 123.595 122.820 0.026 0.000 2.346 294 A HA 0.639 4.946 4.320 -0.021 0.000 0.252 294 A C 0.444 178.064 177.584 0.060 0.000 1.089 294 A CA -0.024 52.038 52.037 0.042 0.000 0.797 294 A CB 0.340 19.349 19.000 0.015 0.000 1.047 294 A HN 0.212 nan 8.150 nan 0.000 0.494 295 A N 1.553 124.419 122.820 0.077 0.000 2.309 295 A HA 0.609 4.916 4.320 -0.021 0.000 0.290 295 A C 0.165 177.694 177.584 -0.092 0.000 1.206 295 A CA -0.434 51.627 52.037 0.040 0.000 0.850 295 A CB 0.090 19.191 19.000 0.168 0.000 1.118 295 A HN 0.662 nan 8.150 nan 0.000 0.523 296 R N 2.500 122.908 120.500 -0.153 0.000 2.628 296 R HA 0.460 4.787 4.340 -0.021 0.000 0.288 296 R C -3.227 172.945 176.300 -0.213 0.000 0.980 296 R CA -2.223 53.789 56.100 -0.147 0.000 0.891 296 R CB 1.623 31.880 30.300 -0.071 0.000 1.188 296 R HN 0.383 nan 8.270 nan 0.000 0.450 297 P HA 0.071 nan 4.420 nan 0.000 0.271 297 P C -0.392 176.846 177.300 -0.103 0.000 1.218 297 P CA -0.318 62.666 63.100 -0.193 0.000 0.780 297 P CB 0.739 32.356 31.700 -0.138 0.000 0.901 298 V N -0.258 119.611 119.914 -0.076 0.000 2.864 298 V HA 0.601 4.708 4.120 -0.021 0.000 0.314 298 V C -0.390 175.817 176.094 0.190 0.000 1.073 298 V CA -1.099 61.235 62.300 0.057 0.000 0.956 298 V CB 2.063 33.901 31.823 0.024 0.000 1.023 298 V HN 0.337 nan 8.190 nan 0.000 0.435 299 K N 2.560 123.117 120.400 0.261 0.000 2.235 299 K HA 0.777 5.084 4.320 -0.021 0.000 0.266 299 K C 0.003 176.824 176.600 0.369 0.000 0.980 299 K CA -0.343 56.096 56.287 0.253 0.000 0.849 299 K CB 1.567 34.152 32.500 0.142 0.000 1.098 299 K HN 1.199 nan 8.250 nan 0.000 0.445 300 A N 5.238 128.243 122.820 0.310 0.000 2.440 300 A HA 0.268 4.576 4.320 -0.021 0.000 0.251 300 A C -0.065 177.470 177.584 -0.082 0.000 1.089 300 A CA -0.277 51.729 52.037 -0.052 0.000 0.779 300 A CB -0.051 18.887 19.000 -0.104 0.000 1.022 300 A HN 0.808 nan 8.150 nan 0.000 0.492 301 I N 2.781 123.232 120.570 -0.200 0.000 2.306 301 I HA 0.199 4.356 4.170 -0.021 0.000 0.288 301 I C -0.218 175.801 176.117 -0.162 0.000 1.036 301 I CA 0.087 61.323 61.300 -0.108 0.000 1.221 301 I CB 1.142 39.096 38.000 -0.077 0.000 1.385 301 I HN 0.535 nan 8.210 nan 0.000 0.472 302 T N 6.687 121.181 114.554 -0.100 0.000 2.893 302 T HA 0.405 4.743 4.350 -0.021 0.000 0.324 302 T C -1.698 172.965 174.700 -0.063 0.000 1.082 302 T CA -0.949 61.098 62.100 -0.088 0.000 0.983 302 T CB 0.905 69.740 68.868 -0.055 0.000 1.005 302 T HN 0.465 nan 8.240 nan 0.000 0.475 303 P HA 0.515 nan 4.420 nan 0.000 0.279 303 P C -3.024 174.191 177.300 -0.142 0.000 1.276 303 P CA -2.022 61.022 63.100 -0.094 0.000 0.801 303 P CB 0.041 31.700 31.700 -0.068 0.000 1.127 304 P HA 0.067 nan 4.420 nan 0.000 0.266 304 P C -0.330 176.803 177.300 -0.278 0.000 1.195 304 P CA 0.446 63.346 63.100 -0.334 0.000 0.768 304 P CB -0.012 31.338 31.700 -0.583 0.000 0.838 305 T N 5.385 119.772 114.554 -0.279 0.000 2.794 305 T HA 0.252 4.589 4.350 -0.021 0.000 0.296 305 T C -2.129 172.431 174.700 -0.233 0.000 0.949 305 T CA -1.099 60.868 62.100 -0.222 0.000 1.101 305 T CB -0.050 68.680 68.868 -0.230 0.000 0.905 305 T HN 0.265 nan 8.240 nan 0.000 0.516 306 P HA 0.181 nan 4.420 nan 0.000 0.269 306 P C -0.483 176.737 177.300 -0.134 0.000 1.217 306 P CA -0.440 62.577 63.100 -0.139 0.000 0.783 306 P CB 0.310 31.953 31.700 -0.096 0.000 0.898 307 A N 2.394 125.150 122.820 -0.107 0.000 2.583 307 A HA 0.036 4.343 4.320 -0.021 0.000 0.249 307 A C 0.140 177.666 177.584 -0.098 0.000 1.035 307 A CA 0.300 52.279 52.037 -0.096 0.000 0.777 307 A CB -0.846 18.113 19.000 -0.070 0.000 0.942 307 A HN 0.366 nan 8.150 nan 0.000 0.516 308 V N 6.151 125.998 119.914 -0.111 0.000 2.385 308 V HA 0.127 4.235 4.120 -0.021 0.000 0.269 308 V C 1.557 177.611 176.094 -0.068 0.000 1.043 308 V CA -0.294 61.949 62.300 -0.094 0.000 0.906 308 V CB 0.777 32.527 31.823 -0.121 0.000 0.995 308 V HN 1.056 nan 8.190 nan 0.000 0.467 309 R N 3.555 124.024 120.500 -0.052 0.000 2.105 309 R HA -0.083 4.245 4.340 -0.021 0.000 0.239 309 R C 1.348 177.635 176.300 -0.022 0.000 1.135 309 R CA 1.436 57.509 56.100 -0.045 0.000 0.967 309 R CB -0.059 30.215 30.300 -0.042 0.000 0.861 309 R HN 0.752 nan 8.270 nan 0.000 0.442 310 A N 1.510 124.345 122.820 0.025 0.000 3.063 310 A HA 0.247 4.554 4.320 -0.021 0.000 0.263 310 A C -0.547 177.139 177.584 0.169 0.000 1.736 310 A CA 0.057 52.168 52.037 0.124 0.000 1.408 310 A CB 0.072 19.159 19.000 0.146 0.000 1.108 310 A HN 0.052 nan 8.150 nan 0.000 0.621 311 S N 0.337 116.100 115.700 0.104 0.000 2.569 311 S HA 0.557 5.014 4.470 -0.021 0.000 0.280 311 S C -1.045 173.617 174.600 0.104 0.000 1.111 311 S CA -0.602 57.672 58.200 0.123 0.000 0.887 311 S CB 1.288 64.476 63.200 -0.020 0.000 1.095 311 S HN 0.681 nan 8.310 nan 0.000 0.476 312 W N 3.567 124.869 121.300 0.003 0.000 2.291 312 W HA 0.591 5.238 4.660 -0.022 0.000 0.312 312 W C -1.932 174.422 176.519 -0.275 0.000 1.061 312 W CA -0.536 56.745 57.345 -0.107 0.000 1.296 312 W CB 0.620 30.136 29.460 0.094 0.000 1.223 312 W HN 0.350 nan 8.180 nan 0.000 0.421 313 V N 7.611 127.068 119.914 -0.762 0.000 2.459 313 V HA 0.446 4.553 4.120 -0.021 0.000 0.295 313 V C -0.056 175.600 176.094 -0.730 0.000 1.029 313 V CA -0.349 61.467 62.300 -0.807 0.000 0.874 313 V CB 1.350 32.154 31.823 -1.697 0.000 0.985 313 V HN 0.691 nan 8.190 nan 0.000 0.438 314 H N 2.478 121.455 119.070 -0.155 0.000 2.948 314 H HA 0.904 5.447 4.556 -0.021 0.000 0.315 314 H C -1.301 174.269 175.328 0.404 0.000 1.360 314 H CA -1.304 54.769 56.048 0.041 0.000 1.125 314 H CB 2.224 32.029 29.762 0.071 0.000 1.844 314 H HN 0.433 nan 8.280 nan 0.000 0.529 315 K N 1.129 121.628 120.400 0.165 0.000 2.570 315 K HA 0.262 4.570 4.320 -0.021 0.000 0.256 315 K C -1.401 175.286 176.600 0.145 0.000 0.939 315 K CA -0.061 56.275 56.287 0.082 0.000 0.833 315 K CB 2.083 34.621 32.500 0.064 0.000 1.318 315 K HN 0.925 nan 8.250 nan 0.000 0.433 316 T N -0.049 114.606 114.554 0.167 0.000 2.934 316 T HA 0.877 5.215 4.350 -0.021 0.000 0.283 316 T C 0.298 175.096 174.700 0.164 0.000 1.005 316 T CA -0.509 61.749 62.100 0.263 0.000 1.041 316 T CB 1.650 70.593 68.868 0.125 0.000 1.042 316 T HN 0.634 nan 8.240 nan 0.000 0.505 317 G N -0.603 108.300 108.800 0.171 0.000 2.733 317 G HA2 0.759 4.707 3.960 -0.021 0.000 0.297 317 G HA3 0.759 4.707 3.960 -0.021 0.000 0.297 317 G C -1.521 173.471 174.900 0.153 0.000 1.422 317 G CA -0.607 44.593 45.100 0.167 0.000 0.942 317 G HN 1.146 nan 8.290 nan 0.000 0.510 318 A N 0.350 123.260 122.820 0.150 0.000 2.594 318 A HA 0.981 5.289 4.320 -0.021 0.000 0.295 318 A C -0.050 177.622 177.584 0.148 0.000 1.071 318 A CA 0.080 52.209 52.037 0.154 0.000 0.685 318 A CB 1.681 20.735 19.000 0.091 0.000 1.285 318 A HN 1.870 nan 8.150 nan 0.000 0.405 319 T N -2.197 112.481 114.554 0.206 0.000 2.742 319 T HA 0.630 4.968 4.350 -0.021 0.000 0.282 319 T C 1.267 176.075 174.700 0.181 0.000 1.025 319 T CA 0.142 62.344 62.100 0.170 0.000 1.020 319 T CB 1.033 70.056 68.868 0.259 0.000 1.317 319 T HN 1.575 nan 8.240 nan 0.000 0.538 320 G N -0.469 108.421 108.800 0.151 0.000 2.450 320 G HA2 0.182 4.129 3.960 -0.021 0.000 0.220 320 G HA3 0.182 4.129 3.960 -0.021 0.000 0.220 320 G C 1.114 176.103 174.900 0.147 0.000 1.130 320 G CA 0.583 45.757 45.100 0.123 0.000 0.760 320 G HN 1.177 nan 8.290 nan 0.000 0.557 321 G N -1.343 107.590 108.800 0.221 0.000 3.377 321 G HA2 0.482 4.429 3.960 -0.021 0.000 0.257 321 G HA3 0.482 4.429 3.960 -0.021 0.000 0.257 321 G C -0.433 174.445 174.900 -0.037 0.000 1.038 321 G CA -0.453 44.694 45.100 0.079 0.000 0.809 321 G HN 0.182 nan 8.290 nan 0.000 0.526 322 F N -0.438 119.642 119.950 0.217 0.000 2.599 322 F HA 0.701 5.215 4.527 -0.022 0.000 0.311 322 F C 0.293 176.227 175.800 0.224 0.000 1.076 322 F CA -1.065 57.101 58.000 0.277 0.000 0.937 322 F CB 2.545 41.731 39.000 0.311 0.000 1.282 322 F HN 0.010 nan 8.300 nan 0.000 0.460 323 G N 0.808 109.878 108.800 0.451 0.000 2.723 323 G HA2 0.557 4.504 3.960 -0.021 0.000 0.295 323 G HA3 0.557 4.504 3.960 -0.021 0.000 0.295 323 G C -1.521 173.540 174.900 0.269 0.000 1.464 323 G CA -0.712 44.534 45.100 0.244 0.000 1.012 323 G HN 0.734 nan 8.290 nan 0.000 0.522 324 S N 0.931 116.764 115.700 0.223 0.000 2.634 324 S HA 0.864 5.321 4.470 -0.021 0.000 0.296 324 S C -1.417 173.367 174.600 0.306 0.000 1.104 324 S CA -1.009 57.340 58.200 0.249 0.000 0.920 324 S CB 2.475 65.816 63.200 0.235 0.000 1.111 324 S HN 1.059 nan 8.310 nan 0.000 0.493 325 Y N 0.049 120.446 120.300 0.161 0.000 2.482 325 Y HA 0.618 5.155 4.550 -0.022 0.000 0.334 325 Y C -1.982 174.057 175.900 0.233 0.000 1.091 325 Y CA -0.912 57.298 58.100 0.182 0.000 1.027 325 Y CB 1.557 40.125 38.460 0.181 0.000 1.306 325 Y HN 0.768 nan 8.280 nan 0.000 0.446 326 V N 4.467 124.187 119.914 -0.322 0.000 2.709 326 V HA 0.982 5.090 4.120 -0.021 0.000 0.308 326 V C -0.855 174.989 176.094 -0.417 0.000 1.062 326 V CA -0.261 61.954 62.300 -0.142 0.000 0.901 326 V CB 1.502 33.494 31.823 0.282 0.000 1.003 326 V HN 1.016 nan 8.190 nan 0.000 0.425 327 A N 4.569 127.178 122.820 -0.352 0.000 2.549 327 A HA 1.031 5.338 4.320 -0.021 0.000 0.297 327 A C -1.315 175.974 177.584 -0.493 0.000 1.061 327 A CA -0.511 51.158 52.037 -0.613 0.000 0.690 327 A CB 1.817 20.292 19.000 -0.874 0.000 1.287 327 A HN 1.414 nan 8.150 nan 0.000 0.402 328 F N -0.873 118.607 119.950 -0.782 0.000 2.686 328 F HA 0.845 5.359 4.527 -0.022 0.000 0.311 328 F C -1.359 174.066 175.800 -0.625 0.000 1.128 328 F CA -1.245 56.375 58.000 -0.632 0.000 0.946 328 F CB 1.348 40.044 39.000 -0.507 0.000 1.336 328 F HN 0.304 nan 8.300 nan 0.000 0.457 329 I N 2.187 122.577 120.570 -0.299 0.000 2.466 329 I HA 0.318 4.475 4.170 -0.021 0.000 0.279 329 I C -2.140 173.864 176.117 -0.189 0.000 1.033 329 I CA -1.845 59.235 61.300 -0.367 0.000 1.123 329 I CB 1.916 39.536 38.000 -0.634 0.000 1.237 329 I HN 0.379 nan 8.210 nan 0.000 0.460 330 P HA -0.257 nan 4.420 nan 0.000 0.216 330 P C 1.452 178.685 177.300 -0.111 0.000 1.157 330 P CA 1.358 64.414 63.100 -0.073 0.000 0.880 330 P CB 0.215 31.884 31.700 -0.050 0.000 0.791 331 E N -0.125 120.010 120.200 -0.108 0.000 2.209 331 E HA -0.221 4.117 4.350 -0.021 0.000 0.196 331 E C 1.080 177.615 176.600 -0.108 0.000 0.993 331 E CA 1.191 57.542 56.400 -0.082 0.000 0.819 331 E CB -0.289 29.395 29.700 -0.026 0.000 0.745 331 E HN 0.082 nan 8.360 nan 0.000 0.477 332 K N 0.392 120.688 120.400 -0.174 0.000 2.358 332 K HA 0.082 4.389 4.320 -0.021 0.000 0.200 332 K C -0.241 176.240 176.600 -0.199 0.000 1.030 332 K CA 0.338 56.515 56.287 -0.183 0.000 1.097 332 K CB 0.529 32.885 32.500 -0.239 0.000 0.862 332 K HN 0.219 nan 8.250 nan 0.000 0.534 333 E N 0.779 120.870 120.200 -0.183 0.000 2.360 333 E HA -0.233 4.105 4.350 -0.021 0.000 0.238 333 E C -0.621 175.864 176.600 -0.192 0.000 1.186 333 E CA 0.273 56.563 56.400 -0.184 0.000 0.719 333 E CB -1.595 27.994 29.700 -0.185 0.000 1.236 333 E HN 0.062 nan 8.360 nan 0.000 0.386 334 L N -0.377 120.735 121.223 -0.185 0.000 2.386 334 L HA 0.816 5.143 4.340 -0.021 0.000 0.271 334 L C 0.109 176.898 176.870 -0.134 0.000 0.993 334 L CA 0.231 54.982 54.840 -0.148 0.000 0.819 334 L CB 2.118 44.073 42.059 -0.173 0.000 1.294 334 L HN 0.071 nan 8.230 nan 0.000 0.414 335 G N 4.002 112.756 108.800 -0.077 0.000 2.623 335 G HA2 0.622 4.570 3.960 -0.021 0.000 0.290 335 G HA3 0.622 4.570 3.960 -0.021 0.000 0.290 335 G C -2.223 172.668 174.900 -0.014 0.000 1.437 335 G CA -0.436 44.621 45.100 -0.071 0.000 0.798 335 G HN 0.821 nan 8.290 nan 0.000 0.488 336 I N -0.396 120.171 120.570 -0.005 0.000 2.841 336 I HA 0.661 4.818 4.170 -0.021 0.000 0.298 336 I C -1.413 174.763 176.117 0.098 0.000 1.304 336 I CA -0.996 60.348 61.300 0.073 0.000 1.019 336 I CB 2.341 40.403 38.000 0.104 0.000 1.282 336 I HN 0.400 nan 8.210 nan 0.000 0.432 337 V N 7.069 127.078 119.914 0.159 0.000 2.531 337 V HA 0.520 4.627 4.120 -0.021 0.000 0.301 337 V C -0.514 175.707 176.094 0.212 0.000 1.034 337 V CA -0.431 61.979 62.300 0.184 0.000 0.865 337 V CB 1.828 33.772 31.823 0.202 0.000 0.995 337 V HN 0.636 nan 8.190 nan 0.000 0.424 338 M N 6.125 125.863 119.600 0.231 0.000 2.134 338 M HA 0.603 5.070 4.480 -0.021 0.000 0.310 338 M C -1.302 175.093 176.300 0.160 0.000 0.966 338 M CA -0.152 55.285 55.300 0.230 0.000 0.922 338 M CB 1.769 34.559 32.600 0.316 0.000 1.537 338 M HN 0.398 nan 8.290 nan 0.000 0.424 339 L N 2.913 124.125 121.223 -0.019 0.000 2.333 339 L HA 0.981 5.309 4.340 -0.021 0.000 0.280 339 L C -0.377 176.325 176.870 -0.280 0.000 1.004 339 L CA -0.711 53.966 54.840 -0.273 0.000 0.820 339 L CB 1.780 43.316 42.059 -0.873 0.000 1.247 339 L HN 0.780 nan 8.230 nan 0.000 0.416 340 A N 1.916 124.837 122.820 0.169 0.000 2.475 340 A HA 0.602 4.910 4.320 -0.021 0.000 0.301 340 A C -0.499 177.467 177.584 0.637 0.000 1.059 340 A CA -0.755 51.533 52.037 0.418 0.000 0.710 340 A CB 1.334 20.602 19.000 0.447 0.000 1.288 340 A HN 0.754 nan 8.150 nan 0.000 0.408 341 N N 1.056 120.068 118.700 0.521 0.000 2.575 341 N HA 0.195 4.922 4.740 -0.021 0.000 0.275 341 N C -0.503 175.022 175.510 0.026 0.000 1.202 341 N CA -0.139 52.927 53.050 0.027 0.000 0.945 341 N CB 0.267 38.706 38.487 -0.080 0.000 1.247 341 N HN 0.605 nan 8.380 nan 0.000 0.510 342 K N 0.147 120.662 120.400 0.190 0.000 2.525 342 K HA 0.250 4.557 4.320 -0.021 0.000 0.254 342 K C -1.636 175.154 176.600 0.317 0.000 0.934 342 K CA -0.699 55.717 56.287 0.214 0.000 0.802 342 K CB 1.276 33.903 32.500 0.212 0.000 1.295 342 K HN -0.019 nan 8.250 nan 0.000 0.433 343 N N 3.810 122.648 118.700 0.230 0.000 2.482 343 N HA 0.125 4.853 4.740 -0.021 0.000 0.242 343 N C -1.440 174.172 175.510 0.171 0.000 1.100 343 N CA -0.186 52.969 53.050 0.176 0.000 0.946 343 N CB -0.051 38.514 38.487 0.131 0.000 1.227 343 N HN 0.461 nan 8.380 nan 0.000 0.508 344 Y N 1.503 121.852 120.300 0.081 0.000 2.488 344 Y HA 0.755 5.291 4.550 -0.022 0.000 0.325 344 Y C -2.475 173.449 175.900 0.039 0.000 1.204 344 Y CA -3.369 54.763 58.100 0.053 0.000 1.229 344 Y CB -0.537 37.950 38.460 0.045 0.000 1.274 344 Y HN 0.286 nan 8.280 nan 0.000 0.493 345 P HA -0.032 nan 4.420 nan 0.000 0.261 345 P C 0.121 177.326 177.300 -0.158 0.000 1.173 345 P CA 0.459 63.534 63.100 -0.041 0.000 0.760 345 P CB 0.648 32.372 31.700 0.039 0.000 0.783 346 N N 4.750 123.352 118.700 -0.164 0.000 2.094 346 N HA -0.140 4.588 4.740 -0.021 0.000 0.191 346 N C -0.858 174.557 175.510 -0.158 0.000 1.023 346 N CA 1.788 54.722 53.050 -0.193 0.000 0.857 346 N CB -1.739 36.664 38.487 -0.140 0.000 1.013 346 N HN 0.455 nan 8.380 nan 0.000 0.426 347 P HA -0.046 nan 4.420 nan 0.000 0.218 347 P C 1.039 178.324 177.300 -0.024 0.000 1.148 347 P CA 1.386 64.452 63.100 -0.058 0.000 0.822 347 P CB -0.033 31.646 31.700 -0.035 0.000 0.784 348 A N -0.053 122.782 122.820 0.026 0.000 1.930 348 A HA -0.203 4.104 4.320 -0.021 0.000 0.217 348 A C 2.187 179.857 177.584 0.143 0.000 1.175 348 A CA 1.356 53.463 52.037 0.117 0.000 0.627 348 A CB -0.905 18.239 19.000 0.241 0.000 0.815 348 A HN 0.104 nan 8.150 nan 0.000 0.443 349 R N -0.605 119.927 120.500 0.053 0.000 2.062 349 R HA -0.071 4.257 4.340 -0.021 0.000 0.231 349 R C 1.997 178.216 176.300 -0.136 0.000 1.136 349 R CA 1.531 57.625 56.100 -0.009 0.000 0.948 349 R CB -0.719 29.423 30.300 -0.263 0.000 0.845 349 R HN 0.365 nan 8.270 nan 0.000 0.430 350 V N 1.713 121.455 119.914 -0.288 0.000 2.427 350 V HA -0.226 3.881 4.120 -0.021 0.000 0.248 350 V C 2.070 178.249 176.094 0.140 0.000 1.051 350 V CA 1.894 64.109 62.300 -0.142 0.000 1.048 350 V CB -0.535 31.227 31.823 -0.102 0.000 0.666 350 V HN 0.306 nan 8.190 nan 0.000 0.456 351 D N 0.532 120.987 120.400 0.091 0.000 2.104 351 D HA -0.161 4.467 4.640 -0.021 0.000 0.194 351 D C 2.184 178.631 176.300 0.246 0.000 0.994 351 D CA 1.780 55.874 54.000 0.157 0.000 0.830 351 D CB -0.003 40.851 40.800 0.089 0.000 0.959 351 D HN 0.379 nan 8.370 nan 0.000 0.452 352 A N 0.804 123.737 122.820 0.190 0.000 1.877 352 A HA 0.008 4.316 4.320 -0.021 0.000 0.216 352 A C 2.427 180.153 177.584 0.238 0.000 1.186 352 A CA 2.448 54.590 52.037 0.175 0.000 0.620 352 A CB -0.936 18.141 19.000 0.129 0.000 0.822 352 A HN 0.305 nan 8.150 nan 0.000 0.443 353 A N -0.923 122.102 122.820 0.342 0.000 1.902 353 A HA -0.205 4.103 4.320 -0.021 0.000 0.217 353 A C 2.123 180.012 177.584 0.507 0.000 1.181 353 A CA 1.543 53.858 52.037 0.463 0.000 0.623 353 A CB -0.966 18.493 19.000 0.766 0.000 0.818 353 A HN 0.923 nan 8.150 nan 0.000 0.443 354 W N 0.595 122.135 121.300 0.400 0.000 2.358 354 W HA -0.176 4.470 4.660 -0.022 0.000 0.303 354 W C 1.770 178.425 176.519 0.227 0.000 1.208 354 W CA 1.977 59.515 57.345 0.323 0.000 1.274 354 W CB -0.422 29.091 29.460 0.089 0.000 1.138 354 W HN 0.381 nan 8.180 nan 0.000 0.515 355 Q N 0.883 120.758 119.800 0.125 0.000 2.096 355 Q HA -0.209 4.118 4.340 -0.021 0.000 0.204 355 Q C 2.322 178.267 176.000 -0.092 0.000 0.982 355 Q CA 2.239 58.040 55.803 -0.004 0.000 0.850 355 Q CB -0.882 27.927 28.738 0.118 0.000 0.901 355 Q HN 0.498 nan 8.270 nan 0.000 0.422 356 I N 0.157 120.724 120.570 -0.006 0.000 2.193 356 I HA -0.250 3.907 4.170 -0.021 0.000 0.240 356 I C 2.271 178.363 176.117 -0.042 0.000 1.084 356 I CA 0.824 62.113 61.300 -0.018 0.000 1.365 356 I CB -0.253 37.761 38.000 0.024 0.000 1.064 356 I HN 0.113 nan 8.210 nan 0.000 0.410 357 L N 0.233 121.448 121.223 -0.013 0.000 2.109 357 L HA -0.187 4.141 4.340 -0.021 0.000 0.207 357 L C 2.359 179.153 176.870 -0.127 0.000 1.086 357 L CA 1.283 56.106 54.840 -0.027 0.000 0.760 357 L CB -0.849 41.242 42.059 0.054 0.000 0.910 357 L HN 0.427 nan 8.230 nan 0.000 0.437 358 N N 0.631 119.110 118.700 -0.368 0.000 2.166 358 N HA -0.174 4.553 4.740 -0.021 0.000 0.186 358 N C 1.865 177.265 175.510 -0.183 0.000 1.019 358 N CA 1.193 53.976 53.050 -0.445 0.000 0.856 358 N CB 0.190 38.023 38.487 -1.090 0.000 0.993 358 N HN 0.300 nan 8.380 nan 0.000 0.426 359 A N 1.061 123.788 122.820 -0.156 0.000 1.972 359 A HA -0.035 4.272 4.320 -0.021 0.000 0.219 359 A C 2.084 179.656 177.584 -0.021 0.000 1.169 359 A CA 0.824 52.821 52.037 -0.068 0.000 0.635 359 A CB -0.334 18.629 19.000 -0.062 0.000 0.810 359 A HN 0.333 nan 8.150 nan 0.000 0.446 360 L N -0.465 120.756 121.223 -0.003 0.000 2.529 360 L HA 0.036 4.364 4.340 -0.021 0.000 0.223 360 L C 1.691 178.645 176.870 0.139 0.000 1.113 360 L CA -0.111 54.781 54.840 0.086 0.000 0.861 360 L CB -0.248 41.889 42.059 0.130 0.000 1.012 360 L HN 0.566 nan 8.230 nan 0.000 0.461 361 Q N 0.000 119.840 119.800 0.066 0.000 2.315 361 Q HA 0.000 4.327 4.340 -0.021 0.000 0.214 361 Q CA 0.000 55.844 55.803 0.069 0.000 1.022 361 Q CB 0.000 28.796 28.738 0.096 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481