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 3o86_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 XXXXXXXIAL 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 0.000 177.510 177.584 -0.123 0.000 1.274 4 A CA 0.000 51.988 52.037 -0.082 0.000 0.836 4 A CB 0.000 18.936 19.000 -0.106 0.000 0.831 5 P HA 0.137 nan 4.420 nan 0.000 0.266 5 P C 0.753 177.969 177.300 -0.140 0.000 1.193 5 P CA 0.067 63.054 63.100 -0.189 0.000 0.770 5 P CB 0.520 32.039 31.700 -0.303 0.000 0.836 6 Q N 1.428 121.182 119.800 -0.078 0.000 2.170 6 Q HA -0.261 4.066 4.340 -0.021 0.000 0.203 6 Q C 1.948 177.915 176.000 -0.054 0.000 0.976 6 Q CA 1.387 57.167 55.803 -0.038 0.000 0.858 6 Q CB -0.026 28.700 28.738 -0.020 0.000 0.907 6 Q HN 0.521 nan 8.270 nan 0.000 0.433 7 Q N 0.067 119.805 119.800 -0.103 0.000 2.124 7 Q HA -0.180 4.147 4.340 -0.021 0.000 0.202 7 Q C 1.883 177.797 176.000 -0.142 0.000 0.977 7 Q CA 1.434 57.168 55.803 -0.115 0.000 0.850 7 Q CB -0.023 28.627 28.738 -0.146 0.000 0.901 7 Q HN 0.513 nan 8.270 nan 0.000 0.429 8 I N 0.445 120.886 120.570 -0.215 0.000 2.233 8 I HA -0.224 3.934 4.170 -0.021 0.000 0.243 8 I C 2.253 178.332 176.117 -0.064 0.000 1.093 8 I CA 1.105 62.282 61.300 -0.205 0.000 1.380 8 I CB -0.495 37.297 38.000 -0.347 0.000 1.067 8 I HN 0.323 nan 8.210 nan 0.000 0.413 9 N N 1.381 120.124 118.700 0.072 0.000 2.037 9 N HA -0.269 4.459 4.740 -0.021 0.000 0.196 9 N C 1.479 177.090 175.510 0.168 0.000 1.034 9 N CA 2.279 55.477 53.050 0.246 0.000 0.861 9 N CB -0.035 38.601 38.487 0.248 0.000 1.039 9 N HN 0.198 nan 8.380 nan 0.000 0.427 10 D N -0.210 120.235 120.400 0.076 0.000 2.097 10 D HA -0.130 4.497 4.640 -0.021 0.000 0.195 10 D C 1.919 178.237 176.300 0.030 0.000 0.989 10 D CA 0.740 54.779 54.000 0.065 0.000 0.827 10 D CB -0.446 40.370 40.800 0.026 0.000 0.966 10 D HN 0.361 nan 8.370 nan 0.000 0.456 11 I N 0.462 121.015 120.570 -0.028 0.000 2.315 11 I HA -0.194 3.963 4.170 -0.021 0.000 0.248 11 I C 2.105 178.175 176.117 -0.080 0.000 1.117 11 I CA 0.824 62.098 61.300 -0.042 0.000 1.404 11 I CB -0.053 37.914 38.000 -0.055 0.000 1.071 11 I HN -0.189 nan 8.210 nan 0.000 0.419 12 V N 0.272 120.073 119.914 -0.188 0.000 2.261 12 V HA -0.336 3.771 4.120 -0.021 0.000 0.246 12 V C 2.384 178.347 176.094 -0.219 0.000 1.047 12 V CA 2.446 64.543 62.300 -0.340 0.000 1.015 12 V CB -1.072 30.206 31.823 -0.908 0.000 0.642 12 V HN 0.479 nan 8.190 nan 0.000 0.446 13 H N -0.191 118.853 119.070 -0.044 0.000 2.357 13 H HA -0.055 4.489 4.556 -0.021 0.000 0.301 13 H C 2.500 177.856 175.328 0.046 0.000 1.082 13 H CA 1.533 57.654 56.048 0.121 0.000 1.342 13 H CB -0.063 29.797 29.762 0.164 0.000 1.389 13 H HN 0.261 nan 8.280 nan 0.000 0.511 14 R N -0.494 120.079 120.500 0.122 0.000 2.189 14 R HA -0.054 4.273 4.340 -0.021 0.000 0.223 14 R C 1.547 177.857 176.300 0.017 0.000 1.092 14 R CA 1.554 57.692 56.100 0.064 0.000 0.989 14 R CB 0.101 30.430 30.300 0.049 0.000 0.876 14 R HN 0.301 nan 8.270 nan 0.000 0.457 15 T N 0.455 115.001 114.554 -0.015 0.000 2.983 15 T HA 0.105 4.443 4.350 -0.021 0.000 0.250 15 T C 1.712 176.352 174.700 -0.099 0.000 1.037 15 T CA 0.411 62.491 62.100 -0.033 0.000 1.142 15 T CB 0.220 69.078 68.868 -0.017 0.000 0.876 15 T HN 0.005 nan 8.240 nan 0.000 0.455 16 I N 1.704 122.162 120.570 -0.187 0.000 2.480 16 I HA -0.030 4.128 4.170 -0.021 0.000 0.251 16 I C 2.554 178.400 176.117 -0.451 0.000 1.124 16 I CA 1.140 62.201 61.300 -0.398 0.000 1.444 16 I CB -1.660 35.907 38.000 -0.723 0.000 1.098 16 I HN 0.216 nan 8.210 nan 0.000 0.428 17 T N 2.456 116.840 114.554 -0.283 0.000 2.665 17 T HA -0.098 4.239 4.350 -0.021 0.000 0.268 17 T C -0.274 174.340 174.700 -0.144 0.000 1.035 17 T CA 1.855 63.844 62.100 -0.186 0.000 1.151 17 T CB -1.217 67.674 68.868 0.039 0.000 0.862 17 T HN 0.223 nan 8.240 nan 0.000 0.438 18 P HA 0.011 nan 4.420 nan 0.000 0.217 18 P C 1.607 178.845 177.300 -0.103 0.000 1.150 18 P CA 0.472 63.529 63.100 -0.072 0.000 0.832 18 P CB -0.157 31.520 31.700 -0.038 0.000 0.787 19 L N -0.577 120.560 121.223 -0.144 0.000 2.012 19 L HA -0.150 4.177 4.340 -0.021 0.000 0.210 19 L C 2.190 178.920 176.870 -0.234 0.000 1.073 19 L CA 1.826 56.564 54.840 -0.170 0.000 0.748 19 L CB -1.170 40.776 42.059 -0.189 0.000 0.891 19 L HN -0.142 nan 8.230 nan 0.000 0.431 20 I N -0.741 119.661 120.570 -0.280 0.000 2.226 20 I HA -0.303 3.855 4.170 -0.021 0.000 0.245 20 I C 2.735 178.758 176.117 -0.156 0.000 1.100 20 I CA 1.608 62.752 61.300 -0.260 0.000 1.374 20 I CB -0.446 37.374 38.000 -0.299 0.000 1.057 20 I HN 0.386 nan 8.210 nan 0.000 0.413 21 E N 0.609 120.740 120.200 -0.116 0.000 2.051 21 E HA -0.312 4.026 4.350 -0.021 0.000 0.192 21 E C 2.385 178.948 176.600 -0.062 0.000 0.991 21 E CA 1.904 58.264 56.400 -0.067 0.000 0.799 21 E CB -0.628 29.046 29.700 -0.044 0.000 0.748 21 E HN 0.678 nan 8.360 nan 0.000 0.449 22 Q N -0.200 119.559 119.800 -0.068 0.000 2.124 22 Q HA -0.077 4.251 4.340 -0.021 0.000 0.202 22 Q C 2.152 178.125 176.000 -0.046 0.000 0.977 22 Q CA 1.761 57.536 55.803 -0.046 0.000 0.850 22 Q CB -0.567 28.149 28.738 -0.037 0.000 0.901 22 Q HN 0.521 nan 8.270 nan 0.000 0.429 23 Q N -0.640 119.108 119.800 -0.087 0.000 2.319 23 Q HA 0.158 4.486 4.340 -0.021 0.000 0.202 23 Q C -0.370 175.587 176.000 -0.073 0.000 0.896 23 Q CA 0.477 56.231 55.803 -0.081 0.000 0.942 23 Q CB 0.658 29.278 28.738 -0.196 0.000 1.083 23 Q HN 0.827 nan 8.270 nan 0.000 0.510 24 K N 0.902 121.257 120.400 -0.075 0.000 3.148 24 K HA -0.181 4.126 4.320 -0.021 0.000 0.267 24 K C -0.535 176.028 176.600 -0.061 0.000 0.996 24 K CA 0.233 56.486 56.287 -0.057 0.000 0.737 24 K CB -1.909 30.571 32.500 -0.033 0.000 1.308 24 K HN 0.259 nan 8.250 nan 0.000 0.470 25 I N 0.835 121.346 120.570 -0.100 0.000 2.471 25 I HA 0.020 4.178 4.170 -0.021 0.000 0.286 25 I C -0.978 175.134 176.117 -0.009 0.000 1.079 25 I CA -2.068 59.188 61.300 -0.074 0.000 1.398 25 I CB 0.865 38.756 38.000 -0.181 0.000 1.403 25 I HN 0.016 nan 8.210 nan 0.000 0.530 26 P HA 0.012 nan 4.420 nan 0.000 0.217 26 P C 0.314 177.714 177.300 0.166 0.000 1.151 26 P CA 0.473 63.584 63.100 0.018 0.000 0.828 26 P CB 0.327 31.930 31.700 -0.161 0.000 0.788 27 G N -1.160 107.776 108.800 0.227 0.000 2.746 27 G HA2 0.655 4.603 3.960 -0.021 0.000 0.297 27 G HA3 0.655 4.603 3.960 -0.021 0.000 0.297 27 G C -1.916 173.237 174.900 0.423 0.000 1.426 27 G CA -0.349 44.952 45.100 0.335 0.000 0.989 27 G HN 0.031 nan 8.290 nan 0.000 0.520 28 M N 1.487 121.362 119.600 0.458 0.000 2.470 28 M HA 0.766 5.233 4.480 -0.021 0.000 0.285 28 M C -1.357 175.251 176.300 0.513 0.000 1.213 28 M CA -0.678 54.861 55.300 0.398 0.000 0.901 28 M CB 2.343 35.060 32.600 0.195 0.000 1.718 28 M HN 0.973 nan 8.290 nan 0.000 0.469 29 A N 3.140 126.118 122.820 0.263 0.000 2.386 29 A HA 0.866 5.174 4.320 -0.021 0.000 0.311 29 A C -1.730 176.038 177.584 0.306 0.000 1.068 29 A CA -0.620 51.606 52.037 0.314 0.000 0.743 29 A CB 1.799 20.929 19.000 0.217 0.000 1.258 29 A HN 0.627 nan 8.150 nan 0.000 0.429 30 V N 0.740 120.934 119.914 0.466 0.000 2.789 30 V HA 0.810 4.917 4.120 -0.021 0.000 0.311 30 V C 0.063 176.437 176.094 0.466 0.000 1.073 30 V CA -0.225 62.333 62.300 0.430 0.000 0.921 30 V CB 1.905 34.011 31.823 0.471 0.000 1.009 30 V HN 1.433 nan 8.190 nan 0.000 0.426 31 A N 3.746 126.780 122.820 0.357 0.000 2.356 31 A HA 0.872 5.180 4.320 -0.021 0.000 0.310 31 A C -1.108 176.605 177.584 0.214 0.000 1.075 31 A CA -0.536 51.669 52.037 0.279 0.000 0.746 31 A CB 1.721 20.869 19.000 0.245 0.000 1.221 31 A HN 0.651 nan 8.150 nan 0.000 0.443 32 V N 3.355 123.405 119.914 0.227 0.000 2.435 32 V HA 0.373 4.481 4.120 -0.021 0.000 0.290 32 V C -0.691 175.507 176.094 0.173 0.000 1.030 32 V CA -0.295 62.125 62.300 0.200 0.000 0.881 32 V CB 1.339 33.304 31.823 0.237 0.000 0.983 32 V HN 0.718 nan 8.190 nan 0.000 0.445 33 I N 5.723 126.360 120.570 0.111 0.000 2.312 33 I HA 0.372 4.530 4.170 -0.021 0.000 0.290 33 I C -0.709 175.508 176.117 0.167 0.000 1.008 33 I CA -0.197 61.149 61.300 0.077 0.000 1.226 33 I CB 0.789 38.770 38.000 -0.031 0.000 1.371 33 I HN 0.598 nan 8.210 nan 0.000 0.468 34 Y N 5.380 125.742 120.300 0.102 0.000 2.346 34 Y HA 0.323 4.861 4.550 -0.021 0.000 0.332 34 Y C 0.219 176.167 175.900 0.080 0.000 0.985 34 Y CA -0.885 57.273 58.100 0.097 0.000 1.112 34 Y CB 1.175 39.720 38.460 0.141 0.000 1.170 34 Y HN 0.696 nan 8.280 nan 0.000 0.447 35 Q N 4.314 123.857 119.800 -0.428 0.000 2.435 35 Q HA -0.259 4.069 4.340 -0.021 0.000 0.286 35 Q C 0.996 176.918 176.000 -0.131 0.000 1.229 35 Q CA 1.248 56.866 55.803 -0.308 0.000 0.884 35 Q CB -1.661 26.859 28.738 -0.363 0.000 1.245 35 Q HN 1.404 nan 8.270 nan 0.000 0.488 36 G N -2.379 106.360 108.800 -0.102 0.000 2.176 36 G HA2 -0.247 3.701 3.960 -0.021 0.000 0.252 36 G HA3 -0.247 3.701 3.960 -0.021 0.000 0.252 36 G C -0.024 174.828 174.900 -0.080 0.000 1.024 36 G CA 0.718 45.763 45.100 -0.092 0.000 0.755 36 G HN 0.827 nan 8.290 nan 0.000 0.507 37 K N 0.320 120.686 120.400 -0.057 0.000 2.427 37 K HA 0.936 5.244 4.320 -0.021 0.000 0.252 37 K C -3.033 173.370 176.600 -0.329 0.000 0.931 37 K CA -1.342 54.839 56.287 -0.177 0.000 0.793 37 K CB 2.735 35.140 32.500 -0.158 0.000 1.211 37 K HN 0.210 nan 8.250 nan 0.000 0.426 38 P HA 0.529 nan 4.420 nan 0.000 0.292 38 P C -1.374 175.281 177.300 -1.075 0.000 1.283 38 P CA -0.409 62.329 63.100 -0.603 0.000 0.835 38 P CB 0.541 31.928 31.700 -0.522 0.000 1.017 39 Y N 1.148 121.153 120.300 -0.493 0.000 2.391 39 Y HA 0.454 4.992 4.550 -0.021 0.000 0.341 39 Y C -0.071 175.470 175.900 -0.599 0.000 0.965 39 Y CA -0.548 57.262 58.100 -0.482 0.000 1.067 39 Y CB 1.753 40.125 38.460 -0.148 0.000 1.199 39 Y HN 0.280 nan 8.280 nan 0.000 0.450 40 Y N 2.365 122.492 120.300 -0.289 0.000 2.446 40 Y HA 0.718 5.256 4.550 -0.020 0.000 0.338 40 Y C -0.994 174.453 175.900 -0.756 0.000 1.055 40 Y CA -1.690 56.241 58.100 -0.281 0.000 1.101 40 Y CB 1.398 39.768 38.460 -0.151 0.000 1.221 40 Y HN 0.382 nan 8.280 nan 0.000 0.460 41 F N 0.033 120.037 119.950 0.089 0.000 2.581 41 F HA 0.634 5.149 4.527 -0.021 0.000 0.311 41 F C -0.306 175.286 175.800 -0.347 0.000 1.113 41 F CA -0.950 56.892 58.000 -0.264 0.000 0.935 41 F CB 2.433 41.195 39.000 -0.396 0.000 1.232 41 F HN 0.416 nan 8.300 nan 0.000 0.445 42 T N -1.303 112.989 114.554 -0.437 0.000 2.903 42 T HA 0.679 5.017 4.350 -0.021 0.000 0.299 42 T C -1.631 172.841 174.700 -0.380 0.000 1.093 42 T CA -0.709 61.276 62.100 -0.192 0.000 1.002 42 T CB 1.854 70.735 68.868 0.022 0.000 1.127 42 T HN 0.605 nan 8.240 nan 0.000 0.488 43 W N 0.490 121.875 121.300 0.142 0.000 3.127 43 W HA 0.514 5.161 4.660 -0.022 0.000 0.330 43 W C 0.789 177.341 176.519 0.054 0.000 1.187 43 W CA -0.234 57.169 57.345 0.097 0.000 1.198 43 W CB 1.742 31.265 29.460 0.106 0.000 1.408 43 W HN 1.407 nan 8.180 nan 0.000 0.529 44 G N 1.365 110.275 108.800 0.184 0.000 2.562 44 G HA2 -0.305 3.643 3.960 -0.021 0.000 0.250 44 G HA3 -0.305 3.643 3.960 -0.021 0.000 0.250 44 G C -1.764 173.006 174.900 -0.216 0.000 1.269 44 G CA -0.243 44.896 45.100 0.065 0.000 0.919 44 G HN 0.494 nan 8.290 nan 0.000 0.574 45 Y N 0.329 120.718 120.300 0.149 0.000 2.364 45 Y HA 0.609 5.148 4.550 -0.018 0.000 0.340 45 Y C 1.331 177.331 175.900 0.167 0.000 0.975 45 Y CA 0.196 58.372 58.100 0.126 0.000 1.089 45 Y CB 1.956 40.452 38.460 0.060 0.000 1.192 45 Y HN 0.850 nan 8.280 nan 0.000 0.454 46 A N 1.234 124.211 122.820 0.263 0.000 1.970 46 A HA -0.020 4.287 4.320 -0.021 0.000 0.216 46 A C 0.218 178.019 177.584 0.362 0.000 1.170 46 A CA 1.427 53.598 52.037 0.223 0.000 0.645 46 A CB 0.059 19.124 19.000 0.108 0.000 0.816 46 A HN 0.638 nan 8.150 nan 0.000 0.447 47 D N -1.223 119.418 120.400 0.401 0.000 2.479 47 D HA 0.384 5.012 4.640 -0.021 0.000 0.246 47 D C 0.520 176.999 176.300 0.298 0.000 1.336 47 D CA -0.452 53.809 54.000 0.434 0.000 0.967 47 D CB 0.716 41.761 40.800 0.409 0.000 1.275 47 D HN 0.122 nan 8.370 nan 0.000 0.577 48 I N 2.152 122.841 120.570 0.198 0.000 2.202 48 I HA -0.169 3.989 4.170 -0.021 0.000 0.242 48 I C 2.419 178.473 176.117 -0.106 0.000 1.091 48 I CA 1.089 62.328 61.300 -0.102 0.000 1.368 48 I CB -0.036 37.800 38.000 -0.274 0.000 1.058 48 I HN 0.445 nan 8.210 nan 0.000 0.410 49 A N 0.810 123.611 122.820 -0.033 0.000 1.902 49 A HA -0.185 4.123 4.320 -0.021 0.000 0.217 49 A C 2.152 179.722 177.584 -0.023 0.000 1.181 49 A CA 1.534 53.536 52.037 -0.057 0.000 0.623 49 A CB -0.351 18.599 19.000 -0.084 0.000 0.818 49 A HN 0.349 nan 8.150 nan 0.000 0.443 50 K N -0.871 119.551 120.400 0.037 0.000 2.404 50 K HA 0.131 4.439 4.320 -0.021 0.000 0.194 50 K C -0.387 176.276 176.600 0.105 0.000 1.023 50 K CA 0.164 56.492 56.287 0.070 0.000 1.094 50 K CB 0.174 32.738 32.500 0.106 0.000 0.841 50 K HN 0.431 nan 8.250 nan 0.000 0.523 51 K N 1.358 121.822 120.400 0.107 0.000 3.071 51 K HA -0.162 4.146 4.320 -0.021 0.000 0.265 51 K C -0.733 176.093 176.600 0.378 0.000 1.060 51 K CA 0.547 56.962 56.287 0.214 0.000 0.767 51 K CB -0.995 31.588 32.500 0.138 0.000 1.241 51 K HN 0.177 nan 8.250 nan 0.000 0.486 52 Q N 0.517 120.524 119.800 0.345 0.000 2.274 52 Q HA 0.258 4.586 4.340 -0.021 0.000 0.256 52 Q C -2.176 173.937 176.000 0.188 0.000 0.927 52 Q CA -1.937 54.004 55.803 0.230 0.000 0.939 52 Q CB 1.117 29.969 28.738 0.189 0.000 1.201 52 Q HN 0.104 nan 8.270 nan 0.000 0.426 53 P HA 0.120 nan 4.420 nan 0.000 0.276 53 P C -0.213 177.073 177.300 -0.023 0.000 1.244 53 P CA -0.445 62.555 63.100 -0.166 0.000 0.801 53 P CB 0.896 32.501 31.700 -0.158 0.000 1.006 54 V N 2.279 122.197 119.914 0.007 0.000 2.585 54 V HA 0.194 4.301 4.120 -0.021 0.000 0.296 54 V C 1.288 177.432 176.094 0.084 0.000 1.035 54 V CA 0.739 63.114 62.300 0.125 0.000 1.084 54 V CB 0.008 32.005 31.823 0.291 0.000 0.953 54 V HN 0.863 nan 8.190 nan 0.000 0.483 55 T N 1.456 116.063 114.554 0.089 0.000 2.858 55 T HA 0.363 4.701 4.350 -0.021 0.000 0.285 55 T C 0.487 175.215 174.700 0.048 0.000 1.052 55 T CA -0.731 61.391 62.100 0.035 0.000 1.009 55 T CB 1.635 70.501 68.868 -0.003 0.000 1.241 55 T HN 0.434 nan 8.240 nan 0.000 0.542 56 Q N -0.427 119.345 119.800 -0.046 0.000 2.488 56 Q HA -0.009 4.319 4.340 -0.021 0.000 0.211 56 Q C 1.299 177.231 176.000 -0.114 0.000 0.967 56 Q CA 0.994 56.717 55.803 -0.133 0.000 0.926 56 Q CB -0.085 28.462 28.738 -0.319 0.000 0.992 56 Q HN 0.550 nan 8.270 nan 0.000 0.506 57 Q N -0.835 118.924 119.800 -0.069 0.000 2.282 57 Q HA 0.101 4.429 4.340 -0.021 0.000 0.206 57 Q C -0.210 175.796 176.000 0.009 0.000 0.878 57 Q CA 0.211 55.966 55.803 -0.080 0.000 0.944 57 Q CB 1.035 29.706 28.738 -0.111 0.000 1.100 57 Q HN 0.045 nan 8.270 nan 0.000 0.509 58 T N 1.264 115.860 114.554 0.070 0.000 2.888 58 T HA 0.194 4.531 4.350 -0.021 0.000 0.301 58 T C 0.002 174.764 174.700 0.104 0.000 1.001 58 T CA 0.026 62.160 62.100 0.056 0.000 1.147 58 T CB 0.266 69.153 68.868 0.032 0.000 0.931 58 T HN 0.154 nan 8.240 nan 0.000 0.541 59 L N 4.065 125.311 121.223 0.037 0.000 2.305 59 L HA 0.481 4.809 4.340 -0.021 0.000 0.281 59 L C -0.464 176.410 176.870 0.007 0.000 1.085 59 L CA -0.436 54.446 54.840 0.070 0.000 0.813 59 L CB 0.360 42.404 42.059 -0.025 0.000 1.157 59 L HN 0.539 nan 8.230 nan 0.000 0.436 60 F N 0.595 120.601 119.950 0.093 0.000 2.522 60 F HA 0.343 4.859 4.527 -0.019 0.000 0.324 60 F C 0.431 176.041 175.800 -0.316 0.000 1.077 60 F CA -0.879 57.147 58.000 0.044 0.000 0.944 60 F CB 1.451 40.606 39.000 0.259 0.000 1.175 60 F HN 0.394 nan 8.300 nan 0.000 0.468 61 E N 2.770 122.476 120.200 -0.822 0.000 2.299 61 E HA 0.116 4.453 4.350 -0.021 0.000 0.272 61 E C 0.499 177.040 176.600 -0.097 0.000 1.043 61 E CA 0.022 56.108 56.400 -0.523 0.000 0.895 61 E CB 0.721 29.984 29.700 -0.728 0.000 1.011 61 E HN 0.611 nan 8.360 nan 0.000 0.432 62 L N 2.939 124.177 121.223 0.025 0.000 2.418 62 L HA 0.063 4.390 4.340 -0.021 0.000 0.218 62 L C 1.463 178.437 176.870 0.173 0.000 1.125 62 L CA 0.431 55.351 54.840 0.133 0.000 0.835 62 L CB -0.846 41.296 42.059 0.138 0.000 0.953 62 L HN 0.903 nan 8.230 nan 0.000 0.454 63 G N 0.573 109.476 108.800 0.171 0.000 2.614 63 G HA2 -0.391 3.556 3.960 -0.021 0.000 0.303 63 G HA3 -0.391 3.556 3.960 -0.021 0.000 0.303 63 G C 0.821 175.868 174.900 0.246 0.000 1.270 63 G CA 0.433 45.669 45.100 0.227 0.000 0.988 63 G HN 0.229 nan 8.290 nan 0.000 0.551 64 S N -0.031 115.815 115.700 0.244 0.000 2.547 64 S HA 0.081 4.539 4.470 -0.021 0.000 0.235 64 S C 2.321 177.045 174.600 0.205 0.000 0.980 64 S CA 1.095 59.450 58.200 0.259 0.000 0.941 64 S CB -0.021 63.376 63.200 0.329 0.000 0.763 64 S HN 0.711 nan 8.310 nan 0.000 0.532 65 V N 1.709 121.732 119.914 0.180 0.000 2.867 65 V HA -0.156 3.952 4.120 -0.021 0.000 0.260 65 V C 2.153 178.341 176.094 0.156 0.000 1.099 65 V CA 1.472 63.849 62.300 0.130 0.000 1.122 65 V CB -0.864 31.059 31.823 0.167 0.000 0.708 65 V HN 0.464 nan 8.190 nan 0.000 0.490 66 S N -0.195 115.640 115.700 0.224 0.000 2.400 66 S HA -0.240 4.217 4.470 -0.021 0.000 0.232 66 S C 1.919 176.667 174.600 0.248 0.000 1.025 66 S CA 1.369 59.741 58.200 0.287 0.000 0.993 66 S CB -0.275 63.037 63.200 0.187 0.000 0.808 66 S HN 0.651 nan 8.310 nan 0.000 0.478 67 K N 0.906 121.407 120.400 0.169 0.000 2.209 67 K HA -0.103 4.204 4.320 -0.021 0.000 0.204 67 K C 2.465 179.087 176.600 0.037 0.000 1.048 67 K CA 1.579 57.951 56.287 0.141 0.000 0.940 67 K CB -0.485 32.128 32.500 0.188 0.000 0.729 67 K HN 0.625 nan 8.250 nan 0.000 0.451 68 T N -1.038 113.423 114.554 -0.155 0.000 2.821 68 T HA -0.119 4.218 4.350 -0.021 0.000 0.267 68 T C 1.752 176.435 174.700 -0.028 0.000 1.046 68 T CA 0.866 62.704 62.100 -0.436 0.000 1.139 68 T CB -0.391 67.778 68.868 -1.166 0.000 0.871 68 T HN 0.019 nan 8.240 nan 0.000 0.454 69 F N 2.217 122.206 119.950 0.066 0.000 2.146 69 F HA 0.025 4.540 4.527 -0.020 0.000 0.298 69 F C 3.041 178.893 175.800 0.087 0.000 1.096 69 F CA 1.439 59.437 58.000 -0.004 0.000 1.275 69 F CB -1.230 37.649 39.000 -0.202 0.000 1.008 69 F HN 0.141 nan 8.300 nan 0.000 0.480 70 T N -0.551 114.193 114.554 0.316 0.000 2.746 70 T HA -0.143 4.195 4.350 -0.021 0.000 0.267 70 T C 2.354 177.242 174.700 0.314 0.000 1.039 70 T CA 1.438 63.740 62.100 0.337 0.000 1.142 70 T CB -1.034 68.034 68.868 0.333 0.000 0.866 70 T HN 0.446 nan 8.240 nan 0.000 0.444 71 G N 0.888 109.841 108.800 0.254 0.000 2.402 71 G HA2 -0.151 3.797 3.960 -0.021 0.000 0.216 71 G HA3 -0.151 3.797 3.960 -0.021 0.000 0.216 71 G C 1.702 176.764 174.900 0.270 0.000 1.162 71 G CA 0.754 46.004 45.100 0.249 0.000 0.777 71 G HN 0.433 nan 8.290 nan 0.000 0.539 72 V N 0.677 120.757 119.914 0.276 0.000 2.358 72 V HA -0.116 3.992 4.120 -0.021 0.000 0.246 72 V C 2.680 178.896 176.094 0.203 0.000 1.047 72 V CA 1.547 64.019 62.300 0.286 0.000 1.035 72 V CB -0.420 31.670 31.823 0.444 0.000 0.658 72 V HN 0.341 nan 8.190 nan 0.000 0.452 73 L N 1.351 122.667 121.223 0.154 0.000 2.042 73 L HA -0.068 4.260 4.340 -0.021 0.000 0.210 73 L C 2.318 179.200 176.870 0.020 0.000 1.076 73 L CA 2.452 57.302 54.840 0.017 0.000 0.749 73 L CB -1.269 40.716 42.059 -0.124 0.000 0.893 73 L HN 0.278 nan 8.230 nan 0.000 0.432 74 G N -1.245 107.621 108.800 0.110 0.000 2.421 74 G HA2 -0.201 3.747 3.960 -0.021 0.000 0.216 74 G HA3 -0.201 3.747 3.960 -0.021 0.000 0.216 74 G C 1.540 176.542 174.900 0.169 0.000 1.171 74 G CA 0.557 45.726 45.100 0.114 0.000 0.775 74 G HN 0.590 nan 8.290 nan 0.000 0.543 75 G N 0.686 109.608 108.800 0.202 0.000 2.440 75 G HA2 -0.276 3.672 3.960 -0.021 0.000 0.218 75 G HA3 -0.276 3.672 3.960 -0.021 0.000 0.218 75 G C 1.459 176.418 174.900 0.099 0.000 1.154 75 G CA 1.441 46.637 45.100 0.159 0.000 0.767 75 G HN 0.528 nan 8.290 nan 0.000 0.552 76 D N 0.365 120.809 120.400 0.074 0.000 2.144 76 D HA 0.083 4.710 4.640 -0.021 0.000 0.200 76 D C 2.618 178.923 176.300 0.007 0.000 0.978 76 D CA 1.320 55.341 54.000 0.035 0.000 0.833 76 D CB -0.242 40.570 40.800 0.019 0.000 0.961 76 D HN 0.253 nan 8.370 nan 0.000 0.470 77 A N -0.048 122.765 122.820 -0.012 0.000 1.969 77 A HA -0.050 4.257 4.320 -0.021 0.000 0.218 77 A C 2.260 179.838 177.584 -0.010 0.000 1.169 77 A CA 0.849 52.861 52.037 -0.042 0.000 0.635 77 A CB -0.646 18.290 19.000 -0.107 0.000 0.810 77 A HN 0.372 nan 8.150 nan 0.000 0.445 78 I N -0.217 120.369 120.570 0.027 0.000 2.202 78 I HA -0.252 3.906 4.170 -0.021 0.000 0.242 78 I C 2.953 179.095 176.117 0.042 0.000 1.091 78 I CA 1.073 62.403 61.300 0.049 0.000 1.368 78 I CB -0.337 37.715 38.000 0.087 0.000 1.058 78 I HN 0.326 nan 8.210 nan 0.000 0.410 79 A N 0.777 123.622 122.820 0.041 0.000 1.978 79 A HA -0.201 4.107 4.320 -0.021 0.000 0.220 79 A C 2.324 179.919 177.584 0.019 0.000 1.170 79 A CA 1.486 53.542 52.037 0.032 0.000 0.636 79 A CB -0.604 18.415 19.000 0.032 0.000 0.810 79 A HN 0.347 nan 8.150 nan 0.000 0.448 80 R N -1.534 118.973 120.500 0.011 0.000 2.280 80 R HA 0.105 4.433 4.340 -0.021 0.000 0.207 80 R C 1.388 177.694 176.300 0.009 0.000 1.043 80 R CA 0.580 56.682 56.100 0.003 0.000 1.006 80 R CB -0.239 30.055 30.300 -0.011 0.000 0.885 80 R HN 0.734 nan 8.270 nan 0.000 0.467 81 G N 0.849 109.660 108.800 0.019 0.000 2.143 81 G HA2 -0.306 3.641 3.960 -0.021 0.000 0.249 81 G HA3 -0.306 3.641 3.960 -0.021 0.000 0.249 81 G C 0.515 175.436 174.900 0.035 0.000 0.981 81 G CA 0.512 45.630 45.100 0.029 0.000 0.665 81 G HN 0.446 nan 8.290 nan 0.000 0.528 82 E N -0.583 119.630 120.200 0.021 0.000 2.170 82 E HA 0.236 4.574 4.350 -0.021 0.000 0.191 82 E C 1.519 178.152 176.600 0.055 0.000 0.981 82 E CA 1.155 57.569 56.400 0.024 0.000 0.830 82 E CB 0.185 29.873 29.700 -0.020 0.000 0.775 82 E HN 0.907 nan 8.360 nan 0.000 0.470 83 I N -2.749 117.836 120.570 0.025 0.000 3.074 83 I HA 0.485 4.643 4.170 -0.021 0.000 0.310 83 I C -1.300 174.868 176.117 0.085 0.000 1.153 83 I CA -1.224 60.100 61.300 0.040 0.000 0.993 83 I CB 2.315 40.194 38.000 -0.201 0.000 1.237 83 I HN -0.362 nan 8.210 nan 0.000 0.443 84 K N 2.783 123.266 120.400 0.138 0.000 2.371 84 K HA 0.496 4.804 4.320 -0.021 0.000 0.251 84 K C 0.123 176.803 176.600 0.133 0.000 0.934 84 K CA -0.789 55.571 56.287 0.121 0.000 0.798 84 K CB 2.909 35.480 32.500 0.118 0.000 1.204 84 K HN 0.636 nan 8.250 nan 0.000 0.427 85 L N 1.027 122.314 121.223 0.107 0.000 2.265 85 L HA -0.171 4.157 4.340 -0.021 0.000 0.215 85 L C 1.942 178.848 176.870 0.060 0.000 1.117 85 L CA 1.335 56.222 54.840 0.079 0.000 0.782 85 L CB -0.270 41.793 42.059 0.006 0.000 0.914 85 L HN 0.685 nan 8.230 nan 0.000 0.441 86 S N -2.724 113.019 115.700 0.072 0.000 2.603 86 S HA 0.011 4.469 4.470 -0.021 0.000 0.220 86 S C 0.531 175.193 174.600 0.103 0.000 0.967 86 S CA -0.351 57.887 58.200 0.064 0.000 0.920 86 S CB -0.387 62.849 63.200 0.059 0.000 0.773 86 S HN 0.211 nan 8.310 nan 0.000 0.529 87 D N 4.109 124.600 120.400 0.152 0.000 2.424 87 D HA 0.291 4.919 4.640 -0.021 0.000 0.244 87 D C -2.547 173.876 176.300 0.206 0.000 1.134 87 D CA -1.515 52.602 54.000 0.196 0.000 0.881 87 D CB 0.671 41.685 40.800 0.356 0.000 1.191 87 D HN 0.167 nan 8.370 nan 0.000 0.445 88 P HA 0.019 nan 4.420 nan 0.000 0.267 88 P C 0.793 178.239 177.300 0.243 0.000 1.200 88 P CA -0.059 63.160 63.100 0.199 0.000 0.772 88 P CB 0.530 32.316 31.700 0.143 0.000 0.855 89 T N 0.464 115.193 114.554 0.292 0.000 2.803 89 T HA -0.150 4.188 4.350 -0.021 0.000 0.269 89 T C 1.599 176.421 174.700 0.204 0.000 1.052 89 T CA 2.285 64.557 62.100 0.287 0.000 1.136 89 T CB -0.964 68.091 68.868 0.311 0.000 0.864 89 T HN 0.622 nan 8.240 nan 0.000 0.467 90 T N 0.362 115.000 114.554 0.140 0.000 3.007 90 T HA 0.015 4.353 4.350 -0.021 0.000 0.270 90 T C 1.752 176.457 174.700 0.009 0.000 1.107 90 T CA 0.910 63.045 62.100 0.058 0.000 1.118 90 T CB -0.207 68.691 68.868 0.049 0.000 0.889 90 T HN 0.387 nan 8.240 nan 0.000 0.506 91 K N 0.282 120.648 120.400 -0.056 0.000 2.147 91 K HA -0.112 4.196 4.320 -0.021 0.000 0.205 91 K C 1.257 177.562 176.600 -0.491 0.000 1.049 91 K CA 1.302 57.403 56.287 -0.310 0.000 0.936 91 K CB -0.206 32.008 32.500 -0.476 0.000 0.722 91 K HN 0.562 nan 8.250 nan 0.000 0.446 92 Y N -2.635 117.700 120.300 0.058 0.000 2.458 92 Y HA 0.096 4.634 4.550 -0.020 0.000 0.254 92 Y C 0.239 176.189 175.900 0.083 0.000 1.120 92 Y CA -0.532 57.586 58.100 0.029 0.000 1.282 92 Y CB 0.634 39.082 38.460 -0.020 0.000 1.109 92 Y HN 0.109 nan 8.280 nan 0.000 0.526 93 W N 3.085 124.374 121.300 -0.018 0.000 2.162 93 W HA 0.385 5.033 4.660 -0.021 0.000 0.292 93 W C -2.477 173.979 176.519 -0.104 0.000 0.998 93 W CA -3.509 53.787 57.345 -0.082 0.000 1.570 93 W CB 0.964 30.328 29.460 -0.160 0.000 1.644 93 W HN -0.153 nan 8.180 nan 0.000 0.360 94 P HA -0.167 nan 4.420 nan 0.000 0.222 94 P C 0.900 178.159 177.300 -0.069 0.000 1.147 94 P CA 1.569 64.675 63.100 0.011 0.000 0.790 94 P CB 0.507 32.220 31.700 0.022 0.000 0.780 95 E N -0.594 119.543 120.200 -0.104 0.000 2.409 95 E HA -0.073 4.265 4.350 -0.021 0.000 0.198 95 E C 0.682 177.020 176.600 -0.436 0.000 1.024 95 E CA 0.312 56.574 56.400 -0.230 0.000 0.861 95 E CB -0.804 28.792 29.700 -0.172 0.000 0.788 95 E HN 0.113 nan 8.360 nan 0.000 0.521 96 L N 1.727 122.590 121.223 -0.599 0.000 2.391 96 L HA 0.079 4.407 4.340 -0.021 0.000 0.249 96 L C 0.912 177.603 176.870 -0.298 0.000 1.308 96 L CA 0.486 54.927 54.840 -0.665 0.000 1.209 96 L CB -0.605 40.890 42.059 -0.940 0.000 1.401 96 L HN 0.074 nan 8.230 nan 0.000 0.416 97 T N -1.492 112.958 114.554 -0.174 0.000 3.065 97 T HA 0.289 4.627 4.350 -0.021 0.000 0.252 97 T C 0.940 175.663 174.700 0.037 0.000 1.099 97 T CA 0.248 62.319 62.100 -0.047 0.000 1.063 97 T CB 0.014 68.855 68.868 -0.046 0.000 0.948 97 T HN 0.458 nan 8.240 nan 0.000 0.506 98 A N 1.252 124.125 122.820 0.088 0.000 2.498 98 A HA 0.577 4.884 4.320 -0.021 0.000 0.239 98 A C 1.777 179.477 177.584 0.195 0.000 1.068 98 A CA 0.206 52.332 52.037 0.149 0.000 0.766 98 A CB 0.002 19.120 19.000 0.196 0.000 1.003 98 A HN 0.566 nan 8.150 nan 0.000 0.497 99 K N 1.255 121.709 120.400 0.091 0.000 2.283 99 K HA -0.140 4.168 4.320 -0.021 0.000 0.202 99 K C 1.745 178.366 176.600 0.035 0.000 1.048 99 K CA 1.776 58.099 56.287 0.060 0.000 0.948 99 K CB -0.632 31.876 32.500 0.013 0.000 0.742 99 K HN 0.943 nan 8.250 nan 0.000 0.458 100 Q N -1.211 118.571 119.800 -0.030 0.000 2.364 100 Q HA -0.148 4.179 4.340 -0.021 0.000 0.207 100 Q C 1.434 177.303 176.000 -0.218 0.000 0.970 100 Q CA 1.174 56.856 55.803 -0.201 0.000 0.888 100 Q CB -0.548 27.938 28.738 -0.420 0.000 0.951 100 Q HN 0.813 nan 8.270 nan 0.000 0.469 101 W N 1.933 123.271 121.300 0.063 0.000 2.678 101 W HA 0.103 4.750 4.660 -0.021 0.000 0.256 101 W C 0.162 176.738 176.519 0.096 0.000 1.280 101 W CA -0.382 57.029 57.345 0.111 0.000 1.345 101 W CB 0.008 29.521 29.460 0.089 0.000 1.118 101 W HN 0.002 nan 8.180 nan 0.000 0.629 102 N N 0.838 119.662 118.700 0.207 0.000 2.411 102 N HA 0.200 4.927 4.740 -0.021 0.000 0.265 102 N C 1.096 176.689 175.510 0.139 0.000 1.266 102 N CA 1.608 54.751 53.050 0.154 0.000 0.889 102 N CB 0.484 39.029 38.487 0.096 0.000 1.069 102 N HN 0.247 nan 8.380 nan 0.000 0.476 103 G N 1.656 110.562 108.800 0.177 0.000 2.194 103 G HA2 -0.252 3.696 3.960 -0.021 0.000 0.236 103 G HA3 -0.252 3.696 3.960 -0.021 0.000 0.236 103 G C 0.096 175.164 174.900 0.280 0.000 0.987 103 G CA -0.431 44.784 45.100 0.191 0.000 0.635 103 G HN 0.541 nan 8.290 nan 0.000 0.520 104 I N 3.092 123.847 120.570 0.308 0.000 2.301 104 I HA 0.389 4.547 4.170 -0.021 0.000 0.292 104 I C 1.161 177.573 176.117 0.492 0.000 1.046 104 I CA 0.160 61.721 61.300 0.435 0.000 1.282 104 I CB 1.063 39.262 38.000 0.333 0.000 1.409 104 I HN 0.302 nan 8.210 nan 0.000 0.484 105 T N 2.973 117.843 114.554 0.527 0.000 2.936 105 T HA 0.451 4.789 4.350 -0.021 0.000 0.282 105 T C 1.225 176.054 174.700 0.215 0.000 1.003 105 T CA -0.886 61.361 62.100 0.245 0.000 1.005 105 T CB 1.529 70.413 68.868 0.027 0.000 1.097 105 T HN 0.410 nan 8.240 nan 0.000 0.532 106 L N 0.347 121.690 121.223 0.200 0.000 2.127 106 L HA -0.034 4.294 4.340 -0.021 0.000 0.211 106 L C 2.525 179.429 176.870 0.056 0.000 1.089 106 L CA 0.892 55.873 54.840 0.236 0.000 0.757 106 L CB -0.782 41.456 42.059 0.298 0.000 0.899 106 L HN 0.607 nan 8.230 nan 0.000 0.434 107 L N -0.386 120.799 121.223 -0.063 0.000 2.042 107 L HA -0.251 4.077 4.340 -0.021 0.000 0.210 107 L C 2.382 179.204 176.870 -0.081 0.000 1.076 107 L CA 1.950 56.678 54.840 -0.186 0.000 0.749 107 L CB -0.619 41.330 42.059 -0.183 0.000 0.893 107 L HN 0.231 nan 8.230 nan 0.000 0.432 108 H N -1.023 118.118 119.070 0.119 0.000 2.353 108 H HA -0.134 4.409 4.556 -0.021 0.000 0.300 108 H C 2.229 177.567 175.328 0.016 0.000 1.090 108 H CA 1.703 57.815 56.048 0.108 0.000 1.327 108 H CB -0.166 29.682 29.762 0.144 0.000 1.383 108 H HN 0.319 nan 8.280 nan 0.000 0.508 109 L N 0.151 121.470 121.223 0.160 0.000 2.017 109 L HA -0.182 4.145 4.340 -0.021 0.000 0.208 109 L C 2.824 179.620 176.870 -0.122 0.000 1.073 109 L CA 0.901 55.798 54.840 0.095 0.000 0.745 109 L CB -0.530 41.656 42.059 0.212 0.000 0.894 109 L HN 0.348 nan 8.230 nan 0.000 0.432 110 A N -0.251 122.328 122.820 -0.400 0.000 2.015 110 A HA -0.150 4.158 4.320 -0.021 0.000 0.219 110 A C 2.079 179.246 177.584 -0.694 0.000 1.163 110 A CA 2.004 53.548 52.037 -0.821 0.000 0.646 110 A CB -0.640 17.452 19.000 -1.514 0.000 0.806 110 A HN 0.531 nan 8.150 nan 0.000 0.448 111 T N -6.756 107.505 114.554 -0.488 0.000 3.132 111 T HA 0.334 4.672 4.350 -0.021 0.000 0.274 111 T C 0.183 174.678 174.700 -0.342 0.000 1.011 111 T CA 0.186 62.029 62.100 -0.429 0.000 0.899 111 T CB -0.446 68.468 68.868 0.076 0.000 1.089 111 T HN 0.646 nan 8.240 nan 0.000 0.543 112 Y N 0.927 121.228 120.300 0.001 0.000 4.272 112 Y HA -0.250 4.288 4.550 -0.020 0.000 0.232 112 Y C 1.217 177.097 175.900 -0.034 0.000 1.149 112 Y CA 0.524 58.626 58.100 0.004 0.000 1.961 112 Y CB -3.128 35.359 38.460 0.045 0.000 1.611 112 Y HN 0.612 nan 8.280 nan 0.000 0.682 113 T N -4.394 110.161 114.554 0.001 0.000 3.215 113 T HA 0.681 5.019 4.350 -0.021 0.000 0.271 113 T C 1.468 176.139 174.700 -0.047 0.000 1.012 113 T CA 0.194 62.211 62.100 -0.138 0.000 0.899 113 T CB 0.544 69.057 68.868 -0.592 0.000 1.089 113 T HN 0.489 nan 8.240 nan 0.000 0.552 114 A N 1.303 124.160 122.820 0.062 0.000 2.121 114 A HA 0.551 4.858 4.320 -0.021 0.000 0.218 114 A C 1.912 179.566 177.584 0.115 0.000 1.154 114 A CA 0.652 52.713 52.037 0.040 0.000 0.679 114 A CB -0.843 18.182 19.000 0.040 0.000 0.795 114 A HN 1.470 nan 8.150 nan 0.000 0.458 115 G N -3.184 105.760 108.800 0.241 0.000 2.157 115 G HA2 0.394 4.342 3.960 -0.021 0.000 0.118 115 G HA3 0.394 4.342 3.960 -0.021 0.000 0.118 115 G C 0.981 176.044 174.900 0.271 0.000 1.032 115 G CA 0.330 45.643 45.100 0.355 0.000 0.697 115 G HN 2.003 nan 8.290 nan 0.000 0.495 116 G N -0.801 108.185 108.800 0.310 0.000 2.173 116 G HA2 -0.071 3.876 3.960 -0.021 0.000 0.174 116 G HA3 -0.071 3.876 3.960 -0.021 0.000 0.174 116 G C 0.384 175.412 174.900 0.214 0.000 1.025 116 G CA -0.034 45.091 45.100 0.042 0.000 0.706 116 G HN 1.225 nan 8.290 nan 0.000 0.499 117 L N 1.651 122.872 121.223 -0.003 0.000 2.514 117 L HA 0.266 4.594 4.340 -0.021 0.000 0.280 117 L C -0.884 175.948 176.870 -0.063 0.000 1.223 117 L CA -1.238 53.364 54.840 -0.396 0.000 0.864 117 L CB 0.429 42.224 42.059 -0.440 0.000 1.118 117 L HN 0.115 nan 8.230 nan 0.000 0.494 118 P HA 0.000 nan 4.420 nan 0.000 0.276 118 P C 0.480 177.818 177.300 0.063 0.000 1.244 118 P CA -0.591 62.556 63.100 0.079 0.000 0.801 118 P CB 1.139 32.929 31.700 0.150 0.000 1.006 119 L N 1.410 122.663 121.223 0.049 0.000 2.013 119 L HA -0.153 4.175 4.340 -0.021 0.000 0.212 119 L C 0.765 177.642 176.870 0.011 0.000 1.073 119 L CA 2.151 56.998 54.840 0.012 0.000 0.753 119 L CB -0.874 41.207 42.059 0.037 0.000 0.890 119 L HN 0.441 nan 8.230 nan 0.000 0.432 120 Q N -1.098 118.717 119.800 0.025 0.000 2.337 120 Q HA 0.502 4.830 4.340 -0.021 0.000 0.266 120 Q C -0.947 175.025 176.000 -0.047 0.000 1.023 120 Q CA -0.771 55.031 55.803 -0.002 0.000 0.829 120 Q CB 2.535 31.264 28.738 -0.015 0.000 1.306 120 Q HN -0.041 nan 8.270 nan 0.000 0.449 121 V N 3.794 123.637 119.914 -0.119 0.000 2.555 121 V HA 0.200 4.307 4.120 -0.021 0.000 0.286 121 V C -2.024 173.882 176.094 -0.313 0.000 1.044 121 V CA -1.382 60.679 62.300 -0.398 0.000 1.026 121 V CB 0.431 32.050 31.823 -0.339 0.000 0.981 121 V HN 0.677 nan 8.190 nan 0.000 0.480 122 P HA 0.032 nan 4.420 nan 0.000 0.269 122 P C 0.796 178.006 177.300 -0.151 0.000 1.209 122 P CA 0.061 63.043 63.100 -0.196 0.000 0.776 122 P CB 0.475 32.080 31.700 -0.159 0.000 0.876 123 D N 0.871 121.225 120.400 -0.076 0.000 2.263 123 D HA -0.146 4.481 4.640 -0.021 0.000 0.208 123 D C 1.193 177.466 176.300 -0.044 0.000 0.971 123 D CA 1.124 55.096 54.000 -0.046 0.000 0.867 123 D CB -0.234 40.555 40.800 -0.018 0.000 0.929 123 D HN 0.495 nan 8.370 nan 0.000 0.492 124 E N -0.295 119.876 120.200 -0.049 0.000 2.338 124 E HA 0.046 4.383 4.350 -0.021 0.000 0.197 124 E C 0.732 177.309 176.600 -0.038 0.000 1.007 124 E CA 0.100 56.482 56.400 -0.030 0.000 0.849 124 E CB 0.058 29.749 29.700 -0.016 0.000 0.774 124 E HN 0.318 nan 8.360 nan 0.000 0.506 125 V N 2.447 122.311 119.914 -0.083 0.000 2.405 125 V HA 0.049 4.156 4.120 -0.021 0.000 0.264 125 V C 0.830 176.892 176.094 -0.053 0.000 1.048 125 V CA 0.043 62.292 62.300 -0.085 0.000 0.966 125 V CB 0.947 32.642 31.823 -0.213 0.000 1.015 125 V HN 0.113 nan 8.190 nan 0.000 0.477 126 K N 2.538 122.929 120.400 -0.015 0.000 2.378 126 K HA 0.222 4.530 4.320 -0.021 0.000 0.222 126 K C 1.132 177.737 176.600 0.008 0.000 1.178 126 K CA 0.535 56.818 56.287 -0.006 0.000 0.827 126 K CB -0.446 32.054 32.500 0.001 0.000 1.412 126 K HN 0.651 nan 8.250 nan 0.000 0.443 127 S N 1.349 117.064 115.700 0.025 0.000 2.608 127 S HA 0.045 4.503 4.470 -0.021 0.000 0.261 127 S C 1.489 176.127 174.600 0.064 0.000 1.314 127 S CA 0.159 58.381 58.200 0.036 0.000 0.992 127 S CB 1.083 64.307 63.200 0.040 0.000 0.935 127 S HN 0.325 nan 8.310 nan 0.000 0.564 128 S N 0.900 116.638 115.700 0.062 0.000 2.383 128 S HA -0.134 4.324 4.470 -0.021 0.000 0.229 128 S C 2.236 176.945 174.600 0.182 0.000 1.030 128 S CA 1.383 59.644 58.200 0.101 0.000 1.002 128 S CB -1.734 61.505 63.200 0.065 0.000 0.829 128 S HN 1.148 nan 8.310 nan 0.000 0.467 129 S N 2.354 118.133 115.700 0.133 0.000 2.368 129 S HA -0.087 4.370 4.470 -0.021 0.000 0.224 129 S C 1.698 176.381 174.600 0.139 0.000 1.029 129 S CA 1.414 59.693 58.200 0.133 0.000 0.988 129 S CB -0.686 62.566 63.200 0.086 0.000 0.838 129 S HN 0.504 nan 8.310 nan 0.000 0.462 130 D N 1.146 121.617 120.400 0.117 0.000 2.117 130 D HA -0.065 4.562 4.640 -0.021 0.000 0.197 130 D C 1.846 178.250 176.300 0.173 0.000 0.987 130 D CA 0.547 54.614 54.000 0.111 0.000 0.829 130 D CB -0.262 40.576 40.800 0.063 0.000 0.961 130 D HN 0.415 nan 8.370 nan 0.000 0.460 131 L N 0.201 121.560 121.223 0.226 0.000 2.056 131 L HA -0.138 4.190 4.340 -0.021 0.000 0.207 131 L C 2.352 179.545 176.870 0.540 0.000 1.078 131 L CA 0.587 55.652 54.840 0.375 0.000 0.749 131 L CB -0.206 42.102 42.059 0.414 0.000 0.901 131 L HN 0.093 nan 8.230 nan 0.000 0.433 132 L N 0.248 121.744 121.223 0.456 0.000 2.042 132 L HA -0.250 4.078 4.340 -0.021 0.000 0.210 132 L C 2.672 179.587 176.870 0.074 0.000 1.076 132 L CA 1.802 56.737 54.840 0.159 0.000 0.749 132 L CB -0.644 41.476 42.059 0.101 0.000 0.893 132 L HN 0.134 nan 8.230 nan 0.000 0.432 133 R N -1.524 119.055 120.500 0.133 0.000 2.081 133 R HA -0.238 4.090 4.340 -0.021 0.000 0.235 133 R C 2.341 178.733 176.300 0.153 0.000 1.131 133 R CA 1.863 58.029 56.100 0.110 0.000 0.960 133 R CB -0.638 29.726 30.300 0.106 0.000 0.856 133 R HN 0.434 nan 8.270 nan 0.000 0.436 134 F N 0.336 120.304 119.950 0.029 0.000 2.065 134 F HA -0.269 4.247 4.527 -0.019 0.000 0.298 134 F C 1.461 177.271 175.800 0.017 0.000 1.112 134 F CA 1.682 59.660 58.000 -0.038 0.000 1.212 134 F CB -0.597 38.295 39.000 -0.179 0.000 0.975 134 F HN 0.043 nan 8.300 nan 0.000 0.476 135 Y N 0.332 120.631 120.300 -0.002 0.000 2.314 135 Y HA -0.137 4.401 4.550 -0.020 0.000 0.293 135 Y C 2.620 178.678 175.900 0.263 0.000 1.129 135 Y CA 1.381 59.505 58.100 0.040 0.000 1.201 135 Y CB -0.836 37.630 38.460 0.010 0.000 0.999 135 Y HN 0.135 nan 8.280 nan 0.000 0.541 136 Q N 0.003 119.921 119.800 0.197 0.000 2.124 136 Q HA -0.151 4.177 4.340 -0.021 0.000 0.202 136 Q C 1.375 177.484 176.000 0.183 0.000 0.977 136 Q CA 1.134 57.041 55.803 0.173 0.000 0.850 136 Q CB -0.296 28.453 28.738 0.018 0.000 0.901 136 Q HN 0.516 nan 8.270 nan 0.000 0.429 137 N N -0.545 118.222 118.700 0.113 0.000 2.463 137 N HA -0.062 4.665 4.740 -0.021 0.000 0.181 137 N C 0.103 175.630 175.510 0.029 0.000 1.078 137 N CA 0.000 53.083 53.050 0.054 0.000 0.902 137 N CB -0.098 38.415 38.487 0.044 0.000 0.970 137 N HN 0.231 nan 8.380 nan 0.000 0.451 138 W N 3.284 124.493 121.300 -0.152 0.000 2.264 138 W HA 0.076 4.724 4.660 -0.020 0.000 0.331 138 W C -0.451 175.958 176.519 -0.184 0.000 1.364 138 W CA -0.044 57.165 57.345 -0.227 0.000 1.253 138 W CB 0.537 29.804 29.460 -0.321 0.000 1.215 138 W HN -0.106 nan 8.180 nan 0.000 0.561 139 Q N 8.599 127.848 119.800 -0.918 0.000 2.368 139 Q HA 0.291 4.618 4.340 -0.021 0.000 0.263 139 Q C -2.064 173.112 176.000 -1.373 0.000 1.009 139 Q CA -2.096 53.116 55.803 -0.984 0.000 0.818 139 Q CB 1.061 29.498 28.738 -0.503 0.000 1.239 139 Q HN 0.368 nan 8.270 nan 0.000 0.464 140 P HA 0.062 nan 4.420 nan 0.000 0.268 140 P C 0.033 176.915 177.300 -0.697 0.000 1.205 140 P CA 0.078 62.484 63.100 -1.157 0.000 0.771 140 P CB 0.953 32.102 31.700 -0.918 0.000 0.858 141 A N 3.221 125.596 122.820 -0.742 0.000 1.970 141 A HA 0.034 4.342 4.320 -0.021 0.000 0.216 141 A C 0.386 177.592 177.584 -0.630 0.000 1.170 141 A CA 0.856 52.373 52.037 -0.866 0.000 0.645 141 A CB -0.312 17.758 19.000 -1.551 0.000 0.816 141 A HN 0.585 nan 8.150 nan 0.000 0.447 142 W N -2.616 118.623 121.300 -0.101 0.000 3.029 142 W HA 0.681 5.329 4.660 -0.021 0.000 0.339 142 W C 0.053 176.507 176.519 -0.107 0.000 1.198 142 W CA -1.463 55.831 57.345 -0.086 0.000 1.148 142 W CB 0.792 30.217 29.460 -0.057 0.000 1.451 142 W HN 0.171 nan 8.180 nan 0.000 0.564 143 A N 2.672 125.584 122.820 0.152 0.000 2.466 143 A HA 0.478 4.786 4.320 -0.021 0.000 0.238 143 A C -2.174 175.418 177.584 0.014 0.000 1.074 143 A CA -0.743 51.319 52.037 0.042 0.000 0.774 143 A CB -0.805 18.215 19.000 0.035 0.000 1.015 143 A HN 0.181 nan 8.150 nan 0.000 0.498 144 P HA 0.263 nan 4.420 nan 0.000 0.266 144 P C 0.838 177.987 177.300 -0.251 0.000 1.195 144 P CA 1.678 64.595 63.100 -0.304 0.000 0.768 144 P CB 0.490 31.924 31.700 -0.444 0.000 0.838 145 G N 1.810 110.412 108.800 -0.329 0.000 2.198 145 G HA2 -0.271 3.677 3.960 -0.021 0.000 0.260 145 G HA3 -0.271 3.677 3.960 -0.021 0.000 0.260 145 G C 0.665 175.516 174.900 -0.082 0.000 1.025 145 G CA 0.749 45.802 45.100 -0.079 0.000 0.769 145 G HN 0.687 nan 8.290 nan 0.000 0.507 146 T N -4.683 109.783 114.554 -0.146 0.000 2.987 146 T HA 0.450 4.788 4.350 -0.021 0.000 0.248 146 T C 0.684 175.227 174.700 -0.262 0.000 0.997 146 T CA 0.912 62.937 62.100 -0.126 0.000 1.013 146 T CB 0.598 69.423 68.868 -0.072 0.000 1.077 146 T HN 0.483 nan 8.240 nan 0.000 0.483 147 Q N 0.389 119.989 119.800 -0.333 0.000 2.389 147 Q HA 0.518 4.846 4.340 -0.021 0.000 0.277 147 Q C -1.455 174.366 176.000 -0.298 0.000 1.082 147 Q CA -0.870 54.647 55.803 -0.477 0.000 0.810 147 Q CB 3.215 31.279 28.738 -1.123 0.000 1.374 147 Q HN 0.226 nan 8.270 nan 0.000 0.422 148 R N 1.879 122.241 120.500 -0.231 0.000 2.346 148 R HA 0.539 4.867 4.340 -0.021 0.000 0.311 148 R C -1.547 174.786 176.300 0.056 0.000 0.983 148 R CA -0.528 55.540 56.100 -0.052 0.000 0.880 148 R CB 0.654 30.945 30.300 -0.016 0.000 1.100 148 R HN 0.479 nan 8.270 nan 0.000 0.453 149 L N 5.882 127.219 121.223 0.190 0.000 2.471 149 L HA 0.257 4.584 4.340 -0.021 0.000 0.263 149 L C -1.419 175.517 176.870 0.110 0.000 0.985 149 L CA -0.676 54.290 54.840 0.209 0.000 0.868 149 L CB 1.028 43.308 42.059 0.368 0.000 1.203 149 L HN 0.646 nan 8.230 nan 0.000 0.429 150 Y N 4.771 124.959 120.300 -0.186 0.000 2.805 150 Y HA 0.352 4.889 4.550 -0.021 0.000 0.331 150 Y C 0.043 175.749 175.900 -0.323 0.000 1.241 150 Y CA 0.950 58.694 58.100 -0.594 0.000 1.546 150 Y CB 0.428 38.612 38.460 -0.460 0.000 1.248 150 Y HN 0.817 nan 8.280 nan 0.000 0.559 151 A N 5.696 128.040 122.820 -0.793 0.000 2.491 151 A HA 0.287 4.595 4.320 -0.021 0.000 0.293 151 A C -0.108 177.356 177.584 -0.200 0.000 1.047 151 A CA -0.921 50.932 52.037 -0.307 0.000 0.735 151 A CB 0.856 19.843 19.000 -0.021 0.000 1.281 151 A HN 0.800 nan 8.150 nan 0.000 0.398 152 N N 1.153 119.773 118.700 -0.133 0.000 2.166 152 N HA -0.146 4.581 4.740 -0.021 0.000 0.186 152 N C 1.960 177.530 175.510 0.100 0.000 1.019 152 N CA 1.962 55.021 53.050 0.016 0.000 0.856 152 N CB -0.097 38.452 38.487 0.104 0.000 0.993 152 N HN 0.833 nan 8.380 nan 0.000 0.426 153 S N -1.138 114.639 115.700 0.128 0.000 2.515 153 S HA 0.073 4.531 4.470 -0.021 0.000 0.231 153 S C 1.978 176.759 174.600 0.302 0.000 0.987 153 S CA 0.723 59.080 58.200 0.261 0.000 0.936 153 S CB 0.069 63.455 63.200 0.311 0.000 0.766 153 S HN 0.171 nan 8.310 nan 0.000 0.528 154 S N 1.211 117.028 115.700 0.195 0.000 2.324 154 S HA 0.268 4.725 4.470 -0.021 0.000 0.210 154 S C 1.603 176.301 174.600 0.163 0.000 1.027 154 S CA 0.434 58.743 58.200 0.181 0.000 0.945 154 S CB -0.524 62.801 63.200 0.209 0.000 0.908 154 S HN 0.561 nan 8.310 nan 0.000 0.496 155 I N 1.254 121.922 120.570 0.163 0.000 2.493 155 I HA 0.008 4.165 4.170 -0.021 0.000 0.254 155 I C 2.094 178.301 176.117 0.150 0.000 1.160 155 I CA 1.121 62.501 61.300 0.133 0.000 1.445 155 I CB -0.586 37.471 38.000 0.095 0.000 1.086 155 I HN 0.480 nan 8.210 nan 0.000 0.433 156 G N 1.055 109.911 108.800 0.093 0.000 2.418 156 G HA2 -0.293 3.654 3.960 -0.021 0.000 0.217 156 G HA3 -0.293 3.654 3.960 -0.021 0.000 0.217 156 G C 1.531 176.401 174.900 -0.049 0.000 1.158 156 G CA 0.828 45.919 45.100 -0.015 0.000 0.771 156 G HN 0.384 nan 8.290 nan 0.000 0.545 157 L N -0.220 121.028 121.223 0.041 0.000 2.093 157 L HA 0.159 4.487 4.340 -0.021 0.000 0.208 157 L C 2.419 179.254 176.870 -0.058 0.000 1.085 157 L CA 1.418 56.224 54.840 -0.056 0.000 0.755 157 L CB -0.753 41.232 42.059 -0.124 0.000 0.904 157 L HN 0.231 nan 8.230 nan 0.000 0.435 158 F N 0.449 120.349 119.950 -0.085 0.000 2.091 158 F HA -0.153 4.362 4.527 -0.021 0.000 0.299 158 F C 2.154 177.897 175.800 -0.095 0.000 1.103 158 F CA 1.991 59.942 58.000 -0.081 0.000 1.228 158 F CB -1.020 37.943 39.000 -0.062 0.000 0.984 158 F HN 0.120 nan 8.300 nan 0.000 0.477 159 G N -0.497 108.179 108.800 -0.206 0.000 2.418 159 G HA2 -0.177 3.771 3.960 -0.021 0.000 0.217 159 G HA3 -0.177 3.771 3.960 -0.021 0.000 0.217 159 G C 1.813 176.555 174.900 -0.263 0.000 1.158 159 G CA 0.832 45.784 45.100 -0.246 0.000 0.771 159 G HN 0.666 nan 8.290 nan 0.000 0.545 160 A N 0.516 123.133 122.820 -0.340 0.000 1.933 160 A HA 0.108 4.416 4.320 -0.021 0.000 0.218 160 A C 2.410 179.815 177.584 -0.298 0.000 1.175 160 A CA 1.245 53.099 52.037 -0.305 0.000 0.628 160 A CB -0.335 18.457 19.000 -0.345 0.000 0.814 160 A HN 0.360 nan 8.150 nan 0.000 0.444 161 L N -1.126 119.891 121.223 -0.344 0.000 2.179 161 L HA -0.061 4.267 4.340 -0.021 0.000 0.208 161 L C 2.992 179.589 176.870 -0.455 0.000 1.096 161 L CA 0.772 55.405 54.840 -0.345 0.000 0.779 161 L CB -0.562 41.344 42.059 -0.256 0.000 0.922 161 L HN 0.409 nan 8.230 nan 0.000 0.443 162 A N 0.392 122.876 122.820 -0.560 0.000 2.019 162 A HA -0.137 4.170 4.320 -0.021 0.000 0.219 162 A C 2.098 179.458 177.584 -0.373 0.000 1.164 162 A CA 1.812 53.490 52.037 -0.598 0.000 0.644 162 A CB -0.673 17.839 19.000 -0.814 0.000 0.805 162 A HN 0.351 nan 8.150 nan 0.000 0.449 163 V N -3.562 116.198 119.914 -0.257 0.000 3.649 163 V HA 0.133 4.241 4.120 -0.021 0.000 0.275 163 V C 1.579 177.586 176.094 -0.145 0.000 1.281 163 V CA 1.077 63.273 62.300 -0.174 0.000 1.143 163 V CB -0.461 31.294 31.823 -0.113 0.000 0.892 163 V HN 0.406 nan 8.190 nan 0.000 0.441 164 K N 1.240 121.543 120.400 -0.161 0.000 2.057 164 K HA -0.016 4.292 4.320 -0.021 0.000 0.207 164 K C -0.135 176.443 176.600 -0.038 0.000 1.049 164 K CA 1.960 58.193 56.287 -0.090 0.000 0.931 164 K CB -1.224 31.238 32.500 -0.063 0.000 0.714 164 K HN 0.471 nan 8.250 nan 0.000 0.440 165 P HA -0.151 nan 4.420 nan 0.000 0.220 165 P C 1.264 178.552 177.300 -0.020 0.000 1.148 165 P CA 1.357 64.468 63.100 0.018 0.000 0.803 165 P CB 0.020 31.749 31.700 0.048 0.000 0.782 166 S N -1.237 114.431 115.700 -0.053 0.000 2.442 166 S HA -0.023 4.435 4.470 -0.021 0.000 0.236 166 S C 1.952 176.520 174.600 -0.054 0.000 1.007 166 S CA 1.315 59.478 58.200 -0.061 0.000 0.965 166 S CB -1.555 61.590 63.200 -0.091 0.000 0.773 166 S HN 0.300 nan 8.310 nan 0.000 0.504 167 G N 0.584 109.353 108.800 -0.051 0.000 2.234 167 G HA2 -0.247 3.701 3.960 -0.021 0.000 0.260 167 G HA3 -0.247 3.701 3.960 -0.021 0.000 0.260 167 G C 0.030 174.896 174.900 -0.057 0.000 0.987 167 G CA 0.497 45.569 45.100 -0.047 0.000 0.625 167 G HN 0.591 nan 8.290 nan 0.000 0.532 168 L N 1.763 122.942 121.223 -0.073 0.000 2.399 168 L HA 0.574 4.902 4.340 -0.021 0.000 0.266 168 L C 1.517 178.339 176.870 -0.081 0.000 1.114 168 L CA -0.210 54.581 54.840 -0.083 0.000 0.804 168 L CB 1.331 43.325 42.059 -0.109 0.000 1.146 168 L HN 0.412 nan 8.230 nan 0.000 0.451 169 S N 0.529 116.186 115.700 -0.072 0.000 2.584 169 S HA 0.018 4.475 4.470 -0.021 0.000 0.270 169 S C 0.870 175.438 174.600 -0.054 0.000 1.346 169 S CA -0.351 57.820 58.200 -0.048 0.000 1.018 169 S CB 0.431 63.608 63.200 -0.038 0.000 0.899 169 S HN 0.548 nan 8.310 nan 0.000 0.542 170 F N 1.242 121.101 119.950 -0.153 0.000 2.095 170 F HA -0.112 4.402 4.527 -0.021 0.000 0.298 170 F C 2.480 178.169 175.800 -0.185 0.000 1.104 170 F CA 2.294 60.188 58.000 -0.177 0.000 1.232 170 F CB -0.412 38.482 39.000 -0.177 0.000 0.987 170 F HN 0.950 nan 8.300 nan 0.000 0.475 171 E N -0.483 119.680 120.200 -0.062 0.000 2.031 171 E HA -0.254 4.083 4.350 -0.021 0.000 0.193 171 E C 2.249 178.705 176.600 -0.240 0.000 0.994 171 E CA 1.300 57.611 56.400 -0.149 0.000 0.800 171 E CB -0.210 29.474 29.700 -0.026 0.000 0.752 171 E HN 0.430 nan 8.360 nan 0.000 0.447 172 Q N -0.104 119.594 119.800 -0.169 0.000 2.135 172 Q HA -0.177 4.150 4.340 -0.021 0.000 0.204 172 Q C 2.099 177.956 176.000 -0.238 0.000 0.981 172 Q CA 1.431 57.135 55.803 -0.166 0.000 0.856 172 Q CB -0.289 28.382 28.738 -0.111 0.000 0.902 172 Q HN 0.380 nan 8.270 nan 0.000 0.425 173 A N 0.504 123.146 122.820 -0.298 0.000 1.873 173 A HA -0.198 4.109 4.320 -0.021 0.000 0.215 173 A C 2.112 179.420 177.584 -0.461 0.000 1.186 173 A CA 1.720 53.555 52.037 -0.337 0.000 0.616 173 A CB -0.468 18.322 19.000 -0.349 0.000 0.823 173 A HN 0.340 nan 8.150 nan 0.000 0.442 174 M N -0.049 119.140 119.600 -0.686 0.000 2.117 174 M HA -0.202 4.266 4.480 -0.021 0.000 0.262 174 M C 2.140 177.891 176.300 -0.915 0.000 1.065 174 M CA 2.000 56.758 55.300 -0.904 0.000 1.114 174 M CB -0.597 31.298 32.600 -1.175 0.000 1.361 174 M HN 0.536 nan 8.290 nan 0.000 0.408 175 Q N -1.058 118.357 119.800 -0.642 0.000 2.020 175 Q HA -0.171 4.157 4.340 -0.021 0.000 0.202 175 Q C 1.990 177.864 176.000 -0.211 0.000 0.982 175 Q CA 2.458 58.059 55.803 -0.337 0.000 0.838 175 Q CB -0.589 28.065 28.738 -0.140 0.000 0.899 175 Q HN 0.769 nan 8.270 nan 0.000 0.423 176 T N -1.529 112.905 114.554 -0.199 0.000 2.904 176 T HA -0.027 4.311 4.350 -0.021 0.000 0.267 176 T C 1.710 176.337 174.700 -0.122 0.000 1.059 176 T CA 0.746 62.769 62.100 -0.130 0.000 1.137 176 T CB -0.012 68.787 68.868 -0.114 0.000 0.879 176 T HN 0.156 nan 8.240 nan 0.000 0.467 177 R N -0.118 120.278 120.500 -0.173 0.000 2.282 177 R HA 0.392 4.720 4.340 -0.021 0.000 0.195 177 R C 1.634 177.883 176.300 -0.086 0.000 0.909 177 R CA 0.216 56.241 56.100 -0.124 0.000 1.039 177 R CB 0.403 30.619 30.300 -0.141 0.000 1.015 177 R HN 0.296 nan 8.270 nan 0.000 0.513 178 V N -0.837 118.992 119.914 -0.140 0.000 3.054 178 V HA 0.029 4.137 4.120 -0.021 0.000 0.227 178 V C 1.403 177.572 176.094 0.125 0.000 1.252 178 V CA 0.515 62.813 62.300 -0.004 0.000 1.279 178 V CB -0.250 31.547 31.823 -0.044 0.000 1.118 178 V HN -0.020 nan 8.190 nan 0.000 0.504 179 F N 1.492 121.374 119.950 -0.113 0.000 2.051 179 F HA -0.135 4.380 4.527 -0.021 0.000 0.296 179 F C 2.628 178.353 175.800 -0.126 0.000 1.122 179 F CA 1.513 59.411 58.000 -0.170 0.000 1.201 179 F CB -1.263 37.553 39.000 -0.306 0.000 0.978 179 F HN 0.181 nan 8.300 nan 0.000 0.472 180 Q N -0.147 119.700 119.800 0.078 0.000 2.030 180 Q HA -0.177 4.151 4.340 -0.021 0.000 0.204 180 Q C -0.281 175.730 176.000 0.017 0.000 0.986 180 Q CA 2.025 57.834 55.803 0.010 0.000 0.843 180 Q CB -1.561 27.165 28.738 -0.020 0.000 0.904 180 Q HN 0.268 nan 8.270 nan 0.000 0.420 181 P HA -0.154 nan 4.420 nan 0.000 0.218 181 P C 0.729 178.060 177.300 0.052 0.000 1.148 181 P CA 1.243 64.362 63.100 0.031 0.000 0.822 181 P CB 0.023 31.743 31.700 0.033 0.000 0.784 182 L N -1.500 119.778 121.223 0.093 0.000 2.592 182 L HA 0.147 4.474 4.340 -0.021 0.000 0.227 182 L C 0.480 177.396 176.870 0.077 0.000 1.127 182 L CA 0.166 55.075 54.840 0.116 0.000 0.884 182 L CB -0.586 41.611 42.059 0.230 0.000 1.065 182 L HN -0.041 nan 8.230 nan 0.000 0.457 183 K N 0.676 121.098 120.400 0.036 0.000 3.117 183 K HA -0.163 4.145 4.320 -0.021 0.000 0.269 183 K C -0.250 176.330 176.600 -0.033 0.000 1.098 183 K CA 0.354 56.639 56.287 -0.003 0.000 0.785 183 K CB -1.823 30.682 32.500 0.008 0.000 1.242 183 K HN 0.310 nan 8.250 nan 0.000 0.491 184 L N 1.346 122.527 121.223 -0.069 0.000 2.422 184 L HA 0.138 4.466 4.340 -0.021 0.000 0.256 184 L C 0.978 177.603 176.870 -0.409 0.000 1.202 184 L CA -0.423 54.294 54.840 -0.205 0.000 1.119 184 L CB 0.061 41.968 42.059 -0.253 0.000 1.383 184 L HN 0.157 nan 8.230 nan 0.000 0.411 185 N N -0.016 118.480 118.700 -0.340 0.000 2.336 185 N HA 0.004 4.732 4.740 -0.021 0.000 0.189 185 N C 0.281 175.198 175.510 -0.989 0.000 1.113 185 N CA 0.439 53.163 53.050 -0.543 0.000 0.858 185 N CB 0.271 38.549 38.487 -0.348 0.000 0.970 185 N HN 0.556 nan 8.380 nan 0.000 0.471 186 H N -1.311 117.402 119.070 -0.596 0.000 2.676 186 H HA 0.322 4.866 4.556 -0.021 0.000 0.238 186 H C -0.647 174.138 175.328 -0.905 0.000 1.276 186 H CA -0.151 55.561 56.048 -0.560 0.000 0.983 186 H CB 0.464 30.145 29.762 -0.136 0.000 2.000 186 H HN -0.192 nan 8.280 nan 0.000 0.584 187 T N 0.467 114.135 114.554 -1.475 0.000 2.841 187 T HA 0.370 4.708 4.350 -0.021 0.000 0.285 187 T C -1.074 172.642 174.700 -1.641 0.000 0.991 187 T CA -0.640 60.611 62.100 -1.414 0.000 0.966 187 T CB 1.094 69.070 68.868 -1.486 0.000 0.962 187 T HN 0.278 nan 8.240 nan 0.000 0.438 188 W N 1.886 122.859 121.300 -0.545 0.000 3.032 188 W HA 0.575 5.224 4.660 -0.019 0.000 0.335 188 W C 0.510 176.905 176.519 -0.207 0.000 1.154 188 W CA -0.870 56.294 57.345 -0.301 0.000 1.204 188 W CB 0.995 30.281 29.460 -0.289 0.000 1.416 188 W HN 0.481 nan 8.180 nan 0.000 0.521 189 I N 1.509 122.180 120.570 0.168 0.000 2.585 189 I HA -0.031 4.127 4.170 -0.021 0.000 0.254 189 I C 0.318 176.440 176.117 0.009 0.000 1.129 189 I CA 0.856 62.196 61.300 0.067 0.000 1.455 189 I CB -0.023 38.027 38.000 0.084 0.000 1.111 189 I HN 0.302 nan 8.210 nan 0.000 0.433 190 N N 0.920 119.635 118.700 0.025 0.000 2.399 190 N HA 0.263 4.990 4.740 -0.021 0.000 0.280 190 N C -0.913 174.489 175.510 -0.180 0.000 1.008 190 N CA -0.304 52.701 53.050 -0.075 0.000 0.894 190 N CB 2.791 41.242 38.487 -0.061 0.000 1.273 190 N HN -0.232 nan 8.380 nan 0.000 0.486 191 V N 4.097 123.810 119.914 -0.335 0.000 2.446 191 V HA 0.131 4.238 4.120 -0.021 0.000 0.276 191 V C -1.758 174.001 176.094 -0.559 0.000 1.030 191 V CA -0.905 61.031 62.300 -0.608 0.000 1.033 191 V CB 0.147 31.552 31.823 -0.696 0.000 0.993 191 V HN 0.477 nan 8.190 nan 0.000 0.477 192 P HA 0.229 nan 4.420 nan 0.000 0.272 192 P C -2.056 175.014 177.300 -0.383 0.000 1.223 192 P CA -1.519 61.255 63.100 -0.543 0.000 0.784 192 P CB 0.176 31.456 31.700 -0.699 0.000 0.923 193 P HA -0.234 nan 4.420 nan 0.000 0.216 193 P C 1.184 178.394 177.300 -0.149 0.000 1.150 193 P CA 1.915 64.922 63.100 -0.154 0.000 0.843 193 P CB -0.338 31.300 31.700 -0.104 0.000 0.787 194 A N -0.207 122.507 122.820 -0.176 0.000 2.070 194 A HA -0.179 4.128 4.320 -0.021 0.000 0.220 194 A C 1.815 179.321 177.584 -0.130 0.000 1.159 194 A CA 1.484 53.443 52.037 -0.130 0.000 0.656 194 A CB -0.681 18.246 19.000 -0.122 0.000 0.800 194 A HN 0.137 nan 8.150 nan 0.000 0.453 195 E N -0.530 119.534 120.200 -0.228 0.000 2.498 195 E HA 0.031 4.369 4.350 -0.021 0.000 0.203 195 E C 1.180 177.699 176.600 -0.135 0.000 1.013 195 E CA 0.102 56.388 56.400 -0.190 0.000 0.927 195 E CB -0.101 29.367 29.700 -0.387 0.000 1.012 195 E HN 0.745 nan 8.360 nan 0.000 0.482 196 E N 1.615 121.745 120.200 -0.116 0.000 2.160 196 E HA -0.219 4.119 4.350 -0.021 0.000 0.195 196 E C 1.904 178.519 176.600 0.025 0.000 0.991 196 E CA 1.365 57.748 56.400 -0.028 0.000 0.810 196 E CB -0.175 29.515 29.700 -0.016 0.000 0.742 196 E HN 0.278 nan 8.360 nan 0.000 0.466 197 K N 0.379 120.788 120.400 0.016 0.000 2.281 197 K HA -0.158 4.149 4.320 -0.021 0.000 0.203 197 K C 1.071 177.701 176.600 0.050 0.000 1.046 197 K CA 1.770 58.081 56.287 0.041 0.000 0.938 197 K CB -0.155 32.364 32.500 0.030 0.000 0.737 197 K HN 0.070 nan 8.250 nan 0.000 0.458 198 N N -0.772 117.954 118.700 0.042 0.000 2.205 198 N HA -0.014 4.714 4.740 -0.021 0.000 0.201 198 N C -0.878 174.675 175.510 0.072 0.000 1.128 198 N CA -0.432 52.646 53.050 0.048 0.000 0.867 198 N CB 0.316 38.828 38.487 0.041 0.000 0.996 198 N HN 0.082 nan 8.380 nan 0.000 0.503 199 Y N 2.986 123.217 120.300 -0.115 0.000 2.539 199 Y HA 0.407 4.947 4.550 -0.016 0.000 0.352 199 Y C 0.178 175.987 175.900 -0.151 0.000 1.004 199 Y CA -1.846 56.142 58.100 -0.187 0.000 1.278 199 Y CB -0.846 37.430 38.460 -0.308 0.000 1.136 199 Y HN -0.028 nan 8.280 nan 0.000 0.528 200 A N 6.030 128.906 122.820 0.093 0.000 2.520 200 A HA 0.079 4.387 4.320 -0.021 0.000 0.235 200 A C -0.494 177.109 177.584 0.031 0.000 1.065 200 A CA -0.246 51.817 52.037 0.044 0.000 0.764 200 A CB 0.084 19.044 19.000 -0.065 0.000 1.002 200 A HN 0.865 nan 8.150 nan 0.000 0.502 201 W N 0.695 122.019 121.300 0.041 0.000 2.261 201 W HA 0.478 5.135 4.660 -0.005 0.000 0.323 201 W C 0.935 177.185 176.519 -0.448 0.000 1.243 201 W CA 0.612 57.791 57.345 -0.277 0.000 1.210 201 W CB 1.029 30.173 29.460 -0.528 0.000 1.149 201 W HN 0.942 nan 8.180 nan 0.000 0.562 202 G N 1.288 109.894 108.800 -0.324 0.000 2.504 202 G HA2 0.477 4.424 3.960 -0.021 0.000 0.288 202 G HA3 0.477 4.424 3.960 -0.021 0.000 0.288 202 G C -2.116 172.383 174.900 -0.669 0.000 1.182 202 G CA -0.486 44.152 45.100 -0.770 0.000 0.894 202 G HN 0.425 nan 8.290 nan 0.000 0.521 203 Y N -0.416 119.798 120.300 -0.142 0.000 2.338 203 Y HA 0.523 5.059 4.550 -0.023 0.000 0.333 203 Y C 0.416 176.307 175.900 -0.014 0.000 0.968 203 Y CA -0.776 57.294 58.100 -0.049 0.000 1.123 203 Y CB 2.205 40.641 38.460 -0.040 0.000 1.165 203 Y HN 0.492 nan 8.280 nan 0.000 0.452 204 R N 1.334 121.891 120.500 0.095 0.000 2.451 204 R HA 0.370 4.697 4.340 -0.021 0.000 0.307 204 R C -0.476 175.866 176.300 0.070 0.000 0.965 204 R CA -0.226 55.921 56.100 0.079 0.000 0.865 204 R CB 1.052 31.386 30.300 0.057 0.000 1.174 204 R HN 0.684 nan 8.270 nan 0.000 0.455 205 E N 2.192 122.433 120.200 0.067 0.000 2.360 205 E HA -0.211 4.127 4.350 -0.021 0.000 0.238 205 E C 0.870 177.499 176.600 0.050 0.000 1.186 205 E CA 1.162 57.591 56.400 0.047 0.000 0.719 205 E CB -1.903 27.816 29.700 0.032 0.000 1.236 205 E HN 1.235 nan 8.360 nan 0.000 0.386 206 G N -2.271 106.577 108.800 0.081 0.000 2.189 206 G HA2 -0.395 3.553 3.960 -0.021 0.000 0.267 206 G HA3 -0.395 3.553 3.960 -0.021 0.000 0.267 206 G C 0.323 175.301 174.900 0.130 0.000 0.975 206 G CA 0.704 45.856 45.100 0.087 0.000 0.644 206 G HN 0.883 nan 8.290 nan 0.000 0.537 207 K N -0.049 120.406 120.400 0.091 0.000 2.156 207 K HA 0.806 5.113 4.320 -0.021 0.000 0.271 207 K C 0.522 177.066 176.600 -0.093 0.000 0.995 207 K CA -0.046 56.245 56.287 0.007 0.000 0.890 207 K CB 1.742 34.223 32.500 -0.031 0.000 1.073 207 K HN 1.471 nan 8.250 nan 0.000 0.454 208 A N 1.632 124.287 122.820 -0.276 0.000 2.451 208 A HA 0.498 4.805 4.320 -0.021 0.000 0.266 208 A C 0.236 177.613 177.584 -0.345 0.000 1.119 208 A CA -0.340 51.321 52.037 -0.627 0.000 0.786 208 A CB -0.440 18.008 19.000 -0.921 0.000 1.061 208 A HN 0.966 nan 8.150 nan 0.000 0.503 209 V N 1.150 120.978 119.914 -0.144 0.000 2.971 209 V HA 0.691 4.798 4.120 -0.021 0.000 0.309 209 V C -0.729 175.463 176.094 0.164 0.000 1.130 209 V CA -0.809 61.529 62.300 0.062 0.000 0.964 209 V CB 1.196 33.048 31.823 0.047 0.000 1.029 209 V HN 0.957 nan 8.190 nan 0.000 0.427 210 H N 1.011 120.218 119.070 0.229 0.000 2.670 210 H HA 0.693 5.239 4.556 -0.017 0.000 0.361 210 H C -0.383 175.038 175.328 0.155 0.000 1.169 210 H CA -0.975 55.142 56.048 0.115 0.000 1.198 210 H CB 2.291 31.980 29.762 -0.120 0.000 1.700 210 H HN 0.795 nan 8.280 nan 0.000 0.542 211 V N 2.183 122.288 119.914 0.318 0.000 2.763 211 V HA -0.005 4.103 4.120 -0.021 0.000 0.306 211 V C -0.211 176.002 176.094 0.198 0.000 1.059 211 V CA 0.424 62.866 62.300 0.237 0.000 1.138 211 V CB 0.736 32.702 31.823 0.239 0.000 0.940 211 V HN 0.745 nan 8.190 nan 0.000 0.489 212 S N 6.883 122.684 115.700 0.169 0.000 2.646 212 S HA 0.552 5.010 4.470 -0.021 0.000 0.276 212 S C -2.373 172.308 174.600 0.135 0.000 1.222 212 S CA -0.780 57.500 58.200 0.134 0.000 1.014 212 S CB 1.237 64.500 63.200 0.104 0.000 0.991 212 S HN 0.827 nan 8.310 nan 0.000 0.533 213 P HA 0.434 nan 4.420 nan 0.000 0.268 213 P C -0.182 177.162 177.300 0.074 0.000 1.205 213 P CA -0.003 63.136 63.100 0.065 0.000 0.771 213 P CB 0.341 32.062 31.700 0.035 0.000 0.858 214 G N 0.203 109.040 108.800 0.061 0.000 2.677 214 G HA2 0.563 4.510 3.960 -0.021 0.000 0.291 214 G HA3 0.563 4.510 3.960 -0.021 0.000 0.291 214 G C -1.402 173.494 174.900 -0.007 0.000 1.435 214 G CA -0.513 44.623 45.100 0.060 0.000 0.826 214 G HN 0.538 nan 8.290 nan 0.000 0.491 215 A N 0.088 122.893 122.820 -0.024 0.000 2.511 215 A HA 0.532 4.840 4.320 -0.021 0.000 0.242 215 A C 1.394 178.927 177.584 -0.085 0.000 1.069 215 A CA 0.558 52.560 52.037 -0.058 0.000 0.763 215 A CB -0.401 18.558 19.000 -0.068 0.000 1.001 215 A HN 1.746 nan 8.150 nan 0.000 0.498 216 L N 0.323 121.463 121.223 -0.138 0.000 4.179 216 L HA -0.330 3.998 4.340 -0.021 0.000 0.418 216 L C 1.252 177.903 176.870 -0.366 0.000 1.168 216 L CA 0.676 55.386 54.840 -0.216 0.000 0.972 216 L CB -1.782 40.212 42.059 -0.109 0.000 2.005 216 L HN 1.012 nan 8.230 nan 0.000 0.935 217 D N 0.320 120.460 120.400 -0.433 0.000 2.097 217 D HA -0.164 4.464 4.640 -0.021 0.000 0.195 217 D C 1.975 177.868 176.300 -0.677 0.000 0.989 217 D CA 1.523 55.003 54.000 -0.867 0.000 0.827 217 D CB -0.163 40.300 40.800 -0.562 0.000 0.966 217 D HN 0.440 nan 8.370 nan 0.000 0.456 218 A N 0.732 123.318 122.820 -0.391 0.000 1.908 218 A HA -0.229 4.079 4.320 -0.021 0.000 0.218 218 A C 2.125 179.538 177.584 -0.286 0.000 1.181 218 A CA 2.035 53.933 52.037 -0.232 0.000 0.627 218 A CB -0.708 18.235 19.000 -0.095 0.000 0.818 218 A HN 0.239 nan 8.150 nan 0.000 0.445 219 E N -0.581 119.258 120.200 -0.601 0.000 2.158 219 E HA 0.150 4.488 4.350 -0.021 0.000 0.191 219 E C 1.960 178.421 176.600 -0.233 0.000 0.982 219 E CA 1.180 57.164 56.400 -0.695 0.000 0.823 219 E CB -0.189 29.013 29.700 -0.830 0.000 0.766 219 E HN 0.599 nan 8.360 nan 0.000 0.468 220 A N -0.460 122.223 122.820 -0.229 0.000 2.055 220 A HA 0.106 4.414 4.320 -0.021 0.000 0.205 220 A C 0.821 178.476 177.584 0.119 0.000 1.235 220 A CA 0.540 52.563 52.037 -0.023 0.000 0.822 220 A CB 0.043 19.081 19.000 0.064 0.000 0.903 220 A HN 0.401 nan 8.150 nan 0.000 0.473 221 Y N -4.332 115.988 120.300 0.033 0.000 3.022 221 Y HA 0.466 5.003 4.550 -0.021 0.000 0.275 221 Y C 0.855 176.781 175.900 0.042 0.000 1.071 221 Y CA -0.388 57.747 58.100 0.059 0.000 1.276 221 Y CB -0.384 38.114 38.460 0.064 0.000 1.325 221 Y HN 0.002 nan 8.280 nan 0.000 0.594 222 G N 0.775 109.529 108.800 -0.077 0.000 3.233 222 G HA2 0.377 4.325 3.960 -0.021 0.000 0.234 222 G HA3 0.377 4.325 3.960 -0.021 0.000 0.234 222 G C -0.272 174.609 174.900 -0.032 0.000 1.137 222 G CA 0.037 45.096 45.100 -0.067 0.000 0.763 222 G HN 0.106 nan 8.290 nan 0.000 0.549 223 V N 0.594 120.496 119.914 -0.019 0.000 2.607 223 V HA 0.418 4.526 4.120 -0.021 0.000 0.289 223 V C -0.245 175.775 176.094 -0.124 0.000 1.053 223 V CA -0.373 61.867 62.300 -0.100 0.000 0.996 223 V CB 1.459 33.158 31.823 -0.207 0.000 0.995 223 V HN 0.143 nan 8.190 nan 0.000 0.476 224 K N 2.316 122.606 120.400 -0.183 0.000 2.316 224 K HA 0.801 5.108 4.320 -0.021 0.000 0.251 224 K C -0.568 175.922 176.600 -0.183 0.000 0.934 224 K CA -0.224 55.952 56.287 -0.185 0.000 0.802 224 K CB 2.030 34.341 32.500 -0.316 0.000 1.171 224 K HN 0.697 nan 8.250 nan 0.000 0.426 225 S N 0.012 115.665 115.700 -0.079 0.000 2.625 225 S HA 0.602 5.060 4.470 -0.021 0.000 0.271 225 S C -1.193 173.462 174.600 0.093 0.000 1.161 225 S CA -0.718 57.428 58.200 -0.090 0.000 0.820 225 S CB 0.980 64.091 63.200 -0.148 0.000 1.137 225 S HN 0.691 nan 8.310 nan 0.000 0.470 226 T N 0.204 114.797 114.554 0.066 0.000 2.912 226 T HA 0.519 4.857 4.350 -0.021 0.000 0.280 226 T C 1.247 176.027 174.700 0.133 0.000 0.989 226 T CA -0.525 61.657 62.100 0.136 0.000 0.995 226 T CB 0.762 69.649 68.868 0.032 0.000 1.077 226 T HN 0.432 nan 8.240 nan 0.000 0.531 227 I N 0.729 121.385 120.570 0.144 0.000 2.394 227 I HA -0.029 4.129 4.170 -0.021 0.000 0.251 227 I C 2.320 178.521 176.117 0.140 0.000 1.136 227 I CA 1.406 62.796 61.300 0.150 0.000 1.425 227 I CB -0.612 37.494 38.000 0.177 0.000 1.079 227 I HN 0.822 nan 8.210 nan 0.000 0.425 228 E N -0.052 120.113 120.200 -0.059 0.000 2.047 228 E HA -0.219 4.119 4.350 -0.021 0.000 0.191 228 E C 1.681 178.335 176.600 0.090 0.000 0.987 228 E CA 1.441 57.807 56.400 -0.058 0.000 0.799 228 E CB -0.176 29.377 29.700 -0.246 0.000 0.752 228 E HN 0.454 nan 8.360 nan 0.000 0.449 229 D N 0.071 120.498 120.400 0.045 0.000 2.178 229 D HA -0.109 4.518 4.640 -0.021 0.000 0.202 229 D C 1.802 178.199 176.300 0.160 0.000 0.974 229 D CA 0.888 54.921 54.000 0.055 0.000 0.841 229 D CB 0.025 40.786 40.800 -0.066 0.000 0.953 229 D HN 0.076 nan 8.370 nan 0.000 0.478 230 M N 0.131 119.844 119.600 0.188 0.000 2.254 230 M HA 0.042 4.510 4.480 -0.021 0.000 0.265 230 M C 2.200 178.675 176.300 0.291 0.000 1.066 230 M CA 0.578 56.051 55.300 0.288 0.000 1.123 230 M CB -0.972 31.780 32.600 0.254 0.000 1.388 230 M HN -0.029 nan 8.290 nan 0.000 0.425 231 A N -0.034 122.937 122.820 0.250 0.000 1.933 231 A HA -0.183 4.125 4.320 -0.021 0.000 0.218 231 A C 2.375 180.037 177.584 0.130 0.000 1.175 231 A CA 1.777 53.926 52.037 0.188 0.000 0.628 231 A CB -0.674 18.470 19.000 0.239 0.000 0.814 231 A HN 0.460 nan 8.150 nan 0.000 0.444 232 R N -1.382 119.218 120.500 0.166 0.000 2.092 232 R HA -0.148 4.180 4.340 -0.021 0.000 0.231 232 R C 2.117 178.526 176.300 0.181 0.000 1.119 232 R CA 1.390 57.569 56.100 0.131 0.000 0.970 232 R CB -0.369 30.009 30.300 0.129 0.000 0.864 232 R HN 0.824 nan 8.270 nan 0.000 0.440 233 W N 0.459 121.783 121.300 0.041 0.000 2.355 233 W HA -0.212 4.436 4.660 -0.020 0.000 0.309 233 W C 1.435 177.904 176.519 -0.083 0.000 1.206 233 W CA 1.289 58.652 57.345 0.030 0.000 1.284 233 W CB -0.088 29.436 29.460 0.106 0.000 1.145 233 W HN -0.029 nan 8.180 nan 0.000 0.502 234 V N 1.414 121.278 119.914 -0.083 0.000 2.287 234 V HA -0.364 3.743 4.120 -0.021 0.000 0.248 234 V C 2.392 178.180 176.094 -0.511 0.000 1.053 234 V CA 2.376 64.430 62.300 -0.411 0.000 1.027 234 V CB -1.157 30.543 31.823 -0.205 0.000 0.646 234 V HN 0.260 nan 8.190 nan 0.000 0.447 235 Q N -0.215 119.424 119.800 -0.268 0.000 2.096 235 Q HA -0.204 4.124 4.340 -0.021 0.000 0.204 235 Q C 2.485 178.311 176.000 -0.291 0.000 0.982 235 Q CA 2.035 57.691 55.803 -0.246 0.000 0.850 235 Q CB -0.306 28.355 28.738 -0.128 0.000 0.901 235 Q HN 0.607 nan 8.270 nan 0.000 0.422 236 S N 0.747 116.286 115.700 -0.267 0.000 2.383 236 S HA -0.082 4.375 4.470 -0.021 0.000 0.227 236 S C 1.528 175.881 174.600 -0.412 0.000 1.026 236 S CA 0.923 58.971 58.200 -0.253 0.000 0.981 236 S CB -0.158 62.964 63.200 -0.130 0.000 0.818 236 S HN 0.379 nan 8.310 nan 0.000 0.472 237 N N 1.004 119.290 118.700 -0.689 0.000 2.354 237 N HA 0.132 4.860 4.740 -0.021 0.000 0.179 237 N C 1.564 176.591 175.510 -0.805 0.000 1.021 237 N CA 0.465 53.016 53.050 -0.831 0.000 0.887 237 N CB -0.105 37.647 38.487 -1.225 0.000 0.974 237 N HN 0.326 nan 8.380 nan 0.000 0.437 238 L N 0.487 121.230 121.223 -0.800 0.000 2.109 238 L HA -0.022 4.305 4.340 -0.021 0.000 0.207 238 L C 0.790 177.484 176.870 -0.293 0.000 1.086 238 L CA 1.125 55.657 54.840 -0.512 0.000 0.760 238 L CB 0.122 41.926 42.059 -0.424 0.000 0.910 238 L HN -0.085 nan 8.230 nan 0.000 0.437 239 K N -0.544 119.696 120.400 -0.268 0.000 2.920 239 K HA 0.200 4.507 4.320 -0.021 0.000 0.175 239 K C -1.893 174.616 176.600 -0.152 0.000 1.099 239 K CA -1.113 55.068 56.287 -0.176 0.000 0.939 239 K CB 1.316 33.728 32.500 -0.146 0.000 1.148 239 K HN -0.115 nan 8.250 nan 0.000 0.613 240 P HA -0.128 nan 4.420 nan 0.000 0.225 240 P C 0.984 178.240 177.300 -0.074 0.000 1.148 240 P CA 0.811 63.844 63.100 -0.113 0.000 0.779 240 P CB 0.297 31.936 31.700 -0.101 0.000 0.780 241 L N -0.557 120.624 121.223 -0.071 0.000 2.395 241 L HA -0.045 4.283 4.340 -0.021 0.000 0.218 241 L C 2.499 179.341 176.870 -0.047 0.000 1.130 241 L CA 1.480 56.289 54.840 -0.052 0.000 0.826 241 L CB -1.524 40.505 42.059 -0.050 0.000 0.941 241 L HN 0.001 nan 8.230 nan 0.000 0.451 242 D N 0.656 121.022 120.400 -0.056 0.000 2.363 242 D HA 0.124 4.752 4.640 -0.021 0.000 0.220 242 D C 0.977 177.255 176.300 -0.036 0.000 0.994 242 D CA 0.254 54.226 54.000 -0.047 0.000 0.890 242 D CB -0.232 40.535 40.800 -0.057 0.000 0.906 242 D HN 0.253 nan 8.370 nan 0.000 0.530 243 I N 0.335 120.884 120.570 -0.035 0.000 2.416 243 I HA 0.302 4.460 4.170 -0.021 0.000 0.288 243 I C 2.121 178.230 176.117 -0.012 0.000 1.051 243 I CA 0.102 61.391 61.300 -0.019 0.000 1.375 243 I CB 1.173 39.164 38.000 -0.014 0.000 1.407 243 I HN 0.254 nan 8.210 nan 0.000 0.516 244 N N 5.032 123.728 118.700 -0.007 0.000 2.250 244 N HA -0.088 4.640 4.740 -0.021 0.000 0.181 244 N C 0.761 176.268 175.510 -0.004 0.000 1.017 244 N CA 0.601 53.647 53.050 -0.007 0.000 0.866 244 N CB -0.280 38.203 38.487 -0.006 0.000 0.985 244 N HN 0.641 nan 8.380 nan 0.000 0.429 245 E N 0.319 120.519 120.200 0.001 0.000 2.265 245 E HA 0.402 4.740 4.350 -0.021 0.000 0.272 245 E C 1.481 178.083 176.600 0.002 0.000 1.067 245 E CA 0.379 56.781 56.400 0.002 0.000 0.900 245 E CB 1.102 30.805 29.700 0.006 0.000 1.017 245 E HN 0.600 nan 8.360 nan 0.000 0.431 246 K N 2.331 122.731 120.400 -0.000 0.000 2.026 246 K HA -0.160 4.148 4.320 -0.021 0.000 0.208 246 K C 2.012 178.615 176.600 0.005 0.000 1.048 246 K CA 2.131 58.418 56.287 0.000 0.000 0.929 246 K CB -1.396 31.103 32.500 -0.002 0.000 0.713 246 K HN 0.674 nan 8.250 nan 0.000 0.439 247 T N -0.800 113.758 114.554 0.006 0.000 2.951 247 T HA -0.045 4.293 4.350 -0.021 0.000 0.268 247 T C 1.958 176.671 174.700 0.022 0.000 1.073 247 T CA 1.227 63.334 62.100 0.012 0.000 1.134 247 T CB -0.140 68.731 68.868 0.006 0.000 0.884 247 T HN 0.196 nan 8.240 nan 0.000 0.479 248 L N 1.226 122.463 121.223 0.023 0.000 2.072 248 L HA 0.118 4.445 4.340 -0.021 0.000 0.205 248 L C 2.784 179.677 176.870 0.038 0.000 1.079 248 L CA 1.755 56.620 54.840 0.041 0.000 0.752 248 L CB -1.062 41.025 42.059 0.047 0.000 0.906 248 L HN 0.379 nan 8.230 nan 0.000 0.436 249 Q N -0.895 118.916 119.800 0.017 0.000 2.096 249 Q HA -0.324 4.004 4.340 -0.021 0.000 0.204 249 Q C 2.241 178.245 176.000 0.007 0.000 0.982 249 Q CA 2.289 58.093 55.803 0.001 0.000 0.850 249 Q CB -0.146 28.587 28.738 -0.009 0.000 0.901 249 Q HN 0.632 nan 8.270 nan 0.000 0.422 250 Q N -0.337 119.473 119.800 0.016 0.000 2.123 250 Q HA -0.051 4.277 4.340 -0.021 0.000 0.199 250 Q C 1.885 177.914 176.000 0.048 0.000 0.966 250 Q CA 1.883 57.701 55.803 0.024 0.000 0.845 250 Q CB -0.696 28.056 28.738 0.024 0.000 0.907 250 Q HN 0.494 nan 8.270 nan 0.000 0.439 251 G N 0.752 109.589 108.800 0.061 0.000 2.440 251 G HA2 -0.236 3.711 3.960 -0.021 0.000 0.218 251 G HA3 -0.236 3.711 3.960 -0.021 0.000 0.218 251 G C 1.430 176.400 174.900 0.116 0.000 1.154 251 G CA 1.023 46.180 45.100 0.095 0.000 0.767 251 G HN 0.423 nan 8.290 nan 0.000 0.552 252 I N 0.318 120.938 120.570 0.084 0.000 2.163 252 I HA -0.267 3.891 4.170 -0.021 0.000 0.243 252 I C 3.059 179.210 176.117 0.057 0.000 1.085 252 I CA 1.397 62.733 61.300 0.061 0.000 1.347 252 I CB -0.330 37.650 38.000 -0.035 0.000 1.044 252 I HN 0.262 nan 8.210 nan 0.000 0.408 253 Q N 0.442 120.260 119.800 0.030 0.000 2.084 253 Q HA -0.191 4.137 4.340 -0.021 0.000 0.202 253 Q C 2.399 178.437 176.000 0.062 0.000 0.978 253 Q CA 1.396 57.211 55.803 0.020 0.000 0.844 253 Q CB -0.172 28.567 28.738 0.001 0.000 0.898 253 Q HN 0.539 nan 8.270 nan 0.000 0.426 254 L N 0.015 121.300 121.223 0.102 0.000 2.083 254 L HA -0.155 4.173 4.340 -0.021 0.000 0.209 254 L C 2.410 179.436 176.870 0.260 0.000 1.083 254 L CA 0.840 55.779 54.840 0.165 0.000 0.752 254 L CB -0.514 41.649 42.059 0.173 0.000 0.899 254 L HN 0.207 nan 8.230 nan 0.000 0.433 255 A N -0.854 122.117 122.820 0.251 0.000 2.067 255 A HA -0.169 4.139 4.320 -0.021 0.000 0.219 255 A C 2.055 179.871 177.584 0.387 0.000 1.158 255 A CA 1.083 53.325 52.037 0.342 0.000 0.661 255 A CB -0.232 19.003 19.000 0.391 0.000 0.801 255 A HN 0.482 nan 8.150 nan 0.000 0.452 256 Q N 0.028 119.971 119.800 0.239 0.000 2.280 256 Q HA 0.182 4.510 4.340 -0.021 0.000 0.201 256 Q C -0.114 175.917 176.000 0.051 0.000 0.890 256 Q CA -0.320 55.563 55.803 0.133 0.000 0.947 256 Q CB 0.375 29.112 28.738 -0.001 0.000 1.081 256 Q HN 0.504 nan 8.270 nan 0.000 0.502 257 S N 0.895 116.615 115.700 0.034 0.000 2.585 257 S HA 0.220 4.678 4.470 -0.021 0.000 0.273 257 S C 0.064 174.491 174.600 -0.287 0.000 1.339 257 S CA -0.137 57.933 58.200 -0.218 0.000 1.028 257 S CB 0.586 63.526 63.200 -0.433 0.000 0.906 257 S HN 0.229 nan 8.310 nan 0.000 0.528 258 R N 1.414 121.698 120.500 -0.360 0.000 2.215 258 R HA 0.256 4.583 4.340 -0.021 0.000 0.336 258 R C -0.367 175.763 176.300 -0.283 0.000 0.996 258 R CA -0.171 55.828 56.100 -0.169 0.000 0.847 258 R CB 0.457 30.643 30.300 -0.190 0.000 1.127 258 R HN 0.691 nan 8.270 nan 0.000 0.465 259 Y N 0.714 121.020 120.300 0.011 0.000 2.436 259 Y HA 0.124 4.662 4.550 -0.020 0.000 0.288 259 Y C 0.150 175.742 175.900 -0.513 0.000 1.112 259 Y CA 0.427 58.370 58.100 -0.262 0.000 1.220 259 Y CB 0.540 38.859 38.460 -0.235 0.000 1.073 259 Y HN 0.461 nan 8.280 nan 0.000 0.552 260 W N -0.366 121.108 121.300 0.290 0.000 3.167 260 W HA 0.531 5.179 4.660 -0.020 0.000 0.324 260 W C -0.965 175.672 176.519 0.198 0.000 1.230 260 W CA -1.002 56.471 57.345 0.214 0.000 1.184 260 W CB 1.097 30.667 29.460 0.184 0.000 1.414 260 W HN -0.462 nan 8.180 nan 0.000 0.551 261 Q N 1.577 121.588 119.800 0.352 0.000 2.340 261 Q HA 0.651 4.979 4.340 -0.021 0.000 0.268 261 Q C -0.838 175.192 176.000 0.050 0.000 1.031 261 Q CA -0.537 55.308 55.803 0.070 0.000 0.804 261 Q CB 1.993 30.710 28.738 -0.034 0.000 1.286 261 Q HN 0.492 nan 8.270 nan 0.000 0.448 262 T N 1.022 115.557 114.554 -0.030 0.000 2.864 262 T HA 0.665 5.002 4.350 -0.021 0.000 0.299 262 T C 0.652 175.306 174.700 -0.075 0.000 1.011 262 T CA 0.151 62.235 62.100 -0.026 0.000 0.975 262 T CB 1.217 70.090 68.868 0.008 0.000 0.962 262 T HN 0.986 nan 8.240 nan 0.000 0.448 263 G N 4.045 112.799 108.800 -0.076 0.000 2.591 263 G HA2 -0.298 3.650 3.960 -0.021 0.000 0.298 263 G HA3 -0.298 3.650 3.960 -0.021 0.000 0.298 263 G C 0.334 175.154 174.900 -0.133 0.000 1.195 263 G CA 0.520 45.572 45.100 -0.080 0.000 0.989 263 G HN 0.683 nan 8.290 nan 0.000 0.551 264 D N 0.859 121.190 120.400 -0.114 0.000 2.339 264 D HA 0.186 4.814 4.640 -0.021 0.000 0.217 264 D C 1.166 177.360 176.300 -0.176 0.000 1.050 264 D CA 0.270 54.196 54.000 -0.124 0.000 0.856 264 D CB 0.219 40.986 40.800 -0.055 0.000 0.922 264 D HN 0.311 nan 8.370 nan 0.000 0.518 265 M N 0.632 120.121 119.600 -0.186 0.000 2.472 265 M HA 0.280 4.748 4.480 -0.021 0.000 0.331 265 M C -1.519 174.647 176.300 -0.223 0.000 1.170 265 M CA -0.504 54.752 55.300 -0.072 0.000 1.009 265 M CB 1.462 34.113 32.600 0.086 0.000 1.672 265 M HN -0.214 nan 8.290 nan 0.000 0.453 266 Y N 1.645 122.061 120.300 0.193 0.000 2.393 266 Y HA 0.385 4.922 4.550 -0.021 0.000 0.341 266 Y C -0.236 175.828 175.900 0.273 0.000 0.988 266 Y CA -0.714 57.512 58.100 0.210 0.000 1.078 266 Y CB 1.557 40.108 38.460 0.150 0.000 1.203 266 Y HN 0.555 nan 8.280 nan 0.000 0.453 267 Q N 1.946 122.031 119.800 0.476 0.000 2.296 267 Q HA 0.558 4.886 4.340 -0.021 0.000 0.257 267 Q C 0.006 176.308 176.000 0.505 0.000 0.942 267 Q CA -0.219 55.866 55.803 0.471 0.000 0.939 267 Q CB 1.180 30.216 28.738 0.496 0.000 1.198 267 Q HN 0.894 nan 8.270 nan 0.000 0.429 268 G N 2.802 111.871 108.800 0.449 0.000 2.641 268 G HA2 0.473 4.420 3.960 -0.021 0.000 0.239 268 G HA3 0.473 4.420 3.960 -0.021 0.000 0.239 268 G C -0.895 174.176 174.900 0.284 0.000 1.402 268 G CA -0.823 44.566 45.100 0.482 0.000 1.046 268 G HN 0.603 nan 8.290 nan 0.000 0.565 269 L N 1.098 122.460 121.223 0.230 0.000 2.288 269 L HA 0.464 4.792 4.340 -0.021 0.000 0.283 269 L C 1.341 178.262 176.870 0.086 0.000 1.072 269 L CA 0.391 55.239 54.840 0.013 0.000 0.862 269 L CB 0.440 42.494 42.059 -0.008 0.000 1.245 269 L HN 1.037 nan 8.230 nan 0.000 0.432 270 G N 1.991 110.819 108.800 0.046 0.000 4.526 270 G HA2 -0.300 3.648 3.960 -0.021 0.000 0.217 270 G HA3 -0.300 3.648 3.960 -0.021 0.000 0.217 270 G C 0.004 174.955 174.900 0.084 0.000 1.428 270 G CA -0.218 44.901 45.100 0.032 0.000 0.928 270 G HN 0.507 nan 8.290 nan 0.000 0.639 271 W N 2.474 123.897 121.300 0.205 0.000 2.148 271 W HA 0.551 5.199 4.660 -0.020 0.000 0.347 271 W C 0.853 177.505 176.519 0.222 0.000 1.288 271 W CA -0.053 57.403 57.345 0.185 0.000 1.252 271 W CB 0.361 29.906 29.460 0.143 0.000 1.156 271 W HN 0.363 nan 8.180 nan 0.000 0.580 272 E N 1.505 122.031 120.200 0.544 0.000 2.256 272 E HA 0.593 4.930 4.350 -0.021 0.000 0.267 272 E C -0.911 175.988 176.600 0.498 0.000 0.892 272 E CA -1.190 55.499 56.400 0.483 0.000 0.775 272 E CB 1.819 31.777 29.700 0.429 0.000 1.207 272 E HN 0.169 nan 8.360 nan 0.000 0.420 273 M N 1.910 121.761 119.600 0.420 0.000 2.501 273 M HA 0.434 4.901 4.480 -0.021 0.000 0.293 273 M C -1.610 174.921 176.300 0.384 0.000 1.192 273 M CA -0.369 55.123 55.300 0.320 0.000 0.886 273 M CB 1.750 34.473 32.600 0.205 0.000 1.710 273 M HN 0.296 nan 8.290 nan 0.000 0.457 274 L N 0.626 122.042 121.223 0.323 0.000 2.354 274 L HA 0.582 4.910 4.340 -0.021 0.000 0.264 274 L C -0.571 176.485 176.870 0.310 0.000 1.008 274 L CA -0.714 54.324 54.840 0.329 0.000 0.819 274 L CB 1.508 43.680 42.059 0.188 0.000 1.339 274 L HN 0.532 nan 8.230 nan 0.000 0.420 275 D N 0.943 121.522 120.400 0.299 0.000 2.455 275 D HA -0.055 4.573 4.640 -0.021 0.000 0.241 275 D C -0.855 175.608 176.300 0.271 0.000 1.138 275 D CA 0.307 54.444 54.000 0.228 0.000 0.877 275 D CB 0.942 41.847 40.800 0.175 0.000 1.187 275 D HN 0.377 nan 8.370 nan 0.000 0.451 276 W N 4.728 126.084 121.300 0.094 0.000 2.469 276 W HA 0.279 4.927 4.660 -0.021 0.000 0.320 276 W C -2.308 174.255 176.519 0.075 0.000 1.086 276 W CA -1.865 55.546 57.345 0.110 0.000 1.211 276 W CB 1.287 30.823 29.460 0.127 0.000 1.298 276 W HN 0.229 nan 8.180 nan 0.000 0.525 277 P HA 0.144 nan 4.420 nan 0.000 0.279 277 P C -0.682 176.344 177.300 -0.457 0.000 1.239 277 P CA -0.022 62.349 63.100 -1.214 0.000 0.789 277 P CB 1.554 32.657 31.700 -0.995 0.000 0.933 278 V N -1.832 117.889 119.914 -0.322 0.000 2.483 278 V HA 0.563 4.671 4.120 -0.021 0.000 0.295 278 V C 0.673 176.653 176.094 -0.190 0.000 1.035 278 V CA -1.075 61.157 62.300 -0.113 0.000 0.896 278 V CB 0.146 31.948 31.823 -0.035 0.000 0.986 278 V HN 0.691 nan 8.190 nan 0.000 0.447 279 N N 4.089 122.665 118.700 -0.207 0.000 2.434 279 N HA 0.228 4.955 4.740 -0.021 0.000 0.268 279 N C -1.389 173.883 175.510 -0.397 0.000 1.256 279 N CA -0.550 52.337 53.050 -0.273 0.000 0.914 279 N CB -0.185 38.180 38.487 -0.202 0.000 1.088 279 N HN 0.749 nan 8.380 nan 0.000 0.478 280 P HA -0.098 nan 4.420 nan 0.000 0.216 280 P C 1.375 178.371 177.300 -0.507 0.000 1.153 280 P CA 1.952 64.520 63.100 -0.887 0.000 0.858 280 P CB -0.058 30.708 31.700 -1.555 0.000 0.789 281 D N -0.862 119.298 120.400 -0.400 0.000 2.350 281 D HA -0.103 4.525 4.640 -0.021 0.000 0.216 281 D C 2.047 178.231 176.300 -0.194 0.000 0.968 281 D CA 1.284 55.133 54.000 -0.252 0.000 0.894 281 D CB -0.966 39.709 40.800 -0.207 0.000 0.909 281 D HN 0.182 nan 8.370 nan 0.000 0.520 282 S N -1.208 114.364 115.700 -0.214 0.000 2.436 282 S HA 0.132 4.589 4.470 -0.021 0.000 0.228 282 S C 1.072 175.594 174.600 -0.131 0.000 1.014 282 S CA -0.182 57.927 58.200 -0.152 0.000 0.950 282 S CB -0.448 62.666 63.200 -0.143 0.000 0.784 282 S HN 0.538 nan 8.310 nan 0.000 0.504 292 A N 5.980 128.815 122.820 0.025 0.000 1.929 292 A HA 0.175 4.483 4.320 -0.021 0.000 0.216 292 A C 0.685 178.301 177.584 0.054 0.000 1.176 292 A CA 1.281 53.339 52.037 0.036 0.000 0.628 292 A CB 0.378 19.398 19.000 0.034 0.000 0.816 292 A HN 0.635 nan 8.150 nan 0.000 0.444 293 L N -1.692 119.565 121.223 0.056 0.000 2.505 293 L HA 0.655 4.983 4.340 -0.021 0.000 0.266 293 L C -1.426 175.489 176.870 0.075 0.000 0.954 293 L CA -0.566 54.322 54.840 0.080 0.000 0.852 293 L CB 2.061 44.172 42.059 0.086 0.000 1.282 293 L HN 0.070 nan 8.230 nan 0.000 0.403 294 A N 4.449 127.318 122.820 0.082 0.000 2.702 294 A HA 0.790 5.097 4.320 -0.021 0.000 0.305 294 A C -0.413 177.210 177.584 0.064 0.000 1.213 294 A CA -0.044 52.026 52.037 0.056 0.000 0.745 294 A CB 1.043 20.057 19.000 0.023 0.000 1.161 294 A HN 0.887 nan 8.150 nan 0.000 0.445 295 A N 3.070 125.936 122.820 0.076 0.000 2.362 295 A HA 0.739 5.047 4.320 -0.021 0.000 0.276 295 A C 0.163 177.685 177.584 -0.103 0.000 1.153 295 A CA -0.290 51.760 52.037 0.022 0.000 0.813 295 A CB 0.326 19.403 19.000 0.128 0.000 1.081 295 A HN 0.645 nan 8.150 nan 0.000 0.507 296 R N 2.498 122.898 120.500 -0.166 0.000 2.574 296 R HA 0.434 4.761 4.340 -0.021 0.000 0.288 296 R C -3.197 172.969 176.300 -0.224 0.000 1.004 296 R CA -2.086 53.920 56.100 -0.156 0.000 0.895 296 R CB 1.771 32.025 30.300 -0.077 0.000 1.191 296 R HN 0.402 nan 8.270 nan 0.000 0.444 297 P HA 0.033 nan 4.420 nan 0.000 0.268 297 P C -0.336 176.899 177.300 -0.107 0.000 1.205 297 P CA -0.252 62.731 63.100 -0.194 0.000 0.771 297 P CB 0.651 32.268 31.700 -0.139 0.000 0.858 298 V N -0.364 119.499 119.914 -0.085 0.000 2.715 298 V HA 0.703 4.810 4.120 -0.021 0.000 0.310 298 V C -0.263 175.936 176.094 0.176 0.000 1.054 298 V CA -1.055 61.271 62.300 0.043 0.000 0.928 298 V CB 1.954 33.763 31.823 -0.022 0.000 1.007 298 V HN 0.312 nan 8.190 nan 0.000 0.437 299 K N 2.485 123.037 120.400 0.253 0.000 2.235 299 K HA 0.808 5.116 4.320 -0.021 0.000 0.266 299 K C 0.081 176.915 176.600 0.390 0.000 0.980 299 K CA 0.269 56.712 56.287 0.258 0.000 0.849 299 K CB 0.839 33.428 32.500 0.147 0.000 1.098 299 K HN 1.911 nan 8.250 nan 0.000 0.445 300 A N 4.826 127.853 122.820 0.345 0.000 2.477 300 A HA 0.443 4.751 4.320 -0.021 0.000 0.246 300 A C 0.271 177.823 177.584 -0.053 0.000 1.078 300 A CA -0.385 51.658 52.037 0.009 0.000 0.770 300 A CB -0.078 18.872 19.000 -0.083 0.000 1.011 300 A HN 0.783 nan 8.150 nan 0.000 0.494 301 I N 3.211 123.676 120.570 -0.176 0.000 2.291 301 I HA 0.222 4.379 4.170 -0.021 0.000 0.290 301 I C -0.033 175.989 176.117 -0.159 0.000 1.050 301 I CA 0.373 61.610 61.300 -0.104 0.000 1.245 301 I CB 0.266 38.221 38.000 -0.075 0.000 1.405 301 I HN 0.513 nan 8.210 nan 0.000 0.478 302 T N 7.612 122.108 114.554 -0.097 0.000 2.912 302 T HA 0.447 4.785 4.350 -0.021 0.000 0.326 302 T C -1.689 172.974 174.700 -0.061 0.000 1.080 302 T CA -0.888 61.161 62.100 -0.085 0.000 1.000 302 T CB 1.329 70.166 68.868 -0.051 0.000 1.008 302 T HN 0.447 nan 8.240 nan 0.000 0.473 303 P HA 0.544 nan 4.420 nan 0.000 0.281 303 P C -3.052 174.159 177.300 -0.149 0.000 1.281 303 P CA -2.163 60.878 63.100 -0.099 0.000 0.811 303 P CB 0.065 31.721 31.700 -0.074 0.000 1.154 304 P HA 0.066 nan 4.420 nan 0.000 0.266 304 P C -0.307 176.825 177.300 -0.281 0.000 1.195 304 P CA 0.447 63.338 63.100 -0.348 0.000 0.768 304 P CB -0.076 31.239 31.700 -0.641 0.000 0.838 305 T N 5.533 119.923 114.554 -0.272 0.000 2.814 305 T HA 0.245 4.583 4.350 -0.021 0.000 0.297 305 T C -2.106 172.460 174.700 -0.223 0.000 0.956 305 T CA -1.024 60.947 62.100 -0.216 0.000 1.123 305 T CB -0.167 68.569 68.868 -0.221 0.000 0.902 305 T HN 0.271 nan 8.240 nan 0.000 0.528 306 P HA 0.217 nan 4.420 nan 0.000 0.270 306 P C -0.462 176.762 177.300 -0.127 0.000 1.223 306 P CA -0.523 62.496 63.100 -0.137 0.000 0.785 306 P CB 0.298 31.941 31.700 -0.095 0.000 0.923 307 A N 2.211 124.971 122.820 -0.100 0.000 2.581 307 A HA 0.004 4.311 4.320 -0.021 0.000 0.257 307 A C 0.194 177.723 177.584 -0.092 0.000 1.022 307 A CA 0.347 52.331 52.037 -0.088 0.000 0.812 307 A CB -0.992 17.970 19.000 -0.065 0.000 0.918 307 A HN 0.358 nan 8.150 nan 0.000 0.516 308 V N 5.936 125.787 119.914 -0.104 0.000 2.432 308 V HA 0.127 4.235 4.120 -0.021 0.000 0.271 308 V C 1.558 177.613 176.094 -0.065 0.000 1.046 308 V CA -0.208 62.039 62.300 -0.089 0.000 0.945 308 V CB 0.848 32.604 31.823 -0.112 0.000 0.992 308 V HN 1.048 nan 8.190 nan 0.000 0.471 309 R N 3.507 123.977 120.500 -0.050 0.000 2.120 309 R HA -0.029 4.299 4.340 -0.021 0.000 0.234 309 R C 1.375 177.662 176.300 -0.022 0.000 1.123 309 R CA 1.295 57.369 56.100 -0.044 0.000 0.975 309 R CB -0.040 30.236 30.300 -0.040 0.000 0.866 309 R HN 0.763 nan 8.270 nan 0.000 0.446 310 A N 1.323 124.157 122.820 0.023 0.000 3.077 310 A HA 0.243 4.550 4.320 -0.021 0.000 0.255 310 A C -0.554 177.126 177.584 0.161 0.000 1.728 310 A CA 0.042 52.148 52.037 0.115 0.000 1.383 310 A CB 0.074 19.160 19.000 0.144 0.000 1.097 310 A HN 0.037 nan 8.150 nan 0.000 0.634 311 S N 0.239 115.987 115.700 0.080 0.000 2.570 311 S HA 0.501 4.958 4.470 -0.021 0.000 0.286 311 S C -0.893 173.743 174.600 0.060 0.000 1.099 311 S CA -0.589 57.670 58.200 0.098 0.000 0.913 311 S CB 1.173 64.354 63.200 -0.032 0.000 1.085 311 S HN 0.672 nan 8.310 nan 0.000 0.480 312 W N 4.009 125.296 121.300 -0.021 0.000 2.342 312 W HA 0.527 5.174 4.660 -0.021 0.000 0.310 312 W C -1.775 174.575 176.519 -0.283 0.000 1.128 312 W CA -0.462 56.790 57.345 -0.155 0.000 1.322 312 W CB 0.470 29.949 29.460 0.032 0.000 1.251 312 W HN 0.321 nan 8.180 nan 0.000 0.439 313 V N 7.700 127.153 119.914 -0.769 0.000 2.398 313 V HA 0.390 4.498 4.120 -0.021 0.000 0.286 313 V C -0.027 175.618 176.094 -0.749 0.000 1.026 313 V CA -0.352 61.461 62.300 -0.811 0.000 0.868 313 V CB 1.226 32.062 31.823 -1.644 0.000 0.982 313 V HN 0.661 nan 8.190 nan 0.000 0.443 314 H N 2.604 121.556 119.070 -0.197 0.000 2.990 314 H HA 0.918 5.462 4.556 -0.020 0.000 0.336 314 H C -1.239 174.303 175.328 0.357 0.000 1.306 314 H CA -1.296 54.745 56.048 -0.012 0.000 1.118 314 H CB 2.310 32.090 29.762 0.031 0.000 1.856 314 H HN 0.433 nan 8.280 nan 0.000 0.538 315 K N 1.092 121.558 120.400 0.110 0.000 2.570 315 K HA 0.268 4.576 4.320 -0.021 0.000 0.256 315 K C -1.360 175.294 176.600 0.089 0.000 0.939 315 K CA -0.116 56.186 56.287 0.026 0.000 0.833 315 K CB 2.151 34.672 32.500 0.036 0.000 1.318 315 K HN 0.928 nan 8.250 nan 0.000 0.433 316 T N -0.101 114.542 114.554 0.147 0.000 2.922 316 T HA 0.859 5.197 4.350 -0.021 0.000 0.285 316 T C 0.289 175.089 174.700 0.167 0.000 1.005 316 T CA -0.491 61.764 62.100 0.258 0.000 1.061 316 T CB 1.587 70.543 68.868 0.146 0.000 1.007 316 T HN 0.623 nan 8.240 nan 0.000 0.502 317 G N -0.454 108.455 108.800 0.180 0.000 2.706 317 G HA2 0.754 4.702 3.960 -0.021 0.000 0.297 317 G HA3 0.754 4.702 3.960 -0.021 0.000 0.297 317 G C -1.483 173.517 174.900 0.165 0.000 1.403 317 G CA -0.661 44.546 45.100 0.177 0.000 0.954 317 G HN 1.140 nan 8.290 nan 0.000 0.500 318 A N 0.525 123.442 122.820 0.161 0.000 2.549 318 A HA 0.973 5.281 4.320 -0.021 0.000 0.297 318 A C 0.015 177.693 177.584 0.156 0.000 1.061 318 A CA 0.049 52.184 52.037 0.163 0.000 0.690 318 A CB 1.737 20.799 19.000 0.104 0.000 1.287 318 A HN 1.780 nan 8.150 nan 0.000 0.402 319 T N -2.020 112.662 114.554 0.214 0.000 2.773 319 T HA 0.630 4.967 4.350 -0.021 0.000 0.278 319 T C 1.326 176.136 174.700 0.184 0.000 1.011 319 T CA 0.148 62.350 62.100 0.171 0.000 1.014 319 T CB 0.961 69.979 68.868 0.250 0.000 1.293 319 T HN 1.511 nan 8.240 nan 0.000 0.554 320 G N -0.391 108.501 108.800 0.153 0.000 2.450 320 G HA2 0.133 4.080 3.960 -0.021 0.000 0.220 320 G HA3 0.133 4.080 3.960 -0.021 0.000 0.220 320 G C 1.173 176.166 174.900 0.156 0.000 1.130 320 G CA 0.689 45.866 45.100 0.128 0.000 0.760 320 G HN 1.152 nan 8.290 nan 0.000 0.557 321 G N -1.479 107.464 108.800 0.238 0.000 3.192 321 G HA2 0.467 4.415 3.960 -0.021 0.000 0.239 321 G HA3 0.467 4.415 3.960 -0.021 0.000 0.239 321 G C -0.318 174.577 174.900 -0.008 0.000 1.084 321 G CA -0.429 44.737 45.100 0.110 0.000 0.784 321 G HN 0.200 nan 8.290 nan 0.000 0.540 322 F N -0.425 119.661 119.950 0.226 0.000 2.588 322 F HA 0.685 5.199 4.527 -0.021 0.000 0.310 322 F C 0.269 176.213 175.800 0.241 0.000 1.082 322 F CA -1.067 57.106 58.000 0.287 0.000 0.929 322 F CB 2.525 41.716 39.000 0.319 0.000 1.254 322 F HN 0.009 nan 8.300 nan 0.000 0.455 323 G N 0.813 109.891 108.800 0.463 0.000 2.723 323 G HA2 0.556 4.504 3.960 -0.021 0.000 0.295 323 G HA3 0.556 4.504 3.960 -0.021 0.000 0.295 323 G C -1.515 173.564 174.900 0.299 0.000 1.464 323 G CA -0.737 44.529 45.100 0.278 0.000 1.012 323 G HN 0.729 nan 8.290 nan 0.000 0.522 324 S N 0.989 116.835 115.700 0.242 0.000 2.568 324 S HA 0.851 5.309 4.470 -0.021 0.000 0.293 324 S C -1.442 173.347 174.600 0.315 0.000 1.089 324 S CA -0.970 57.387 58.200 0.262 0.000 0.945 324 S CB 2.430 65.777 63.200 0.245 0.000 1.077 324 S HN 0.964 nan 8.310 nan 0.000 0.485 325 Y N 0.440 120.839 120.300 0.165 0.000 2.482 325 Y HA 0.627 5.164 4.550 -0.021 0.000 0.334 325 Y C -1.900 174.137 175.900 0.227 0.000 1.091 325 Y CA -0.831 57.380 58.100 0.184 0.000 1.027 325 Y CB 1.704 40.273 38.460 0.182 0.000 1.306 325 Y HN 0.775 nan 8.280 nan 0.000 0.446 326 V N 4.423 124.145 119.914 -0.320 0.000 2.638 326 V HA 0.964 5.071 4.120 -0.021 0.000 0.306 326 V C -0.900 174.938 176.094 -0.426 0.000 1.052 326 V CA -0.318 61.895 62.300 -0.145 0.000 0.885 326 V CB 1.532 33.507 31.823 0.254 0.000 0.999 326 V HN 0.982 nan 8.190 nan 0.000 0.424 327 A N 4.706 127.312 122.820 -0.358 0.000 2.520 327 A HA 1.036 5.343 4.320 -0.021 0.000 0.298 327 A C -1.284 175.998 177.584 -0.504 0.000 1.051 327 A CA -0.504 51.156 52.037 -0.628 0.000 0.690 327 A CB 1.776 20.248 19.000 -0.879 0.000 1.281 327 A HN 1.392 nan 8.150 nan 0.000 0.402 328 F N -0.654 118.831 119.950 -0.774 0.000 2.668 328 F HA 0.842 5.356 4.527 -0.021 0.000 0.309 328 F C -1.370 174.049 175.800 -0.634 0.000 1.117 328 F CA -1.279 56.344 58.000 -0.628 0.000 0.951 328 F CB 1.332 40.030 39.000 -0.502 0.000 1.323 328 F HN 0.313 nan 8.300 nan 0.000 0.451 329 I N 2.430 122.799 120.570 -0.335 0.000 2.466 329 I HA 0.318 4.476 4.170 -0.021 0.000 0.279 329 I C -2.175 173.824 176.117 -0.198 0.000 1.033 329 I CA -1.849 59.214 61.300 -0.395 0.000 1.123 329 I CB 1.971 39.578 38.000 -0.656 0.000 1.237 329 I HN 0.383 nan 8.210 nan 0.000 0.460 330 P HA -0.207 nan 4.420 nan 0.000 0.216 330 P C 1.284 178.524 177.300 -0.101 0.000 1.150 330 P CA 1.264 64.322 63.100 -0.069 0.000 0.837 330 P CB 0.173 31.844 31.700 -0.048 0.000 0.786 331 E N -0.312 119.829 120.200 -0.098 0.000 2.338 331 E HA -0.135 4.203 4.350 -0.021 0.000 0.197 331 E C 1.191 177.741 176.600 -0.083 0.000 1.007 331 E CA 0.898 57.258 56.400 -0.066 0.000 0.849 331 E CB -0.433 29.261 29.700 -0.010 0.000 0.774 331 E HN 0.081 nan 8.360 nan 0.000 0.506 332 K N 0.679 120.996 120.400 -0.138 0.000 2.358 332 K HA 0.088 4.395 4.320 -0.021 0.000 0.200 332 K C -0.282 176.220 176.600 -0.163 0.000 1.030 332 K CA 0.288 56.489 56.287 -0.143 0.000 1.097 332 K CB 0.462 32.852 32.500 -0.183 0.000 0.862 332 K HN 0.215 nan 8.250 nan 0.000 0.534 333 E N 0.744 120.851 120.200 -0.155 0.000 2.440 333 E HA -0.232 4.105 4.350 -0.021 0.000 0.246 333 E C -0.639 175.866 176.600 -0.160 0.000 1.165 333 E CA 0.242 56.546 56.400 -0.159 0.000 0.726 333 E CB -1.478 28.125 29.700 -0.162 0.000 1.271 333 E HN 0.043 nan 8.360 nan 0.000 0.397 334 L N -0.300 120.830 121.223 -0.155 0.000 2.381 334 L HA 0.826 5.153 4.340 -0.021 0.000 0.268 334 L C 0.173 176.970 176.870 -0.121 0.000 0.997 334 L CA 0.233 55.001 54.840 -0.120 0.000 0.818 334 L CB 2.097 44.068 42.059 -0.146 0.000 1.310 334 L HN 0.080 nan 8.230 nan 0.000 0.416 335 G N 3.907 112.665 108.800 -0.070 0.000 2.623 335 G HA2 0.598 4.546 3.960 -0.021 0.000 0.290 335 G HA3 0.598 4.546 3.960 -0.021 0.000 0.290 335 G C -2.238 172.654 174.900 -0.014 0.000 1.437 335 G CA -0.445 44.613 45.100 -0.070 0.000 0.798 335 G HN 0.779 nan 8.290 nan 0.000 0.488 336 I N -0.216 120.351 120.570 -0.004 0.000 2.752 336 I HA 0.653 4.811 4.170 -0.021 0.000 0.295 336 I C -1.322 174.857 176.117 0.104 0.000 1.219 336 I CA -1.004 60.340 61.300 0.073 0.000 1.030 336 I CB 2.317 40.378 38.000 0.103 0.000 1.259 336 I HN 0.385 nan 8.210 nan 0.000 0.423 337 V N 7.206 127.216 119.914 0.160 0.000 2.588 337 V HA 0.525 4.633 4.120 -0.021 0.000 0.304 337 V C -0.460 175.762 176.094 0.213 0.000 1.042 337 V CA -0.454 61.959 62.300 0.188 0.000 0.877 337 V CB 1.784 33.728 31.823 0.202 0.000 0.996 337 V HN 0.642 nan 8.190 nan 0.000 0.425 338 M N 6.085 125.825 119.600 0.234 0.000 2.134 338 M HA 0.593 5.061 4.480 -0.021 0.000 0.310 338 M C -1.267 175.130 176.300 0.162 0.000 0.966 338 M CA -0.125 55.311 55.300 0.226 0.000 0.922 338 M CB 1.762 34.543 32.600 0.302 0.000 1.537 338 M HN 0.393 nan 8.290 nan 0.000 0.424 339 L N 2.970 124.184 121.223 -0.015 0.000 2.333 339 L HA 0.969 5.297 4.340 -0.021 0.000 0.280 339 L C -0.347 176.350 176.870 -0.287 0.000 1.004 339 L CA -0.710 53.971 54.840 -0.265 0.000 0.820 339 L CB 1.704 43.269 42.059 -0.823 0.000 1.247 339 L HN 0.788 nan 8.230 nan 0.000 0.416 340 A N 2.025 124.940 122.820 0.158 0.000 2.435 340 A HA 0.575 4.883 4.320 -0.021 0.000 0.304 340 A C -0.350 177.595 177.584 0.601 0.000 1.064 340 A CA -0.759 51.513 52.037 0.391 0.000 0.727 340 A CB 1.273 20.505 19.000 0.386 0.000 1.284 340 A HN 0.753 nan 8.150 nan 0.000 0.415 341 N N 1.221 120.218 118.700 0.495 0.000 2.575 341 N HA 0.163 4.890 4.740 -0.021 0.000 0.275 341 N C -0.445 175.080 175.510 0.025 0.000 1.202 341 N CA -0.064 52.985 53.050 -0.001 0.000 0.945 341 N CB 0.225 38.663 38.487 -0.082 0.000 1.247 341 N HN 0.597 nan 8.380 nan 0.000 0.510 342 K N 0.135 120.638 120.400 0.172 0.000 2.523 342 K HA 0.228 4.536 4.320 -0.021 0.000 0.257 342 K C -1.574 175.217 176.600 0.319 0.000 0.932 342 K CA -0.704 55.702 56.287 0.199 0.000 0.812 342 K CB 1.305 33.914 32.500 0.183 0.000 1.326 342 K HN -0.026 nan 8.250 nan 0.000 0.433 343 N N 3.905 122.749 118.700 0.240 0.000 2.555 343 N HA 0.111 4.838 4.740 -0.021 0.000 0.244 343 N C -1.399 174.224 175.510 0.188 0.000 1.114 343 N CA -0.142 53.029 53.050 0.201 0.000 0.963 343 N CB -0.192 38.384 38.487 0.147 0.000 1.276 343 N HN 0.456 nan 8.380 nan 0.000 0.510 344 Y N 1.131 121.480 120.300 0.081 0.000 2.534 344 Y HA 0.787 5.324 4.550 -0.022 0.000 0.329 344 Y C -2.466 173.457 175.900 0.039 0.000 1.154 344 Y CA -3.100 55.031 58.100 0.051 0.000 1.192 344 Y CB -0.073 38.413 38.460 0.043 0.000 1.275 344 Y HN 0.239 nan 8.280 nan 0.000 0.491 345 P HA 0.057 nan 4.420 nan 0.000 0.265 345 P C -0.023 177.167 177.300 -0.183 0.000 1.193 345 P CA 0.140 63.204 63.100 -0.059 0.000 0.765 345 P CB 0.742 32.455 31.700 0.021 0.000 0.823 346 N N 4.202 122.799 118.700 -0.172 0.000 2.094 346 N HA -0.148 4.580 4.740 -0.021 0.000 0.191 346 N C -0.882 174.532 175.510 -0.161 0.000 1.023 346 N CA 1.901 54.835 53.050 -0.193 0.000 0.857 346 N CB -1.917 36.494 38.487 -0.127 0.000 1.013 346 N HN 0.455 nan 8.380 nan 0.000 0.426 347 P HA -0.049 nan 4.420 nan 0.000 0.218 347 P C 1.047 178.321 177.300 -0.044 0.000 1.148 347 P CA 1.438 64.498 63.100 -0.068 0.000 0.822 347 P CB -0.072 31.602 31.700 -0.044 0.000 0.784 348 A N 0.010 122.830 122.820 -0.000 0.000 1.930 348 A HA -0.198 4.110 4.320 -0.021 0.000 0.217 348 A C 2.196 179.843 177.584 0.105 0.000 1.175 348 A CA 1.297 53.386 52.037 0.086 0.000 0.627 348 A CB -0.899 18.224 19.000 0.204 0.000 0.815 348 A HN 0.116 nan 8.150 nan 0.000 0.443 349 R N -0.649 119.848 120.500 -0.005 0.000 2.073 349 R HA -0.065 4.263 4.340 -0.021 0.000 0.234 349 R C 1.975 178.167 176.300 -0.180 0.000 1.134 349 R CA 1.477 57.531 56.100 -0.077 0.000 0.952 349 R CB -0.723 29.378 30.300 -0.331 0.000 0.850 349 R HN 0.352 nan 8.270 nan 0.000 0.433 350 V N 1.883 121.630 119.914 -0.278 0.000 2.358 350 V HA -0.213 3.894 4.120 -0.021 0.000 0.246 350 V C 1.650 177.809 176.094 0.108 0.000 1.047 350 V CA 1.866 64.093 62.300 -0.121 0.000 1.035 350 V CB -0.473 31.305 31.823 -0.075 0.000 0.658 350 V HN 0.237 nan 8.190 nan 0.000 0.452 351 D N 0.605 121.038 120.400 0.056 0.000 2.104 351 D HA -0.167 4.460 4.640 -0.021 0.000 0.194 351 D C 2.222 178.644 176.300 0.205 0.000 0.994 351 D CA 1.847 55.908 54.000 0.103 0.000 0.830 351 D CB -0.329 40.500 40.800 0.048 0.000 0.959 351 D HN 0.448 nan 8.370 nan 0.000 0.452 352 A N 0.957 123.879 122.820 0.169 0.000 1.873 352 A HA 0.010 4.318 4.320 -0.021 0.000 0.215 352 A C 2.327 180.057 177.584 0.243 0.000 1.186 352 A CA 2.218 54.358 52.037 0.170 0.000 0.616 352 A CB -0.786 18.285 19.000 0.118 0.000 0.823 352 A HN 0.231 nan 8.150 nan 0.000 0.442 353 A N -1.524 121.497 122.820 0.335 0.000 1.883 353 A HA -0.215 4.093 4.320 -0.021 0.000 0.217 353 A C 2.025 179.933 177.584 0.540 0.000 1.186 353 A CA 1.641 53.956 52.037 0.465 0.000 0.624 353 A CB -0.980 18.462 19.000 0.737 0.000 0.822 353 A HN 0.837 nan 8.150 nan 0.000 0.444 354 W N 0.294 121.835 121.300 0.401 0.000 2.358 354 W HA -0.201 4.447 4.660 -0.021 0.000 0.303 354 W C 2.471 179.125 176.519 0.224 0.000 1.208 354 W CA 2.015 59.550 57.345 0.317 0.000 1.274 354 W CB -0.234 29.261 29.460 0.058 0.000 1.138 354 W HN 0.513 nan 8.180 nan 0.000 0.515 355 Q N 0.181 120.233 119.800 0.421 0.000 2.061 355 Q HA -0.258 4.069 4.340 -0.021 0.000 0.204 355 Q C 2.067 178.091 176.000 0.039 0.000 0.984 355 Q CA 2.792 58.734 55.803 0.231 0.000 0.846 355 Q CB -0.476 28.394 28.738 0.220 0.000 0.902 355 Q HN 0.427 nan 8.270 nan 0.000 0.421 356 I N -0.009 120.604 120.570 0.072 0.000 2.233 356 I HA -0.267 3.891 4.170 -0.021 0.000 0.243 356 I C 2.106 178.212 176.117 -0.018 0.000 1.093 356 I CA 0.807 62.118 61.300 0.018 0.000 1.380 356 I CB -0.146 37.877 38.000 0.037 0.000 1.067 356 I HN 0.261 nan 8.210 nan 0.000 0.413 357 L N 0.322 121.546 121.223 0.002 0.000 2.093 357 L HA -0.186 4.142 4.340 -0.021 0.000 0.208 357 L C 2.310 179.105 176.870 -0.125 0.000 1.085 357 L CA 1.314 56.130 54.840 -0.039 0.000 0.755 357 L CB -0.817 41.239 42.059 -0.004 0.000 0.904 357 L HN 0.336 nan 8.230 nan 0.000 0.435 358 N N 0.754 119.252 118.700 -0.336 0.000 2.104 358 N HA -0.182 4.546 4.740 -0.021 0.000 0.190 358 N C 1.788 177.185 175.510 -0.189 0.000 1.024 358 N CA 1.601 54.388 53.050 -0.438 0.000 0.853 358 N CB -0.022 37.710 38.487 -1.258 0.000 1.008 358 N HN 0.270 nan 8.380 nan 0.000 0.424 359 A N 0.048 122.778 122.820 -0.149 0.000 1.972 359 A HA -0.009 4.299 4.320 -0.021 0.000 0.219 359 A C 2.101 179.673 177.584 -0.019 0.000 1.169 359 A CA 0.968 52.967 52.037 -0.063 0.000 0.635 359 A CB -0.506 18.465 19.000 -0.049 0.000 0.810 359 A HN 0.386 nan 8.150 nan 0.000 0.446 360 L N -0.714 120.508 121.223 -0.002 0.000 2.529 360 L HA 0.050 4.378 4.340 -0.021 0.000 0.223 360 L C 1.634 178.584 176.870 0.134 0.000 1.113 360 L CA -0.083 54.803 54.840 0.076 0.000 0.861 360 L CB -0.148 41.974 42.059 0.105 0.000 1.012 360 L HN 0.549 nan 8.230 nan 0.000 0.461 361 Q N 0.000 119.843 119.800 0.072 0.000 2.315 361 Q HA 0.000 4.328 4.340 -0.021 0.000 0.214 361 Q CA 0.000 55.853 55.803 0.084 0.000 1.022 361 Q CB 0.000 28.807 28.738 0.115 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481