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 1kds_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 0.000 177.499 177.584 -0.142 0.000 1.274 4 A CA 0.000 51.975 52.037 -0.103 0.000 0.836 4 A CB 0.000 18.932 19.000 -0.113 0.000 0.831 5 P HA 0.076 nan 4.420 nan 0.000 0.264 5 P C 0.914 178.136 177.300 -0.130 0.000 1.179 5 P CA 0.075 63.066 63.100 -0.181 0.000 0.763 5 P CB 0.560 32.101 31.700 -0.266 0.000 0.806 6 Q N 2.037 121.794 119.800 -0.071 0.000 2.152 6 Q HA -0.315 4.013 4.340 -0.020 0.000 0.206 6 Q C 1.937 177.905 176.000 -0.055 0.000 0.985 6 Q CA 1.823 57.604 55.803 -0.038 0.000 0.863 6 Q CB -0.003 28.720 28.738 -0.024 0.000 0.904 6 Q HN 0.583 nan 8.270 nan 0.000 0.422 7 Q N 0.299 120.041 119.800 -0.098 0.000 2.014 7 Q HA -0.212 4.116 4.340 -0.020 0.000 0.207 7 Q C 2.013 177.926 176.000 -0.145 0.000 0.993 7 Q CA 2.222 57.955 55.803 -0.117 0.000 0.850 7 Q CB -0.280 28.365 28.738 -0.154 0.000 0.916 7 Q HN 0.550 nan 8.270 nan 0.000 0.417 8 I N 0.853 121.285 120.570 -0.230 0.000 2.226 8 I HA -0.257 3.901 4.170 -0.020 0.000 0.245 8 I C 2.385 178.436 176.117 -0.108 0.000 1.100 8 I CA 1.417 62.581 61.300 -0.227 0.000 1.374 8 I CB -0.637 37.148 38.000 -0.359 0.000 1.057 8 I HN 0.431 nan 8.210 nan 0.000 0.413 9 N N 1.196 119.902 118.700 0.010 0.000 2.104 9 N HA -0.238 4.490 4.740 -0.020 0.000 0.190 9 N C 1.475 177.073 175.510 0.147 0.000 1.024 9 N CA 1.900 55.056 53.050 0.177 0.000 0.853 9 N CB -0.011 38.612 38.487 0.226 0.000 1.008 9 N HN 0.200 nan 8.380 nan 0.000 0.424 10 D N 0.006 120.440 120.400 0.057 0.000 2.097 10 D HA -0.088 4.541 4.640 -0.020 0.000 0.197 10 D C 2.311 178.624 176.300 0.021 0.000 0.984 10 D CA 1.583 55.616 54.000 0.055 0.000 0.826 10 D CB -0.876 39.934 40.800 0.017 0.000 0.973 10 D HN 0.437 nan 8.370 nan 0.000 0.460 11 I N 0.752 121.300 120.570 -0.036 0.000 2.208 11 I HA -0.219 3.940 4.170 -0.020 0.000 0.245 11 I C 2.778 178.847 176.117 -0.081 0.000 1.097 11 I CA 1.398 62.668 61.300 -0.050 0.000 1.363 11 I CB -1.275 36.683 38.000 -0.071 0.000 1.051 11 I HN -0.025 nan 8.210 nan 0.000 0.413 12 V N 0.205 120.007 119.914 -0.187 0.000 2.237 12 V HA -0.332 3.777 4.120 -0.020 0.000 0.245 12 V C 2.566 178.527 176.094 -0.220 0.000 1.046 12 V CA 2.795 64.897 62.300 -0.329 0.000 1.007 12 V CB -1.284 30.006 31.823 -0.887 0.000 0.638 12 V HN 0.827 nan 8.190 nan 0.000 0.445 13 H N -0.495 118.555 119.070 -0.033 0.000 2.387 13 H HA -0.103 4.441 4.556 -0.020 0.000 0.299 13 H C 2.488 177.842 175.328 0.043 0.000 1.090 13 H CA 1.601 57.715 56.048 0.111 0.000 1.332 13 H CB -0.105 29.742 29.762 0.142 0.000 1.386 13 H HN 0.217 nan 8.280 nan 0.000 0.516 14 R N -0.514 120.051 120.500 0.110 0.000 2.148 14 R HA -0.072 4.256 4.340 -0.020 0.000 0.227 14 R C 1.586 177.898 176.300 0.020 0.000 1.103 14 R CA 1.715 57.851 56.100 0.060 0.000 0.983 14 R CB 0.178 30.504 30.300 0.043 0.000 0.874 14 R HN 0.304 nan 8.270 nan 0.000 0.451 15 T N 0.102 114.649 114.554 -0.010 0.000 3.004 15 T HA 0.103 4.442 4.350 -0.020 0.000 0.243 15 T C 1.592 176.239 174.700 -0.088 0.000 1.020 15 T CA 0.363 62.447 62.100 -0.027 0.000 1.145 15 T CB 0.201 69.062 68.868 -0.011 0.000 0.876 15 T HN 0.007 nan 8.240 nan 0.000 0.449 16 I N 1.993 122.459 120.570 -0.172 0.000 2.500 16 I HA -0.051 4.107 4.170 -0.020 0.000 0.252 16 I C 2.506 178.376 176.117 -0.412 0.000 1.142 16 I CA 1.162 62.246 61.300 -0.360 0.000 1.451 16 I CB -1.764 35.837 38.000 -0.666 0.000 1.093 16 I HN 0.235 nan 8.210 nan 0.000 0.430 17 T N 2.949 117.352 114.554 -0.251 0.000 2.652 17 T HA -0.078 4.260 4.350 -0.020 0.000 0.267 17 T C -0.257 174.361 174.700 -0.137 0.000 1.039 17 T CA 1.861 63.860 62.100 -0.168 0.000 1.153 17 T CB -1.339 67.549 68.868 0.034 0.000 0.863 17 T HN 0.273 nan 8.240 nan 0.000 0.428 18 P HA -0.009 nan 4.420 nan 0.000 0.218 18 P C 1.733 178.974 177.300 -0.100 0.000 1.149 18 P CA 0.699 63.760 63.100 -0.067 0.000 0.817 18 P CB -0.192 31.488 31.700 -0.034 0.000 0.785 19 L N 0.019 121.158 121.223 -0.140 0.000 1.994 19 L HA -0.125 4.203 4.340 -0.020 0.000 0.208 19 L C 2.468 179.195 176.870 -0.237 0.000 1.071 19 L CA 1.777 56.515 54.840 -0.170 0.000 0.745 19 L CB -1.379 40.566 42.059 -0.189 0.000 0.892 19 L HN -0.202 nan 8.230 nan 0.000 0.431 20 I N -0.595 119.802 120.570 -0.289 0.000 2.286 20 I HA -0.287 3.871 4.170 -0.020 0.000 0.248 20 I C 2.457 178.474 176.117 -0.166 0.000 1.115 20 I CA 1.465 62.601 61.300 -0.273 0.000 1.392 20 I CB -0.299 37.517 38.000 -0.307 0.000 1.065 20 I HN 0.382 nan 8.210 nan 0.000 0.418 21 E N 0.513 120.638 120.200 -0.126 0.000 2.047 21 E HA -0.233 4.105 4.350 -0.020 0.000 0.191 21 E C 2.264 178.826 176.600 -0.063 0.000 0.987 21 E CA 1.173 57.530 56.400 -0.071 0.000 0.799 21 E CB 0.053 29.725 29.700 -0.047 0.000 0.752 21 E HN 0.439 nan 8.360 nan 0.000 0.449 22 Q N -0.265 119.494 119.800 -0.068 0.000 2.050 22 Q HA -0.151 4.177 4.340 -0.020 0.000 0.202 22 Q C 1.989 177.960 176.000 -0.048 0.000 0.980 22 Q CA 1.126 56.901 55.803 -0.047 0.000 0.840 22 Q CB 0.096 28.811 28.738 -0.038 0.000 0.898 22 Q HN 0.199 nan 8.270 nan 0.000 0.424 23 Q N -0.206 119.541 119.800 -0.089 0.000 2.451 23 Q HA 0.021 4.350 4.340 -0.020 0.000 0.206 23 Q C 0.408 176.363 176.000 -0.075 0.000 0.947 23 Q CA 1.074 56.826 55.803 -0.084 0.000 0.937 23 Q CB 0.241 28.859 28.738 -0.200 0.000 1.025 23 Q HN 0.408 nan 8.270 nan 0.000 0.511 24 K N 0.866 121.219 120.400 -0.079 0.000 3.150 24 K HA -0.187 4.121 4.320 -0.020 0.000 0.267 24 K C -0.024 176.540 176.600 -0.060 0.000 1.028 24 K CA 0.941 57.194 56.287 -0.056 0.000 0.753 24 K CB -2.902 29.579 32.500 -0.031 0.000 1.288 24 K HN 0.378 nan 8.250 nan 0.000 0.473 25 I N 0.307 120.816 120.570 -0.101 0.000 2.396 25 I HA 0.142 4.300 4.170 -0.020 0.000 0.289 25 I C -0.777 175.335 176.117 -0.009 0.000 1.056 25 I CA -2.226 59.027 61.300 -0.077 0.000 1.365 25 I CB 1.637 39.523 38.000 -0.189 0.000 1.407 25 I HN 0.217 nan 8.210 nan 0.000 0.509 26 P HA -0.012 nan 4.420 nan 0.000 0.216 26 P C 0.418 177.823 177.300 0.174 0.000 1.153 26 P CA 0.606 63.738 63.100 0.052 0.000 0.848 26 P CB 0.285 31.921 31.700 -0.107 0.000 0.787 27 G N -1.340 107.594 108.800 0.223 0.000 2.706 27 G HA2 0.680 4.629 3.960 -0.020 0.000 0.297 27 G HA3 0.680 4.629 3.960 -0.020 0.000 0.297 27 G C -1.918 173.208 174.900 0.377 0.000 1.403 27 G CA -0.419 44.870 45.100 0.314 0.000 0.954 27 G HN 0.078 nan 8.290 nan 0.000 0.500 28 M N 1.149 121.000 119.600 0.419 0.000 2.465 28 M HA 0.734 5.202 4.480 -0.020 0.000 0.284 28 M C -1.489 175.099 176.300 0.481 0.000 1.212 28 M CA -0.542 54.972 55.300 0.357 0.000 0.910 28 M CB 2.301 34.994 32.600 0.155 0.000 1.725 28 M HN 1.059 nan 8.290 nan 0.000 0.477 29 A N 3.289 126.258 122.820 0.249 0.000 2.371 29 A HA 0.874 5.183 4.320 -0.020 0.000 0.311 29 A C -1.757 176.004 177.584 0.294 0.000 1.068 29 A CA -0.615 51.594 52.037 0.286 0.000 0.744 29 A CB 1.713 20.799 19.000 0.144 0.000 1.239 29 A HN 0.648 nan 8.150 nan 0.000 0.435 30 V N 0.834 121.024 119.914 0.460 0.000 2.760 30 V HA 0.813 4.922 4.120 -0.020 0.000 0.309 30 V C -0.005 176.379 176.094 0.484 0.000 1.077 30 V CA -0.227 62.341 62.300 0.446 0.000 0.910 30 V CB 1.884 34.026 31.823 0.530 0.000 1.008 30 V HN 1.470 nan 8.190 nan 0.000 0.424 31 A N 3.797 126.846 122.820 0.381 0.000 2.356 31 A HA 0.885 5.193 4.320 -0.020 0.000 0.310 31 A C -1.163 176.569 177.584 0.247 0.000 1.075 31 A CA -0.549 51.688 52.037 0.334 0.000 0.746 31 A CB 1.788 20.991 19.000 0.339 0.000 1.221 31 A HN 0.676 nan 8.150 nan 0.000 0.443 32 V N 3.386 123.453 119.914 0.256 0.000 2.417 32 V HA 0.381 4.489 4.120 -0.020 0.000 0.291 32 V C -0.688 175.520 176.094 0.189 0.000 1.024 32 V CA -0.253 62.180 62.300 0.223 0.000 0.861 32 V CB 1.392 33.372 31.823 0.260 0.000 0.985 32 V HN 0.735 nan 8.190 nan 0.000 0.436 33 I N 5.567 126.207 120.570 0.117 0.000 2.307 33 I HA 0.332 4.490 4.170 -0.020 0.000 0.289 33 I C -0.686 175.528 176.117 0.162 0.000 1.021 33 I CA -0.075 61.266 61.300 0.068 0.000 1.224 33 I CB 0.691 38.668 38.000 -0.038 0.000 1.376 33 I HN 0.611 nan 8.210 nan 0.000 0.470 34 Y N 5.733 126.095 120.300 0.104 0.000 2.328 34 Y HA 0.346 4.884 4.550 -0.020 0.000 0.333 34 Y C 0.469 176.411 175.900 0.071 0.000 0.958 34 Y CA -0.602 57.561 58.100 0.104 0.000 1.167 34 Y CB 0.801 39.370 38.460 0.182 0.000 1.151 34 Y HN 0.623 nan 8.280 nan 0.000 0.470 35 Q N 4.685 124.263 119.800 -0.370 0.000 2.453 35 Q HA -0.269 4.059 4.340 -0.020 0.000 0.294 35 Q C 1.066 176.978 176.000 -0.148 0.000 1.295 35 Q CA 1.181 56.790 55.803 -0.323 0.000 0.853 35 Q CB -1.374 27.124 28.738 -0.399 0.000 1.193 35 Q HN 1.330 nan 8.270 nan 0.000 0.461 36 G N -0.333 108.393 108.800 -0.123 0.000 2.234 36 G HA2 -0.404 3.544 3.960 -0.020 0.000 0.260 36 G HA3 -0.404 3.544 3.960 -0.020 0.000 0.260 36 G C 0.077 174.912 174.900 -0.108 0.000 0.987 36 G CA 0.801 45.833 45.100 -0.113 0.000 0.625 36 G HN 0.455 nan 8.290 nan 0.000 0.532 37 K N 1.806 122.148 120.400 -0.096 0.000 2.138 37 K HA 0.709 5.018 4.320 -0.020 0.000 0.263 37 K C -2.612 173.775 176.600 -0.356 0.000 0.965 37 K CA -2.157 54.001 56.287 -0.215 0.000 0.868 37 K CB 2.462 34.829 32.500 -0.222 0.000 1.083 37 K HN 0.110 nan 8.250 nan 0.000 0.443 38 P HA 0.252 nan 4.420 nan 0.000 0.287 38 P C -1.554 175.108 177.300 -1.064 0.000 1.270 38 P CA -0.471 62.270 63.100 -0.599 0.000 0.844 38 P CB 0.649 32.054 31.700 -0.490 0.000 1.068 39 Y N 0.431 120.424 120.300 -0.511 0.000 2.406 39 Y HA 0.439 4.978 4.550 -0.020 0.000 0.340 39 Y C -0.132 175.395 175.900 -0.622 0.000 0.975 39 Y CA -0.437 57.355 58.100 -0.513 0.000 1.056 39 Y CB 1.751 40.115 38.460 -0.159 0.000 1.210 39 Y HN 0.277 nan 8.280 nan 0.000 0.448 40 Y N 2.520 122.654 120.300 -0.276 0.000 2.420 40 Y HA 0.700 5.239 4.550 -0.019 0.000 0.334 40 Y C -0.917 174.531 175.900 -0.754 0.000 1.094 40 Y CA -1.174 56.752 58.100 -0.290 0.000 1.126 40 Y CB 1.453 39.824 38.460 -0.147 0.000 1.217 40 Y HN 0.386 nan 8.280 nan 0.000 0.462 41 F N 0.316 120.324 119.950 0.097 0.000 2.569 41 F HA 0.596 5.111 4.527 -0.020 0.000 0.312 41 F C -0.379 175.215 175.800 -0.344 0.000 1.109 41 F CA -0.919 56.914 58.000 -0.278 0.000 0.919 41 F CB 2.471 41.219 39.000 -0.421 0.000 1.211 41 F HN 0.397 nan 8.300 nan 0.000 0.446 42 T N -1.189 113.112 114.554 -0.422 0.000 2.909 42 T HA 0.664 5.002 4.350 -0.020 0.000 0.299 42 T C -1.489 173.049 174.700 -0.270 0.000 1.073 42 T CA -0.744 61.279 62.100 -0.128 0.000 0.999 42 T CB 1.792 70.667 68.868 0.011 0.000 1.098 42 T HN 0.605 nan 8.240 nan 0.000 0.477 43 W N 0.378 121.752 121.300 0.122 0.000 3.107 43 W HA 0.510 5.158 4.660 -0.021 0.000 0.331 43 W C 0.837 177.363 176.519 0.011 0.000 1.204 43 W CA -0.256 57.129 57.345 0.066 0.000 1.184 43 W CB 1.723 31.228 29.460 0.076 0.000 1.421 43 W HN 1.374 nan 8.180 nan 0.000 0.544 44 G N 1.226 110.102 108.800 0.128 0.000 2.575 44 G HA2 -0.308 3.640 3.960 -0.020 0.000 0.267 44 G HA3 -0.308 3.640 3.960 -0.020 0.000 0.267 44 G C -1.497 173.175 174.900 -0.380 0.000 1.264 44 G CA -0.009 45.013 45.100 -0.131 0.000 0.935 44 G HN 0.497 nan 8.290 nan 0.000 0.568 45 Y N -0.227 120.165 120.300 0.154 0.000 2.446 45 Y HA 0.633 5.173 4.550 -0.017 0.000 0.338 45 Y C 1.298 177.312 175.900 0.190 0.000 1.055 45 Y CA -0.010 58.176 58.100 0.143 0.000 1.101 45 Y CB 1.982 40.494 38.460 0.087 0.000 1.221 45 Y HN 0.810 nan 8.280 nan 0.000 0.460 46 A N 0.302 123.317 122.820 0.325 0.000 2.063 46 A HA 0.094 4.402 4.320 -0.020 0.000 0.211 46 A C -0.050 177.757 177.584 0.372 0.000 1.177 46 A CA 0.794 52.985 52.037 0.257 0.000 0.759 46 A CB 0.232 19.306 19.000 0.123 0.000 0.857 46 A HN 0.638 nan 8.150 nan 0.000 0.468 47 D N -0.664 119.975 120.400 0.399 0.000 2.386 47 D HA 0.357 4.985 4.640 -0.020 0.000 0.247 47 D C 0.578 177.041 176.300 0.272 0.000 1.336 47 D CA -0.406 53.855 54.000 0.436 0.000 0.976 47 D CB 0.648 41.678 40.800 0.384 0.000 1.257 47 D HN 0.132 nan 8.370 nan 0.000 0.570 48 I N 1.953 122.622 120.570 0.165 0.000 2.286 48 I HA -0.225 3.933 4.170 -0.020 0.000 0.248 48 I C 2.353 178.368 176.117 -0.170 0.000 1.115 48 I CA 1.180 62.376 61.300 -0.174 0.000 1.392 48 I CB -0.022 37.785 38.000 -0.322 0.000 1.065 48 I HN 0.397 nan 8.210 nan 0.000 0.418 49 A N 1.027 123.824 122.820 -0.039 0.000 1.873 49 A HA -0.176 4.132 4.320 -0.020 0.000 0.215 49 A C 2.466 180.040 177.584 -0.017 0.000 1.186 49 A CA 2.152 54.161 52.037 -0.046 0.000 0.616 49 A CB -0.775 18.204 19.000 -0.035 0.000 0.823 49 A HN 0.373 nan 8.150 nan 0.000 0.442 50 K N -0.404 120.025 120.400 0.048 0.000 2.458 50 K HA 0.259 4.567 4.320 -0.020 0.000 0.194 50 K C 0.721 177.369 176.600 0.079 0.000 1.024 50 K CA 0.851 57.179 56.287 0.068 0.000 1.108 50 K CB -0.717 31.851 32.500 0.112 0.000 0.846 50 K HN 0.489 nan 8.250 nan 0.000 0.518 51 K N 1.281 121.708 120.400 0.044 0.000 3.071 51 K HA -0.144 4.165 4.320 -0.020 0.000 0.262 51 K C -0.525 176.263 176.600 0.314 0.000 0.977 51 K CA 0.799 57.151 56.287 0.110 0.000 0.721 51 K CB -1.509 31.038 32.500 0.078 0.000 1.293 51 K HN 0.590 nan 8.250 nan 0.000 0.475 52 Q N 0.418 120.402 119.800 0.307 0.000 2.294 52 Q HA 0.245 4.573 4.340 -0.020 0.000 0.257 52 Q C -2.099 174.061 176.000 0.266 0.000 0.955 52 Q CA -2.012 53.935 55.803 0.242 0.000 0.936 52 Q CB 0.917 29.766 28.738 0.184 0.000 1.188 52 Q HN 0.133 nan 8.270 nan 0.000 0.420 53 P HA 0.140 nan 4.420 nan 0.000 0.276 53 P C -0.307 177.029 177.300 0.059 0.000 1.252 53 P CA -0.443 62.665 63.100 0.014 0.000 0.802 53 P CB 0.943 32.623 31.700 -0.032 0.000 1.035 54 V N 1.821 121.776 119.914 0.067 0.000 2.530 54 V HA 0.319 4.428 4.120 -0.020 0.000 0.282 54 V C 1.134 177.293 176.094 0.108 0.000 1.048 54 V CA 0.477 62.868 62.300 0.151 0.000 0.997 54 V CB 0.558 32.560 31.823 0.297 0.000 0.987 54 V HN 0.883 nan 8.190 nan 0.000 0.477 55 T N 1.444 116.057 114.554 0.098 0.000 2.742 55 T HA 0.356 4.694 4.350 -0.020 0.000 0.282 55 T C 0.391 175.114 174.700 0.039 0.000 1.025 55 T CA -0.705 61.419 62.100 0.040 0.000 1.020 55 T CB 1.618 70.486 68.868 -0.000 0.000 1.317 55 T HN 0.396 nan 8.240 nan 0.000 0.538 56 Q N -0.410 119.357 119.800 -0.055 0.000 2.515 56 Q HA 0.052 4.380 4.340 -0.020 0.000 0.212 56 Q C 1.248 177.172 176.000 -0.126 0.000 0.970 56 Q CA 0.807 56.523 55.803 -0.146 0.000 0.941 56 Q CB -0.050 28.494 28.738 -0.324 0.000 0.998 56 Q HN 0.533 nan 8.270 nan 0.000 0.518 57 Q N -1.014 118.737 119.800 -0.082 0.000 2.247 57 Q HA 0.101 4.429 4.340 -0.020 0.000 0.211 57 Q C -0.164 175.814 176.000 -0.037 0.000 0.861 57 Q CA 0.197 55.934 55.803 -0.110 0.000 0.949 57 Q CB 1.139 29.796 28.738 -0.135 0.000 1.115 57 Q HN 0.067 nan 8.270 nan 0.000 0.507 58 T N 1.019 115.584 114.554 0.018 0.000 2.916 58 T HA 0.208 4.546 4.350 -0.020 0.000 0.303 58 T C -0.078 174.612 174.700 -0.017 0.000 1.025 58 T CA 0.126 62.211 62.100 -0.024 0.000 1.142 58 T CB 0.345 69.174 68.868 -0.065 0.000 0.947 58 T HN 0.131 nan 8.240 nan 0.000 0.544 59 L N 3.439 124.611 121.223 -0.084 0.000 2.289 59 L HA 0.558 4.886 4.340 -0.020 0.000 0.285 59 L C -0.651 176.145 176.870 -0.124 0.000 1.049 59 L CA -0.583 54.233 54.840 -0.042 0.000 0.804 59 L CB 0.690 42.677 42.059 -0.121 0.000 1.195 59 L HN 0.554 nan 8.230 nan 0.000 0.428 60 F N 0.622 120.601 119.950 0.049 0.000 2.546 60 F HA 0.367 4.883 4.527 -0.018 0.000 0.320 60 F C 0.348 175.948 175.800 -0.334 0.000 1.076 60 F CA -0.806 57.199 58.000 0.007 0.000 0.928 60 F CB 1.632 40.777 39.000 0.241 0.000 1.189 60 F HN 0.372 nan 8.300 nan 0.000 0.465 61 E N 2.319 122.055 120.200 -0.773 0.000 2.290 61 E HA 0.183 4.522 4.350 -0.020 0.000 0.277 61 E C 0.463 177.015 176.600 -0.079 0.000 1.035 61 E CA -0.032 56.076 56.400 -0.487 0.000 0.873 61 E CB 0.816 30.107 29.700 -0.680 0.000 1.029 61 E HN 0.614 nan 8.360 nan 0.000 0.419 62 L N 2.958 124.200 121.223 0.031 0.000 2.446 62 L HA 0.104 4.432 4.340 -0.020 0.000 0.219 62 L C 1.391 178.369 176.870 0.179 0.000 1.116 62 L CA 0.419 55.342 54.840 0.139 0.000 0.844 62 L CB -0.753 41.394 42.059 0.146 0.000 0.970 62 L HN 0.900 nan 8.230 nan 0.000 0.457 63 G N 0.442 109.347 108.800 0.175 0.000 2.596 63 G HA2 -0.382 3.567 3.960 -0.020 0.000 0.295 63 G HA3 -0.382 3.567 3.960 -0.020 0.000 0.295 63 G C 0.771 175.822 174.900 0.250 0.000 1.240 63 G CA 0.336 45.569 45.100 0.222 0.000 0.985 63 G HN 0.205 nan 8.290 nan 0.000 0.555 64 S N -0.117 115.732 115.700 0.249 0.000 2.595 64 S HA 0.069 4.527 4.470 -0.020 0.000 0.235 64 S C 2.284 177.017 174.600 0.222 0.000 0.974 64 S CA 1.111 59.471 58.200 0.266 0.000 0.942 64 S CB -0.055 63.345 63.200 0.334 0.000 0.766 64 S HN 0.722 nan 8.310 nan 0.000 0.536 65 V N 1.505 121.540 119.914 0.202 0.000 2.913 65 V HA -0.119 3.990 4.120 -0.020 0.000 0.260 65 V C 2.107 178.318 176.094 0.194 0.000 1.098 65 V CA 1.360 63.757 62.300 0.162 0.000 1.121 65 V CB -0.729 31.215 31.823 0.202 0.000 0.714 65 V HN 0.458 nan 8.190 nan 0.000 0.487 66 S N -0.135 115.713 115.700 0.247 0.000 2.400 66 S HA -0.223 4.235 4.470 -0.020 0.000 0.232 66 S C 1.924 176.685 174.600 0.268 0.000 1.025 66 S CA 1.270 59.655 58.200 0.309 0.000 0.993 66 S CB -0.254 63.055 63.200 0.180 0.000 0.808 66 S HN 0.633 nan 8.310 nan 0.000 0.478 67 K N 0.945 121.452 120.400 0.178 0.000 2.211 67 K HA -0.110 4.198 4.320 -0.020 0.000 0.204 67 K C 2.450 179.075 176.600 0.041 0.000 1.047 67 K CA 1.608 57.980 56.287 0.142 0.000 0.935 67 K CB -0.481 32.130 32.500 0.186 0.000 0.728 67 K HN 0.621 nan 8.250 nan 0.000 0.452 68 T N -1.290 113.183 114.554 -0.136 0.000 2.867 68 T HA -0.097 4.241 4.350 -0.020 0.000 0.268 68 T C 1.728 176.379 174.700 -0.083 0.000 1.057 68 T CA 0.784 62.597 62.100 -0.478 0.000 1.136 68 T CB -0.321 67.788 68.868 -1.265 0.000 0.874 68 T HN 0.005 nan 8.240 nan 0.000 0.466 69 F N 2.155 122.130 119.950 0.042 0.000 2.113 69 F HA 0.062 4.577 4.527 -0.019 0.000 0.297 69 F C 3.021 178.864 175.800 0.072 0.000 1.103 69 F CA 1.354 59.345 58.000 -0.016 0.000 1.248 69 F CB -1.103 37.780 39.000 -0.195 0.000 0.999 69 F HN 0.129 nan 8.300 nan 0.000 0.475 70 T N -0.626 114.115 114.554 0.312 0.000 2.788 70 T HA -0.133 4.205 4.350 -0.020 0.000 0.268 70 T C 2.335 177.219 174.700 0.307 0.000 1.044 70 T CA 1.409 63.708 62.100 0.331 0.000 1.139 70 T CB -0.990 68.074 68.868 0.326 0.000 0.867 70 T HN 0.436 nan 8.240 nan 0.000 0.454 71 G N 0.754 109.691 108.800 0.229 0.000 2.422 71 G HA2 -0.144 3.804 3.960 -0.020 0.000 0.218 71 G HA3 -0.144 3.804 3.960 -0.020 0.000 0.218 71 G C 1.676 176.722 174.900 0.244 0.000 1.146 71 G CA 0.683 45.908 45.100 0.209 0.000 0.769 71 G HN 0.436 nan 8.290 nan 0.000 0.547 72 V N 0.511 120.577 119.914 0.253 0.000 2.453 72 V HA -0.065 4.043 4.120 -0.020 0.000 0.247 72 V C 2.631 178.842 176.094 0.195 0.000 1.048 72 V CA 1.405 63.867 62.300 0.270 0.000 1.049 72 V CB -0.201 31.871 31.823 0.414 0.000 0.672 72 V HN 0.349 nan 8.190 nan 0.000 0.457 73 L N 1.377 122.690 121.223 0.151 0.000 2.046 73 L HA -0.018 4.310 4.340 -0.020 0.000 0.208 73 L C 2.330 179.221 176.870 0.035 0.000 1.077 73 L CA 2.467 57.321 54.840 0.023 0.000 0.747 73 L CB -1.272 40.721 42.059 -0.109 0.000 0.896 73 L HN 0.264 nan 8.230 nan 0.000 0.432 74 G N -1.124 107.758 108.800 0.136 0.000 2.418 74 G HA2 -0.209 3.740 3.960 -0.020 0.000 0.217 74 G HA3 -0.209 3.740 3.960 -0.020 0.000 0.217 74 G C 1.517 176.526 174.900 0.182 0.000 1.158 74 G CA 0.551 45.746 45.100 0.158 0.000 0.771 74 G HN 0.594 nan 8.290 nan 0.000 0.545 75 G N 0.512 109.431 108.800 0.198 0.000 2.432 75 G HA2 -0.192 3.756 3.960 -0.020 0.000 0.219 75 G HA3 -0.192 3.756 3.960 -0.020 0.000 0.219 75 G C 1.423 176.383 174.900 0.101 0.000 1.135 75 G CA 1.338 46.532 45.100 0.157 0.000 0.767 75 G HN 0.532 nan 8.290 nan 0.000 0.550 76 D N 0.461 120.908 120.400 0.078 0.000 2.149 76 D HA 0.095 4.723 4.640 -0.020 0.000 0.201 76 D C 2.621 178.929 176.300 0.013 0.000 0.972 76 D CA 1.244 55.269 54.000 0.040 0.000 0.835 76 D CB -0.238 40.576 40.800 0.024 0.000 0.966 76 D HN 0.213 nan 8.370 nan 0.000 0.476 77 A N 0.001 122.817 122.820 -0.007 0.000 1.972 77 A HA -0.071 4.237 4.320 -0.020 0.000 0.219 77 A C 2.272 179.853 177.584 -0.005 0.000 1.169 77 A CA 0.909 52.926 52.037 -0.034 0.000 0.635 77 A CB -0.682 18.263 19.000 -0.092 0.000 0.810 77 A HN 0.397 nan 8.150 nan 0.000 0.446 78 I N -0.477 120.109 120.570 0.027 0.000 2.286 78 I HA -0.206 3.952 4.170 -0.020 0.000 0.245 78 I C 2.913 179.055 176.117 0.042 0.000 1.104 78 I CA 0.947 62.275 61.300 0.047 0.000 1.397 78 I CB -0.254 37.794 38.000 0.080 0.000 1.072 78 I HN 0.325 nan 8.210 nan 0.000 0.417 79 A N 0.668 123.513 122.820 0.041 0.000 1.972 79 A HA -0.182 4.126 4.320 -0.020 0.000 0.219 79 A C 2.303 179.900 177.584 0.020 0.000 1.169 79 A CA 1.407 53.464 52.037 0.033 0.000 0.635 79 A CB -0.543 18.477 19.000 0.033 0.000 0.810 79 A HN 0.332 nan 8.150 nan 0.000 0.446 80 R N -1.576 118.932 120.500 0.013 0.000 2.276 80 R HA 0.135 4.463 4.340 -0.020 0.000 0.203 80 R C 1.339 177.646 176.300 0.010 0.000 1.017 80 R CA 0.565 56.667 56.100 0.005 0.000 1.010 80 R CB -0.162 30.133 30.300 -0.008 0.000 0.900 80 R HN 0.701 nan 8.270 nan 0.000 0.469 81 G N 0.961 109.773 108.800 0.020 0.000 2.143 81 G HA2 -0.307 3.641 3.960 -0.020 0.000 0.248 81 G HA3 -0.307 3.641 3.960 -0.020 0.000 0.248 81 G C 0.500 175.420 174.900 0.034 0.000 0.991 81 G CA 0.515 45.632 45.100 0.028 0.000 0.689 81 G HN 0.446 nan 8.290 nan 0.000 0.522 82 E N -0.613 119.602 120.200 0.025 0.000 2.230 82 E HA 0.262 4.600 4.350 -0.020 0.000 0.192 82 E C 1.486 178.130 176.600 0.074 0.000 0.987 82 E CA 1.121 57.540 56.400 0.033 0.000 0.841 82 E CB 0.201 29.898 29.700 -0.004 0.000 0.783 82 E HN 0.913 nan 8.360 nan 0.000 0.481 83 I N -4.529 116.071 120.570 0.050 0.000 3.191 83 I HA 0.709 4.867 4.170 -0.020 0.000 0.313 83 I C -0.983 175.188 176.117 0.089 0.000 1.193 83 I CA -1.280 60.064 61.300 0.074 0.000 0.968 83 I CB 1.999 39.899 38.000 -0.168 0.000 1.262 83 I HN -0.346 nan 8.210 nan 0.000 0.456 84 K N 2.509 122.990 120.400 0.135 0.000 2.422 84 K HA 0.665 4.973 4.320 -0.020 0.000 0.251 84 K C -0.423 176.247 176.600 0.118 0.000 0.933 84 K CA -0.636 55.722 56.287 0.118 0.000 0.798 84 K CB 1.552 34.126 32.500 0.124 0.000 1.238 84 K HN 0.807 nan 8.250 nan 0.000 0.428 85 L N 1.072 122.351 121.223 0.093 0.000 2.376 85 L HA -0.073 4.256 4.340 -0.020 0.000 0.219 85 L C 2.215 179.116 176.870 0.052 0.000 1.133 85 L CA 1.684 56.566 54.840 0.070 0.000 0.816 85 L CB 0.190 42.254 42.059 0.009 0.000 0.933 85 L HN 0.867 nan 8.230 nan 0.000 0.449 86 S N -2.824 112.917 115.700 0.069 0.000 2.593 86 S HA 0.042 4.500 4.470 -0.020 0.000 0.217 86 S C 0.510 175.168 174.600 0.098 0.000 0.966 86 S CA -0.365 57.872 58.200 0.061 0.000 0.914 86 S CB -0.288 62.947 63.200 0.059 0.000 0.776 86 S HN 0.202 nan 8.310 nan 0.000 0.523 87 D N 4.092 124.582 120.400 0.150 0.000 2.345 87 D HA 0.314 4.942 4.640 -0.020 0.000 0.247 87 D C -2.440 173.994 176.300 0.224 0.000 1.108 87 D CA -1.557 52.565 54.000 0.203 0.000 0.894 87 D CB 0.969 41.983 40.800 0.355 0.000 1.203 87 D HN 0.188 nan 8.370 nan 0.000 0.430 88 P HA 0.059 nan 4.420 nan 0.000 0.275 88 P C 0.562 178.029 177.300 0.279 0.000 1.228 88 P CA -0.253 62.979 63.100 0.221 0.000 0.786 88 P CB 0.766 32.568 31.700 0.170 0.000 0.927 89 T N 0.620 115.366 114.554 0.320 0.000 2.803 89 T HA -0.138 4.201 4.350 -0.020 0.000 0.269 89 T C 1.691 176.535 174.700 0.240 0.000 1.052 89 T CA 2.460 64.749 62.100 0.314 0.000 1.136 89 T CB -1.013 68.048 68.868 0.322 0.000 0.864 89 T HN 0.653 nan 8.240 nan 0.000 0.467 90 T N 0.410 115.069 114.554 0.174 0.000 3.007 90 T HA -0.013 4.325 4.350 -0.020 0.000 0.270 90 T C 1.717 176.441 174.700 0.040 0.000 1.107 90 T CA 0.934 63.086 62.100 0.086 0.000 1.118 90 T CB -0.263 68.649 68.868 0.074 0.000 0.889 90 T HN 0.414 nan 8.240 nan 0.000 0.506 91 K N 0.018 120.413 120.400 -0.010 0.000 2.283 91 K HA -0.060 4.248 4.320 -0.020 0.000 0.202 91 K C 0.857 177.180 176.600 -0.461 0.000 1.048 91 K CA 0.930 57.062 56.287 -0.260 0.000 0.948 91 K CB -0.096 32.164 32.500 -0.401 0.000 0.742 91 K HN 0.562 nan 8.250 nan 0.000 0.458 92 Y N -2.427 117.902 120.300 0.048 0.000 2.445 92 Y HA 0.144 4.682 4.550 -0.020 0.000 0.247 92 Y C 0.076 176.018 175.900 0.069 0.000 1.129 92 Y CA -0.664 57.446 58.100 0.017 0.000 1.251 92 Y CB 0.713 39.151 38.460 -0.037 0.000 1.176 92 Y HN 0.104 nan 8.280 nan 0.000 0.522 93 W N 3.325 124.615 121.300 -0.015 0.000 1.851 93 W HA 0.378 5.026 4.660 -0.020 0.000 0.303 93 W C -2.363 174.097 176.519 -0.098 0.000 0.969 93 W CA -3.459 53.836 57.345 -0.083 0.000 1.537 93 W CB 0.785 30.143 29.460 -0.170 0.000 1.682 93 W HN -0.157 nan 8.180 nan 0.000 0.367 94 P HA -0.245 nan 4.420 nan 0.000 0.217 94 P C 0.853 178.117 177.300 -0.059 0.000 1.148 94 P CA 1.906 65.020 63.100 0.023 0.000 0.834 94 P CB 0.445 32.162 31.700 0.029 0.000 0.783 95 E N -1.006 119.132 120.200 -0.103 0.000 2.472 95 E HA -0.055 4.284 4.350 -0.020 0.000 0.200 95 E C 0.545 176.896 176.600 -0.415 0.000 1.046 95 E CA 0.202 56.465 56.400 -0.228 0.000 0.871 95 E CB -0.706 28.871 29.700 -0.206 0.000 0.806 95 E HN 0.115 nan 8.360 nan 0.000 0.533 96 L N 1.679 122.589 121.223 -0.521 0.000 2.384 96 L HA 0.056 4.384 4.340 -0.020 0.000 0.258 96 L C 1.223 177.954 176.870 -0.231 0.000 1.266 96 L CA 0.492 54.985 54.840 -0.578 0.000 1.162 96 L CB -0.444 41.153 42.059 -0.771 0.000 1.375 96 L HN 0.110 nan 8.230 nan 0.000 0.420 97 T N -0.991 113.476 114.554 -0.145 0.000 2.978 97 T HA 0.144 4.482 4.350 -0.020 0.000 0.262 97 T C 1.052 175.784 174.700 0.052 0.000 1.063 97 T CA 0.307 62.388 62.100 -0.032 0.000 1.140 97 T CB -0.123 68.723 68.868 -0.036 0.000 0.886 97 T HN 0.507 nan 8.240 nan 0.000 0.470 98 A N 1.889 124.768 122.820 0.099 0.000 2.591 98 A HA 0.437 4.745 4.320 -0.020 0.000 0.244 98 A C 1.784 179.491 177.584 0.204 0.000 1.031 98 A CA 0.646 52.787 52.037 0.174 0.000 0.767 98 A CB -0.400 18.773 19.000 0.288 0.000 0.942 98 A HN 0.757 nan 8.150 nan 0.000 0.514 99 K N 2.152 122.612 120.400 0.100 0.000 2.209 99 K HA -0.201 4.107 4.320 -0.020 0.000 0.204 99 K C 1.635 178.266 176.600 0.052 0.000 1.048 99 K CA 2.198 58.529 56.287 0.073 0.000 0.940 99 K CB -0.901 31.615 32.500 0.027 0.000 0.729 99 K HN 0.992 nan 8.250 nan 0.000 0.451 100 Q N -1.643 118.150 119.800 -0.011 0.000 2.364 100 Q HA -0.092 4.237 4.340 -0.020 0.000 0.209 100 Q C 1.484 177.376 176.000 -0.180 0.000 0.977 100 Q CA 1.289 56.997 55.803 -0.159 0.000 0.885 100 Q CB -0.389 28.147 28.738 -0.336 0.000 0.941 100 Q HN 0.805 nan 8.270 nan 0.000 0.464 101 W N 1.378 122.729 121.300 0.084 0.000 3.180 101 W HA 0.166 4.814 4.660 -0.020 0.000 0.254 101 W C 1.471 178.060 176.519 0.117 0.000 1.318 101 W CA -0.312 57.112 57.345 0.133 0.000 1.608 101 W CB -0.083 29.439 29.460 0.104 0.000 1.124 101 W HN 0.247 nan 8.180 nan 0.000 0.694 102 N N 0.439 119.268 118.700 0.214 0.000 2.081 102 N HA -0.199 4.529 4.740 -0.020 0.000 0.193 102 N C 1.524 177.146 175.510 0.187 0.000 1.015 102 N CA 2.209 55.358 53.050 0.165 0.000 0.891 102 N CB -0.860 37.685 38.487 0.096 0.000 1.076 102 N HN 0.172 nan 8.380 nan 0.000 0.607 103 G N 0.505 109.404 108.800 0.165 0.000 3.678 103 G HA2 0.368 4.316 3.960 -0.020 0.000 0.287 103 G HA3 0.368 4.316 3.960 -0.020 0.000 0.287 103 G C 0.081 175.163 174.900 0.304 0.000 1.280 103 G CA -0.301 44.922 45.100 0.205 0.000 1.118 103 G HN 0.259 nan 8.290 nan 0.000 0.563 104 I N 2.644 123.420 120.570 0.343 0.000 2.297 104 I HA 0.209 4.367 4.170 -0.020 0.000 0.291 104 I C 0.862 177.257 176.117 0.465 0.000 1.033 104 I CA -0.484 61.105 61.300 0.483 0.000 1.253 104 I CB 1.229 39.450 38.000 0.369 0.000 1.396 104 I HN 0.131 nan 8.210 nan 0.000 0.476 105 T N 2.902 117.690 114.554 0.391 0.000 2.881 105 T HA 0.409 4.747 4.350 -0.020 0.000 0.278 105 T C 1.270 176.064 174.700 0.157 0.000 0.982 105 T CA -0.814 61.380 62.100 0.157 0.000 0.989 105 T CB 1.434 70.267 68.868 -0.058 0.000 1.058 105 T HN 0.412 nan 8.240 nan 0.000 0.529 106 L N 0.340 121.659 121.223 0.159 0.000 2.131 106 L HA -0.027 4.301 4.340 -0.020 0.000 0.210 106 L C 2.516 179.433 176.870 0.078 0.000 1.092 106 L CA 0.884 55.851 54.840 0.211 0.000 0.759 106 L CB -0.719 41.476 42.059 0.227 0.000 0.903 106 L HN 0.629 nan 8.230 nan 0.000 0.435 107 L N -0.754 120.437 121.223 -0.052 0.000 2.017 107 L HA -0.238 4.090 4.340 -0.020 0.000 0.208 107 L C 2.706 179.565 176.870 -0.019 0.000 1.073 107 L CA 1.845 56.596 54.840 -0.149 0.000 0.745 107 L CB -0.695 41.275 42.059 -0.148 0.000 0.894 107 L HN 0.231 nan 8.230 nan 0.000 0.432 108 H N -0.262 118.898 119.070 0.150 0.000 2.352 108 H HA -0.137 4.407 4.556 -0.020 0.000 0.299 108 H C 2.393 177.745 175.328 0.040 0.000 1.097 108 H CA 2.002 58.129 56.048 0.132 0.000 1.311 108 H CB -0.524 29.332 29.762 0.157 0.000 1.377 108 H HN 0.372 nan 8.280 nan 0.000 0.504 109 L N 0.003 121.333 121.223 0.178 0.000 1.994 109 L HA -0.135 4.194 4.340 -0.020 0.000 0.208 109 L C 2.806 179.616 176.870 -0.099 0.000 1.071 109 L CA 1.096 56.005 54.840 0.116 0.000 0.745 109 L CB -0.584 41.610 42.059 0.225 0.000 0.892 109 L HN 0.227 nan 8.230 nan 0.000 0.431 110 A N -0.359 122.248 122.820 -0.356 0.000 2.019 110 A HA -0.171 4.138 4.320 -0.020 0.000 0.219 110 A C 2.050 179.220 177.584 -0.691 0.000 1.164 110 A CA 2.048 53.607 52.037 -0.797 0.000 0.644 110 A CB -0.706 17.355 19.000 -1.565 0.000 0.805 110 A HN 0.544 nan 8.150 nan 0.000 0.449 111 T N -6.245 108.040 114.554 -0.447 0.000 3.134 111 T HA 0.319 4.657 4.350 -0.020 0.000 0.260 111 T C 0.369 174.901 174.700 -0.281 0.000 1.027 111 T CA 0.294 62.170 62.100 -0.374 0.000 0.913 111 T CB -0.790 68.160 68.868 0.137 0.000 1.046 111 T HN 0.701 nan 8.240 nan 0.000 0.553 112 Y N 0.683 120.993 120.300 0.017 0.000 4.668 112 Y HA -0.284 4.254 4.550 -0.020 0.000 0.234 112 Y C 1.240 177.125 175.900 -0.024 0.000 1.056 112 Y CA 0.618 58.728 58.100 0.017 0.000 2.025 112 Y CB -2.914 35.579 38.460 0.056 0.000 1.613 112 Y HN 0.591 nan 8.280 nan 0.000 0.653 113 T N -3.718 110.844 114.554 0.013 0.000 3.243 113 T HA 0.675 5.013 4.350 -0.020 0.000 0.264 113 T C 1.346 176.016 174.700 -0.051 0.000 1.000 113 T CA 0.148 62.168 62.100 -0.133 0.000 0.901 113 T CB 0.762 69.287 68.868 -0.571 0.000 1.083 113 T HN 0.473 nan 8.240 nan 0.000 0.559 114 A N 1.309 124.174 122.820 0.075 0.000 2.066 114 A HA 0.553 4.861 4.320 -0.020 0.000 0.218 114 A C 1.922 179.595 177.584 0.149 0.000 1.157 114 A CA 0.723 52.805 52.037 0.075 0.000 0.670 114 A CB -0.754 18.281 19.000 0.058 0.000 0.804 114 A HN 1.455 nan 8.150 nan 0.000 0.453 115 G N -3.462 105.504 108.800 0.276 0.000 2.165 115 G HA2 0.414 4.362 3.960 -0.020 0.000 0.144 115 G HA3 0.414 4.362 3.960 -0.020 0.000 0.144 115 G C 0.984 176.088 174.900 0.341 0.000 1.049 115 G CA 0.414 45.750 45.100 0.393 0.000 0.741 115 G HN 1.943 nan 8.290 nan 0.000 0.493 116 G N -0.818 108.197 108.800 0.358 0.000 2.143 116 G HA2 -0.099 3.849 3.960 -0.020 0.000 0.175 116 G HA3 -0.099 3.849 3.960 -0.020 0.000 0.175 116 G C 0.459 175.508 174.900 0.249 0.000 1.004 116 G CA -0.033 45.121 45.100 0.090 0.000 0.671 116 G HN 1.190 nan 8.290 nan 0.000 0.512 117 L N 2.204 123.449 121.223 0.037 0.000 2.525 117 L HA 0.233 4.561 4.340 -0.020 0.000 0.278 117 L C -0.954 175.900 176.870 -0.027 0.000 1.218 117 L CA -1.194 53.428 54.840 -0.363 0.000 0.878 117 L CB 0.344 42.150 42.059 -0.422 0.000 1.127 117 L HN 0.061 nan 8.230 nan 0.000 0.492 118 P HA -0.071 nan 4.420 nan 0.000 0.269 118 P C 0.475 177.822 177.300 0.078 0.000 1.209 118 P CA -0.345 62.817 63.100 0.104 0.000 0.776 118 P CB 0.845 32.651 31.700 0.177 0.000 0.876 119 L N 1.955 123.216 121.223 0.062 0.000 2.079 119 L HA -0.122 4.206 4.340 -0.020 0.000 0.210 119 L C 0.768 177.647 176.870 0.014 0.000 1.081 119 L CA 2.026 56.879 54.840 0.021 0.000 0.752 119 L CB -0.611 41.475 42.059 0.046 0.000 0.896 119 L HN 0.415 nan 8.230 nan 0.000 0.433 120 Q N -1.026 118.790 119.800 0.026 0.000 2.377 120 Q HA 0.521 4.849 4.340 -0.020 0.000 0.271 120 Q C -1.099 174.869 176.000 -0.052 0.000 1.077 120 Q CA -0.850 54.953 55.803 0.000 0.000 0.820 120 Q CB 2.699 31.431 28.738 -0.011 0.000 1.347 120 Q HN -0.061 nan 8.270 nan 0.000 0.444 121 V N 3.427 123.265 119.914 -0.127 0.000 2.498 121 V HA 0.239 4.347 4.120 -0.020 0.000 0.279 121 V C -2.060 173.838 176.094 -0.327 0.000 1.048 121 V CA -1.553 60.503 62.300 -0.406 0.000 0.967 121 V CB 0.683 32.284 31.823 -0.370 0.000 0.988 121 V HN 0.682 nan 8.190 nan 0.000 0.473 122 P HA 0.148 nan 4.420 nan 0.000 0.265 122 P C 0.822 178.026 177.300 -0.160 0.000 1.187 122 P CA 0.742 63.718 63.100 -0.206 0.000 0.766 122 P CB 0.382 31.981 31.700 -0.168 0.000 0.820 123 D N 2.395 122.746 120.400 -0.081 0.000 2.265 123 D HA -0.183 4.446 4.640 -0.020 0.000 0.208 123 D C 1.325 177.598 176.300 -0.045 0.000 0.977 123 D CA 1.090 55.061 54.000 -0.049 0.000 0.871 123 D CB -0.438 40.350 40.800 -0.021 0.000 0.925 123 D HN 0.577 nan 8.370 nan 0.000 0.485 124 E N 0.171 120.341 120.200 -0.049 0.000 2.268 124 E HA -0.011 4.327 4.350 -0.020 0.000 0.195 124 E C 0.999 177.576 176.600 -0.038 0.000 0.995 124 E CA 0.250 56.632 56.400 -0.030 0.000 0.836 124 E CB -0.566 29.125 29.700 -0.015 0.000 0.763 124 E HN 0.429 nan 8.360 nan 0.000 0.491 125 V N 2.088 121.951 119.914 -0.086 0.000 2.381 125 V HA 0.210 4.318 4.120 -0.020 0.000 0.257 125 V C 1.291 177.355 176.094 -0.050 0.000 1.057 125 V CA 1.105 63.354 62.300 -0.084 0.000 1.013 125 V CB 0.338 32.036 31.823 -0.210 0.000 1.069 125 V HN 0.390 nan 8.190 nan 0.000 0.484 126 K N 2.665 123.057 120.400 -0.013 0.000 2.435 126 K HA 0.659 4.967 4.320 -0.020 0.000 0.199 126 K C 1.026 177.633 176.600 0.010 0.000 1.153 126 K CA 0.882 57.167 56.287 -0.004 0.000 0.974 126 K CB 0.169 32.670 32.500 0.001 0.000 0.997 126 K HN 0.783 nan 8.250 nan 0.000 0.547 127 S N -0.141 115.575 115.700 0.028 0.000 2.747 127 S HA 0.563 5.022 4.470 -0.020 0.000 0.300 127 S C 1.300 175.942 174.600 0.070 0.000 1.121 127 S CA 0.176 58.401 58.200 0.041 0.000 0.995 127 S CB 1.259 64.485 63.200 0.044 0.000 1.113 127 S HN 0.130 nan 8.310 nan 0.000 0.547 128 S N 0.802 116.548 115.700 0.076 0.000 2.406 128 S HA 0.043 4.501 4.470 -0.020 0.000 0.228 128 S C 2.496 177.211 174.600 0.191 0.000 1.020 128 S CA 1.497 59.769 58.200 0.120 0.000 0.965 128 S CB -0.576 62.674 63.200 0.084 0.000 0.798 128 S HN 0.991 nan 8.310 nan 0.000 0.488 129 S N 1.869 117.651 115.700 0.138 0.000 2.387 129 S HA -0.110 4.349 4.470 -0.020 0.000 0.226 129 S C 1.582 176.265 174.600 0.139 0.000 1.026 129 S CA 1.186 59.465 58.200 0.133 0.000 0.972 129 S CB -0.336 62.916 63.200 0.087 0.000 0.814 129 S HN 0.306 nan 8.310 nan 0.000 0.477 130 D N 0.773 121.245 120.400 0.121 0.000 2.117 130 D HA -0.066 4.562 4.640 -0.020 0.000 0.197 130 D C 1.855 178.262 176.300 0.178 0.000 0.987 130 D CA 0.752 54.821 54.000 0.114 0.000 0.829 130 D CB -0.236 40.603 40.800 0.065 0.000 0.961 130 D HN 0.365 nan 8.370 nan 0.000 0.460 131 L N 0.724 122.083 121.223 0.227 0.000 2.017 131 L HA -0.113 4.215 4.340 -0.020 0.000 0.208 131 L C 2.253 179.457 176.870 0.558 0.000 1.073 131 L CA 1.114 56.182 54.840 0.381 0.000 0.745 131 L CB -0.695 41.610 42.059 0.410 0.000 0.894 131 L HN 0.001 nan 8.230 nan 0.000 0.432 132 L N -0.616 120.877 121.223 0.450 0.000 2.017 132 L HA -0.211 4.117 4.340 -0.020 0.000 0.208 132 L C 2.679 179.603 176.870 0.090 0.000 1.073 132 L CA 1.725 56.663 54.840 0.164 0.000 0.745 132 L CB -0.578 41.528 42.059 0.078 0.000 0.894 132 L HN 0.191 nan 8.230 nan 0.000 0.432 133 R N -1.467 119.113 120.500 0.134 0.000 2.091 133 R HA -0.222 4.106 4.340 -0.020 0.000 0.238 133 R C 2.298 178.691 176.300 0.154 0.000 1.136 133 R CA 1.934 58.101 56.100 0.111 0.000 0.959 133 R CB -0.692 29.673 30.300 0.110 0.000 0.856 133 R HN 0.457 nan 8.270 nan 0.000 0.437 134 F N 0.392 120.367 119.950 0.041 0.000 2.095 134 F HA -0.273 4.243 4.527 -0.018 0.000 0.298 134 F C 1.666 177.483 175.800 0.029 0.000 1.104 134 F CA 1.531 59.516 58.000 -0.025 0.000 1.232 134 F CB -0.548 38.350 39.000 -0.168 0.000 0.987 134 F HN -0.027 nan 8.300 nan 0.000 0.475 135 Y N 0.396 120.680 120.300 -0.025 0.000 2.314 135 Y HA -0.134 4.404 4.550 -0.019 0.000 0.293 135 Y C 2.633 178.688 175.900 0.259 0.000 1.129 135 Y CA 1.407 59.520 58.100 0.021 0.000 1.201 135 Y CB -0.820 37.661 38.460 0.035 0.000 0.999 135 Y HN 0.141 nan 8.280 nan 0.000 0.541 136 Q N -0.054 119.874 119.800 0.214 0.000 2.119 136 Q HA -0.133 4.196 4.340 -0.020 0.000 0.201 136 Q C 1.282 177.387 176.000 0.175 0.000 0.972 136 Q CA 1.088 56.998 55.803 0.179 0.000 0.847 136 Q CB -0.257 28.496 28.738 0.025 0.000 0.903 136 Q HN 0.504 nan 8.270 nan 0.000 0.433 137 N N -0.668 118.096 118.700 0.106 0.000 2.412 137 N HA -0.053 4.675 4.740 -0.020 0.000 0.184 137 N C -0.024 175.500 175.510 0.023 0.000 1.101 137 N CA -0.030 53.049 53.050 0.049 0.000 0.881 137 N CB -0.070 38.441 38.487 0.041 0.000 0.969 137 N HN 0.215 nan 8.380 nan 0.000 0.459 138 W N 2.890 124.097 121.300 -0.154 0.000 2.308 138 W HA 0.297 4.945 4.660 -0.020 0.000 0.324 138 W C 0.115 176.527 176.519 -0.178 0.000 1.387 138 W CA -0.233 56.976 57.345 -0.227 0.000 1.250 138 W CB 0.032 29.305 29.460 -0.312 0.000 1.257 138 W HN -0.021 nan 8.180 nan 0.000 0.554 139 Q N 8.464 127.721 119.800 -0.904 0.000 2.372 139 Q HA 0.390 4.718 4.340 -0.020 0.000 0.259 139 Q C -2.443 172.713 176.000 -1.406 0.000 0.993 139 Q CA -2.053 53.180 55.803 -0.950 0.000 0.854 139 Q CB 0.153 28.593 28.738 -0.496 0.000 1.231 139 Q HN 0.513 nan 8.270 nan 0.000 0.462 140 P HA 0.229 nan 4.420 nan 0.000 0.267 140 P C 0.308 177.189 177.300 -0.700 0.000 1.200 140 P CA 0.590 62.936 63.100 -1.257 0.000 0.772 140 P CB 1.270 32.403 31.700 -0.946 0.000 0.855 141 A N 2.518 124.933 122.820 -0.675 0.000 2.044 141 A HA 0.157 4.465 4.320 -0.020 0.000 0.213 141 A C 0.307 177.476 177.584 -0.692 0.000 1.169 141 A CA 0.556 52.093 52.037 -0.833 0.000 0.724 141 A CB -0.093 18.085 19.000 -1.370 0.000 0.840 141 A HN 0.583 nan 8.150 nan 0.000 0.463 142 W N -2.343 118.907 121.300 -0.083 0.000 3.032 142 W HA 0.691 5.340 4.660 -0.020 0.000 0.341 142 W C 0.041 176.504 176.519 -0.092 0.000 1.202 142 W CA -1.375 55.926 57.345 -0.074 0.000 1.132 142 W CB 0.844 30.274 29.460 -0.050 0.000 1.465 142 W HN 0.143 nan 8.180 nan 0.000 0.576 143 A N 2.361 125.281 122.820 0.167 0.000 2.366 143 A HA 0.563 4.871 4.320 -0.020 0.000 0.249 143 A C -2.197 175.399 177.584 0.020 0.000 1.084 143 A CA -0.846 51.221 52.037 0.050 0.000 0.794 143 A CB -0.740 18.284 19.000 0.040 0.000 1.034 143 A HN 0.170 nan 8.150 nan 0.000 0.491 144 P HA 0.281 nan 4.420 nan 0.000 0.269 144 P C 0.847 177.964 177.300 -0.305 0.000 1.215 144 P CA 1.485 64.395 63.100 -0.316 0.000 0.780 144 P CB 0.451 31.849 31.700 -0.503 0.000 0.898 145 G N 1.067 109.613 108.800 -0.423 0.000 2.225 145 G HA2 -0.282 3.666 3.960 -0.020 0.000 0.267 145 G HA3 -0.282 3.666 3.960 -0.020 0.000 0.267 145 G C 0.676 175.481 174.900 -0.158 0.000 1.024 145 G CA 0.884 45.868 45.100 -0.193 0.000 0.784 145 G HN 0.734 nan 8.290 nan 0.000 0.507 146 T N -4.837 109.603 114.554 -0.189 0.000 2.987 146 T HA 0.495 4.834 4.350 -0.020 0.000 0.248 146 T C 0.644 175.173 174.700 -0.285 0.000 0.997 146 T CA 1.128 63.136 62.100 -0.153 0.000 1.013 146 T CB 0.687 69.504 68.868 -0.085 0.000 1.077 146 T HN 0.494 nan 8.240 nan 0.000 0.483 147 Q N 0.590 120.173 119.800 -0.362 0.000 2.389 147 Q HA 0.558 4.886 4.340 -0.020 0.000 0.277 147 Q C -1.358 174.445 176.000 -0.329 0.000 1.082 147 Q CA -0.843 54.649 55.803 -0.519 0.000 0.810 147 Q CB 2.473 30.474 28.738 -1.228 0.000 1.374 147 Q HN 0.331 nan 8.270 nan 0.000 0.422 148 R N 3.083 123.431 120.500 -0.254 0.000 2.338 148 R HA 0.598 4.927 4.340 -0.020 0.000 0.317 148 R C -1.725 174.592 176.300 0.028 0.000 0.968 148 R CA -0.595 55.460 56.100 -0.075 0.000 0.849 148 R CB 0.706 30.982 30.300 -0.040 0.000 1.128 148 R HN 0.587 nan 8.270 nan 0.000 0.448 149 L N 5.948 127.265 121.223 0.157 0.000 2.485 149 L HA 0.249 4.578 4.340 -0.020 0.000 0.260 149 L C -1.317 175.613 176.870 0.101 0.000 0.998 149 L CA -0.640 54.312 54.840 0.187 0.000 0.883 149 L CB 0.955 43.225 42.059 0.351 0.000 1.196 149 L HN 0.651 nan 8.230 nan 0.000 0.443 150 Y N 4.607 124.785 120.300 -0.204 0.000 2.916 150 Y HA 0.273 4.811 4.550 -0.020 0.000 0.344 150 Y C 0.111 175.853 175.900 -0.263 0.000 1.282 150 Y CA 0.943 58.710 58.100 -0.555 0.000 1.604 150 Y CB 0.325 38.543 38.460 -0.404 0.000 1.207 150 Y HN 0.786 nan 8.280 nan 0.000 0.561 151 A N 5.605 128.081 122.820 -0.574 0.000 2.488 151 A HA 0.310 4.618 4.320 -0.020 0.000 0.295 151 A C -0.070 177.440 177.584 -0.124 0.000 1.045 151 A CA -0.939 50.966 52.037 -0.221 0.000 0.703 151 A CB 1.014 20.026 19.000 0.022 0.000 1.271 151 A HN 0.774 nan 8.150 nan 0.000 0.400 152 N N 1.028 119.666 118.700 -0.104 0.000 2.188 152 N HA -0.142 4.586 4.740 -0.020 0.000 0.184 152 N C 2.063 177.628 175.510 0.092 0.000 1.018 152 N CA 2.005 55.065 53.050 0.016 0.000 0.858 152 N CB -0.122 38.419 38.487 0.089 0.000 0.989 152 N HN 0.824 nan 8.380 nan 0.000 0.426 153 S N -1.143 114.628 115.700 0.118 0.000 2.474 153 S HA 0.014 4.472 4.470 -0.020 0.000 0.235 153 S C 1.993 176.764 174.600 0.284 0.000 0.997 153 S CA 1.087 59.428 58.200 0.234 0.000 0.949 153 S CB -0.095 63.259 63.200 0.257 0.000 0.766 153 S HN 0.193 nan 8.310 nan 0.000 0.517 154 S N 1.117 116.932 115.700 0.192 0.000 2.324 154 S HA 0.227 4.685 4.470 -0.020 0.000 0.210 154 S C 1.631 176.318 174.600 0.144 0.000 1.027 154 S CA 0.483 58.789 58.200 0.176 0.000 0.945 154 S CB -0.541 62.782 63.200 0.204 0.000 0.908 154 S HN 0.525 nan 8.310 nan 0.000 0.496 155 I N 1.584 122.230 120.570 0.126 0.000 2.493 155 I HA 0.033 4.191 4.170 -0.020 0.000 0.254 155 I C 2.060 178.246 176.117 0.116 0.000 1.160 155 I CA 1.340 62.691 61.300 0.084 0.000 1.445 155 I CB -0.551 37.484 38.000 0.059 0.000 1.086 155 I HN 0.434 nan 8.210 nan 0.000 0.433 156 G N 0.672 109.517 108.800 0.074 0.000 2.421 156 G HA2 -0.285 3.663 3.960 -0.020 0.000 0.216 156 G HA3 -0.285 3.663 3.960 -0.020 0.000 0.216 156 G C 1.558 176.429 174.900 -0.049 0.000 1.171 156 G CA 0.978 46.064 45.100 -0.023 0.000 0.775 156 G HN 0.397 nan 8.290 nan 0.000 0.543 157 L N -0.209 121.033 121.223 0.032 0.000 2.093 157 L HA 0.126 4.455 4.340 -0.020 0.000 0.208 157 L C 2.434 179.256 176.870 -0.080 0.000 1.085 157 L CA 1.508 56.305 54.840 -0.071 0.000 0.755 157 L CB -0.691 41.293 42.059 -0.124 0.000 0.904 157 L HN 0.244 nan 8.230 nan 0.000 0.435 158 F N 0.206 120.094 119.950 -0.104 0.000 2.126 158 F HA -0.088 4.427 4.527 -0.020 0.000 0.299 158 F C 2.125 177.859 175.800 -0.110 0.000 1.096 158 F CA 1.755 59.691 58.000 -0.107 0.000 1.255 158 F CB -0.916 38.032 39.000 -0.087 0.000 0.997 158 F HN 0.109 nan 8.300 nan 0.000 0.479 159 G N -0.286 108.422 108.800 -0.154 0.000 2.404 159 G HA2 -0.197 3.751 3.960 -0.020 0.000 0.215 159 G HA3 -0.197 3.751 3.960 -0.020 0.000 0.215 159 G C 1.833 176.616 174.900 -0.195 0.000 1.174 159 G CA 0.815 45.816 45.100 -0.164 0.000 0.780 159 G HN 0.626 nan 8.290 nan 0.000 0.537 160 A N 0.483 123.126 122.820 -0.294 0.000 1.933 160 A HA 0.093 4.402 4.320 -0.020 0.000 0.218 160 A C 2.432 179.840 177.584 -0.293 0.000 1.175 160 A CA 1.312 53.182 52.037 -0.277 0.000 0.628 160 A CB -0.355 18.443 19.000 -0.336 0.000 0.814 160 A HN 0.362 nan 8.150 nan 0.000 0.444 161 L N -1.091 119.915 121.223 -0.361 0.000 2.131 161 L HA -0.076 4.252 4.340 -0.020 0.000 0.206 161 L C 3.027 179.625 176.870 -0.453 0.000 1.087 161 L CA 0.802 55.415 54.840 -0.379 0.000 0.767 161 L CB -0.578 41.270 42.059 -0.351 0.000 0.917 161 L HN 0.404 nan 8.230 nan 0.000 0.441 162 A N 0.351 122.826 122.820 -0.576 0.000 2.024 162 A HA -0.156 4.153 4.320 -0.020 0.000 0.220 162 A C 2.135 179.516 177.584 -0.340 0.000 1.164 162 A CA 1.950 53.633 52.037 -0.590 0.000 0.643 162 A CB -0.747 17.765 19.000 -0.814 0.000 0.806 162 A HN 0.364 nan 8.150 nan 0.000 0.451 163 V N -3.842 115.930 119.914 -0.235 0.000 3.608 163 V HA 0.047 4.155 4.120 -0.020 0.000 0.269 163 V C 1.703 177.722 176.094 -0.125 0.000 1.245 163 V CA 0.789 62.993 62.300 -0.161 0.000 1.138 163 V CB -0.420 31.333 31.823 -0.117 0.000 0.841 163 V HN 0.282 nan 8.190 nan 0.000 0.451 164 K N 1.538 121.860 120.400 -0.129 0.000 2.001 164 K HA -0.097 4.211 4.320 -0.020 0.000 0.214 164 K C 0.281 176.862 176.600 -0.031 0.000 1.050 164 K CA 2.172 58.414 56.287 -0.075 0.000 0.934 164 K CB -2.058 30.415 32.500 -0.044 0.000 0.718 164 K HN 0.448 nan 8.250 nan 0.000 0.443 165 P HA -0.188 nan 4.420 nan 0.000 0.216 165 P C 1.596 178.886 177.300 -0.017 0.000 1.154 165 P CA 2.014 65.127 63.100 0.021 0.000 0.865 165 P CB -0.182 31.551 31.700 0.055 0.000 0.789 166 S N -1.386 114.287 115.700 -0.044 0.000 2.469 166 S HA -0.023 4.436 4.470 -0.020 0.000 0.238 166 S C 1.856 176.424 174.600 -0.053 0.000 0.998 166 S CA 1.244 59.411 58.200 -0.054 0.000 0.957 166 S CB -1.638 61.514 63.200 -0.081 0.000 0.764 166 S HN 0.355 nan 8.310 nan 0.000 0.514 167 G N 0.343 109.113 108.800 -0.050 0.000 2.189 167 G HA2 -0.252 3.696 3.960 -0.020 0.000 0.267 167 G HA3 -0.252 3.696 3.960 -0.020 0.000 0.267 167 G C -0.034 174.833 174.900 -0.056 0.000 0.975 167 G CA 0.661 45.733 45.100 -0.047 0.000 0.644 167 G HN 0.598 nan 8.290 nan 0.000 0.537 168 L N 1.264 122.444 121.223 -0.072 0.000 2.360 168 L HA 0.637 4.966 4.340 -0.020 0.000 0.271 168 L C 1.412 178.233 176.870 -0.082 0.000 1.057 168 L CA -0.326 54.465 54.840 -0.082 0.000 0.803 168 L CB 1.603 43.598 42.059 -0.106 0.000 1.207 168 L HN 0.363 nan 8.230 nan 0.000 0.445 169 S N 0.442 116.099 115.700 -0.073 0.000 2.608 169 S HA 0.077 4.535 4.470 -0.020 0.000 0.261 169 S C 0.856 175.422 174.600 -0.057 0.000 1.314 169 S CA -0.263 57.909 58.200 -0.048 0.000 0.992 169 S CB 0.455 63.634 63.200 -0.035 0.000 0.935 169 S HN 0.536 nan 8.310 nan 0.000 0.564 170 F N 1.044 120.905 119.950 -0.148 0.000 2.102 170 F HA -0.037 4.478 4.527 -0.020 0.000 0.298 170 F C 2.565 178.255 175.800 -0.183 0.000 1.105 170 F CA 2.157 60.053 58.000 -0.172 0.000 1.239 170 F CB -0.476 38.420 39.000 -0.173 0.000 0.991 170 F HN 0.944 nan 8.300 nan 0.000 0.474 171 E N -0.042 120.136 120.200 -0.036 0.000 2.077 171 E HA -0.297 4.041 4.350 -0.020 0.000 0.193 171 E C 2.336 178.795 176.600 -0.233 0.000 0.989 171 E CA 1.673 57.996 56.400 -0.128 0.000 0.800 171 E CB -0.293 29.403 29.700 -0.007 0.000 0.746 171 E HN 0.596 nan 8.360 nan 0.000 0.452 172 Q N 0.486 120.183 119.800 -0.172 0.000 2.050 172 Q HA -0.096 4.232 4.340 -0.020 0.000 0.202 172 Q C 2.211 178.067 176.000 -0.241 0.000 0.980 172 Q CA 2.050 57.754 55.803 -0.164 0.000 0.840 172 Q CB -1.019 27.651 28.738 -0.113 0.000 0.898 172 Q HN 0.509 nan 8.270 nan 0.000 0.424 173 A N -0.368 122.269 122.820 -0.305 0.000 1.930 173 A HA 0.041 4.350 4.320 -0.020 0.000 0.217 173 A C 2.311 179.613 177.584 -0.470 0.000 1.175 173 A CA 2.192 54.024 52.037 -0.342 0.000 0.627 173 A CB -0.332 18.459 19.000 -0.347 0.000 0.815 173 A HN 0.630 nan 8.150 nan 0.000 0.443 174 M N -0.132 119.055 119.600 -0.688 0.000 2.099 174 M HA -0.151 4.317 4.480 -0.020 0.000 0.262 174 M C 2.113 177.836 176.300 -0.962 0.000 1.067 174 M CA 1.855 56.606 55.300 -0.915 0.000 1.124 174 M CB -0.654 31.259 32.600 -1.146 0.000 1.353 174 M HN 0.514 nan 8.290 nan 0.000 0.410 175 Q N -1.049 118.335 119.800 -0.692 0.000 2.020 175 Q HA -0.162 4.166 4.340 -0.020 0.000 0.202 175 Q C 1.970 177.840 176.000 -0.215 0.000 0.982 175 Q CA 2.394 57.980 55.803 -0.362 0.000 0.838 175 Q CB -0.467 28.192 28.738 -0.131 0.000 0.899 175 Q HN 0.771 nan 8.270 nan 0.000 0.423 176 T N -1.535 112.896 114.554 -0.206 0.000 2.942 176 T HA -0.019 4.319 4.350 -0.020 0.000 0.265 176 T C 1.693 176.315 174.700 -0.130 0.000 1.062 176 T CA 0.596 62.615 62.100 -0.135 0.000 1.139 176 T CB -0.019 68.778 68.868 -0.117 0.000 0.883 176 T HN 0.163 nan 8.240 nan 0.000 0.468 177 R N 0.154 120.545 120.500 -0.182 0.000 2.265 177 R HA 0.356 4.684 4.340 -0.020 0.000 0.194 177 R C 1.625 177.865 176.300 -0.100 0.000 0.931 177 R CA 0.327 56.347 56.100 -0.133 0.000 1.032 177 R CB 0.258 30.469 30.300 -0.149 0.000 0.980 177 R HN 0.331 nan 8.270 nan 0.000 0.497 178 V N -0.714 119.104 119.914 -0.160 0.000 3.054 178 V HA 0.016 4.124 4.120 -0.020 0.000 0.227 178 V C 1.544 177.699 176.094 0.102 0.000 1.252 178 V CA 0.420 62.697 62.300 -0.038 0.000 1.279 178 V CB -0.357 31.406 31.823 -0.100 0.000 1.118 178 V HN -0.047 nan 8.190 nan 0.000 0.504 179 F N 1.653 121.524 119.950 -0.132 0.000 2.026 179 F HA -0.202 4.313 4.527 -0.020 0.000 0.296 179 F C 2.665 178.381 175.800 -0.140 0.000 1.133 179 F CA 1.774 59.664 58.000 -0.184 0.000 1.188 179 F CB -1.351 37.464 39.000 -0.310 0.000 0.968 179 F HN 0.189 nan 8.300 nan 0.000 0.476 180 Q N -0.187 119.659 119.800 0.076 0.000 2.030 180 Q HA -0.185 4.144 4.340 -0.020 0.000 0.204 180 Q C -0.312 175.694 176.000 0.010 0.000 0.986 180 Q CA 2.144 57.948 55.803 0.002 0.000 0.843 180 Q CB -1.585 27.139 28.738 -0.024 0.000 0.904 180 Q HN 0.291 nan 8.270 nan 0.000 0.420 181 P HA -0.140 nan 4.420 nan 0.000 0.220 181 P C 0.643 177.971 177.300 0.047 0.000 1.148 181 P CA 1.203 64.318 63.100 0.025 0.000 0.803 181 P CB 0.059 31.774 31.700 0.026 0.000 0.782 182 L N -2.168 119.104 121.223 0.083 0.000 2.607 182 L HA 0.190 4.518 4.340 -0.020 0.000 0.228 182 L C 0.338 177.248 176.870 0.066 0.000 1.123 182 L CA 0.009 54.913 54.840 0.107 0.000 0.890 182 L CB -0.447 41.740 42.059 0.214 0.000 1.103 182 L HN -0.127 nan 8.230 nan 0.000 0.468 183 K N 0.305 120.719 120.400 0.023 0.000 3.192 183 K HA -0.151 4.158 4.320 -0.020 0.000 0.278 183 K C -0.228 176.336 176.600 -0.061 0.000 1.164 183 K CA 0.526 56.800 56.287 -0.021 0.000 0.816 183 K CB -1.821 30.677 32.500 -0.004 0.000 1.256 183 K HN 0.222 nan 8.250 nan 0.000 0.497 184 L N 1.005 122.171 121.223 -0.095 0.000 2.399 184 L HA 0.135 4.463 4.340 -0.020 0.000 0.257 184 L C 0.892 177.491 176.870 -0.452 0.000 1.236 184 L CA -0.412 54.288 54.840 -0.233 0.000 1.144 184 L CB 0.074 41.959 42.059 -0.289 0.000 1.379 184 L HN 0.172 nan 8.230 nan 0.000 0.414 185 N N 0.217 118.680 118.700 -0.395 0.000 2.521 185 N HA -0.052 4.676 4.740 -0.020 0.000 0.188 185 N C 0.678 175.558 175.510 -1.050 0.000 1.146 185 N CA 0.730 53.404 53.050 -0.627 0.000 0.893 185 N CB 0.175 38.377 38.487 -0.475 0.000 0.975 185 N HN 0.526 nan 8.380 nan 0.000 0.451 186 H N -0.848 117.892 119.070 -0.550 0.000 2.651 186 H HA 0.251 4.795 4.556 -0.020 0.000 0.241 186 H C -0.339 174.528 175.328 -0.768 0.000 1.225 186 H CA -0.104 55.655 56.048 -0.482 0.000 0.942 186 H CB 0.434 30.117 29.762 -0.132 0.000 1.996 186 H HN -0.124 nan 8.280 nan 0.000 0.600 187 T N 1.135 114.924 114.554 -1.275 0.000 2.792 187 T HA 0.354 4.693 4.350 -0.020 0.000 0.280 187 T C -0.648 173.117 174.700 -1.558 0.000 0.990 187 T CA -0.508 60.831 62.100 -1.268 0.000 0.960 187 T CB 1.235 69.215 68.868 -1.480 0.000 0.939 187 T HN 0.228 nan 8.240 nan 0.000 0.439 188 W N 1.709 122.694 121.300 -0.525 0.000 3.031 188 W HA 0.628 5.278 4.660 -0.018 0.000 0.337 188 W C 0.436 176.836 176.519 -0.200 0.000 1.187 188 W CA -0.844 56.325 57.345 -0.294 0.000 1.166 188 W CB 0.916 30.218 29.460 -0.265 0.000 1.437 188 W HN 0.446 nan 8.180 nan 0.000 0.551 189 I N 1.033 121.710 120.570 0.179 0.000 2.810 189 I HA 0.074 4.232 4.170 -0.020 0.000 0.262 189 I C -0.046 176.085 176.117 0.023 0.000 1.131 189 I CA 0.515 61.858 61.300 0.072 0.000 1.453 189 I CB 0.057 38.112 38.000 0.092 0.000 1.161 189 I HN 0.335 nan 8.210 nan 0.000 0.444 190 N N 0.009 118.739 118.700 0.050 0.000 2.483 190 N HA 0.327 5.055 4.740 -0.020 0.000 0.267 190 N C -1.037 174.384 175.510 -0.148 0.000 0.998 190 N CA -0.342 52.680 53.050 -0.046 0.000 0.918 190 N CB 2.147 40.614 38.487 -0.033 0.000 1.215 190 N HN -0.217 nan 8.380 nan 0.000 0.500 191 V N 4.337 124.075 119.914 -0.294 0.000 2.446 191 V HA 0.162 4.270 4.120 -0.020 0.000 0.276 191 V C -1.479 174.293 176.094 -0.536 0.000 1.030 191 V CA -1.032 60.923 62.300 -0.575 0.000 1.033 191 V CB -0.088 31.365 31.823 -0.616 0.000 0.993 191 V HN 0.590 nan 8.190 nan 0.000 0.477 192 P HA 0.228 nan 4.420 nan 0.000 0.272 192 P C -2.270 174.810 177.300 -0.366 0.000 1.230 192 P CA -1.702 61.090 63.100 -0.513 0.000 0.788 192 P CB 0.397 31.718 31.700 -0.632 0.000 0.949 193 P HA -0.205 nan 4.420 nan 0.000 0.216 193 P C 1.473 178.684 177.300 -0.148 0.000 1.153 193 P CA 2.226 65.235 63.100 -0.151 0.000 0.858 193 P CB -0.528 31.109 31.700 -0.104 0.000 0.789 194 A N -0.275 122.446 122.820 -0.165 0.000 2.076 194 A HA -0.202 4.107 4.320 -0.020 0.000 0.220 194 A C 1.992 179.498 177.584 -0.129 0.000 1.160 194 A CA 1.541 53.504 52.037 -0.124 0.000 0.653 194 A CB -0.785 18.148 19.000 -0.112 0.000 0.801 194 A HN 0.160 nan 8.150 nan 0.000 0.455 195 E N -1.136 118.932 120.200 -0.221 0.000 2.476 195 E HA 0.012 4.351 4.350 -0.020 0.000 0.199 195 E C 1.402 177.914 176.600 -0.146 0.000 1.021 195 E CA 0.088 56.374 56.400 -0.190 0.000 0.907 195 E CB 0.080 29.569 29.700 -0.353 0.000 0.974 195 E HN 0.754 nan 8.360 nan 0.000 0.489 196 E N 1.863 121.982 120.200 -0.135 0.000 2.114 196 E HA -0.234 4.104 4.350 -0.020 0.000 0.199 196 E C 2.014 178.602 176.600 -0.020 0.000 1.008 196 E CA 1.694 58.058 56.400 -0.060 0.000 0.810 196 E CB 0.066 29.735 29.700 -0.052 0.000 0.739 196 E HN 0.055 nan 8.360 nan 0.000 0.456 197 K N 0.539 120.925 120.400 -0.023 0.000 2.360 197 K HA -0.175 4.133 4.320 -0.020 0.000 0.201 197 K C 0.568 177.170 176.600 0.004 0.000 1.046 197 K CA 1.657 57.942 56.287 -0.002 0.000 0.945 197 K CB -0.263 32.239 32.500 0.003 0.000 0.750 197 K HN 0.195 nan 8.250 nan 0.000 0.464 198 N N -0.454 118.245 118.700 -0.001 0.000 2.299 198 N HA -0.034 4.694 4.740 -0.020 0.000 0.187 198 N C -0.637 174.888 175.510 0.024 0.000 1.099 198 N CA -0.360 52.691 53.050 0.002 0.000 0.867 198 N CB 0.112 38.595 38.487 -0.007 0.000 0.974 198 N HN 0.049 nan 8.380 nan 0.000 0.477 199 Y N 2.952 123.155 120.300 -0.161 0.000 2.531 199 Y HA 0.372 4.913 4.550 -0.015 0.000 0.347 199 Y C 0.248 176.031 175.900 -0.194 0.000 1.024 199 Y CA -1.762 56.207 58.100 -0.219 0.000 1.306 199 Y CB -0.774 37.491 38.460 -0.325 0.000 1.149 199 Y HN -0.021 nan 8.280 nan 0.000 0.527 200 A N 6.098 129.008 122.820 0.150 0.000 2.406 200 A HA 0.209 4.517 4.320 -0.020 0.000 0.243 200 A C -0.630 177.015 177.584 0.103 0.000 1.082 200 A CA -0.407 51.672 52.037 0.070 0.000 0.786 200 A CB 0.249 19.239 19.000 -0.016 0.000 1.029 200 A HN 0.897 nan 8.150 nan 0.000 0.495 201 W N 0.031 121.366 121.300 0.057 0.000 2.381 201 W HA 0.501 5.157 4.660 -0.005 0.000 0.329 201 W C 0.796 177.005 176.519 -0.517 0.000 1.157 201 W CA 0.095 57.258 57.345 -0.302 0.000 1.240 201 W CB 1.471 30.608 29.460 -0.537 0.000 1.199 201 W HN 0.921 nan 8.180 nan 0.000 0.579 202 G N 1.343 109.982 108.800 -0.268 0.000 2.437 202 G HA2 0.540 4.488 3.960 -0.020 0.000 0.319 202 G HA3 0.540 4.488 3.960 -0.020 0.000 0.319 202 G C -2.200 172.322 174.900 -0.629 0.000 1.158 202 G CA -0.460 44.226 45.100 -0.690 0.000 0.899 202 G HN 0.440 nan 8.290 nan 0.000 0.502 203 Y N -0.051 120.168 120.300 -0.135 0.000 2.338 203 Y HA 0.533 5.069 4.550 -0.023 0.000 0.333 203 Y C 0.413 176.302 175.900 -0.019 0.000 0.968 203 Y CA -0.818 57.248 58.100 -0.056 0.000 1.123 203 Y CB 2.349 40.781 38.460 -0.046 0.000 1.165 203 Y HN 0.436 nan 8.280 nan 0.000 0.452 204 R N 2.972 123.531 120.500 0.098 0.000 2.473 204 R HA 0.279 4.607 4.340 -0.020 0.000 0.303 204 R C -0.730 175.608 176.300 0.063 0.000 1.002 204 R CA -0.326 55.821 56.100 0.077 0.000 0.884 204 R CB 0.645 30.977 30.300 0.053 0.000 1.173 204 R HN 0.941 nan 8.270 nan 0.000 0.464 205 E N 2.451 122.688 120.200 0.063 0.000 2.389 205 E HA -0.242 4.096 4.350 -0.020 0.000 0.243 205 E C 0.494 177.117 176.600 0.038 0.000 1.154 205 E CA 0.788 57.212 56.400 0.040 0.000 0.723 205 E CB -1.016 28.700 29.700 0.025 0.000 1.261 205 E HN 1.189 nan 8.360 nan 0.000 0.390 206 G N -0.077 108.762 108.800 0.065 0.000 2.189 206 G HA2 -0.374 3.574 3.960 -0.020 0.000 0.267 206 G HA3 -0.374 3.574 3.960 -0.020 0.000 0.267 206 G C 0.171 175.129 174.900 0.095 0.000 0.975 206 G CA 0.958 46.095 45.100 0.062 0.000 0.644 206 G HN 0.255 nan 8.290 nan 0.000 0.537 207 K N 0.594 121.038 120.400 0.073 0.000 2.159 207 K HA 0.673 4.981 4.320 -0.020 0.000 0.266 207 K C 0.391 176.920 176.600 -0.119 0.000 0.975 207 K CA -0.050 56.225 56.287 -0.021 0.000 0.865 207 K CB 1.843 34.309 32.500 -0.057 0.000 1.087 207 K HN 0.420 nan 8.250 nan 0.000 0.446 208 A N 2.537 125.157 122.820 -0.334 0.000 2.454 208 A HA 0.391 4.700 4.320 -0.020 0.000 0.260 208 A C -0.011 177.254 177.584 -0.532 0.000 1.106 208 A CA -0.362 51.225 52.037 -0.749 0.000 0.780 208 A CB -0.093 18.188 19.000 -1.197 0.000 1.044 208 A HN 0.542 nan 8.150 nan 0.000 0.498 209 V N 0.911 120.664 119.914 -0.269 0.000 3.114 209 V HA 0.733 4.841 4.120 -0.020 0.000 0.308 209 V C -0.775 175.442 176.094 0.205 0.000 1.168 209 V CA -0.823 61.475 62.300 -0.004 0.000 1.015 209 V CB 1.362 33.197 31.823 0.020 0.000 1.050 209 V HN 0.977 nan 8.190 nan 0.000 0.433 210 H N 0.217 119.457 119.070 0.283 0.000 2.747 210 H HA 0.684 5.230 4.556 -0.017 0.000 0.371 210 H C -0.663 174.782 175.328 0.195 0.000 1.161 210 H CA -0.921 55.249 56.048 0.203 0.000 1.167 210 H CB 2.296 32.067 29.762 0.015 0.000 1.732 210 H HN 0.814 nan 8.280 nan 0.000 0.544 211 V N 2.325 122.445 119.914 0.344 0.000 2.673 211 V HA -0.011 4.097 4.120 -0.020 0.000 0.303 211 V C -0.101 176.119 176.094 0.211 0.000 1.046 211 V CA 0.451 62.898 62.300 0.245 0.000 1.126 211 V CB 0.802 32.770 31.823 0.240 0.000 0.934 211 V HN 0.729 nan 8.190 nan 0.000 0.487 212 S N 8.006 123.808 115.700 0.169 0.000 2.584 212 S HA 0.459 4.917 4.470 -0.020 0.000 0.273 212 S C -2.223 172.471 174.600 0.156 0.000 1.311 212 S CA -0.705 57.580 58.200 0.141 0.000 1.034 212 S CB 1.085 64.345 63.200 0.100 0.000 0.939 212 S HN 0.892 nan 8.310 nan 0.000 0.513 213 P HA 0.430 nan 4.420 nan 0.000 0.271 213 P C -0.228 177.130 177.300 0.096 0.000 1.218 213 P CA -0.210 62.946 63.100 0.092 0.000 0.780 213 P CB 0.549 32.282 31.700 0.055 0.000 0.901 214 G N -0.051 108.799 108.800 0.083 0.000 2.601 214 G HA2 0.530 4.478 3.960 -0.020 0.000 0.291 214 G HA3 0.530 4.478 3.960 -0.020 0.000 0.291 214 G C -1.385 173.518 174.900 0.004 0.000 1.456 214 G CA -0.421 44.725 45.100 0.076 0.000 0.804 214 G HN 0.543 nan 8.290 nan 0.000 0.499 215 A N 0.178 122.988 122.820 -0.017 0.000 2.520 215 A HA 0.540 4.848 4.320 -0.020 0.000 0.245 215 A C 1.408 178.940 177.584 -0.087 0.000 1.072 215 A CA 0.558 52.562 52.037 -0.056 0.000 0.761 215 A CB -0.454 18.505 19.000 -0.068 0.000 1.004 215 A HN 1.766 nan 8.150 nan 0.000 0.499 216 L N 0.567 121.705 121.223 -0.142 0.000 4.001 216 L HA -0.320 4.009 4.340 -0.020 0.000 0.413 216 L C 1.138 177.777 176.870 -0.386 0.000 1.185 216 L CA 0.647 55.350 54.840 -0.228 0.000 0.963 216 L CB -1.792 40.193 42.059 -0.125 0.000 1.976 216 L HN 1.004 nan 8.230 nan 0.000 0.939 217 D N 0.170 120.301 120.400 -0.448 0.000 2.117 217 D HA -0.128 4.500 4.640 -0.020 0.000 0.198 217 D C 1.971 177.818 176.300 -0.755 0.000 0.982 217 D CA 1.398 54.841 54.000 -0.928 0.000 0.828 217 D CB -0.106 40.373 40.800 -0.535 0.000 0.967 217 D HN 0.433 nan 8.370 nan 0.000 0.464 218 A N 0.848 123.404 122.820 -0.439 0.000 1.908 218 A HA -0.223 4.085 4.320 -0.020 0.000 0.218 218 A C 2.105 179.444 177.584 -0.409 0.000 1.181 218 A CA 1.966 53.822 52.037 -0.301 0.000 0.627 218 A CB -0.706 18.194 19.000 -0.167 0.000 0.818 218 A HN 0.228 nan 8.150 nan 0.000 0.445 219 E N -0.507 119.257 120.200 -0.727 0.000 2.208 219 E HA 0.148 4.486 4.350 -0.020 0.000 0.193 219 E C 1.826 178.237 176.600 -0.316 0.000 0.988 219 E CA 1.152 57.050 56.400 -0.836 0.000 0.828 219 E CB -0.172 28.974 29.700 -0.923 0.000 0.763 219 E HN 0.603 nan 8.360 nan 0.000 0.478 220 A N -0.533 122.111 122.820 -0.294 0.000 2.192 220 A HA 0.145 4.454 4.320 -0.020 0.000 0.208 220 A C 0.609 178.241 177.584 0.079 0.000 1.220 220 A CA 0.296 52.289 52.037 -0.075 0.000 0.900 220 A CB 0.098 19.104 19.000 0.010 0.000 0.937 220 A HN 0.382 nan 8.150 nan 0.000 0.487 221 Y N -4.419 115.892 120.300 0.018 0.000 3.075 221 Y HA 0.442 4.980 4.550 -0.020 0.000 0.270 221 Y C 0.812 176.731 175.900 0.031 0.000 1.071 221 Y CA -0.499 57.630 58.100 0.049 0.000 1.269 221 Y CB -0.464 38.030 38.460 0.057 0.000 1.291 221 Y HN -0.020 nan 8.280 nan 0.000 0.613 222 G N 0.716 109.462 108.800 -0.090 0.000 3.088 222 G HA2 0.336 4.284 3.960 -0.020 0.000 0.217 222 G HA3 0.336 4.284 3.960 -0.020 0.000 0.217 222 G C -0.080 174.802 174.900 -0.030 0.000 1.159 222 G CA 0.151 45.221 45.100 -0.050 0.000 0.760 222 G HN 0.119 nan 8.290 nan 0.000 0.550 223 V N 0.471 120.366 119.914 -0.032 0.000 2.686 223 V HA 0.363 4.471 4.120 -0.020 0.000 0.295 223 V C -0.093 175.921 176.094 -0.132 0.000 1.055 223 V CA -0.189 62.039 62.300 -0.119 0.000 1.050 223 V CB 1.300 32.962 31.823 -0.268 0.000 0.984 223 V HN 0.140 nan 8.190 nan 0.000 0.482 224 K N 2.190 122.475 120.400 -0.192 0.000 2.324 224 K HA 0.775 5.083 4.320 -0.020 0.000 0.253 224 K C -0.555 175.930 176.600 -0.191 0.000 0.932 224 K CA -0.145 56.019 56.287 -0.206 0.000 0.799 224 K CB 2.077 34.364 32.500 -0.354 0.000 1.154 224 K HN 0.745 nan 8.250 nan 0.000 0.425 225 S N 0.144 115.790 115.700 -0.090 0.000 2.656 225 S HA 0.617 5.075 4.470 -0.020 0.000 0.273 225 S C -1.267 173.389 174.600 0.095 0.000 1.168 225 S CA -0.683 57.472 58.200 -0.074 0.000 0.817 225 S CB 1.072 64.204 63.200 -0.114 0.000 1.146 225 S HN 0.668 nan 8.310 nan 0.000 0.475 226 T N -0.082 114.519 114.554 0.079 0.000 2.948 226 T HA 0.554 4.892 4.350 -0.020 0.000 0.285 226 T C 1.141 175.927 174.700 0.143 0.000 1.019 226 T CA -0.569 61.620 62.100 0.148 0.000 1.013 226 T CB 0.874 69.763 68.868 0.036 0.000 1.117 226 T HN 0.406 nan 8.240 nan 0.000 0.533 227 I N 0.675 121.331 120.570 0.144 0.000 2.493 227 I HA -0.027 4.131 4.170 -0.020 0.000 0.254 227 I C 2.297 178.464 176.117 0.085 0.000 1.160 227 I CA 1.373 62.748 61.300 0.126 0.000 1.445 227 I CB -0.667 37.412 38.000 0.131 0.000 1.086 227 I HN 0.798 nan 8.210 nan 0.000 0.433 228 E N -0.050 120.095 120.200 -0.091 0.000 2.047 228 E HA -0.215 4.124 4.350 -0.020 0.000 0.191 228 E C 1.662 178.310 176.600 0.080 0.000 0.987 228 E CA 1.430 57.776 56.400 -0.091 0.000 0.799 228 E CB -0.145 29.421 29.700 -0.223 0.000 0.752 228 E HN 0.474 nan 8.360 nan 0.000 0.449 229 D N 0.129 120.562 120.400 0.055 0.000 2.144 229 D HA -0.108 4.520 4.640 -0.020 0.000 0.200 229 D C 1.807 178.209 176.300 0.171 0.000 0.978 229 D CA 0.839 54.881 54.000 0.068 0.000 0.833 229 D CB 0.007 40.784 40.800 -0.038 0.000 0.961 229 D HN 0.043 nan 8.370 nan 0.000 0.470 230 M N 0.270 119.989 119.600 0.197 0.000 2.229 230 M HA -0.001 4.467 4.480 -0.020 0.000 0.264 230 M C 2.149 178.630 176.300 0.302 0.000 1.063 230 M CA 0.682 56.163 55.300 0.302 0.000 1.114 230 M CB -1.048 31.710 32.600 0.263 0.000 1.387 230 M HN -0.008 nan 8.290 nan 0.000 0.420 231 A N 0.371 123.339 122.820 0.247 0.000 1.930 231 A HA -0.122 4.186 4.320 -0.020 0.000 0.217 231 A C 2.528 180.186 177.584 0.124 0.000 1.175 231 A CA 2.402 54.553 52.037 0.190 0.000 0.627 231 A CB -0.873 18.288 19.000 0.269 0.000 0.815 231 A HN 0.483 nan 8.150 nan 0.000 0.443 232 R N -1.046 119.549 120.500 0.158 0.000 2.092 232 R HA -0.143 4.185 4.340 -0.020 0.000 0.231 232 R C 2.189 178.590 176.300 0.168 0.000 1.119 232 R CA 1.399 57.571 56.100 0.121 0.000 0.970 232 R CB -1.869 28.505 30.300 0.124 0.000 0.864 232 R HN 0.890 nan 8.270 nan 0.000 0.440 233 W N 0.661 121.979 121.300 0.030 0.000 2.335 233 W HA -0.245 4.404 4.660 -0.019 0.000 0.311 233 W C 1.623 178.094 176.519 -0.079 0.000 1.213 233 W CA 1.748 59.107 57.345 0.024 0.000 1.274 233 W CB -0.089 29.422 29.460 0.086 0.000 1.148 233 W HN 0.177 nan 8.180 nan 0.000 0.498 234 V N 1.229 121.067 119.914 -0.127 0.000 2.407 234 V HA -0.338 3.770 4.120 -0.020 0.000 0.248 234 V C 2.344 178.096 176.094 -0.570 0.000 1.055 234 V CA 2.266 64.278 62.300 -0.479 0.000 1.049 234 V CB -1.048 30.625 31.823 -0.250 0.000 0.662 234 V HN 0.273 nan 8.190 nan 0.000 0.455 235 Q N -0.232 119.388 119.800 -0.299 0.000 2.084 235 Q HA -0.171 4.157 4.340 -0.020 0.000 0.202 235 Q C 2.508 178.328 176.000 -0.300 0.000 0.978 235 Q CA 1.951 57.595 55.803 -0.264 0.000 0.844 235 Q CB -0.248 28.409 28.738 -0.136 0.000 0.898 235 Q HN 0.605 nan 8.270 nan 0.000 0.426 236 S N 0.879 116.422 115.700 -0.262 0.000 2.382 236 S HA -0.095 4.364 4.470 -0.020 0.000 0.228 236 S C 1.505 175.874 174.600 -0.385 0.000 1.027 236 S CA 0.972 59.030 58.200 -0.238 0.000 0.991 236 S CB -0.188 62.949 63.200 -0.106 0.000 0.823 236 S HN 0.382 nan 8.310 nan 0.000 0.469 237 N N 0.969 119.275 118.700 -0.657 0.000 2.409 237 N HA 0.131 4.860 4.740 -0.020 0.000 0.179 237 N C 1.540 176.603 175.510 -0.745 0.000 1.032 237 N CA 0.449 53.040 53.050 -0.765 0.000 0.898 237 N CB -0.079 37.741 38.487 -1.112 0.000 0.971 237 N HN 0.340 nan 8.380 nan 0.000 0.441 238 L N 0.559 121.323 121.223 -0.765 0.000 2.095 238 L HA -0.002 4.326 4.340 -0.020 0.000 0.204 238 L C 0.623 177.325 176.870 -0.281 0.000 1.080 238 L CA 1.063 55.597 54.840 -0.509 0.000 0.759 238 L CB 0.131 41.919 42.059 -0.451 0.000 0.914 238 L HN -0.095 nan 8.230 nan 0.000 0.439 239 K N -0.087 120.160 120.400 -0.255 0.000 2.679 239 K HA 0.210 4.518 4.320 -0.020 0.000 0.188 239 K C -1.908 174.605 176.600 -0.145 0.000 1.055 239 K CA -1.313 54.873 56.287 -0.168 0.000 1.006 239 K CB 1.413 33.828 32.500 -0.142 0.000 1.317 239 K HN -0.066 nan 8.250 nan 0.000 0.584 240 P HA -0.129 nan 4.420 nan 0.000 0.219 240 P C 1.120 178.380 177.300 -0.066 0.000 1.150 240 P CA 0.810 63.850 63.100 -0.100 0.000 0.814 240 P CB 0.284 31.931 31.700 -0.088 0.000 0.787 241 L N -0.325 120.859 121.223 -0.064 0.000 2.633 241 L HA -0.078 4.251 4.340 -0.020 0.000 0.235 241 L C 1.106 177.949 176.870 -0.045 0.000 1.163 241 L CA 1.110 55.922 54.840 -0.048 0.000 0.859 241 L CB -0.720 41.311 42.059 -0.047 0.000 0.973 241 L HN -0.059 nan 8.230 nan 0.000 0.451 242 D N -0.555 119.813 120.400 -0.053 0.000 2.369 242 D HA 0.149 4.778 4.640 -0.020 0.000 0.211 242 D C 0.474 176.753 176.300 -0.036 0.000 1.077 242 D CA 0.093 54.065 54.000 -0.047 0.000 0.842 242 D CB 0.492 41.257 40.800 -0.058 0.000 0.947 242 D HN 0.085 nan 8.370 nan 0.000 0.509 243 I N 1.054 121.604 120.570 -0.033 0.000 2.529 243 I HA 0.097 4.255 4.170 -0.020 0.000 0.284 243 I C 1.928 178.039 176.117 -0.010 0.000 1.082 243 I CA 0.124 61.415 61.300 -0.016 0.000 1.406 243 I CB 0.498 38.494 38.000 -0.007 0.000 1.405 243 I HN -0.016 nan 8.210 nan 0.000 0.548 244 N N 4.976 123.673 118.700 -0.005 0.000 2.171 244 N HA -0.070 4.658 4.740 -0.020 0.000 0.184 244 N C 0.631 176.140 175.510 -0.002 0.000 1.021 244 N CA 0.768 53.815 53.050 -0.005 0.000 0.854 244 N CB -0.565 37.919 38.487 -0.005 0.000 0.994 244 N HN 0.663 nan 8.380 nan 0.000 0.426 245 E N 0.340 120.542 120.200 0.003 0.000 2.417 245 E HA 0.256 4.595 4.350 -0.020 0.000 0.261 245 E C 1.456 178.059 176.600 0.004 0.000 1.000 245 E CA 0.322 56.724 56.400 0.004 0.000 0.919 245 E CB 0.699 30.405 29.700 0.010 0.000 0.955 245 E HN 0.663 nan 8.360 nan 0.000 0.455 246 K N 2.822 123.223 120.400 0.002 0.000 2.002 246 K HA -0.161 4.148 4.320 -0.020 0.000 0.209 246 K C 2.045 178.650 176.600 0.008 0.000 1.048 246 K CA 2.247 58.536 56.287 0.002 0.000 0.930 246 K CB -1.507 30.993 32.500 0.000 0.000 0.714 246 K HN 0.693 nan 8.250 nan 0.000 0.438 247 T N -0.854 113.706 114.554 0.009 0.000 2.915 247 T HA -0.053 4.286 4.350 -0.020 0.000 0.269 247 T C 1.947 176.663 174.700 0.026 0.000 1.071 247 T CA 1.336 63.445 62.100 0.015 0.000 1.132 247 T CB -0.127 68.746 68.868 0.008 0.000 0.878 247 T HN 0.195 nan 8.240 nan 0.000 0.479 248 L N 1.014 122.253 121.223 0.027 0.000 2.131 248 L HA 0.175 4.503 4.340 -0.020 0.000 0.206 248 L C 2.771 179.669 176.870 0.046 0.000 1.087 248 L CA 1.636 56.504 54.840 0.048 0.000 0.767 248 L CB -0.936 41.154 42.059 0.052 0.000 0.917 248 L HN 0.399 nan 8.230 nan 0.000 0.441 249 Q N -1.004 118.811 119.800 0.025 0.000 2.084 249 Q HA -0.264 4.064 4.340 -0.020 0.000 0.202 249 Q C 2.204 178.213 176.000 0.015 0.000 0.978 249 Q CA 1.973 57.781 55.803 0.010 0.000 0.844 249 Q CB -0.146 28.591 28.738 -0.002 0.000 0.898 249 Q HN 0.643 nan 8.270 nan 0.000 0.426 250 Q N -0.750 119.064 119.800 0.023 0.000 2.119 250 Q HA -0.089 4.240 4.340 -0.020 0.000 0.201 250 Q C 2.003 178.035 176.000 0.054 0.000 0.972 250 Q CA 1.135 56.956 55.803 0.030 0.000 0.847 250 Q CB -0.162 28.592 28.738 0.028 0.000 0.903 250 Q HN 0.593 nan 8.270 nan 0.000 0.433 251 G N 0.762 109.601 108.800 0.066 0.000 2.418 251 G HA2 -0.244 3.704 3.960 -0.020 0.000 0.217 251 G HA3 -0.244 3.704 3.960 -0.020 0.000 0.217 251 G C 1.356 176.331 174.900 0.124 0.000 1.158 251 G CA 0.604 45.763 45.100 0.098 0.000 0.771 251 G HN 0.248 nan 8.290 nan 0.000 0.545 252 I N 0.279 120.908 120.570 0.099 0.000 2.226 252 I HA -0.211 3.947 4.170 -0.020 0.000 0.245 252 I C 3.041 179.206 176.117 0.080 0.000 1.100 252 I CA 1.201 62.556 61.300 0.092 0.000 1.374 252 I CB -0.166 37.839 38.000 0.008 0.000 1.057 252 I HN 0.229 nan 8.210 nan 0.000 0.413 253 Q N 0.172 120.000 119.800 0.046 0.000 2.167 253 Q HA -0.149 4.179 4.340 -0.020 0.000 0.202 253 Q C 2.309 178.348 176.000 0.065 0.000 0.970 253 Q CA 1.201 57.021 55.803 0.029 0.000 0.855 253 Q CB -0.062 28.680 28.738 0.006 0.000 0.911 253 Q HN 0.553 nan 8.270 nan 0.000 0.438 254 L N -0.207 121.081 121.223 0.108 0.000 2.156 254 L HA -0.050 4.278 4.340 -0.020 0.000 0.208 254 L C 2.344 179.373 176.870 0.265 0.000 1.095 254 L CA 0.618 55.559 54.840 0.168 0.000 0.770 254 L CB -0.422 41.740 42.059 0.172 0.000 0.914 254 L HN 0.166 nan 8.230 nan 0.000 0.439 255 A N -0.688 122.285 122.820 0.254 0.000 2.066 255 A HA -0.138 4.170 4.320 -0.020 0.000 0.218 255 A C 1.999 179.811 177.584 0.379 0.000 1.157 255 A CA 0.945 53.184 52.037 0.337 0.000 0.670 255 A CB -0.179 19.052 19.000 0.384 0.000 0.804 255 A HN 0.463 nan 8.150 nan 0.000 0.453 256 Q N 0.054 119.994 119.800 0.234 0.000 2.280 256 Q HA 0.198 4.526 4.340 -0.020 0.000 0.201 256 Q C -0.176 175.849 176.000 0.042 0.000 0.890 256 Q CA -0.300 55.574 55.803 0.118 0.000 0.947 256 Q CB 0.428 29.153 28.738 -0.022 0.000 1.081 256 Q HN 0.486 nan 8.270 nan 0.000 0.502 257 S N 0.772 116.492 115.700 0.034 0.000 2.603 257 S HA 0.304 4.762 4.470 -0.020 0.000 0.268 257 S C 0.034 174.466 174.600 -0.279 0.000 1.317 257 S CA -0.366 57.712 58.200 -0.202 0.000 1.012 257 S CB 0.686 63.664 63.200 -0.370 0.000 0.926 257 S HN 0.211 nan 8.310 nan 0.000 0.539 258 R N 1.213 121.496 120.500 -0.361 0.000 2.215 258 R HA 0.277 4.605 4.340 -0.020 0.000 0.337 258 R C -0.413 175.689 176.300 -0.329 0.000 1.010 258 R CA -0.137 55.850 56.100 -0.189 0.000 0.871 258 R CB 0.351 30.551 30.300 -0.166 0.000 1.134 258 R HN 0.674 nan 8.270 nan 0.000 0.477 259 Y N 0.504 120.795 120.300 -0.015 0.000 2.436 259 Y HA 0.144 4.683 4.550 -0.019 0.000 0.288 259 Y C 0.133 175.717 175.900 -0.527 0.000 1.112 259 Y CA 0.271 58.189 58.100 -0.304 0.000 1.220 259 Y CB 0.471 38.734 38.460 -0.327 0.000 1.073 259 Y HN 0.440 nan 8.280 nan 0.000 0.552 260 W N -0.406 121.069 121.300 0.292 0.000 3.083 260 W HA 0.561 5.209 4.660 -0.019 0.000 0.333 260 W C -0.914 175.723 176.519 0.197 0.000 1.217 260 W CA -1.040 56.434 57.345 0.216 0.000 1.170 260 W CB 1.083 30.657 29.460 0.190 0.000 1.437 260 W HN -0.468 nan 8.180 nan 0.000 0.557 261 Q N 1.223 121.239 119.800 0.360 0.000 2.356 261 Q HA 0.642 4.970 4.340 -0.020 0.000 0.270 261 Q C -1.337 174.695 176.000 0.054 0.000 1.058 261 Q CA -0.494 55.360 55.803 0.084 0.000 0.802 261 Q CB 2.514 31.244 28.738 -0.014 0.000 1.303 261 Q HN 0.470 nan 8.270 nan 0.000 0.444 262 T N 2.496 117.027 114.554 -0.039 0.000 3.066 262 T HA 0.593 4.932 4.350 -0.020 0.000 0.318 262 T C 0.265 174.919 174.700 -0.077 0.000 0.979 262 T CA 0.771 62.854 62.100 -0.028 0.000 1.025 262 T CB 0.476 69.347 68.868 0.006 0.000 1.002 262 T HN 1.071 nan 8.240 nan 0.000 0.453 263 G N 5.494 114.246 108.800 -0.080 0.000 2.536 263 G HA2 -0.263 3.685 3.960 -0.020 0.000 0.277 263 G HA3 -0.263 3.685 3.960 -0.020 0.000 0.277 263 G C -0.006 174.812 174.900 -0.137 0.000 1.155 263 G CA 0.714 45.764 45.100 -0.084 0.000 0.960 263 G HN 0.935 nan 8.290 nan 0.000 0.544 264 D N -0.052 120.266 120.400 -0.137 0.000 2.462 264 D HA 0.447 5.075 4.640 -0.020 0.000 0.221 264 D C 0.906 177.061 176.300 -0.242 0.000 1.173 264 D CA -0.091 53.801 54.000 -0.179 0.000 0.831 264 D CB 0.375 41.132 40.800 -0.072 0.000 1.001 264 D HN 0.484 nan 8.370 nan 0.000 0.499 265 M N 1.112 120.576 119.600 -0.228 0.000 2.363 265 M HA 0.387 4.855 4.480 -0.020 0.000 0.343 265 M C -1.556 174.600 176.300 -0.239 0.000 1.165 265 M CA -0.462 54.779 55.300 -0.098 0.000 1.046 265 M CB 1.221 33.851 32.600 0.049 0.000 1.648 265 M HN -0.084 nan 8.290 nan 0.000 0.452 266 Y N 1.783 122.194 120.300 0.185 0.000 2.429 266 Y HA 0.409 4.947 4.550 -0.020 0.000 0.342 266 Y C -0.248 175.813 175.900 0.268 0.000 1.004 266 Y CA -0.690 57.532 58.100 0.203 0.000 1.075 266 Y CB 1.546 40.095 38.460 0.147 0.000 1.214 266 Y HN 0.560 nan 8.280 nan 0.000 0.455 267 Q N 1.639 121.728 119.800 0.482 0.000 2.314 267 Q HA 0.608 4.936 4.340 -0.020 0.000 0.259 267 Q C -0.185 176.124 176.000 0.515 0.000 0.951 267 Q CA -0.309 55.785 55.803 0.485 0.000 0.909 267 Q CB 1.332 30.384 28.738 0.523 0.000 1.236 267 Q HN 0.891 nan 8.270 nan 0.000 0.444 268 G N 2.090 111.162 108.800 0.455 0.000 2.857 268 G HA2 0.458 4.406 3.960 -0.020 0.000 0.217 268 G HA3 0.458 4.406 3.960 -0.020 0.000 0.217 268 G C -1.225 173.860 174.900 0.308 0.000 1.357 268 G CA -0.641 44.748 45.100 0.481 0.000 1.033 268 G HN 0.488 nan 8.290 nan 0.000 0.571 269 L N 1.313 122.683 121.223 0.244 0.000 2.288 269 L HA 0.492 4.821 4.340 -0.020 0.000 0.283 269 L C 1.342 178.263 176.870 0.084 0.000 1.072 269 L CA 1.021 55.872 54.840 0.019 0.000 0.862 269 L CB -0.056 41.998 42.059 -0.008 0.000 1.245 269 L HN 1.148 nan 8.230 nan 0.000 0.432 270 G N 2.236 111.069 108.800 0.056 0.000 3.909 270 G HA2 -0.307 3.641 3.960 -0.020 0.000 0.218 270 G HA3 -0.307 3.641 3.960 -0.020 0.000 0.218 270 G C 0.263 175.249 174.900 0.142 0.000 1.404 270 G CA -0.019 45.118 45.100 0.062 0.000 0.905 270 G HN 0.434 nan 8.290 nan 0.000 0.589 271 W N 2.256 123.679 121.300 0.204 0.000 2.137 271 W HA 0.581 5.229 4.660 -0.019 0.000 0.344 271 W C 0.784 177.435 176.519 0.221 0.000 1.286 271 W CA -0.199 57.257 57.345 0.184 0.000 1.240 271 W CB 0.439 29.979 29.460 0.133 0.000 1.141 271 W HN 0.301 nan 8.180 nan 0.000 0.579 272 E N 1.653 122.183 120.200 0.549 0.000 2.238 272 E HA 0.538 4.876 4.350 -0.020 0.000 0.267 272 E C -0.827 176.058 176.600 0.475 0.000 0.887 272 E CA -1.075 55.611 56.400 0.476 0.000 0.769 272 E CB 1.811 31.765 29.700 0.424 0.000 1.187 272 E HN 0.193 nan 8.360 nan 0.000 0.416 273 M N 1.960 121.804 119.600 0.407 0.000 2.619 273 M HA 0.528 4.996 4.480 -0.020 0.000 0.297 273 M C -1.473 175.074 176.300 0.412 0.000 1.229 273 M CA -0.408 55.089 55.300 0.328 0.000 0.860 273 M CB 1.751 34.471 32.600 0.200 0.000 1.741 273 M HN 0.319 nan 8.290 nan 0.000 0.462 274 L N 0.005 121.443 121.223 0.358 0.000 2.415 274 L HA 0.543 4.871 4.340 -0.020 0.000 0.256 274 L C -0.944 176.124 176.870 0.330 0.000 1.010 274 L CA -0.722 54.331 54.840 0.356 0.000 0.826 274 L CB 2.091 44.269 42.059 0.198 0.000 1.405 274 L HN 0.555 nan 8.230 nan 0.000 0.410 275 D N 0.511 121.100 120.400 0.314 0.000 2.341 275 D HA 0.084 4.713 4.640 -0.020 0.000 0.245 275 D C -1.129 175.342 176.300 0.284 0.000 1.106 275 D CA 0.114 54.258 54.000 0.239 0.000 0.905 275 D CB 1.438 42.350 40.800 0.186 0.000 1.202 275 D HN 0.334 nan 8.370 nan 0.000 0.426 276 W N 3.410 124.763 121.300 0.089 0.000 2.666 276 W HA 0.289 4.937 4.660 -0.020 0.000 0.334 276 W C -2.301 174.259 176.519 0.068 0.000 1.051 276 W CA -1.819 55.587 57.345 0.103 0.000 1.224 276 W CB 1.352 30.888 29.460 0.126 0.000 1.405 276 W HN 0.224 nan 8.180 nan 0.000 0.513 277 P HA 0.124 nan 4.420 nan 0.000 0.269 277 P C -1.123 175.842 177.300 -0.559 0.000 1.215 277 P CA -0.057 62.236 63.100 -1.344 0.000 0.780 277 P CB 1.920 33.076 31.700 -0.906 0.000 0.898 278 V N 1.848 121.459 119.914 -0.505 0.000 2.735 278 V HA 0.304 4.412 4.120 -0.020 0.000 0.310 278 V C -0.327 175.658 176.094 -0.180 0.000 1.061 278 V CA -1.006 61.197 62.300 -0.162 0.000 0.913 278 V CB 1.776 33.597 31.823 -0.003 0.000 1.005 278 V HN 0.681 nan 8.190 nan 0.000 0.428 279 N N 7.649 126.231 118.700 -0.196 0.000 2.431 279 N HA 0.294 5.022 4.740 -0.020 0.000 0.265 279 N C -1.697 173.586 175.510 -0.379 0.000 1.184 279 N CA -1.527 51.373 53.050 -0.250 0.000 0.943 279 N CB 1.522 39.894 38.487 -0.192 0.000 1.080 279 N HN 0.359 nan 8.380 nan 0.000 0.477 280 P HA -0.167 nan 4.420 nan 0.000 0.217 280 P C 0.408 177.402 177.300 -0.509 0.000 1.151 280 P CA 1.296 63.857 63.100 -0.899 0.000 0.849 280 P CB 0.270 31.079 31.700 -1.485 0.000 0.787 281 D N -0.962 119.207 120.400 -0.385 0.000 2.144 281 D HA -0.090 4.538 4.640 -0.020 0.000 0.199 281 D C 2.022 178.204 176.300 -0.196 0.000 0.984 281 D CA 1.055 54.905 54.000 -0.251 0.000 0.834 281 D CB -0.388 40.291 40.800 -0.200 0.000 0.955 281 D HN 0.135 nan 8.370 nan 0.000 0.465 282 S N 0.610 116.189 115.700 -0.202 0.000 2.370 282 S HA -0.117 4.341 4.470 -0.020 0.000 0.226 282 S C 2.220 176.742 174.600 -0.130 0.000 1.033 282 S CA 0.813 58.924 58.200 -0.148 0.000 1.011 282 S CB -0.066 63.050 63.200 -0.141 0.000 0.852 282 S HN 0.349 nan 8.310 nan 0.000 0.457 283 I N -0.183 120.271 120.570 -0.193 0.000 2.260 283 I HA -0.013 4.145 4.170 -0.020 0.000 0.237 283 I C 1.991 178.067 176.117 -0.069 0.000 1.075 283 I CA 0.894 62.117 61.300 -0.129 0.000 1.376 283 I CB -1.035 36.791 38.000 -0.290 0.000 1.107 283 I HN 0.151 nan 8.210 nan 0.000 0.420 284 I N 2.258 122.745 120.570 -0.138 0.000 2.113 284 I HA -0.361 3.797 4.170 -0.020 0.000 0.242 284 I C 2.473 178.541 176.117 -0.082 0.000 1.057 284 I CA 1.994 63.227 61.300 -0.110 0.000 1.314 284 I CB -0.890 37.013 38.000 -0.162 0.000 1.022 284 I HN 0.408 nan 8.210 nan 0.000 0.408 285 N N 0.912 119.557 118.700 -0.092 0.000 2.270 285 N HA -0.081 4.647 4.740 -0.020 0.000 0.181 285 N C 1.860 177.341 175.510 -0.049 0.000 1.016 285 N CA 1.512 54.520 53.050 -0.070 0.000 0.870 285 N CB -0.421 38.019 38.487 -0.078 0.000 0.979 285 N HN 0.458 nan 8.380 nan 0.000 0.431 286 G N 0.529 109.306 108.800 -0.037 0.000 2.598 286 G HA2 -0.154 3.794 3.960 -0.020 0.000 0.215 286 G HA3 -0.154 3.794 3.960 -0.020 0.000 0.215 286 G C 1.694 176.594 174.900 -0.001 0.000 1.131 286 G CA 0.954 46.046 45.100 -0.013 0.000 0.785 286 G HN 0.456 nan 8.290 nan 0.000 0.539 287 S N -0.020 115.679 115.700 -0.002 0.000 2.362 287 S HA -0.036 4.422 4.470 -0.020 0.000 0.221 287 S C 0.946 175.515 174.600 -0.053 0.000 1.032 287 S CA 0.160 58.351 58.200 -0.015 0.000 0.973 287 S CB -0.316 62.872 63.200 -0.020 0.000 0.849 287 S HN 0.271 nan 8.310 nan 0.000 0.465 288 D N 2.385 122.755 120.400 -0.050 0.000 2.877 288 D HA -0.128 4.500 4.640 -0.020 0.000 0.220 288 D C 0.042 176.312 176.300 -0.051 0.000 1.089 288 D CA 0.533 54.504 54.000 -0.048 0.000 0.811 288 D CB -0.115 40.662 40.800 -0.038 0.000 1.162 288 D HN 0.451 nan 8.370 nan 0.000 0.513 289 N N 2.419 121.091 118.700 -0.048 0.000 2.617 289 N HA -0.104 4.624 4.740 -0.020 0.000 0.198 289 N C 1.145 176.640 175.510 -0.026 0.000 1.317 289 N CA 0.263 53.286 53.050 -0.046 0.000 0.892 289 N CB 0.120 38.588 38.487 -0.030 0.000 1.041 289 N HN 0.440 nan 8.380 nan 0.000 0.450 290 K N 0.231 120.617 120.400 -0.025 0.000 2.360 290 K HA 0.146 4.454 4.320 -0.020 0.000 0.196 290 K C 1.125 177.715 176.600 -0.016 0.000 1.049 290 K CA -0.106 56.173 56.287 -0.013 0.000 1.049 290 K CB 0.181 32.675 32.500 -0.011 0.000 0.881 290 K HN 0.337 nan 8.250 nan 0.000 0.542 291 I N -2.597 117.955 120.570 -0.029 0.000 4.471 291 I HA 0.354 4.512 4.170 -0.020 0.000 0.326 291 I C 2.068 178.159 176.117 -0.044 0.000 1.300 291 I CA 0.838 62.119 61.300 -0.031 0.000 1.237 291 I CB 1.046 39.027 38.000 -0.031 0.000 1.195 291 I HN 0.107 nan 8.210 nan 0.000 0.427 292 A N 0.680 123.456 122.820 -0.073 0.000 2.072 292 A HA 0.099 4.407 4.320 -0.020 0.000 0.216 292 A C 1.726 179.209 177.584 -0.169 0.000 1.156 292 A CA 0.960 52.914 52.037 -0.138 0.000 0.701 292 A CB -0.187 18.697 19.000 -0.193 0.000 0.816 292 A HN 0.432 nan 8.150 nan 0.000 0.458 293 L N -1.232 119.945 121.223 -0.076 0.000 2.556 293 L HA 0.373 4.701 4.340 -0.020 0.000 0.226 293 L C 1.527 178.429 176.870 0.053 0.000 1.089 293 L CA 0.629 55.477 54.840 0.013 0.000 0.864 293 L CB -0.506 41.581 42.059 0.048 0.000 1.067 293 L HN 0.293 nan 8.230 nan 0.000 0.477 294 A N 0.202 123.039 122.820 0.028 0.000 2.409 294 A HA 0.532 4.840 4.320 -0.020 0.000 0.246 294 A C 0.523 178.135 177.584 0.048 0.000 1.099 294 A CA 0.252 52.314 52.037 0.042 0.000 0.789 294 A CB -0.107 18.904 19.000 0.017 0.000 1.053 294 A HN 0.249 nan 8.150 nan 0.000 0.503 295 A N -0.183 122.673 122.820 0.059 0.000 2.347 295 A HA 0.629 4.938 4.320 -0.020 0.000 0.287 295 A C 0.534 178.057 177.584 -0.102 0.000 1.199 295 A CA 0.397 52.439 52.037 0.008 0.000 0.851 295 A CB -0.386 18.670 19.000 0.095 0.000 1.118 295 A HN 1.875 nan 8.150 nan 0.000 0.525 296 R N 3.861 124.268 120.500 -0.155 0.000 2.575 296 R HA 0.755 5.084 4.340 -0.020 0.000 0.293 296 R C -3.422 172.752 176.300 -0.210 0.000 0.983 296 R CA -1.874 54.136 56.100 -0.150 0.000 0.887 296 R CB 0.297 30.550 30.300 -0.079 0.000 1.184 296 R HN 0.612 nan 8.270 nan 0.000 0.445 297 P HA 0.249 nan 4.420 nan 0.000 0.269 297 P C -0.216 177.015 177.300 -0.114 0.000 1.209 297 P CA -0.280 62.702 63.100 -0.197 0.000 0.776 297 P CB 1.189 32.800 31.700 -0.148 0.000 0.876 298 V N -0.246 119.608 119.914 -0.099 0.000 2.864 298 V HA 0.641 4.750 4.120 -0.020 0.000 0.314 298 V C -0.440 175.747 176.094 0.153 0.000 1.073 298 V CA -0.974 61.339 62.300 0.021 0.000 0.956 298 V CB 2.255 34.039 31.823 -0.064 0.000 1.023 298 V HN 0.381 nan 8.190 nan 0.000 0.435 299 K N 2.395 122.947 120.400 0.254 0.000 2.323 299 K HA 0.778 5.086 4.320 -0.020 0.000 0.259 299 K C -0.257 176.579 176.600 0.393 0.000 0.947 299 K CA -0.329 56.111 56.287 0.255 0.000 0.819 299 K CB 1.878 34.465 32.500 0.145 0.000 1.109 299 K HN 1.198 nan 8.250 nan 0.000 0.429 300 A N 5.186 128.218 122.820 0.353 0.000 2.388 300 A HA 0.382 4.690 4.320 -0.020 0.000 0.257 300 A C -0.047 177.528 177.584 -0.015 0.000 1.095 300 A CA -0.490 51.590 52.037 0.072 0.000 0.791 300 A CB 0.087 19.059 19.000 -0.047 0.000 1.029 300 A HN 0.781 nan 8.150 nan 0.000 0.489 301 I N 2.505 122.996 120.570 -0.132 0.000 2.330 301 I HA 0.245 4.403 4.170 -0.020 0.000 0.286 301 I C 0.415 176.451 176.117 -0.134 0.000 1.025 301 I CA -0.004 61.251 61.300 -0.075 0.000 1.197 301 I CB 1.362 39.332 38.000 -0.049 0.000 1.358 301 I HN 0.675 nan 8.210 nan 0.000 0.467 302 T N 6.531 121.036 114.554 -0.081 0.000 2.809 302 T HA 0.591 4.929 4.350 -0.020 0.000 0.296 302 T C -1.810 172.859 174.700 -0.052 0.000 1.015 302 T CA -1.215 60.840 62.100 -0.076 0.000 0.954 302 T CB 1.144 69.982 68.868 -0.049 0.000 0.950 302 T HN 0.404 nan 8.240 nan 0.000 0.450 303 P HA 0.534 nan 4.420 nan 0.000 0.278 303 P C -2.950 174.269 177.300 -0.134 0.000 1.266 303 P CA -1.885 61.163 63.100 -0.085 0.000 0.807 303 P CB -0.248 31.415 31.700 -0.063 0.000 1.094 304 P HA 0.052 nan 4.420 nan 0.000 0.265 304 P C -0.319 176.822 177.300 -0.266 0.000 1.187 304 P CA 0.382 63.285 63.100 -0.329 0.000 0.766 304 P CB -0.063 31.280 31.700 -0.595 0.000 0.820 305 T N 5.137 119.534 114.554 -0.262 0.000 2.794 305 T HA 0.273 4.611 4.350 -0.020 0.000 0.296 305 T C -2.115 172.454 174.700 -0.217 0.000 0.949 305 T CA -1.134 60.843 62.100 -0.205 0.000 1.101 305 T CB -0.092 68.653 68.868 -0.206 0.000 0.905 305 T HN 0.277 nan 8.240 nan 0.000 0.516 306 P HA 0.189 nan 4.420 nan 0.000 0.269 306 P C -0.438 176.788 177.300 -0.125 0.000 1.217 306 P CA -0.492 62.531 63.100 -0.129 0.000 0.783 306 P CB 0.277 31.924 31.700 -0.089 0.000 0.898 307 A N 1.974 124.736 122.820 -0.097 0.000 2.583 307 A HA 0.049 4.357 4.320 -0.020 0.000 0.249 307 A C 0.115 177.641 177.584 -0.097 0.000 1.035 307 A CA 0.315 52.297 52.037 -0.091 0.000 0.777 307 A CB -0.870 18.090 19.000 -0.067 0.000 0.942 307 A HN 0.355 nan 8.150 nan 0.000 0.516 308 V N 5.747 125.593 119.914 -0.113 0.000 2.348 308 V HA 0.174 4.283 4.120 -0.020 0.000 0.270 308 V C 1.629 177.676 176.094 -0.079 0.000 1.037 308 V CA -0.259 61.981 62.300 -0.100 0.000 0.872 308 V CB 0.780 32.525 31.823 -0.130 0.000 1.002 308 V HN 1.097 nan 8.190 nan 0.000 0.464 309 R N 3.998 124.461 120.500 -0.061 0.000 2.117 309 R HA -0.107 4.222 4.340 -0.020 0.000 0.243 309 R C 1.330 177.607 176.300 -0.038 0.000 1.143 309 R CA 1.561 57.628 56.100 -0.055 0.000 0.968 309 R CB 0.016 30.288 30.300 -0.046 0.000 0.863 309 R HN 0.805 nan 8.270 nan 0.000 0.444 310 A N 0.695 123.518 122.820 0.005 0.000 3.118 310 A HA 0.301 4.609 4.320 -0.020 0.000 0.256 310 A C -0.778 176.886 177.584 0.134 0.000 1.667 310 A CA -0.107 51.985 52.037 0.092 0.000 1.338 310 A CB 0.162 19.237 19.000 0.126 0.000 1.127 310 A HN 0.172 nan 8.150 nan 0.000 0.634 311 S N 0.148 115.883 115.700 0.059 0.000 2.627 311 S HA 0.588 5.046 4.470 -0.020 0.000 0.283 311 S C -1.097 173.531 174.600 0.047 0.000 1.127 311 S CA -0.603 57.651 58.200 0.090 0.000 0.863 311 S CB 1.284 64.466 63.200 -0.031 0.000 1.121 311 S HN 0.674 nan 8.310 nan 0.000 0.479 312 W N 3.261 124.529 121.300 -0.053 0.000 2.282 312 W HA 0.568 5.216 4.660 -0.020 0.000 0.322 312 W C -1.905 174.447 176.519 -0.278 0.000 1.011 312 W CA -0.609 56.642 57.345 -0.157 0.000 1.392 312 W CB 0.481 29.977 29.460 0.060 0.000 1.215 312 W HN 0.346 nan 8.180 nan 0.000 0.394 313 V N 7.635 127.093 119.914 -0.760 0.000 2.394 313 V HA 0.405 4.513 4.120 -0.020 0.000 0.282 313 V C 0.082 175.734 176.094 -0.737 0.000 1.031 313 V CA -0.156 61.658 62.300 -0.810 0.000 0.881 313 V CB 0.985 31.842 31.823 -1.610 0.000 0.982 313 V HN 0.668 nan 8.190 nan 0.000 0.451 314 H N 2.631 121.575 119.070 -0.209 0.000 2.948 314 H HA 0.893 5.437 4.556 -0.019 0.000 0.315 314 H C -1.125 174.426 175.328 0.371 0.000 1.360 314 H CA -1.329 54.727 56.048 0.012 0.000 1.125 314 H CB 2.134 31.942 29.762 0.075 0.000 1.844 314 H HN 0.464 nan 8.280 nan 0.000 0.529 315 K N 0.969 121.431 120.400 0.103 0.000 2.580 315 K HA 0.275 4.583 4.320 -0.020 0.000 0.258 315 K C -1.528 175.152 176.600 0.134 0.000 0.936 315 K CA -0.071 56.246 56.287 0.050 0.000 0.852 315 K CB 2.092 34.660 32.500 0.113 0.000 1.329 315 K HN 0.941 nan 8.250 nan 0.000 0.430 316 T N -0.021 114.627 114.554 0.158 0.000 2.934 316 T HA 0.887 5.225 4.350 -0.020 0.000 0.283 316 T C 0.256 175.063 174.700 0.179 0.000 1.005 316 T CA -0.485 61.771 62.100 0.261 0.000 1.041 316 T CB 1.679 70.638 68.868 0.152 0.000 1.042 316 T HN 0.669 nan 8.240 nan 0.000 0.505 317 G N -0.770 108.143 108.800 0.188 0.000 2.718 317 G HA2 0.768 4.716 3.960 -0.020 0.000 0.295 317 G HA3 0.768 4.716 3.960 -0.020 0.000 0.295 317 G C -1.576 173.427 174.900 0.171 0.000 1.421 317 G CA -0.625 44.587 45.100 0.187 0.000 0.902 317 G HN 1.196 nan 8.290 nan 0.000 0.501 318 A N 0.325 123.245 122.820 0.167 0.000 2.577 318 A HA 0.939 5.247 4.320 -0.020 0.000 0.297 318 A C -0.089 177.585 177.584 0.151 0.000 1.060 318 A CA 0.140 52.276 52.037 0.166 0.000 0.697 318 A CB 1.444 20.507 19.000 0.105 0.000 1.281 318 A HN 1.851 nan 8.150 nan 0.000 0.402 319 T N -1.604 113.072 114.554 0.205 0.000 2.724 319 T HA 0.660 4.998 4.350 -0.020 0.000 0.274 319 T C 1.343 176.151 174.700 0.181 0.000 0.984 319 T CA 0.132 62.328 62.100 0.161 0.000 1.024 319 T CB 0.999 70.007 68.868 0.234 0.000 1.320 319 T HN 1.565 nan 8.240 nan 0.000 0.555 320 G N -0.458 108.435 108.800 0.155 0.000 2.450 320 G HA2 0.178 4.126 3.960 -0.020 0.000 0.220 320 G HA3 0.178 4.126 3.960 -0.020 0.000 0.220 320 G C 1.141 176.138 174.900 0.163 0.000 1.130 320 G CA 0.594 45.773 45.100 0.133 0.000 0.760 320 G HN 1.138 nan 8.290 nan 0.000 0.557 321 G N -1.339 107.613 108.800 0.254 0.000 3.228 321 G HA2 0.470 4.418 3.960 -0.020 0.000 0.245 321 G HA3 0.470 4.418 3.960 -0.020 0.000 0.245 321 G C -0.401 174.527 174.900 0.046 0.000 1.051 321 G CA -0.444 44.735 45.100 0.132 0.000 0.809 321 G HN 0.178 nan 8.290 nan 0.000 0.531 322 F N -0.232 119.857 119.950 0.232 0.000 2.588 322 F HA 0.702 5.216 4.527 -0.021 0.000 0.314 322 F C 0.341 176.284 175.800 0.238 0.000 1.069 322 F CA -1.179 56.995 58.000 0.289 0.000 0.931 322 F CB 2.502 41.700 39.000 0.330 0.000 1.260 322 F HN -0.000 nan 8.300 nan 0.000 0.465 323 G N 0.768 109.841 108.800 0.454 0.000 2.683 323 G HA2 0.559 4.507 3.960 -0.020 0.000 0.299 323 G HA3 0.559 4.507 3.960 -0.020 0.000 0.299 323 G C -1.416 173.661 174.900 0.294 0.000 1.432 323 G CA -0.686 44.575 45.100 0.268 0.000 0.978 323 G HN 0.746 nan 8.290 nan 0.000 0.513 324 S N 1.004 116.850 115.700 0.244 0.000 2.634 324 S HA 0.863 5.321 4.470 -0.020 0.000 0.296 324 S C -1.468 173.326 174.600 0.322 0.000 1.104 324 S CA -0.989 57.371 58.200 0.267 0.000 0.920 324 S CB 2.468 65.819 63.200 0.251 0.000 1.111 324 S HN 1.064 nan 8.310 nan 0.000 0.493 325 Y N 0.067 120.469 120.300 0.171 0.000 2.480 325 Y HA 0.592 5.130 4.550 -0.020 0.000 0.329 325 Y C -1.987 174.053 175.900 0.233 0.000 1.127 325 Y CA -0.832 57.381 58.100 0.189 0.000 1.037 325 Y CB 1.485 40.054 38.460 0.183 0.000 1.320 325 Y HN 0.783 nan 8.280 nan 0.000 0.446 326 V N 4.293 123.981 119.914 -0.377 0.000 2.709 326 V HA 0.995 5.104 4.120 -0.020 0.000 0.308 326 V C -0.853 174.983 176.094 -0.430 0.000 1.062 326 V CA -0.290 61.906 62.300 -0.173 0.000 0.901 326 V CB 1.547 33.518 31.823 0.247 0.000 1.003 326 V HN 1.026 nan 8.190 nan 0.000 0.425 327 A N 4.517 127.138 122.820 -0.333 0.000 2.540 327 A HA 0.990 5.298 4.320 -0.020 0.000 0.297 327 A C -1.333 175.970 177.584 -0.469 0.000 1.056 327 A CA -0.501 51.192 52.037 -0.574 0.000 0.700 327 A CB 1.663 20.226 19.000 -0.730 0.000 1.280 327 A HN 1.492 nan 8.150 nan 0.000 0.398 328 F N -0.428 119.058 119.950 -0.774 0.000 2.654 328 F HA 0.841 5.356 4.527 -0.020 0.000 0.308 328 F C -1.390 174.013 175.800 -0.662 0.000 1.108 328 F CA -1.231 56.385 58.000 -0.640 0.000 0.957 328 F CB 1.314 40.015 39.000 -0.499 0.000 1.309 328 F HN 0.312 nan 8.300 nan 0.000 0.446 329 I N 2.920 123.268 120.570 -0.371 0.000 2.437 329 I HA 0.327 4.486 4.170 -0.020 0.000 0.279 329 I C -2.042 173.942 176.117 -0.222 0.000 1.028 329 I CA -1.940 59.100 61.300 -0.434 0.000 1.142 329 I CB 1.815 39.393 38.000 -0.704 0.000 1.266 329 I HN 0.397 nan 8.210 nan 0.000 0.461 330 P HA -0.206 nan 4.420 nan 0.000 0.215 330 P C 1.339 178.569 177.300 -0.116 0.000 1.157 330 P CA 1.310 64.361 63.100 -0.081 0.000 0.874 330 P CB 0.305 31.970 31.700 -0.058 0.000 0.790 331 E N -0.503 119.627 120.200 -0.117 0.000 2.209 331 E HA -0.192 4.146 4.350 -0.020 0.000 0.196 331 E C 1.242 177.781 176.600 -0.102 0.000 0.993 331 E CA 0.923 57.271 56.400 -0.085 0.000 0.819 331 E CB -0.028 29.652 29.700 -0.033 0.000 0.745 331 E HN 0.187 nan 8.360 nan 0.000 0.477 332 K N 0.024 120.327 120.400 -0.161 0.000 2.358 332 K HA 0.046 4.355 4.320 -0.020 0.000 0.197 332 K C -0.226 176.272 176.600 -0.170 0.000 1.025 332 K CA 0.140 56.333 56.287 -0.156 0.000 1.104 332 K CB 0.669 33.051 32.500 -0.196 0.000 0.855 332 K HN 0.118 nan 8.250 nan 0.000 0.531 333 E N 0.884 120.986 120.200 -0.164 0.000 2.440 333 E HA -0.231 4.107 4.350 -0.020 0.000 0.246 333 E C -0.655 175.848 176.600 -0.162 0.000 1.165 333 E CA 0.306 56.606 56.400 -0.165 0.000 0.726 333 E CB -1.430 28.169 29.700 -0.168 0.000 1.271 333 E HN 0.037 nan 8.360 nan 0.000 0.397 334 L N 0.020 121.146 121.223 -0.161 0.000 2.346 334 L HA 0.800 5.129 4.340 -0.020 0.000 0.274 334 L C 0.430 177.223 176.870 -0.129 0.000 1.007 334 L CA 0.263 55.029 54.840 -0.124 0.000 0.818 334 L CB 2.004 43.974 42.059 -0.147 0.000 1.284 334 L HN 0.129 nan 8.230 nan 0.000 0.424 335 G N 3.614 112.368 108.800 -0.075 0.000 2.623 335 G HA2 0.635 4.583 3.960 -0.020 0.000 0.290 335 G HA3 0.635 4.583 3.960 -0.020 0.000 0.290 335 G C -2.174 172.717 174.900 -0.015 0.000 1.437 335 G CA -0.388 44.669 45.100 -0.071 0.000 0.798 335 G HN 0.712 nan 8.290 nan 0.000 0.488 336 I N -0.484 120.083 120.570 -0.006 0.000 2.918 336 I HA 0.667 4.825 4.170 -0.020 0.000 0.301 336 I C -1.488 174.685 176.117 0.093 0.000 1.312 336 I CA -0.980 60.362 61.300 0.070 0.000 1.007 336 I CB 2.332 40.390 38.000 0.097 0.000 1.281 336 I HN 0.427 nan 8.210 nan 0.000 0.440 337 V N 6.915 126.923 119.914 0.157 0.000 2.623 337 V HA 0.520 4.628 4.120 -0.020 0.000 0.304 337 V C -0.636 175.583 176.094 0.207 0.000 1.054 337 V CA -0.404 62.002 62.300 0.178 0.000 0.882 337 V CB 1.902 33.843 31.823 0.197 0.000 1.002 337 V HN 0.640 nan 8.190 nan 0.000 0.424 338 M N 6.076 125.809 119.600 0.221 0.000 2.142 338 M HA 0.602 5.071 4.480 -0.020 0.000 0.299 338 M C -1.335 175.060 176.300 0.158 0.000 0.960 338 M CA -0.120 55.312 55.300 0.221 0.000 0.920 338 M CB 1.832 34.616 32.600 0.306 0.000 1.541 338 M HN 0.396 nan 8.290 nan 0.000 0.429 339 L N 2.935 124.146 121.223 -0.019 0.000 2.333 339 L HA 0.983 5.312 4.340 -0.020 0.000 0.280 339 L C -0.383 176.320 176.870 -0.278 0.000 1.004 339 L CA -0.712 53.971 54.840 -0.262 0.000 0.820 339 L CB 1.731 43.308 42.059 -0.802 0.000 1.247 339 L HN 0.775 nan 8.230 nan 0.000 0.416 340 A N 2.051 124.959 122.820 0.146 0.000 2.475 340 A HA 0.613 4.921 4.320 -0.020 0.000 0.301 340 A C -0.617 177.296 177.584 0.548 0.000 1.059 340 A CA -0.783 51.466 52.037 0.354 0.000 0.710 340 A CB 1.333 20.543 19.000 0.351 0.000 1.288 340 A HN 0.745 nan 8.150 nan 0.000 0.408 341 N N 1.209 120.165 118.700 0.427 0.000 2.994 341 N HA 0.262 4.990 4.740 -0.020 0.000 0.306 341 N C -0.624 174.881 175.510 -0.009 0.000 1.348 341 N CA -0.192 52.800 53.050 -0.097 0.000 1.109 341 N CB 0.273 38.673 38.487 -0.144 0.000 1.415 341 N HN 0.613 nan 8.380 nan 0.000 0.529 342 K N 0.255 120.744 120.400 0.147 0.000 2.575 342 K HA 0.185 4.493 4.320 -0.020 0.000 0.255 342 K C -1.869 174.924 176.600 0.322 0.000 0.953 342 K CA -0.597 55.810 56.287 0.200 0.000 0.840 342 K CB 1.060 33.670 32.500 0.184 0.000 1.303 342 K HN 0.016 nan 8.250 nan 0.000 0.438 343 N N 4.028 122.875 118.700 0.245 0.000 2.439 343 N HA 0.156 4.884 4.740 -0.020 0.000 0.243 343 N C -1.439 174.193 175.510 0.203 0.000 1.088 343 N CA -0.086 53.086 53.050 0.203 0.000 0.940 343 N CB 0.060 38.634 38.487 0.145 0.000 1.180 343 N HN 0.459 nan 8.380 nan 0.000 0.505 344 Y N 1.651 121.997 120.300 0.078 0.000 2.567 344 Y HA 0.757 5.295 4.550 -0.021 0.000 0.333 344 Y C -2.532 173.391 175.900 0.038 0.000 1.106 344 Y CA -3.429 54.701 58.100 0.049 0.000 1.157 344 Y CB -0.522 37.962 38.460 0.039 0.000 1.277 344 Y HN 0.300 nan 8.280 nan 0.000 0.490 345 P HA -0.043 nan 4.420 nan 0.000 0.259 345 P C 0.075 177.268 177.300 -0.179 0.000 1.163 345 P CA 0.574 63.641 63.100 -0.055 0.000 0.760 345 P CB 0.659 32.378 31.700 0.032 0.000 0.762 346 N N 4.991 123.586 118.700 -0.175 0.000 2.104 346 N HA -0.132 4.596 4.740 -0.020 0.000 0.190 346 N C -0.841 174.569 175.510 -0.167 0.000 1.024 346 N CA 1.743 54.672 53.050 -0.202 0.000 0.853 346 N CB -1.774 36.631 38.487 -0.137 0.000 1.008 346 N HN 0.446 nan 8.380 nan 0.000 0.424 347 P HA -0.075 nan 4.420 nan 0.000 0.218 347 P C 0.964 178.240 177.300 -0.040 0.000 1.148 347 P CA 1.486 64.545 63.100 -0.068 0.000 0.822 347 P CB -0.071 31.601 31.700 -0.046 0.000 0.784 348 A N -0.047 122.775 122.820 0.004 0.000 1.933 348 A HA -0.207 4.101 4.320 -0.020 0.000 0.218 348 A C 2.218 179.871 177.584 0.115 0.000 1.175 348 A CA 1.397 53.491 52.037 0.095 0.000 0.628 348 A CB -0.921 18.213 19.000 0.224 0.000 0.814 348 A HN 0.112 nan 8.150 nan 0.000 0.444 349 R N -0.650 119.856 120.500 0.009 0.000 2.062 349 R HA -0.059 4.270 4.340 -0.020 0.000 0.231 349 R C 1.995 178.205 176.300 -0.150 0.000 1.136 349 R CA 1.477 57.545 56.100 -0.052 0.000 0.948 349 R CB -0.800 29.311 30.300 -0.314 0.000 0.845 349 R HN 0.337 nan 8.270 nan 0.000 0.430 350 V N 1.863 121.593 119.914 -0.307 0.000 2.407 350 V HA -0.243 3.866 4.120 -0.020 0.000 0.248 350 V C 1.925 178.104 176.094 0.142 0.000 1.055 350 V CA 2.024 64.255 62.300 -0.114 0.000 1.049 350 V CB -0.545 31.232 31.823 -0.076 0.000 0.662 350 V HN 0.287 nan 8.190 nan 0.000 0.455 351 D N 0.286 120.733 120.400 0.079 0.000 2.097 351 D HA -0.125 4.503 4.640 -0.020 0.000 0.195 351 D C 2.189 178.624 176.300 0.225 0.000 0.989 351 D CA 1.653 55.728 54.000 0.126 0.000 0.827 351 D CB -0.144 40.690 40.800 0.056 0.000 0.966 351 D HN 0.367 nan 8.370 nan 0.000 0.456 352 A N 0.584 123.516 122.820 0.186 0.000 1.902 352 A HA 0.014 4.322 4.320 -0.020 0.000 0.217 352 A C 2.361 180.101 177.584 0.259 0.000 1.181 352 A CA 2.346 54.494 52.037 0.184 0.000 0.623 352 A CB -0.950 18.132 19.000 0.136 0.000 0.818 352 A HN 0.288 nan 8.150 nan 0.000 0.443 353 A N -1.608 121.427 122.820 0.358 0.000 1.902 353 A HA -0.185 4.123 4.320 -0.020 0.000 0.217 353 A C 2.009 179.907 177.584 0.523 0.000 1.181 353 A CA 1.574 53.895 52.037 0.473 0.000 0.623 353 A CB -0.935 18.521 19.000 0.760 0.000 0.818 353 A HN 0.824 nan 8.150 nan 0.000 0.443 354 W N 0.486 122.027 121.300 0.401 0.000 2.355 354 W HA -0.177 4.471 4.660 -0.020 0.000 0.309 354 W C 2.934 179.596 176.519 0.238 0.000 1.206 354 W CA 3.452 60.998 57.345 0.334 0.000 1.284 354 W CB -0.503 29.019 29.460 0.102 0.000 1.145 354 W HN 0.487 nan 8.180 nan 0.000 0.502 355 Q N 0.540 120.584 119.800 0.406 0.000 2.030 355 Q HA -0.218 4.111 4.340 -0.020 0.000 0.204 355 Q C 1.938 177.958 176.000 0.034 0.000 0.986 355 Q CA 2.522 58.456 55.803 0.218 0.000 0.843 355 Q CB -1.247 27.626 28.738 0.225 0.000 0.904 355 Q HN 0.591 nan 8.270 nan 0.000 0.420 356 I N -0.267 120.348 120.570 0.074 0.000 2.127 356 I HA -0.225 3.933 4.170 -0.020 0.000 0.241 356 I C 2.333 178.445 176.117 -0.008 0.000 1.075 356 I CA 1.121 62.435 61.300 0.024 0.000 1.334 356 I CB -0.147 37.880 38.000 0.046 0.000 1.040 356 I HN 0.298 nan 8.210 nan 0.000 0.405 357 L N 0.435 121.665 121.223 0.012 0.000 2.093 357 L HA -0.197 4.131 4.340 -0.020 0.000 0.208 357 L C 2.212 179.025 176.870 -0.096 0.000 1.085 357 L CA 1.666 56.495 54.840 -0.020 0.000 0.755 357 L CB -1.390 40.690 42.059 0.036 0.000 0.904 357 L HN 0.354 nan 8.230 nan 0.000 0.435 358 N N -0.291 118.232 118.700 -0.295 0.000 2.166 358 N HA -0.185 4.543 4.740 -0.020 0.000 0.186 358 N C 1.761 177.172 175.510 -0.164 0.000 1.019 358 N CA 1.208 54.024 53.050 -0.390 0.000 0.856 358 N CB 0.254 38.069 38.487 -1.121 0.000 0.993 358 N HN 0.339 nan 8.380 nan 0.000 0.426 359 A N 1.126 123.870 122.820 -0.127 0.000 2.019 359 A HA -0.028 4.280 4.320 -0.020 0.000 0.219 359 A C 1.903 179.478 177.584 -0.014 0.000 1.164 359 A CA 0.769 52.774 52.037 -0.052 0.000 0.644 359 A CB -0.358 18.617 19.000 -0.041 0.000 0.805 359 A HN 0.348 nan 8.150 nan 0.000 0.449 360 L N -0.858 120.368 121.223 0.005 0.000 2.629 360 L HA 0.384 4.712 4.340 -0.020 0.000 0.230 360 L C 0.992 177.941 176.870 0.131 0.000 1.151 360 L CA 0.322 55.211 54.840 0.083 0.000 0.924 360 L CB -1.298 40.835 42.059 0.124 0.000 1.137 360 L HN 0.719 nan 8.230 nan 0.000 0.457 361 Q N 0.000 119.848 119.800 0.080 0.000 2.315 361 Q HA 0.000 4.328 4.340 -0.020 0.000 0.214 361 Q CA 0.000 55.866 55.803 0.105 0.000 1.022 361 Q CB 0.000 28.798 28.738 0.100 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481