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 1i5q_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 PGTQRLYAAS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI IXGXDNKIAL 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 0.000 177.472 177.584 -0.187 0.000 1.274 4 A CA 0.000 51.942 52.037 -0.158 0.000 0.836 4 A CB 0.000 18.915 19.000 -0.142 0.000 0.831 5 P HA 0.136 nan 4.420 nan 0.000 0.265 5 P C 0.829 178.038 177.300 -0.151 0.000 1.187 5 P CA 0.084 63.055 63.100 -0.215 0.000 0.766 5 P CB 0.561 32.085 31.700 -0.293 0.000 0.820 6 Q N 1.979 121.730 119.800 -0.083 0.000 2.181 6 Q HA -0.301 4.025 4.340 -0.023 0.000 0.205 6 Q C 1.921 177.884 176.000 -0.061 0.000 0.980 6 Q CA 1.603 57.379 55.803 -0.045 0.000 0.862 6 Q CB -0.030 28.691 28.738 -0.028 0.000 0.905 6 Q HN 0.538 nan 8.270 nan 0.000 0.429 7 Q N 0.231 119.968 119.800 -0.105 0.000 2.020 7 Q HA -0.201 4.125 4.340 -0.023 0.000 0.202 7 Q C 2.058 177.967 176.000 -0.151 0.000 0.982 7 Q CA 1.815 57.545 55.803 -0.121 0.000 0.838 7 Q CB -0.207 28.437 28.738 -0.157 0.000 0.899 7 Q HN 0.541 nan 8.270 nan 0.000 0.423 8 I N 1.066 121.493 120.570 -0.238 0.000 2.163 8 I HA -0.300 3.856 4.170 -0.023 0.000 0.243 8 I C 2.372 178.428 176.117 -0.101 0.000 1.085 8 I CA 1.526 62.685 61.300 -0.234 0.000 1.347 8 I CB -0.554 37.228 38.000 -0.363 0.000 1.044 8 I HN 0.404 nan 8.210 nan 0.000 0.408 9 N N 1.100 119.807 118.700 0.010 0.000 2.061 9 N HA -0.244 4.482 4.740 -0.023 0.000 0.193 9 N C 1.475 177.061 175.510 0.125 0.000 1.030 9 N CA 2.041 55.197 53.050 0.177 0.000 0.856 9 N CB -0.015 38.599 38.487 0.213 0.000 1.023 9 N HN 0.191 nan 8.380 nan 0.000 0.424 10 D N -0.144 120.287 120.400 0.050 0.000 2.097 10 D HA -0.131 4.495 4.640 -0.023 0.000 0.195 10 D C 1.870 178.179 176.300 0.015 0.000 0.989 10 D CA 0.713 54.741 54.000 0.046 0.000 0.827 10 D CB -0.392 40.413 40.800 0.010 0.000 0.966 10 D HN 0.374 nan 8.370 nan 0.000 0.456 11 I N 0.356 120.900 120.570 -0.044 0.000 2.252 11 I HA -0.206 3.950 4.170 -0.023 0.000 0.245 11 I C 2.082 178.145 176.117 -0.091 0.000 1.102 11 I CA 0.901 62.167 61.300 -0.057 0.000 1.385 11 I CB -0.200 37.755 38.000 -0.076 0.000 1.064 11 I HN -0.178 nan 8.210 nan 0.000 0.414 12 V N 1.154 120.949 119.914 -0.199 0.000 2.231 12 V HA -0.366 3.740 4.120 -0.023 0.000 0.248 12 V C 2.610 178.557 176.094 -0.244 0.000 1.054 12 V CA 2.427 64.515 62.300 -0.354 0.000 1.015 12 V CB -1.183 30.081 31.823 -0.932 0.000 0.638 12 V HN 0.497 nan 8.190 nan 0.000 0.444 13 H N 0.771 119.802 119.070 -0.065 0.000 2.353 13 H HA -0.143 4.399 4.556 -0.024 0.000 0.300 13 H C 2.513 177.868 175.328 0.044 0.000 1.090 13 H CA 2.073 58.180 56.048 0.099 0.000 1.327 13 H CB -0.177 29.665 29.762 0.133 0.000 1.383 13 H HN 0.531 nan 8.280 nan 0.000 0.508 14 R N 0.475 121.049 120.500 0.123 0.000 2.189 14 R HA -0.042 4.284 4.340 -0.023 0.000 0.223 14 R C 1.716 178.026 176.300 0.017 0.000 1.092 14 R CA 1.638 57.777 56.100 0.065 0.000 0.989 14 R CB -0.404 29.923 30.300 0.045 0.000 0.876 14 R HN 0.035 nan 8.270 nan 0.000 0.457 15 T N 1.196 115.741 114.554 -0.014 0.000 2.901 15 T HA 0.137 4.473 4.350 -0.023 0.000 0.252 15 T C 1.819 176.463 174.700 -0.094 0.000 1.035 15 T CA 0.632 62.712 62.100 -0.034 0.000 1.142 15 T CB 0.071 68.924 68.868 -0.026 0.000 0.869 15 T HN 0.034 nan 8.240 nan 0.000 0.442 16 I N 1.912 122.377 120.570 -0.175 0.000 2.353 16 I HA -0.080 4.076 4.170 -0.023 0.000 0.248 16 I C 2.597 178.463 176.117 -0.419 0.000 1.119 16 I CA 1.309 62.380 61.300 -0.380 0.000 1.417 16 I CB -1.835 35.720 38.000 -0.741 0.000 1.078 16 I HN 0.235 nan 8.210 nan 0.000 0.421 17 T N 2.162 116.574 114.554 -0.237 0.000 2.684 17 T HA -0.094 4.242 4.350 -0.023 0.000 0.267 17 T C -0.288 174.336 174.700 -0.126 0.000 1.036 17 T CA 1.767 63.778 62.100 -0.149 0.000 1.148 17 T CB -1.145 67.765 68.868 0.070 0.000 0.863 17 T HN 0.227 nan 8.240 nan 0.000 0.436 18 P HA 0.021 nan 4.420 nan 0.000 0.219 18 P C 1.575 178.815 177.300 -0.100 0.000 1.150 18 P CA 0.441 63.502 63.100 -0.065 0.000 0.814 18 P CB -0.117 31.562 31.700 -0.034 0.000 0.787 19 L N -0.557 120.579 121.223 -0.144 0.000 2.017 19 L HA -0.134 4.192 4.340 -0.023 0.000 0.208 19 L C 2.157 178.882 176.870 -0.241 0.000 1.073 19 L CA 1.821 56.557 54.840 -0.174 0.000 0.745 19 L CB -1.242 40.700 42.059 -0.195 0.000 0.894 19 L HN -0.142 nan 8.230 nan 0.000 0.432 20 I N -0.377 120.019 120.570 -0.290 0.000 2.208 20 I HA -0.320 3.836 4.170 -0.023 0.000 0.245 20 I C 2.408 178.429 176.117 -0.161 0.000 1.097 20 I CA 1.720 62.859 61.300 -0.269 0.000 1.363 20 I CB -0.301 37.518 38.000 -0.303 0.000 1.051 20 I HN 0.399 nan 8.210 nan 0.000 0.413 21 E N 0.084 120.213 120.200 -0.118 0.000 2.072 21 E HA -0.259 4.077 4.350 -0.023 0.000 0.191 21 E C 2.221 178.784 176.600 -0.061 0.000 0.985 21 E CA 1.013 57.373 56.400 -0.066 0.000 0.801 21 E CB -0.093 29.583 29.700 -0.040 0.000 0.750 21 E HN 0.493 nan 8.360 nan 0.000 0.452 22 Q N 0.129 119.888 119.800 -0.069 0.000 2.119 22 Q HA -0.098 4.228 4.340 -0.023 0.000 0.201 22 Q C 1.792 177.763 176.000 -0.049 0.000 0.972 22 Q CA 0.965 56.739 55.803 -0.048 0.000 0.847 22 Q CB 0.330 29.045 28.738 -0.037 0.000 0.903 22 Q HN 0.130 nan 8.270 nan 0.000 0.433 23 Q N -0.055 119.690 119.800 -0.093 0.000 2.319 23 Q HA 0.085 4.411 4.340 -0.023 0.000 0.202 23 Q C -0.380 175.576 176.000 -0.074 0.000 0.896 23 Q CA 0.187 55.939 55.803 -0.085 0.000 0.942 23 Q CB 0.684 29.299 28.738 -0.205 0.000 1.083 23 Q HN 0.249 nan 8.270 nan 0.000 0.510 24 K N 0.813 121.167 120.400 -0.076 0.000 3.096 24 K HA -0.172 4.134 4.320 -0.023 0.000 0.266 24 K C -0.527 176.040 176.600 -0.055 0.000 1.043 24 K CA 0.214 56.469 56.287 -0.053 0.000 0.758 24 K CB -1.861 30.621 32.500 -0.029 0.000 1.260 24 K HN 0.261 nan 8.250 nan 0.000 0.481 25 I N 0.904 121.417 120.570 -0.094 0.000 2.452 25 I HA 0.015 4.171 4.170 -0.023 0.000 0.287 25 I C -0.928 175.191 176.117 0.003 0.000 1.079 25 I CA -2.019 59.241 61.300 -0.066 0.000 1.387 25 I CB 0.813 38.702 38.000 -0.184 0.000 1.404 25 I HN 0.015 nan 8.210 nan 0.000 0.522 26 P HA 0.011 nan 4.420 nan 0.000 0.216 26 P C 0.366 177.780 177.300 0.191 0.000 1.153 26 P CA 0.497 63.627 63.100 0.050 0.000 0.844 26 P CB 0.317 31.953 31.700 -0.107 0.000 0.787 27 G N -1.194 107.755 108.800 0.248 0.000 2.706 27 G HA2 0.686 4.632 3.960 -0.023 0.000 0.297 27 G HA3 0.686 4.632 3.960 -0.023 0.000 0.297 27 G C -1.865 173.296 174.900 0.435 0.000 1.403 27 G CA -0.366 44.944 45.100 0.351 0.000 0.954 27 G HN 0.055 nan 8.290 nan 0.000 0.500 28 M N 1.163 121.051 119.600 0.481 0.000 2.520 28 M HA 0.751 5.217 4.480 -0.023 0.000 0.280 28 M C -1.547 175.084 176.300 0.551 0.000 1.232 28 M CA -0.560 54.992 55.300 0.419 0.000 0.892 28 M CB 2.354 35.072 32.600 0.197 0.000 1.728 28 M HN 1.108 nan 8.290 nan 0.000 0.475 29 A N 2.763 125.777 122.820 0.323 0.000 2.422 29 A HA 0.874 5.180 4.320 -0.023 0.000 0.302 29 A C -1.862 175.927 177.584 0.341 0.000 1.041 29 A CA -0.616 51.636 52.037 0.358 0.000 0.708 29 A CB 1.871 21.012 19.000 0.235 0.000 1.257 29 A HN 0.648 nan 8.150 nan 0.000 0.414 30 V N 0.585 120.800 119.914 0.502 0.000 2.841 30 V HA 0.844 4.950 4.120 -0.023 0.000 0.310 30 V C 0.021 176.409 176.094 0.491 0.000 1.090 30 V CA -0.166 62.410 62.300 0.460 0.000 0.930 30 V CB 1.966 34.106 31.823 0.528 0.000 1.014 30 V HN 1.559 nan 8.190 nan 0.000 0.425 31 A N 3.392 126.435 122.820 0.373 0.000 2.371 31 A HA 0.911 5.217 4.320 -0.023 0.000 0.311 31 A C -1.283 176.436 177.584 0.225 0.000 1.068 31 A CA -0.571 51.639 52.037 0.289 0.000 0.744 31 A CB 1.924 21.084 19.000 0.266 0.000 1.239 31 A HN 0.676 nan 8.150 nan 0.000 0.435 32 V N 3.707 123.755 119.914 0.222 0.000 2.495 32 V HA 0.381 4.487 4.120 -0.023 0.000 0.298 32 V C -0.714 175.474 176.094 0.155 0.000 1.031 32 V CA -0.562 61.858 62.300 0.200 0.000 0.871 32 V CB 1.612 33.585 31.823 0.249 0.000 0.988 32 V HN 0.719 nan 8.190 nan 0.000 0.432 33 I N 5.195 125.822 120.570 0.095 0.000 2.312 33 I HA 0.343 4.499 4.170 -0.023 0.000 0.290 33 I C -0.724 175.483 176.117 0.150 0.000 1.008 33 I CA -0.553 60.773 61.300 0.044 0.000 1.226 33 I CB 0.712 38.682 38.000 -0.051 0.000 1.371 33 I HN 0.641 nan 8.210 nan 0.000 0.468 34 Y N 5.965 126.314 120.300 0.082 0.000 2.326 34 Y HA 0.299 4.835 4.550 -0.023 0.000 0.331 34 Y C 0.591 176.530 175.900 0.065 0.000 0.962 34 Y CA -0.690 57.467 58.100 0.094 0.000 1.167 34 Y CB 1.079 39.647 38.460 0.181 0.000 1.148 34 Y HN 0.684 nan 8.280 nan 0.000 0.463 35 Q N 4.508 124.031 119.800 -0.462 0.000 2.457 35 Q HA -0.263 4.063 4.340 -0.023 0.000 0.283 35 Q C 1.086 176.978 176.000 -0.179 0.000 1.234 35 Q CA 1.169 56.746 55.803 -0.376 0.000 0.877 35 Q CB -1.567 26.891 28.738 -0.466 0.000 1.250 35 Q HN 1.370 nan 8.270 nan 0.000 0.481 36 G N -0.024 108.691 108.800 -0.142 0.000 2.184 36 G HA2 -0.383 3.563 3.960 -0.023 0.000 0.264 36 G HA3 -0.383 3.563 3.960 -0.023 0.000 0.264 36 G C 0.017 174.848 174.900 -0.115 0.000 0.975 36 G CA 0.763 45.789 45.100 -0.123 0.000 0.642 36 G HN 0.395 nan 8.290 nan 0.000 0.536 37 K N 1.330 121.669 120.400 -0.101 0.000 2.221 37 K HA 0.622 4.928 4.320 -0.023 0.000 0.258 37 K C -2.632 173.728 176.600 -0.399 0.000 0.944 37 K CA -2.281 53.875 56.287 -0.219 0.000 0.823 37 K CB 2.639 35.023 32.500 -0.193 0.000 1.113 37 K HN 0.059 nan 8.250 nan 0.000 0.431 38 P HA 0.200 nan 4.420 nan 0.000 0.288 38 P C -1.581 175.033 177.300 -1.144 0.000 1.267 38 P CA -0.368 62.330 63.100 -0.671 0.000 0.815 38 P CB 0.650 32.036 31.700 -0.523 0.000 0.989 39 Y N 1.331 121.316 120.300 -0.525 0.000 2.361 39 Y HA 0.425 4.961 4.550 -0.024 0.000 0.337 39 Y C -0.011 175.484 175.900 -0.676 0.000 0.965 39 Y CA -0.446 57.352 58.100 -0.504 0.000 1.091 39 Y CB 1.710 40.083 38.460 -0.144 0.000 1.182 39 Y HN 0.296 nan 8.280 nan 0.000 0.450 40 Y N 2.502 122.613 120.300 -0.315 0.000 2.457 40 Y HA 0.731 5.267 4.550 -0.023 0.000 0.333 40 Y C -0.895 174.495 175.900 -0.851 0.000 1.119 40 Y CA -1.249 56.650 58.100 -0.334 0.000 1.143 40 Y CB 1.555 39.916 38.460 -0.165 0.000 1.230 40 Y HN 0.383 nan 8.280 nan 0.000 0.469 41 F N -0.091 119.918 119.950 0.098 0.000 2.591 41 F HA 0.642 5.154 4.527 -0.024 0.000 0.309 41 F C -0.440 175.163 175.800 -0.329 0.000 1.098 41 F CA -0.925 56.919 58.000 -0.259 0.000 0.937 41 F CB 2.538 41.273 39.000 -0.441 0.000 1.250 41 F HN 0.411 nan 8.300 nan 0.000 0.447 42 T N -1.676 112.618 114.554 -0.433 0.000 2.916 42 T HA 0.650 4.986 4.350 -0.023 0.000 0.305 42 T C -1.631 172.885 174.700 -0.306 0.000 1.119 42 T CA -0.805 61.212 62.100 -0.139 0.000 1.008 42 T CB 1.887 70.771 68.868 0.026 0.000 1.129 42 T HN 0.616 nan 8.240 nan 0.000 0.480 43 W N 0.269 121.657 121.300 0.147 0.000 3.107 43 W HA 0.512 5.157 4.660 -0.024 0.000 0.331 43 W C 0.861 177.419 176.519 0.065 0.000 1.204 43 W CA -0.245 57.162 57.345 0.104 0.000 1.184 43 W CB 1.738 31.265 29.460 0.112 0.000 1.421 43 W HN 1.390 nan 8.180 nan 0.000 0.544 44 G N 1.322 110.253 108.800 0.217 0.000 2.575 44 G HA2 -0.312 3.634 3.960 -0.023 0.000 0.267 44 G HA3 -0.312 3.634 3.960 -0.023 0.000 0.267 44 G C -1.592 173.172 174.900 -0.226 0.000 1.264 44 G CA 0.031 45.171 45.100 0.067 0.000 0.935 44 G HN 0.484 nan 8.290 nan 0.000 0.568 45 Y N 0.040 120.432 120.300 0.153 0.000 2.429 45 Y HA 0.636 5.173 4.550 -0.021 0.000 0.342 45 Y C 1.325 177.329 175.900 0.172 0.000 1.004 45 Y CA 0.069 58.250 58.100 0.135 0.000 1.075 45 Y CB 1.902 40.408 38.460 0.076 0.000 1.214 45 Y HN 0.807 nan 8.280 nan 0.000 0.455 46 A N 0.792 123.774 122.820 0.270 0.000 1.975 46 A HA 0.015 4.321 4.320 -0.023 0.000 0.215 46 A C 0.151 177.947 177.584 0.353 0.000 1.170 46 A CA 1.284 53.446 52.037 0.209 0.000 0.656 46 A CB 0.093 19.151 19.000 0.096 0.000 0.821 46 A HN 0.643 nan 8.150 nan 0.000 0.449 47 D N -1.056 119.584 120.400 0.400 0.000 2.479 47 D HA 0.390 5.016 4.640 -0.023 0.000 0.246 47 D C 0.583 177.066 176.300 0.305 0.000 1.336 47 D CA -0.427 53.840 54.000 0.445 0.000 0.967 47 D CB 0.712 41.753 40.800 0.402 0.000 1.275 47 D HN 0.133 nan 8.370 nan 0.000 0.577 48 I N 2.171 122.858 120.570 0.195 0.000 2.179 48 I HA -0.218 3.938 4.170 -0.023 0.000 0.242 48 I C 2.491 178.543 176.117 -0.107 0.000 1.088 48 I CA 1.279 62.511 61.300 -0.114 0.000 1.357 48 I CB -0.098 37.720 38.000 -0.303 0.000 1.051 48 I HN 0.437 nan 8.210 nan 0.000 0.409 49 A N 0.858 123.657 122.820 -0.034 0.000 1.908 49 A HA -0.208 4.098 4.320 -0.023 0.000 0.218 49 A C 2.165 179.738 177.584 -0.018 0.000 1.181 49 A CA 1.672 53.677 52.037 -0.054 0.000 0.627 49 A CB -0.421 18.535 19.000 -0.073 0.000 0.818 49 A HN 0.386 nan 8.150 nan 0.000 0.445 50 K N -0.769 119.657 120.400 0.043 0.000 2.404 50 K HA 0.123 4.429 4.320 -0.023 0.000 0.194 50 K C -0.358 176.307 176.600 0.109 0.000 1.023 50 K CA 0.152 56.483 56.287 0.074 0.000 1.094 50 K CB 0.145 32.711 32.500 0.111 0.000 0.841 50 K HN 0.436 nan 8.250 nan 0.000 0.523 51 K N 1.496 121.961 120.400 0.107 0.000 3.035 51 K HA -0.176 4.130 4.320 -0.023 0.000 0.262 51 K C -0.719 176.121 176.600 0.399 0.000 1.024 51 K CA 0.557 56.982 56.287 0.230 0.000 0.748 51 K CB -0.984 31.599 32.500 0.139 0.000 1.247 51 K HN 0.183 nan 8.250 nan 0.000 0.482 52 Q N 0.483 120.495 119.800 0.353 0.000 2.294 52 Q HA 0.233 4.559 4.340 -0.023 0.000 0.257 52 Q C -2.069 174.045 176.000 0.190 0.000 0.955 52 Q CA -1.907 54.032 55.803 0.228 0.000 0.936 52 Q CB 1.003 29.852 28.738 0.184 0.000 1.188 52 Q HN 0.151 nan 8.270 nan 0.000 0.420 53 P HA 0.134 nan 4.420 nan 0.000 0.276 53 P C -0.238 177.043 177.300 -0.032 0.000 1.252 53 P CA -0.451 62.539 63.100 -0.183 0.000 0.802 53 P CB 0.992 32.575 31.700 -0.195 0.000 1.035 54 V N 1.661 121.573 119.914 -0.004 0.000 2.555 54 V HA 0.284 4.390 4.120 -0.023 0.000 0.286 54 V C 1.181 177.324 176.094 0.081 0.000 1.044 54 V CA 0.635 63.005 62.300 0.117 0.000 1.026 54 V CB 0.490 32.484 31.823 0.285 0.000 0.981 54 V HN 0.897 nan 8.190 nan 0.000 0.480 55 T N 1.407 116.011 114.554 0.084 0.000 2.831 55 T HA 0.347 4.683 4.350 -0.023 0.000 0.287 55 T C 0.436 175.159 174.700 0.039 0.000 1.070 55 T CA -0.707 61.411 62.100 0.030 0.000 1.010 55 T CB 1.669 70.531 68.868 -0.010 0.000 1.264 55 T HN 0.431 nan 8.240 nan 0.000 0.532 56 Q N -0.387 119.381 119.800 -0.054 0.000 2.500 56 Q HA -0.022 4.304 4.340 -0.023 0.000 0.213 56 Q C 1.297 177.217 176.000 -0.132 0.000 0.974 56 Q CA 1.052 56.767 55.803 -0.147 0.000 0.918 56 Q CB -0.104 28.445 28.738 -0.314 0.000 0.980 56 Q HN 0.564 nan 8.270 nan 0.000 0.505 57 Q N -0.841 118.906 119.800 -0.088 0.000 2.282 57 Q HA 0.095 4.421 4.340 -0.023 0.000 0.206 57 Q C -0.162 175.828 176.000 -0.016 0.000 0.878 57 Q CA 0.219 55.956 55.803 -0.111 0.000 0.944 57 Q CB 1.043 29.696 28.738 -0.141 0.000 1.100 57 Q HN 0.050 nan 8.270 nan 0.000 0.509 58 T N 1.265 115.846 114.554 0.046 0.000 2.888 58 T HA 0.228 4.564 4.350 -0.023 0.000 0.301 58 T C -0.047 174.702 174.700 0.081 0.000 1.001 58 T CA 0.012 62.131 62.100 0.031 0.000 1.147 58 T CB 0.309 69.172 68.868 -0.009 0.000 0.931 58 T HN 0.137 nan 8.240 nan 0.000 0.541 59 L N 3.854 125.089 121.223 0.019 0.000 2.292 59 L HA 0.536 4.862 4.340 -0.023 0.000 0.284 59 L C -0.509 176.371 176.870 0.017 0.000 1.065 59 L CA -0.540 54.338 54.840 0.063 0.000 0.806 59 L CB 0.514 42.552 42.059 -0.036 0.000 1.175 59 L HN 0.542 nan 8.230 nan 0.000 0.431 60 F N 0.488 120.486 119.950 0.081 0.000 2.561 60 F HA 0.368 4.881 4.527 -0.022 0.000 0.321 60 F C 0.342 175.952 175.800 -0.318 0.000 1.065 60 F CA -0.826 57.203 58.000 0.047 0.000 0.934 60 F CB 1.602 40.756 39.000 0.255 0.000 1.215 60 F HN 0.385 nan 8.300 nan 0.000 0.471 61 E N 2.607 122.339 120.200 -0.780 0.000 2.259 61 E HA 0.185 4.521 4.350 -0.023 0.000 0.281 61 E C 0.478 177.013 176.600 -0.110 0.000 1.037 61 E CA -0.087 56.009 56.400 -0.508 0.000 0.854 61 E CB 0.943 30.210 29.700 -0.722 0.000 1.051 61 E HN 0.611 nan 8.360 nan 0.000 0.409 62 L N 2.812 124.041 121.223 0.010 0.000 2.418 62 L HA 0.041 4.367 4.340 -0.023 0.000 0.218 62 L C 1.463 178.427 176.870 0.157 0.000 1.125 62 L CA 0.563 55.474 54.840 0.119 0.000 0.835 62 L CB -0.877 41.260 42.059 0.131 0.000 0.953 62 L HN 0.914 nan 8.230 nan 0.000 0.454 63 G N 0.476 109.367 108.800 0.151 0.000 2.611 63 G HA2 -0.397 3.549 3.960 -0.023 0.000 0.301 63 G HA3 -0.397 3.549 3.960 -0.023 0.000 0.301 63 G C 0.872 175.908 174.900 0.228 0.000 1.233 63 G CA 0.435 45.654 45.100 0.199 0.000 0.993 63 G HN 0.211 nan 8.290 nan 0.000 0.553 64 S N -0.184 115.646 115.700 0.217 0.000 2.500 64 S HA 0.030 4.486 4.470 -0.023 0.000 0.239 64 S C 2.367 177.089 174.600 0.202 0.000 0.989 64 S CA 1.331 59.673 58.200 0.238 0.000 0.951 64 S CB -0.113 63.260 63.200 0.289 0.000 0.759 64 S HN 0.719 nan 8.310 nan 0.000 0.523 65 V N 1.656 121.678 119.914 0.181 0.000 2.913 65 V HA -0.120 3.986 4.120 -0.023 0.000 0.260 65 V C 2.091 178.292 176.094 0.178 0.000 1.098 65 V CA 1.390 63.775 62.300 0.141 0.000 1.121 65 V CB -0.761 31.166 31.823 0.174 0.000 0.714 65 V HN 0.452 nan 8.190 nan 0.000 0.487 66 S N -0.141 115.699 115.700 0.234 0.000 2.419 66 S HA -0.227 4.229 4.470 -0.023 0.000 0.235 66 S C 1.893 176.654 174.600 0.270 0.000 1.019 66 S CA 1.229 59.613 58.200 0.306 0.000 0.982 66 S CB -0.272 63.043 63.200 0.191 0.000 0.789 66 S HN 0.640 nan 8.310 nan 0.000 0.490 67 K N 1.013 121.518 120.400 0.177 0.000 2.281 67 K HA -0.106 4.200 4.320 -0.023 0.000 0.203 67 K C 2.445 179.074 176.600 0.048 0.000 1.046 67 K CA 1.581 57.953 56.287 0.143 0.000 0.938 67 K CB -0.496 32.107 32.500 0.170 0.000 0.737 67 K HN 0.633 nan 8.250 nan 0.000 0.458 68 T N -1.144 113.337 114.554 -0.120 0.000 2.821 68 T HA -0.111 4.225 4.350 -0.023 0.000 0.267 68 T C 1.760 176.450 174.700 -0.016 0.000 1.046 68 T CA 0.865 62.710 62.100 -0.425 0.000 1.139 68 T CB -0.414 67.795 68.868 -1.098 0.000 0.871 68 T HN 0.051 nan 8.240 nan 0.000 0.454 69 F N 2.071 122.089 119.950 0.113 0.000 2.146 69 F HA 0.035 4.549 4.527 -0.023 0.000 0.298 69 F C 3.024 178.897 175.800 0.122 0.000 1.096 69 F CA 1.298 59.328 58.000 0.049 0.000 1.275 69 F CB -1.032 37.873 39.000 -0.158 0.000 1.008 69 F HN 0.131 nan 8.300 nan 0.000 0.480 70 T N -0.558 114.204 114.554 0.347 0.000 2.746 70 T HA -0.128 4.208 4.350 -0.023 0.000 0.267 70 T C 2.355 177.256 174.700 0.334 0.000 1.039 70 T CA 1.383 63.702 62.100 0.366 0.000 1.142 70 T CB -0.970 68.103 68.868 0.342 0.000 0.866 70 T HN 0.447 nan 8.240 nan 0.000 0.444 71 G N 0.921 109.876 108.800 0.258 0.000 2.418 71 G HA2 -0.158 3.788 3.960 -0.023 0.000 0.217 71 G HA3 -0.158 3.788 3.960 -0.023 0.000 0.217 71 G C 1.693 176.756 174.900 0.272 0.000 1.158 71 G CA 0.777 46.020 45.100 0.239 0.000 0.771 71 G HN 0.432 nan 8.290 nan 0.000 0.545 72 V N 0.630 120.717 119.914 0.288 0.000 2.358 72 V HA -0.097 4.009 4.120 -0.023 0.000 0.246 72 V C 2.665 178.889 176.094 0.217 0.000 1.047 72 V CA 1.511 63.992 62.300 0.302 0.000 1.035 72 V CB -0.358 31.754 31.823 0.482 0.000 0.658 72 V HN 0.345 nan 8.190 nan 0.000 0.452 73 L N 1.367 122.693 121.223 0.171 0.000 2.083 73 L HA -0.045 4.281 4.340 -0.023 0.000 0.209 73 L C 2.301 179.189 176.870 0.029 0.000 1.083 73 L CA 2.437 57.295 54.840 0.029 0.000 0.752 73 L CB -1.237 40.759 42.059 -0.106 0.000 0.899 73 L HN 0.269 nan 8.230 nan 0.000 0.433 74 G N -1.204 107.673 108.800 0.128 0.000 2.402 74 G HA2 -0.187 3.760 3.960 -0.023 0.000 0.216 74 G HA3 -0.187 3.760 3.960 -0.023 0.000 0.216 74 G C 1.527 176.528 174.900 0.169 0.000 1.162 74 G CA 0.523 45.701 45.100 0.129 0.000 0.777 74 G HN 0.585 nan 8.290 nan 0.000 0.539 75 G N 0.641 109.561 108.800 0.200 0.000 2.422 75 G HA2 -0.240 3.706 3.960 -0.023 0.000 0.218 75 G HA3 -0.240 3.706 3.960 -0.023 0.000 0.218 75 G C 1.444 176.403 174.900 0.098 0.000 1.146 75 G CA 1.383 46.578 45.100 0.158 0.000 0.769 75 G HN 0.513 nan 8.290 nan 0.000 0.547 76 D N 0.470 120.916 120.400 0.076 0.000 2.144 76 D HA 0.054 4.680 4.640 -0.023 0.000 0.199 76 D C 2.629 178.933 176.300 0.007 0.000 0.984 76 D CA 1.370 55.392 54.000 0.037 0.000 0.834 76 D CB -0.241 40.571 40.800 0.020 0.000 0.955 76 D HN 0.245 nan 8.370 nan 0.000 0.465 77 A N -0.028 122.783 122.820 -0.015 0.000 1.930 77 A HA -0.059 4.247 4.320 -0.023 0.000 0.217 77 A C 2.305 179.879 177.584 -0.015 0.000 1.175 77 A CA 0.894 52.903 52.037 -0.046 0.000 0.627 77 A CB -0.672 18.261 19.000 -0.112 0.000 0.815 77 A HN 0.373 nan 8.150 nan 0.000 0.443 78 I N -0.212 120.370 120.570 0.019 0.000 2.142 78 I HA -0.270 3.886 4.170 -0.023 0.000 0.240 78 I C 2.968 179.108 176.117 0.038 0.000 1.078 78 I CA 1.106 62.432 61.300 0.042 0.000 1.343 78 I CB -0.356 37.692 38.000 0.079 0.000 1.046 78 I HN 0.338 nan 8.210 nan 0.000 0.405 79 A N 0.728 123.572 122.820 0.039 0.000 1.978 79 A HA -0.202 4.104 4.320 -0.023 0.000 0.220 79 A C 2.301 179.896 177.584 0.019 0.000 1.170 79 A CA 1.516 53.571 52.037 0.031 0.000 0.636 79 A CB -0.594 18.426 19.000 0.032 0.000 0.810 79 A HN 0.360 nan 8.150 nan 0.000 0.448 80 R N -1.607 118.899 120.500 0.010 0.000 2.307 80 R HA 0.157 4.483 4.340 -0.023 0.000 0.199 80 R C 1.381 177.687 176.300 0.009 0.000 1.000 80 R CA 0.563 56.665 56.100 0.003 0.000 1.023 80 R CB -0.161 30.132 30.300 -0.011 0.000 0.908 80 R HN 0.710 nan 8.270 nan 0.000 0.473 81 G N 0.927 109.738 108.800 0.018 0.000 2.159 81 G HA2 -0.317 3.629 3.960 -0.023 0.000 0.256 81 G HA3 -0.317 3.629 3.960 -0.023 0.000 0.256 81 G C 0.566 175.486 174.900 0.034 0.000 0.977 81 G CA 0.513 45.630 45.100 0.028 0.000 0.652 81 G HN 0.448 nan 8.290 nan 0.000 0.531 82 E N -0.451 119.761 120.200 0.019 0.000 2.158 82 E HA 0.225 4.561 4.350 -0.023 0.000 0.191 82 E C 1.518 178.152 176.600 0.057 0.000 0.982 82 E CA 1.194 57.608 56.400 0.024 0.000 0.823 82 E CB 0.131 29.820 29.700 -0.018 0.000 0.766 82 E HN 0.918 nan 8.360 nan 0.000 0.468 83 I N -3.062 117.522 120.570 0.023 0.000 3.191 83 I HA 0.501 4.657 4.170 -0.023 0.000 0.313 83 I C -1.442 174.720 176.117 0.075 0.000 1.193 83 I CA -1.282 60.036 61.300 0.031 0.000 0.968 83 I CB 2.301 40.146 38.000 -0.259 0.000 1.262 83 I HN -0.365 nan 8.210 nan 0.000 0.456 84 K N 2.044 122.521 120.400 0.128 0.000 2.464 84 K HA 0.505 4.811 4.320 -0.023 0.000 0.253 84 K C 0.016 176.691 176.600 0.124 0.000 0.933 84 K CA -0.754 55.602 56.287 0.116 0.000 0.801 84 K CB 2.846 35.419 32.500 0.121 0.000 1.271 84 K HN 0.605 nan 8.250 nan 0.000 0.430 85 L N 0.964 122.245 121.223 0.096 0.000 2.275 85 L HA -0.157 4.169 4.340 -0.023 0.000 0.215 85 L C 1.848 178.752 176.870 0.056 0.000 1.119 85 L CA 1.296 56.176 54.840 0.068 0.000 0.790 85 L CB -0.284 41.768 42.059 -0.012 0.000 0.919 85 L HN 0.691 nan 8.230 nan 0.000 0.443 86 S N -2.792 112.952 115.700 0.073 0.000 2.562 86 S HA 0.019 4.475 4.470 -0.023 0.000 0.221 86 S C 0.563 175.229 174.600 0.110 0.000 0.975 86 S CA -0.331 57.910 58.200 0.068 0.000 0.918 86 S CB -0.319 62.919 63.200 0.063 0.000 0.772 86 S HN 0.218 nan 8.310 nan 0.000 0.531 87 D N 4.284 124.783 120.400 0.165 0.000 2.382 87 D HA 0.276 4.903 4.640 -0.023 0.000 0.245 87 D C -2.340 174.098 176.300 0.230 0.000 1.120 87 D CA -1.468 52.658 54.000 0.210 0.000 0.890 87 D CB 0.807 41.830 40.800 0.371 0.000 1.201 87 D HN 0.209 nan 8.370 nan 0.000 0.433 88 P HA 0.033 nan 4.420 nan 0.000 0.272 88 P C 0.589 178.049 177.300 0.266 0.000 1.223 88 P CA -0.241 62.989 63.100 0.217 0.000 0.784 88 P CB 0.750 32.548 31.700 0.164 0.000 0.923 89 T N 0.724 115.469 114.554 0.318 0.000 2.759 89 T HA -0.145 4.191 4.350 -0.023 0.000 0.269 89 T C 1.746 176.583 174.700 0.230 0.000 1.042 89 T CA 2.555 64.845 62.100 0.317 0.000 1.140 89 T CB -1.053 68.027 68.868 0.353 0.000 0.864 89 T HN 0.665 nan 8.240 nan 0.000 0.455 90 T N 0.389 115.037 114.554 0.158 0.000 2.977 90 T HA -0.046 4.290 4.350 -0.023 0.000 0.271 90 T C 1.758 176.466 174.700 0.014 0.000 1.105 90 T CA 1.131 63.271 62.100 0.067 0.000 1.116 90 T CB -0.274 68.624 68.868 0.050 0.000 0.878 90 T HN 0.404 nan 8.240 nan 0.000 0.509 91 K N 0.121 120.489 120.400 -0.053 0.000 2.147 91 K HA -0.095 4.211 4.320 -0.023 0.000 0.205 91 K C 1.104 177.434 176.600 -0.450 0.000 1.049 91 K CA 1.233 57.335 56.287 -0.308 0.000 0.936 91 K CB -0.180 32.013 32.500 -0.512 0.000 0.722 91 K HN 0.558 nan 8.250 nan 0.000 0.446 92 Y N -2.417 117.921 120.300 0.062 0.000 2.458 92 Y HA 0.129 4.665 4.550 -0.023 0.000 0.256 92 Y C -0.026 175.931 175.900 0.095 0.000 1.159 92 Y CA -0.508 57.613 58.100 0.036 0.000 1.261 92 Y CB 0.588 39.035 38.460 -0.021 0.000 1.119 92 Y HN 0.122 nan 8.280 nan 0.000 0.524 93 W N 1.882 123.173 121.300 -0.016 0.000 2.258 93 W HA 0.391 5.036 4.660 -0.024 0.000 0.287 93 W C -2.604 173.858 176.519 -0.095 0.000 1.024 93 W CA -3.599 53.702 57.345 -0.073 0.000 1.377 93 W CB 1.021 30.395 29.460 -0.145 0.000 1.351 93 W HN -0.112 nan 8.180 nan 0.000 0.334 94 P HA -0.228 nan 4.420 nan 0.000 0.216 94 P C 1.115 178.357 177.300 -0.096 0.000 1.150 94 P CA 2.140 65.242 63.100 0.003 0.000 0.843 94 P CB 0.509 32.222 31.700 0.023 0.000 0.787 95 E N -1.039 119.067 120.200 -0.157 0.000 2.401 95 E HA -0.094 4.242 4.350 -0.023 0.000 0.199 95 E C 0.648 176.974 176.600 -0.457 0.000 1.023 95 E CA 0.369 56.603 56.400 -0.276 0.000 0.859 95 E CB -0.835 28.710 29.700 -0.258 0.000 0.780 95 E HN 0.136 nan 8.360 nan 0.000 0.523 96 L N 1.818 122.682 121.223 -0.598 0.000 2.437 96 L HA 0.078 4.404 4.340 -0.023 0.000 0.243 96 L C 0.866 177.559 176.870 -0.295 0.000 1.346 96 L CA 0.446 54.898 54.840 -0.646 0.000 1.233 96 L CB -0.623 40.931 42.059 -0.842 0.000 1.436 96 L HN 0.066 nan 8.230 nan 0.000 0.416 97 T N -1.517 112.927 114.554 -0.185 0.000 3.129 97 T HA 0.288 4.624 4.350 -0.023 0.000 0.251 97 T C 0.925 175.637 174.700 0.021 0.000 1.117 97 T CA 0.197 62.262 62.100 -0.059 0.000 1.034 97 T CB -0.097 68.737 68.868 -0.056 0.000 0.968 97 T HN 0.484 nan 8.240 nan 0.000 0.526 98 A N 2.505 125.364 122.820 0.066 0.000 2.520 98 A HA 0.308 4.614 4.320 -0.023 0.000 0.245 98 A C 1.579 179.287 177.584 0.207 0.000 1.072 98 A CA -0.123 52.008 52.037 0.156 0.000 0.761 98 A CB 0.201 19.355 19.000 0.257 0.000 1.004 98 A HN 0.684 nan 8.150 nan 0.000 0.499 99 K N 2.031 122.490 120.400 0.099 0.000 2.280 99 K HA -0.218 4.088 4.320 -0.023 0.000 0.202 99 K C 1.424 178.048 176.600 0.040 0.000 1.047 99 K CA 1.536 57.863 56.287 0.067 0.000 0.942 99 K CB 0.000 32.511 32.500 0.017 0.000 0.739 99 K HN 0.791 nan 8.250 nan 0.000 0.457 100 Q N 0.343 120.129 119.800 -0.023 0.000 2.364 100 Q HA -0.157 4.169 4.340 -0.023 0.000 0.207 100 Q C 0.838 176.707 176.000 -0.219 0.000 0.970 100 Q CA 1.107 56.789 55.803 -0.201 0.000 0.888 100 Q CB -0.481 28.003 28.738 -0.423 0.000 0.951 100 Q HN 0.599 nan 8.270 nan 0.000 0.469 101 W N 2.405 123.736 121.300 0.051 0.000 3.047 101 W HA 0.142 4.788 4.660 -0.024 0.000 0.250 101 W C 0.874 177.453 176.519 0.100 0.000 1.314 101 W CA -0.269 57.144 57.345 0.114 0.000 1.540 101 W CB 0.064 29.586 29.460 0.104 0.000 1.127 101 W HN 0.109 nan 8.180 nan 0.000 0.679 102 N N 0.784 119.607 118.700 0.205 0.000 2.452 102 N HA 0.137 4.863 4.740 -0.023 0.000 0.266 102 N C 1.066 176.659 175.510 0.138 0.000 1.209 102 N CA 1.575 54.719 53.050 0.158 0.000 0.929 102 N CB 0.737 39.282 38.487 0.098 0.000 1.063 102 N HN 0.296 nan 8.380 nan 0.000 0.472 103 G N 3.478 112.384 108.800 0.177 0.000 2.195 103 G HA2 -0.205 3.741 3.960 -0.023 0.000 0.224 103 G HA3 -0.205 3.741 3.960 -0.023 0.000 0.224 103 G C 0.138 175.203 174.900 0.275 0.000 0.990 103 G CA -0.180 45.033 45.100 0.187 0.000 0.639 103 G HN 0.606 nan 8.290 nan 0.000 0.514 104 I N 3.066 123.822 120.570 0.309 0.000 2.304 104 I HA 0.404 4.560 4.170 -0.023 0.000 0.291 104 I C 1.131 177.536 176.117 0.481 0.000 1.018 104 I CA 0.040 61.600 61.300 0.433 0.000 1.260 104 I CB 1.223 39.429 38.000 0.342 0.000 1.390 104 I HN 0.295 nan 8.210 nan 0.000 0.475 105 T N 3.006 117.861 114.554 0.501 0.000 2.923 105 T HA 0.451 4.787 4.350 -0.023 0.000 0.281 105 T C 1.225 176.054 174.700 0.214 0.000 0.995 105 T CA -0.867 61.379 62.100 0.244 0.000 0.985 105 T CB 1.496 70.383 68.868 0.031 0.000 1.114 105 T HN 0.416 nan 8.240 nan 0.000 0.548 106 L N 0.298 121.641 121.223 0.199 0.000 2.131 106 L HA -0.020 4.306 4.340 -0.023 0.000 0.210 106 L C 2.540 179.436 176.870 0.044 0.000 1.092 106 L CA 0.894 55.876 54.840 0.236 0.000 0.759 106 L CB -0.781 41.452 42.059 0.289 0.000 0.903 106 L HN 0.610 nan 8.230 nan 0.000 0.435 107 L N -0.313 120.868 121.223 -0.070 0.000 2.012 107 L HA -0.256 4.070 4.340 -0.023 0.000 0.210 107 L C 2.405 179.219 176.870 -0.092 0.000 1.073 107 L CA 1.961 56.684 54.840 -0.195 0.000 0.748 107 L CB -0.612 41.333 42.059 -0.191 0.000 0.891 107 L HN 0.232 nan 8.230 nan 0.000 0.431 108 H N -1.097 118.039 119.070 0.111 0.000 2.353 108 H HA -0.145 4.397 4.556 -0.023 0.000 0.300 108 H C 2.245 177.562 175.328 -0.018 0.000 1.090 108 H CA 1.653 57.747 56.048 0.077 0.000 1.327 108 H CB -0.141 29.692 29.762 0.120 0.000 1.383 108 H HN 0.324 nan 8.280 nan 0.000 0.508 109 L N 0.095 121.398 121.223 0.132 0.000 2.017 109 L HA -0.156 4.170 4.340 -0.023 0.000 0.208 109 L C 2.787 179.567 176.870 -0.149 0.000 1.073 109 L CA 0.868 55.752 54.840 0.073 0.000 0.745 109 L CB -0.507 41.666 42.059 0.191 0.000 0.894 109 L HN 0.349 nan 8.230 nan 0.000 0.432 110 A N -0.410 122.157 122.820 -0.422 0.000 2.070 110 A HA -0.150 4.156 4.320 -0.023 0.000 0.220 110 A C 1.958 179.117 177.584 -0.709 0.000 1.159 110 A CA 1.949 53.501 52.037 -0.807 0.000 0.656 110 A CB -0.643 17.453 19.000 -1.506 0.000 0.800 110 A HN 0.536 nan 8.150 nan 0.000 0.453 111 T N -6.475 107.767 114.554 -0.520 0.000 3.182 111 T HA 0.337 4.673 4.350 -0.023 0.000 0.277 111 T C 0.272 174.702 174.700 -0.450 0.000 1.013 111 T CA 0.188 61.991 62.100 -0.495 0.000 0.900 111 T CB -0.836 68.046 68.868 0.023 0.000 1.098 111 T HN 0.667 nan 8.240 nan 0.000 0.543 112 Y N 0.915 121.192 120.300 -0.037 0.000 4.177 112 Y HA -0.284 4.252 4.550 -0.023 0.000 0.227 112 Y C 1.223 177.083 175.900 -0.067 0.000 1.154 112 Y CA 0.590 58.672 58.100 -0.031 0.000 1.887 112 Y CB -2.918 35.549 38.460 0.012 0.000 1.594 112 Y HN 0.594 nan 8.280 nan 0.000 0.668 113 T N -4.060 110.460 114.554 -0.057 0.000 3.215 113 T HA 0.644 4.980 4.350 -0.023 0.000 0.271 113 T C 1.384 176.033 174.700 -0.085 0.000 1.012 113 T CA 0.150 62.135 62.100 -0.191 0.000 0.899 113 T CB 0.782 69.236 68.868 -0.690 0.000 1.089 113 T HN 0.486 nan 8.240 nan 0.000 0.552 114 A N 1.285 124.129 122.820 0.039 0.000 2.119 114 A HA 0.552 4.858 4.320 -0.023 0.000 0.217 114 A C 1.923 179.580 177.584 0.122 0.000 1.153 114 A CA 0.663 52.721 52.037 0.034 0.000 0.692 114 A CB -0.804 18.215 19.000 0.032 0.000 0.799 114 A HN 1.411 nan 8.150 nan 0.000 0.458 115 G N -3.310 105.643 108.800 0.255 0.000 2.157 115 G HA2 0.396 4.342 3.960 -0.023 0.000 0.114 115 G HA3 0.396 4.342 3.960 -0.023 0.000 0.114 115 G C 0.979 176.064 174.900 0.308 0.000 1.041 115 G CA 0.347 45.667 45.100 0.366 0.000 0.714 115 G HN 1.982 nan 8.290 nan 0.000 0.492 116 G N -0.701 108.313 108.800 0.356 0.000 2.173 116 G HA2 -0.077 3.869 3.960 -0.023 0.000 0.174 116 G HA3 -0.077 3.869 3.960 -0.023 0.000 0.174 116 G C 0.384 175.398 174.900 0.191 0.000 1.025 116 G CA -0.009 45.141 45.100 0.083 0.000 0.706 116 G HN 1.176 nan 8.290 nan 0.000 0.499 117 L N 1.603 122.784 121.223 -0.070 0.000 2.483 117 L HA 0.279 4.605 4.340 -0.023 0.000 0.276 117 L C -0.802 176.013 176.870 -0.092 0.000 1.213 117 L CA -1.349 53.194 54.840 -0.496 0.000 0.843 117 L CB 0.383 42.137 42.059 -0.507 0.000 1.107 117 L HN 0.108 nan 8.230 nan 0.000 0.487 118 P HA -0.051 nan 4.420 nan 0.000 0.272 118 P C 0.503 177.838 177.300 0.058 0.000 1.223 118 P CA -0.496 62.651 63.100 0.078 0.000 0.784 118 P CB 0.980 32.773 31.700 0.155 0.000 0.923 119 L N 1.559 122.811 121.223 0.048 0.000 2.043 119 L HA -0.149 4.177 4.340 -0.023 0.000 0.212 119 L C 0.842 177.716 176.870 0.006 0.000 1.075 119 L CA 2.025 56.875 54.840 0.017 0.000 0.752 119 L CB -0.793 41.294 42.059 0.046 0.000 0.891 119 L HN 0.449 nan 8.230 nan 0.000 0.432 120 Q N -1.211 118.597 119.800 0.013 0.000 2.397 120 Q HA 0.465 4.791 4.340 -0.023 0.000 0.275 120 Q C -1.006 174.950 176.000 -0.073 0.000 1.090 120 Q CA -1.078 54.718 55.803 -0.012 0.000 0.809 120 Q CB 2.626 31.345 28.738 -0.031 0.000 1.362 120 Q HN -0.106 nan 8.270 nan 0.000 0.431 121 V N 2.825 122.662 119.914 -0.129 0.000 2.637 121 V HA 0.133 4.239 4.120 -0.023 0.000 0.296 121 V C -2.063 173.811 176.094 -0.366 0.000 1.046 121 V CA -1.178 60.867 62.300 -0.426 0.000 1.066 121 V CB 0.307 31.943 31.823 -0.312 0.000 0.968 121 V HN 0.641 nan 8.190 nan 0.000 0.483 122 P HA 0.061 nan 4.420 nan 0.000 0.266 122 P C 0.344 177.535 177.300 -0.182 0.000 1.195 122 P CA -0.022 62.922 63.100 -0.260 0.000 0.768 122 P CB 0.451 32.005 31.700 -0.244 0.000 0.838 123 D N 1.941 122.284 120.400 -0.096 0.000 2.264 123 D HA -0.142 4.484 4.640 -0.023 0.000 0.208 123 D C 1.413 177.684 176.300 -0.050 0.000 0.966 123 D CA 1.004 54.970 54.000 -0.056 0.000 0.864 123 D CB -0.014 40.770 40.800 -0.027 0.000 0.933 123 D HN 0.554 nan 8.370 nan 0.000 0.499 124 E N 0.677 120.844 120.200 -0.056 0.000 2.409 124 E HA -0.057 4.279 4.350 -0.023 0.000 0.198 124 E C 0.702 177.277 176.600 -0.042 0.000 1.024 124 E CA 0.122 56.500 56.400 -0.036 0.000 0.861 124 E CB -0.165 29.521 29.700 -0.023 0.000 0.788 124 E HN 0.060 nan 8.360 nan 0.000 0.521 125 V N 2.955 122.819 119.914 -0.085 0.000 2.372 125 V HA 0.064 4.170 4.120 -0.023 0.000 0.261 125 V C 0.860 176.930 176.094 -0.039 0.000 1.055 125 V CA 0.082 62.337 62.300 -0.075 0.000 0.930 125 V CB 0.938 32.657 31.823 -0.172 0.000 1.031 125 V HN 0.053 nan 8.190 nan 0.000 0.479 126 K N 2.241 122.637 120.400 -0.008 0.000 2.438 126 K HA 0.234 4.540 4.320 -0.023 0.000 0.206 126 K C 0.558 177.167 176.600 0.014 0.000 1.081 126 K CA 0.146 56.435 56.287 0.002 0.000 1.053 126 K CB 1.158 33.661 32.500 0.005 0.000 0.908 126 K HN 0.713 nan 8.250 nan 0.000 0.556 127 S N -0.770 114.948 115.700 0.029 0.000 2.599 127 S HA 0.274 4.730 4.470 -0.023 0.000 0.287 127 S C 1.080 175.721 174.600 0.069 0.000 1.105 127 S CA -0.242 57.983 58.200 0.041 0.000 0.899 127 S CB 1.862 65.087 63.200 0.043 0.000 1.100 127 S HN 0.033 nan 8.310 nan 0.000 0.482 128 S N 0.858 116.603 115.700 0.074 0.000 2.419 128 S HA -0.136 4.320 4.470 -0.023 0.000 0.233 128 S C 1.876 176.581 174.600 0.173 0.000 1.016 128 S CA 1.449 59.719 58.200 0.117 0.000 0.974 128 S CB -0.903 62.350 63.200 0.088 0.000 0.786 128 S HN 0.846 nan 8.310 nan 0.000 0.492 129 S N 1.725 117.500 115.700 0.125 0.000 2.387 129 S HA -0.122 4.334 4.470 -0.023 0.000 0.226 129 S C 1.499 176.176 174.600 0.127 0.000 1.026 129 S CA 1.268 59.540 58.200 0.119 0.000 0.972 129 S CB -0.747 62.500 63.200 0.078 0.000 0.814 129 S HN 0.525 nan 8.310 nan 0.000 0.477 130 D N 1.033 121.499 120.400 0.111 0.000 2.144 130 D HA -0.045 4.581 4.640 -0.023 0.000 0.199 130 D C 1.826 178.228 176.300 0.170 0.000 0.984 130 D CA 0.626 54.691 54.000 0.107 0.000 0.834 130 D CB -0.414 40.423 40.800 0.062 0.000 0.955 130 D HN 0.325 nan 8.370 nan 0.000 0.465 131 L N 0.430 121.784 121.223 0.218 0.000 2.027 131 L HA -0.084 4.242 4.340 -0.023 0.000 0.206 131 L C 2.106 179.288 176.870 0.520 0.000 1.074 131 L CA 1.070 56.127 54.840 0.362 0.000 0.745 131 L CB -0.624 41.660 42.059 0.374 0.000 0.898 131 L HN 0.007 nan 8.230 nan 0.000 0.433 132 L N -0.457 121.020 121.223 0.424 0.000 2.012 132 L HA -0.212 4.114 4.340 -0.023 0.000 0.210 132 L C 2.676 179.594 176.870 0.079 0.000 1.073 132 L CA 1.766 56.712 54.840 0.178 0.000 0.748 132 L CB -0.694 41.411 42.059 0.078 0.000 0.891 132 L HN 0.223 nan 8.230 nan 0.000 0.431 133 R N -1.630 118.944 120.500 0.123 0.000 2.081 133 R HA -0.218 4.109 4.340 -0.023 0.000 0.235 133 R C 2.297 178.684 176.300 0.145 0.000 1.131 133 R CA 1.837 57.998 56.100 0.101 0.000 0.960 133 R CB -0.622 29.739 30.300 0.102 0.000 0.856 133 R HN 0.449 nan 8.270 nan 0.000 0.436 134 F N 0.401 120.368 119.950 0.028 0.000 2.069 134 F HA -0.270 4.244 4.527 -0.021 0.000 0.298 134 F C 1.615 177.426 175.800 0.018 0.000 1.113 134 F CA 1.534 59.510 58.000 -0.040 0.000 1.214 134 F CB -0.631 38.253 39.000 -0.192 0.000 0.978 134 F HN -0.025 nan 8.300 nan 0.000 0.474 135 Y N 0.439 120.702 120.300 -0.062 0.000 2.314 135 Y HA -0.138 4.399 4.550 -0.023 0.000 0.293 135 Y C 2.641 178.702 175.900 0.269 0.000 1.129 135 Y CA 1.402 59.502 58.100 0.000 0.000 1.201 135 Y CB -0.862 37.601 38.460 0.005 0.000 0.999 135 Y HN 0.143 nan 8.280 nan 0.000 0.541 136 Q N 0.152 120.065 119.800 0.188 0.000 2.079 136 Q HA -0.160 4.166 4.340 -0.023 0.000 0.200 136 Q C 1.349 177.460 176.000 0.186 0.000 0.974 136 Q CA 1.514 57.415 55.803 0.164 0.000 0.840 136 Q CB -0.534 28.206 28.738 0.003 0.000 0.898 136 Q HN 0.659 nan 8.270 nan 0.000 0.430 137 N N -0.694 118.077 118.700 0.117 0.000 2.412 137 N HA -0.054 4.672 4.740 -0.023 0.000 0.184 137 N C -0.007 175.529 175.510 0.044 0.000 1.101 137 N CA -0.387 52.703 53.050 0.066 0.000 0.881 137 N CB 0.081 38.603 38.487 0.058 0.000 0.969 137 N HN 0.173 nan 8.380 nan 0.000 0.459 138 W N 2.824 124.052 121.300 -0.120 0.000 2.223 138 W HA 0.059 4.705 4.660 -0.023 0.000 0.334 138 W C -0.568 175.853 176.519 -0.163 0.000 1.334 138 W CA -0.159 57.070 57.345 -0.194 0.000 1.246 138 W CB 0.560 29.835 29.460 -0.308 0.000 1.184 138 W HN -0.059 nan 8.180 nan 0.000 0.563 139 Q N 7.643 126.871 119.800 -0.953 0.000 2.368 139 Q HA 0.295 4.621 4.340 -0.023 0.000 0.263 139 Q C -2.101 173.101 176.000 -1.330 0.000 1.009 139 Q CA -2.105 53.101 55.803 -0.995 0.000 0.818 139 Q CB 1.076 29.520 28.738 -0.489 0.000 1.239 139 Q HN 0.333 nan 8.270 nan 0.000 0.464 140 P HA 0.016 nan 4.420 nan 0.000 0.265 140 P C -0.024 176.883 177.300 -0.655 0.000 1.193 140 P CA 0.240 62.697 63.100 -1.072 0.000 0.765 140 P CB 0.846 32.037 31.700 -0.849 0.000 0.823 141 A N 2.922 125.320 122.820 -0.702 0.000 2.081 141 A HA 0.118 4.424 4.320 -0.023 0.000 0.214 141 A C 0.045 177.208 177.584 -0.702 0.000 1.158 141 A CA 0.675 52.211 52.037 -0.835 0.000 0.724 141 A CB -0.084 18.115 19.000 -1.335 0.000 0.826 141 A HN 0.529 nan 8.150 nan 0.000 0.463 142 W N -2.226 119.026 121.300 -0.081 0.000 3.029 142 W HA 0.688 5.334 4.660 -0.024 0.000 0.339 142 W C 0.064 176.523 176.519 -0.100 0.000 1.198 142 W CA -1.484 55.816 57.345 -0.075 0.000 1.148 142 W CB 0.867 30.298 29.460 -0.049 0.000 1.451 142 W HN 0.134 nan 8.180 nan 0.000 0.564 143 A N 2.493 125.407 122.820 0.157 0.000 2.406 143 A HA 0.528 4.834 4.320 -0.023 0.000 0.243 143 A C -2.215 175.378 177.584 0.015 0.000 1.082 143 A CA -0.828 51.234 52.037 0.042 0.000 0.786 143 A CB -0.758 18.263 19.000 0.035 0.000 1.029 143 A HN 0.194 nan 8.150 nan 0.000 0.495 144 P HA 0.270 nan 4.420 nan 0.000 0.267 144 P C 0.852 177.981 177.300 -0.284 0.000 1.200 144 P CA 1.660 64.559 63.100 -0.335 0.000 0.772 144 P CB 0.495 31.914 31.700 -0.468 0.000 0.855 145 G N 1.649 110.216 108.800 -0.388 0.000 2.179 145 G HA2 -0.277 3.669 3.960 -0.023 0.000 0.257 145 G HA3 -0.277 3.669 3.960 -0.023 0.000 0.257 145 G C 0.674 175.531 174.900 -0.072 0.000 1.010 145 G CA 0.789 45.825 45.100 -0.106 0.000 0.736 145 G HN 0.687 nan 8.290 nan 0.000 0.513 146 T N -4.672 109.798 114.554 -0.140 0.000 2.964 146 T HA 0.458 4.794 4.350 -0.023 0.000 0.249 146 T C 0.640 175.192 174.700 -0.248 0.000 1.000 146 T CA 0.869 62.903 62.100 -0.109 0.000 0.992 146 T CB 0.605 69.440 68.868 -0.055 0.000 1.087 146 T HN 0.470 nan 8.240 nan 0.000 0.489 147 Q N 0.494 120.089 119.800 -0.342 0.000 2.379 147 Q HA 0.494 4.821 4.340 -0.023 0.000 0.278 147 Q C -1.499 174.300 176.000 -0.336 0.000 1.068 147 Q CA -0.809 54.694 55.803 -0.500 0.000 0.816 147 Q CB 3.275 31.325 28.738 -1.147 0.000 1.387 147 Q HN 0.242 nan 8.270 nan 0.000 0.413 148 R N 2.008 122.356 120.500 -0.253 0.000 2.346 148 R HA 0.555 4.882 4.340 -0.023 0.000 0.311 148 R C -1.532 174.786 176.300 0.030 0.000 0.983 148 R CA -0.544 55.512 56.100 -0.073 0.000 0.880 148 R CB 0.691 30.979 30.300 -0.020 0.000 1.100 148 R HN 0.481 nan 8.270 nan 0.000 0.453 149 L N 5.767 127.094 121.223 0.172 0.000 2.457 149 L HA 0.257 4.583 4.340 -0.023 0.000 0.266 149 L C -1.417 175.524 176.870 0.119 0.000 0.979 149 L CA -0.660 54.300 54.840 0.201 0.000 0.857 149 L CB 1.069 43.351 42.059 0.371 0.000 1.213 149 L HN 0.655 nan 8.230 nan 0.000 0.418 150 Y N 4.629 124.826 120.300 -0.172 0.000 2.881 150 Y HA 0.311 4.846 4.550 -0.024 0.000 0.335 150 Y C 0.114 175.817 175.900 -0.329 0.000 1.263 150 Y CA 0.975 58.736 58.100 -0.565 0.000 1.572 150 Y CB 0.431 38.641 38.460 -0.417 0.000 1.237 150 Y HN 0.812 nan 8.280 nan 0.000 0.568 151 A N 4.996 127.344 122.820 -0.786 0.000 2.465 151 A HA 0.629 4.936 4.320 -0.023 0.000 0.292 151 A C 0.169 177.627 177.584 -0.210 0.000 1.041 151 A CA -0.215 51.648 52.037 -0.289 0.000 0.718 151 A CB 0.774 19.770 19.000 -0.006 0.000 1.266 151 A HN 1.063 nan 8.150 nan 0.000 0.403 152 A N 1.360 124.087 122.820 -0.155 0.000 2.014 152 A HA 0.083 4.389 4.320 -0.023 0.000 0.218 152 A C 2.113 179.752 177.584 0.091 0.000 1.163 152 A CA 2.095 54.124 52.037 -0.014 0.000 0.652 152 A CB -0.527 18.511 19.000 0.063 0.000 0.808 152 A HN 1.832 nan 8.150 nan 0.000 0.449 153 S N -1.150 114.622 115.700 0.120 0.000 2.522 153 S HA -0.026 4.430 4.470 -0.023 0.000 0.227 153 S C 1.842 176.616 174.600 0.289 0.000 0.986 153 S CA 1.220 59.573 58.200 0.255 0.000 0.929 153 S CB -0.195 63.197 63.200 0.321 0.000 0.769 153 S HN 0.447 nan 8.310 nan 0.000 0.529 154 S N 1.262 117.073 115.700 0.185 0.000 2.339 154 S HA 0.256 4.712 4.470 -0.023 0.000 0.213 154 S C 1.618 176.301 174.600 0.137 0.000 1.033 154 S CA 0.420 58.718 58.200 0.163 0.000 0.950 154 S CB -0.514 62.794 63.200 0.181 0.000 0.893 154 S HN 0.555 nan 8.310 nan 0.000 0.492 155 I N 1.318 121.971 120.570 0.138 0.000 2.493 155 I HA -0.016 4.140 4.170 -0.023 0.000 0.254 155 I C 2.113 178.307 176.117 0.129 0.000 1.160 155 I CA 1.196 62.555 61.300 0.099 0.000 1.445 155 I CB -0.569 37.477 38.000 0.077 0.000 1.086 155 I HN 0.475 nan 8.210 nan 0.000 0.433 156 G N 0.978 109.827 108.800 0.081 0.000 2.418 156 G HA2 -0.294 3.652 3.960 -0.023 0.000 0.217 156 G HA3 -0.294 3.652 3.960 -0.023 0.000 0.217 156 G C 1.533 176.397 174.900 -0.059 0.000 1.158 156 G CA 0.850 45.937 45.100 -0.021 0.000 0.771 156 G HN 0.386 nan 8.290 nan 0.000 0.545 157 L N -0.120 121.112 121.223 0.016 0.000 2.093 157 L HA 0.136 4.462 4.340 -0.023 0.000 0.208 157 L C 2.419 179.230 176.870 -0.098 0.000 1.085 157 L CA 1.515 56.289 54.840 -0.111 0.000 0.755 157 L CB -0.798 41.119 42.059 -0.236 0.000 0.904 157 L HN 0.241 nan 8.230 nan 0.000 0.435 158 F N 0.381 120.258 119.950 -0.121 0.000 2.095 158 F HA -0.084 4.429 4.527 -0.024 0.000 0.298 158 F C 2.144 177.874 175.800 -0.116 0.000 1.104 158 F CA 1.821 59.755 58.000 -0.110 0.000 1.232 158 F CB -0.975 37.975 39.000 -0.083 0.000 0.987 158 F HN 0.116 nan 8.300 nan 0.000 0.475 159 G N -0.241 108.459 108.800 -0.167 0.000 2.421 159 G HA2 -0.220 3.726 3.960 -0.023 0.000 0.216 159 G HA3 -0.220 3.726 3.960 -0.023 0.000 0.216 159 G C 1.836 176.593 174.900 -0.238 0.000 1.171 159 G CA 0.910 45.879 45.100 -0.218 0.000 0.775 159 G HN 0.650 nan 8.290 nan 0.000 0.543 160 A N 0.547 123.171 122.820 -0.327 0.000 1.902 160 A HA 0.074 4.380 4.320 -0.023 0.000 0.217 160 A C 2.441 179.843 177.584 -0.303 0.000 1.181 160 A CA 1.373 53.232 52.037 -0.297 0.000 0.623 160 A CB -0.384 18.400 19.000 -0.359 0.000 0.818 160 A HN 0.362 nan 8.150 nan 0.000 0.443 161 L N -1.050 119.955 121.223 -0.363 0.000 2.109 161 L HA -0.094 4.232 4.340 -0.023 0.000 0.207 161 L C 3.027 179.628 176.870 -0.448 0.000 1.086 161 L CA 0.825 55.450 54.840 -0.358 0.000 0.760 161 L CB -0.614 41.275 42.059 -0.285 0.000 0.910 161 L HN 0.417 nan 8.230 nan 0.000 0.437 162 A N 0.387 122.855 122.820 -0.588 0.000 2.024 162 A HA -0.148 4.158 4.320 -0.023 0.000 0.220 162 A C 2.109 179.470 177.584 -0.372 0.000 1.164 162 A CA 1.887 53.548 52.037 -0.627 0.000 0.643 162 A CB -0.728 17.737 19.000 -0.891 0.000 0.806 162 A HN 0.363 nan 8.150 nan 0.000 0.451 163 V N -4.016 115.745 119.914 -0.254 0.000 3.649 163 V HA 0.079 4.185 4.120 -0.023 0.000 0.275 163 V C 1.650 177.662 176.094 -0.138 0.000 1.281 163 V CA 0.715 62.910 62.300 -0.175 0.000 1.143 163 V CB -0.399 31.349 31.823 -0.125 0.000 0.892 163 V HN 0.227 nan 8.190 nan 0.000 0.441 164 K N 1.637 121.951 120.400 -0.143 0.000 2.009 164 K HA -0.052 4.254 4.320 -0.023 0.000 0.210 164 K C 0.264 176.846 176.600 -0.030 0.000 1.049 164 K CA 2.038 58.279 56.287 -0.077 0.000 0.929 164 K CB -1.984 30.497 32.500 -0.030 0.000 0.714 164 K HN 0.448 nan 8.250 nan 0.000 0.440 165 P HA -0.157 nan 4.420 nan 0.000 0.216 165 P C 1.503 178.793 177.300 -0.016 0.000 1.150 165 P CA 1.863 64.977 63.100 0.024 0.000 0.843 165 P CB -0.119 31.612 31.700 0.052 0.000 0.787 166 S N -1.821 113.850 115.700 -0.048 0.000 2.447 166 S HA 0.036 4.492 4.470 -0.023 0.000 0.233 166 S C 1.895 176.463 174.600 -0.053 0.000 1.006 166 S CA 1.051 59.217 58.200 -0.057 0.000 0.957 166 S CB -1.474 61.675 63.200 -0.086 0.000 0.773 166 S HN 0.323 nan 8.310 nan 0.000 0.507 167 G N 0.596 109.365 108.800 -0.051 0.000 2.179 167 G HA2 -0.242 3.704 3.960 -0.023 0.000 0.260 167 G HA3 -0.242 3.704 3.960 -0.023 0.000 0.260 167 G C -0.018 174.848 174.900 -0.056 0.000 0.977 167 G CA 0.493 45.566 45.100 -0.046 0.000 0.641 167 G HN 0.577 nan 8.290 nan 0.000 0.533 168 L N 1.566 122.744 121.223 -0.074 0.000 2.379 168 L HA 0.612 4.938 4.340 -0.023 0.000 0.269 168 L C 1.414 178.232 176.870 -0.086 0.000 1.084 168 L CA -0.273 54.515 54.840 -0.087 0.000 0.802 168 L CB 1.433 43.423 42.059 -0.116 0.000 1.175 168 L HN 0.375 nan 8.230 nan 0.000 0.448 169 S N 0.360 116.012 115.700 -0.079 0.000 2.603 169 S HA 0.094 4.551 4.470 -0.023 0.000 0.268 169 S C 0.858 175.416 174.600 -0.070 0.000 1.317 169 S CA -0.445 57.723 58.200 -0.053 0.000 1.012 169 S CB 0.560 63.736 63.200 -0.039 0.000 0.926 169 S HN 0.551 nan 8.310 nan 0.000 0.539 170 F N 1.340 121.196 119.950 -0.156 0.000 2.091 170 F HA -0.147 4.366 4.527 -0.023 0.000 0.299 170 F C 2.514 178.198 175.800 -0.194 0.000 1.103 170 F CA 2.357 60.248 58.000 -0.182 0.000 1.228 170 F CB -0.439 38.452 39.000 -0.181 0.000 0.984 170 F HN 0.949 nan 8.300 nan 0.000 0.477 171 E N -0.317 119.830 120.200 -0.088 0.000 2.110 171 E HA -0.272 4.064 4.350 -0.023 0.000 0.193 171 E C 2.104 178.549 176.600 -0.258 0.000 0.988 171 E CA 1.568 57.863 56.400 -0.175 0.000 0.804 171 E CB -0.230 29.449 29.700 -0.034 0.000 0.745 171 E HN 0.647 nan 8.360 nan 0.000 0.458 172 Q N -0.011 119.673 119.800 -0.192 0.000 2.079 172 Q HA -0.119 4.207 4.340 -0.023 0.000 0.200 172 Q C 2.254 178.101 176.000 -0.254 0.000 0.974 172 Q CA 1.290 56.986 55.803 -0.178 0.000 0.840 172 Q CB -0.142 28.523 28.738 -0.122 0.000 0.898 172 Q HN 0.345 nan 8.270 nan 0.000 0.430 173 A N 0.854 123.484 122.820 -0.318 0.000 1.898 173 A HA -0.198 4.108 4.320 -0.023 0.000 0.216 173 A C 2.068 179.363 177.584 -0.482 0.000 1.181 173 A CA 1.493 53.318 52.037 -0.354 0.000 0.620 173 A CB -0.434 18.349 19.000 -0.362 0.000 0.819 173 A HN 0.326 nan 8.150 nan 0.000 0.442 174 M N -0.590 118.583 119.600 -0.712 0.000 2.086 174 M HA -0.151 4.315 4.480 -0.023 0.000 0.261 174 M C 2.099 177.818 176.300 -0.969 0.000 1.067 174 M CA 1.717 56.453 55.300 -0.940 0.000 1.116 174 M CB -0.486 31.392 32.600 -1.205 0.000 1.348 174 M HN 0.388 nan 8.290 nan 0.000 0.407 175 Q N -0.598 118.781 119.800 -0.702 0.000 2.050 175 Q HA -0.145 4.181 4.340 -0.023 0.000 0.202 175 Q C 2.141 178.005 176.000 -0.228 0.000 0.980 175 Q CA 2.474 58.047 55.803 -0.383 0.000 0.840 175 Q CB -0.967 27.677 28.738 -0.158 0.000 0.898 175 Q HN 0.790 nan 8.270 nan 0.000 0.424 176 T N -2.159 112.265 114.554 -0.216 0.000 3.014 176 T HA 0.030 4.366 4.350 -0.023 0.000 0.263 176 T C 1.712 176.336 174.700 -0.127 0.000 1.078 176 T CA 0.526 62.543 62.100 -0.139 0.000 1.135 176 T CB 0.021 68.818 68.868 -0.120 0.000 0.895 176 T HN 0.194 nan 8.240 nan 0.000 0.480 177 R N 0.035 120.430 120.500 -0.176 0.000 2.254 177 R HA 0.384 4.710 4.340 -0.023 0.000 0.193 177 R C 1.634 177.884 176.300 -0.083 0.000 0.929 177 R CA 0.251 56.278 56.100 -0.123 0.000 1.038 177 R CB 0.328 30.544 30.300 -0.140 0.000 1.009 177 R HN 0.293 nan 8.270 nan 0.000 0.512 178 V N -0.730 119.101 119.914 -0.137 0.000 3.054 178 V HA 0.027 4.133 4.120 -0.023 0.000 0.227 178 V C 1.469 177.643 176.094 0.134 0.000 1.252 178 V CA 0.508 62.807 62.300 -0.001 0.000 1.279 178 V CB -0.297 31.507 31.823 -0.032 0.000 1.118 178 V HN -0.028 nan 8.190 nan 0.000 0.504 179 F N 1.511 121.378 119.950 -0.137 0.000 2.051 179 F HA -0.160 4.353 4.527 -0.024 0.000 0.296 179 F C 2.632 178.344 175.800 -0.148 0.000 1.122 179 F CA 1.514 59.396 58.000 -0.196 0.000 1.201 179 F CB -1.332 37.465 39.000 -0.339 0.000 0.978 179 F HN 0.186 nan 8.300 nan 0.000 0.472 180 Q N -0.117 119.725 119.800 0.069 0.000 2.030 180 Q HA -0.184 4.142 4.340 -0.023 0.000 0.204 180 Q C -0.257 175.750 176.000 0.011 0.000 0.986 180 Q CA 2.121 57.925 55.803 0.002 0.000 0.843 180 Q CB -1.574 27.150 28.738 -0.024 0.000 0.904 180 Q HN 0.272 nan 8.270 nan 0.000 0.420 181 P HA -0.149 nan 4.420 nan 0.000 0.218 181 P C 0.656 177.985 177.300 0.048 0.000 1.148 181 P CA 1.211 64.327 63.100 0.027 0.000 0.822 181 P CB 0.043 31.762 31.700 0.030 0.000 0.784 182 L N -1.313 119.961 121.223 0.084 0.000 2.592 182 L HA 0.153 4.479 4.340 -0.023 0.000 0.227 182 L C 0.426 177.334 176.870 0.063 0.000 1.127 182 L CA 0.105 55.008 54.840 0.105 0.000 0.884 182 L CB -0.532 41.656 42.059 0.214 0.000 1.065 182 L HN -0.032 nan 8.230 nan 0.000 0.457 183 K N 0.850 121.264 120.400 0.022 0.000 3.117 183 K HA -0.168 4.138 4.320 -0.023 0.000 0.269 183 K C -0.221 176.346 176.600 -0.054 0.000 1.098 183 K CA 0.491 56.767 56.287 -0.017 0.000 0.785 183 K CB -1.850 30.649 32.500 -0.002 0.000 1.242 183 K HN 0.351 nan 8.250 nan 0.000 0.491 184 L N 1.449 122.612 121.223 -0.100 0.000 2.449 184 L HA 0.147 4.473 4.340 -0.023 0.000 0.255 184 L C 1.096 177.703 176.870 -0.439 0.000 1.167 184 L CA -0.477 54.218 54.840 -0.242 0.000 1.090 184 L CB 0.111 41.983 42.059 -0.312 0.000 1.385 184 L HN 0.133 nan 8.230 nan 0.000 0.411 185 N N 0.105 118.586 118.700 -0.365 0.000 2.461 185 N HA -0.026 4.700 4.740 -0.023 0.000 0.188 185 N C 0.645 175.596 175.510 -0.931 0.000 1.134 185 N CA 0.646 53.368 53.050 -0.547 0.000 0.878 185 N CB 0.300 38.572 38.487 -0.358 0.000 0.972 185 N HN 0.536 nan 8.380 nan 0.000 0.456 186 H N -0.416 118.338 119.070 -0.526 0.000 2.562 186 H HA 0.271 4.812 4.556 -0.024 0.000 0.249 186 H C -0.315 174.534 175.328 -0.798 0.000 1.195 186 H CA -0.049 55.741 56.048 -0.430 0.000 0.938 186 H CB 0.495 30.195 29.762 -0.102 0.000 1.891 186 H HN -0.119 nan 8.280 nan 0.000 0.595 187 T N 0.881 114.581 114.554 -1.422 0.000 2.841 187 T HA 0.358 4.694 4.350 -0.023 0.000 0.285 187 T C -0.766 172.885 174.700 -1.749 0.000 0.991 187 T CA -0.535 60.711 62.100 -1.424 0.000 0.966 187 T CB 1.378 69.322 68.868 -1.541 0.000 0.962 187 T HN 0.235 nan 8.240 nan 0.000 0.438 188 W N 1.673 122.655 121.300 -0.529 0.000 3.107 188 W HA 0.602 5.248 4.660 -0.022 0.000 0.331 188 W C 0.527 176.942 176.519 -0.174 0.000 1.204 188 W CA -0.858 56.328 57.345 -0.265 0.000 1.184 188 W CB 1.030 30.330 29.460 -0.266 0.000 1.421 188 W HN 0.468 nan 8.180 nan 0.000 0.544 189 I N 1.112 121.798 120.570 0.193 0.000 2.628 189 I HA 0.028 4.185 4.170 -0.023 0.000 0.255 189 I C -0.062 176.068 176.117 0.022 0.000 1.119 189 I CA 0.592 61.938 61.300 0.077 0.000 1.448 189 I CB 0.023 38.074 38.000 0.084 0.000 1.133 189 I HN 0.367 nan 8.210 nan 0.000 0.438 190 N N 0.113 118.841 118.700 0.046 0.000 2.443 190 N HA 0.299 5.026 4.740 -0.023 0.000 0.269 190 N C -0.899 174.525 175.510 -0.144 0.000 0.985 190 N CA -0.362 52.657 53.050 -0.052 0.000 0.921 190 N CB 2.375 40.836 38.487 -0.044 0.000 1.195 190 N HN -0.214 nan 8.380 nan 0.000 0.492 191 V N 4.309 124.051 119.914 -0.287 0.000 2.485 191 V HA 0.158 4.264 4.120 -0.023 0.000 0.287 191 V C -1.421 174.370 176.094 -0.504 0.000 1.022 191 V CA -0.835 61.145 62.300 -0.534 0.000 1.067 191 V CB -0.044 31.400 31.823 -0.631 0.000 0.967 191 V HN 0.628 nan 8.190 nan 0.000 0.479 192 P HA 0.312 nan 4.420 nan 0.000 0.278 192 P C -2.394 174.685 177.300 -0.369 0.000 1.258 192 P CA -1.949 60.847 63.100 -0.507 0.000 0.811 192 P CB 0.912 32.230 31.700 -0.638 0.000 1.063 193 P HA -0.171 nan 4.420 nan 0.000 0.216 193 P C 1.512 178.725 177.300 -0.145 0.000 1.150 193 P CA 2.107 65.119 63.100 -0.146 0.000 0.843 193 P CB -0.496 31.145 31.700 -0.098 0.000 0.787 194 A N -0.177 122.538 122.820 -0.176 0.000 2.076 194 A HA -0.200 4.106 4.320 -0.023 0.000 0.220 194 A C 1.960 179.467 177.584 -0.129 0.000 1.160 194 A CA 1.538 53.496 52.037 -0.132 0.000 0.653 194 A CB -0.763 18.160 19.000 -0.129 0.000 0.801 194 A HN 0.152 nan 8.150 nan 0.000 0.455 195 E N -0.985 119.081 120.200 -0.224 0.000 2.476 195 E HA 0.013 4.349 4.350 -0.023 0.000 0.199 195 E C 1.339 177.870 176.600 -0.116 0.000 1.021 195 E CA 0.084 56.375 56.400 -0.181 0.000 0.907 195 E CB 0.048 29.527 29.700 -0.369 0.000 0.974 195 E HN 0.745 nan 8.360 nan 0.000 0.489 196 E N 1.634 121.774 120.200 -0.100 0.000 2.130 196 E HA -0.234 4.103 4.350 -0.023 0.000 0.196 196 E C 1.978 178.601 176.600 0.040 0.000 0.998 196 E CA 1.706 58.102 56.400 -0.007 0.000 0.806 196 E CB -0.061 29.640 29.700 0.000 0.000 0.738 196 E HN 0.214 nan 8.360 nan 0.000 0.459 197 K N 0.085 120.501 120.400 0.026 0.000 2.283 197 K HA -0.079 4.227 4.320 -0.023 0.000 0.202 197 K C 1.238 177.870 176.600 0.052 0.000 1.048 197 K CA 1.269 57.585 56.287 0.048 0.000 0.948 197 K CB 0.114 32.636 32.500 0.037 0.000 0.742 197 K HN -0.007 nan 8.250 nan 0.000 0.458 198 N N 0.044 118.769 118.700 0.042 0.000 2.299 198 N HA -0.054 4.672 4.740 -0.023 0.000 0.187 198 N C -0.759 174.793 175.510 0.070 0.000 1.099 198 N CA -0.010 53.066 53.050 0.043 0.000 0.867 198 N CB 0.208 38.713 38.487 0.031 0.000 0.974 198 N HN 0.314 nan 8.380 nan 0.000 0.477 199 Y N 2.248 122.480 120.300 -0.113 0.000 2.584 199 Y HA 0.229 4.768 4.550 -0.019 0.000 0.351 199 Y C 0.622 176.425 175.900 -0.162 0.000 1.030 199 Y CA -1.065 56.928 58.100 -0.179 0.000 1.332 199 Y CB 0.257 38.550 38.460 -0.278 0.000 1.148 199 Y HN -0.013 nan 8.280 nan 0.000 0.528 200 A N 6.124 129.006 122.820 0.102 0.000 2.466 200 A HA 0.004 4.310 4.320 -0.023 0.000 0.238 200 A C -1.060 176.494 177.584 -0.050 0.000 1.074 200 A CA -0.163 51.878 52.037 0.006 0.000 0.774 200 A CB 0.297 19.240 19.000 -0.094 0.000 1.015 200 A HN 0.925 nan 8.150 nan 0.000 0.498 201 W N 0.235 121.534 121.300 -0.001 0.000 2.381 201 W HA 0.502 5.159 4.660 -0.005 0.000 0.329 201 W C 0.834 177.025 176.519 -0.547 0.000 1.157 201 W CA 0.463 57.611 57.345 -0.328 0.000 1.240 201 W CB 1.303 30.409 29.460 -0.591 0.000 1.199 201 W HN 0.933 nan 8.180 nan 0.000 0.579 202 G N 1.297 109.861 108.800 -0.393 0.000 2.451 202 G HA2 0.509 4.455 3.960 -0.023 0.000 0.303 202 G HA3 0.509 4.455 3.960 -0.023 0.000 0.303 202 G C -2.129 172.381 174.900 -0.650 0.000 1.166 202 G CA -0.445 44.144 45.100 -0.851 0.000 0.884 202 G HN 0.425 nan 8.290 nan 0.000 0.514 203 Y N -0.275 119.943 120.300 -0.137 0.000 2.361 203 Y HA 0.560 5.094 4.550 -0.027 0.000 0.337 203 Y C 0.421 176.319 175.900 -0.003 0.000 0.965 203 Y CA -0.815 57.263 58.100 -0.037 0.000 1.091 203 Y CB 2.371 40.813 38.460 -0.031 0.000 1.182 203 Y HN 0.515 nan 8.280 nan 0.000 0.450 204 R N 2.702 123.273 120.500 0.118 0.000 2.514 204 R HA 0.308 4.634 4.340 -0.023 0.000 0.296 204 R C -0.756 175.592 176.300 0.080 0.000 1.012 204 R CA -0.406 55.750 56.100 0.093 0.000 0.897 204 R CB 0.805 31.147 30.300 0.070 0.000 1.184 204 R HN 0.909 nan 8.270 nan 0.000 0.440 205 E N 2.751 122.995 120.200 0.073 0.000 2.360 205 E HA -0.261 4.075 4.350 -0.023 0.000 0.238 205 E C 0.501 177.132 176.600 0.052 0.000 1.186 205 E CA 0.823 57.253 56.400 0.051 0.000 0.719 205 E CB -1.103 28.619 29.700 0.036 0.000 1.236 205 E HN 1.175 nan 8.360 nan 0.000 0.386 206 G N -0.027 108.821 108.800 0.079 0.000 2.189 206 G HA2 -0.386 3.560 3.960 -0.023 0.000 0.267 206 G HA3 -0.386 3.560 3.960 -0.023 0.000 0.267 206 G C 0.155 175.127 174.900 0.120 0.000 0.975 206 G CA 1.095 46.244 45.100 0.082 0.000 0.644 206 G HN 0.314 nan 8.290 nan 0.000 0.537 207 K N 0.375 120.836 120.400 0.102 0.000 2.164 207 K HA 0.716 5.022 4.320 -0.023 0.000 0.258 207 K C 0.376 176.953 176.600 -0.038 0.000 0.951 207 K CA -0.142 56.161 56.287 0.028 0.000 0.844 207 K CB 1.909 34.400 32.500 -0.015 0.000 1.099 207 K HN 0.429 nan 8.250 nan 0.000 0.435 208 A N 2.103 124.795 122.820 -0.213 0.000 2.409 208 A HA 0.448 4.754 4.320 -0.023 0.000 0.262 208 A C -0.106 177.317 177.584 -0.268 0.000 1.113 208 A CA -0.397 51.318 52.037 -0.536 0.000 0.790 208 A CB -0.085 18.410 19.000 -0.840 0.000 1.046 208 A HN 0.548 nan 8.150 nan 0.000 0.496 209 V N 0.792 120.666 119.914 -0.066 0.000 3.087 209 V HA 0.680 4.786 4.120 -0.023 0.000 0.306 209 V C -0.805 175.426 176.094 0.229 0.000 1.187 209 V CA -0.798 61.570 62.300 0.113 0.000 0.999 209 V CB 1.254 33.121 31.823 0.075 0.000 1.049 209 V HN 0.981 nan 8.190 nan 0.000 0.431 210 H N 0.525 119.730 119.070 0.226 0.000 2.747 210 H HA 0.687 5.232 4.556 -0.019 0.000 0.371 210 H C -0.545 174.877 175.328 0.157 0.000 1.161 210 H CA -0.965 55.151 56.048 0.112 0.000 1.167 210 H CB 2.333 32.027 29.762 -0.113 0.000 1.732 210 H HN 0.817 nan 8.280 nan 0.000 0.544 211 V N 2.467 122.562 119.914 0.302 0.000 2.788 211 V HA -0.019 4.087 4.120 -0.023 0.000 0.307 211 V C -0.134 176.080 176.094 0.200 0.000 1.069 211 V CA 0.466 62.900 62.300 0.225 0.000 1.173 211 V CB 0.829 32.785 31.823 0.221 0.000 0.925 211 V HN 0.742 nan 8.190 nan 0.000 0.492 212 S N 6.988 122.790 115.700 0.171 0.000 2.610 212 S HA 0.522 4.978 4.470 -0.023 0.000 0.273 212 S C -2.291 172.408 174.600 0.166 0.000 1.274 212 S CA -0.687 57.601 58.200 0.146 0.000 1.023 212 S CB 1.244 64.509 63.200 0.108 0.000 0.962 212 S HN 0.825 nan 8.310 nan 0.000 0.523 213 P HA 0.503 nan 4.420 nan 0.000 0.272 213 P C -0.242 177.119 177.300 0.101 0.000 1.223 213 P CA -0.156 62.997 63.100 0.088 0.000 0.784 213 P CB 0.509 32.238 31.700 0.050 0.000 0.923 214 G N -0.385 108.461 108.800 0.078 0.000 2.601 214 G HA2 0.541 4.487 3.960 -0.023 0.000 0.291 214 G HA3 0.541 4.487 3.960 -0.023 0.000 0.291 214 G C -1.484 173.419 174.900 0.005 0.000 1.456 214 G CA -0.458 44.692 45.100 0.084 0.000 0.804 214 G HN 0.523 nan 8.290 nan 0.000 0.499 215 A N 0.188 123.004 122.820 -0.008 0.000 2.511 215 A HA 0.541 4.847 4.320 -0.023 0.000 0.242 215 A C 1.422 178.964 177.584 -0.070 0.000 1.069 215 A CA 0.499 52.512 52.037 -0.040 0.000 0.763 215 A CB -0.394 18.581 19.000 -0.043 0.000 1.001 215 A HN 1.766 nan 8.150 nan 0.000 0.498 216 L N 0.541 121.690 121.223 -0.124 0.000 3.976 216 L HA -0.322 4.004 4.340 -0.023 0.000 0.418 216 L C 1.153 177.805 176.870 -0.362 0.000 1.177 216 L CA 0.648 55.362 54.840 -0.211 0.000 0.968 216 L CB -1.703 40.291 42.059 -0.109 0.000 1.933 216 L HN 1.021 nan 8.230 nan 0.000 0.976 217 D N 0.007 120.138 120.400 -0.448 0.000 2.117 217 D HA -0.131 4.495 4.640 -0.023 0.000 0.198 217 D C 1.971 177.841 176.300 -0.716 0.000 0.982 217 D CA 1.350 54.791 54.000 -0.933 0.000 0.828 217 D CB -0.101 40.288 40.800 -0.685 0.000 0.967 217 D HN 0.424 nan 8.370 nan 0.000 0.464 218 A N 0.944 123.509 122.820 -0.424 0.000 1.892 218 A HA -0.255 4.051 4.320 -0.023 0.000 0.218 218 A C 2.118 179.476 177.584 -0.377 0.000 1.188 218 A CA 2.122 53.995 52.037 -0.273 0.000 0.631 218 A CB -0.772 18.155 19.000 -0.121 0.000 0.822 218 A HN 0.231 nan 8.150 nan 0.000 0.447 219 E N -0.567 119.198 120.200 -0.724 0.000 2.204 219 E HA 0.126 4.462 4.350 -0.023 0.000 0.194 219 E C 1.820 178.257 176.600 -0.272 0.000 0.989 219 E CA 1.240 57.163 56.400 -0.795 0.000 0.824 219 E CB -0.194 28.986 29.700 -0.867 0.000 0.756 219 E HN 0.619 nan 8.360 nan 0.000 0.477 220 A N -0.617 122.066 122.820 -0.228 0.000 2.138 220 A HA 0.153 4.459 4.320 -0.023 0.000 0.203 220 A C 0.621 178.300 177.584 0.158 0.000 1.286 220 A CA 0.227 52.267 52.037 0.004 0.000 0.929 220 A CB 0.122 19.184 19.000 0.103 0.000 0.975 220 A HN 0.365 nan 8.150 nan 0.000 0.480 221 Y N -3.925 116.386 120.300 0.017 0.000 2.898 221 Y HA 0.503 5.039 4.550 -0.024 0.000 0.249 221 Y C 0.855 176.768 175.900 0.021 0.000 1.108 221 Y CA -0.389 57.735 58.100 0.041 0.000 1.184 221 Y CB -0.352 38.136 38.460 0.046 0.000 1.245 221 Y HN -0.015 nan 8.280 nan 0.000 0.611 222 G N 0.600 109.344 108.800 -0.094 0.000 3.088 222 G HA2 0.305 4.251 3.960 -0.023 0.000 0.217 222 G HA3 0.305 4.251 3.960 -0.023 0.000 0.217 222 G C -0.089 174.787 174.900 -0.040 0.000 1.159 222 G CA 0.116 45.166 45.100 -0.084 0.000 0.760 222 G HN 0.132 nan 8.290 nan 0.000 0.550 223 V N 0.603 120.500 119.914 -0.029 0.000 2.649 223 V HA 0.412 4.518 4.120 -0.023 0.000 0.292 223 V C -0.245 175.763 176.094 -0.143 0.000 1.055 223 V CA -0.302 61.928 62.300 -0.117 0.000 1.023 223 V CB 1.401 33.075 31.823 -0.248 0.000 0.992 223 V HN 0.131 nan 8.190 nan 0.000 0.480 224 K N 2.315 122.592 120.400 -0.205 0.000 2.324 224 K HA 0.790 5.096 4.320 -0.023 0.000 0.253 224 K C -0.591 175.885 176.600 -0.206 0.000 0.932 224 K CA -0.207 55.955 56.287 -0.208 0.000 0.799 224 K CB 2.066 34.355 32.500 -0.352 0.000 1.154 224 K HN 0.709 nan 8.250 nan 0.000 0.425 225 S N 0.109 115.750 115.700 -0.098 0.000 2.625 225 S HA 0.630 5.086 4.470 -0.023 0.000 0.271 225 S C -1.184 173.469 174.600 0.089 0.000 1.161 225 S CA -0.702 57.436 58.200 -0.103 0.000 0.820 225 S CB 0.993 64.093 63.200 -0.166 0.000 1.137 225 S HN 0.677 nan 8.310 nan 0.000 0.470 226 T N 0.245 114.840 114.554 0.067 0.000 2.912 226 T HA 0.526 4.862 4.350 -0.023 0.000 0.280 226 T C 1.226 176.001 174.700 0.126 0.000 0.989 226 T CA -0.559 61.626 62.100 0.140 0.000 0.995 226 T CB 0.798 69.686 68.868 0.034 0.000 1.077 226 T HN 0.423 nan 8.240 nan 0.000 0.531 227 I N 0.710 121.362 120.570 0.136 0.000 2.394 227 I HA -0.033 4.123 4.170 -0.023 0.000 0.251 227 I C 2.308 178.488 176.117 0.104 0.000 1.136 227 I CA 1.406 62.786 61.300 0.135 0.000 1.425 227 I CB -0.635 37.461 38.000 0.160 0.000 1.079 227 I HN 0.817 nan 8.210 nan 0.000 0.425 228 E N -0.093 120.039 120.200 -0.112 0.000 2.047 228 E HA -0.214 4.122 4.350 -0.023 0.000 0.191 228 E C 1.684 178.326 176.600 0.069 0.000 0.987 228 E CA 1.402 57.726 56.400 -0.127 0.000 0.799 228 E CB -0.155 29.366 29.700 -0.298 0.000 0.752 228 E HN 0.457 nan 8.360 nan 0.000 0.449 229 D N 0.109 120.528 120.400 0.032 0.000 2.144 229 D HA -0.114 4.512 4.640 -0.023 0.000 0.199 229 D C 1.795 178.181 176.300 0.142 0.000 0.984 229 D CA 0.903 54.927 54.000 0.040 0.000 0.834 229 D CB 0.025 40.778 40.800 -0.078 0.000 0.955 229 D HN 0.057 nan 8.370 nan 0.000 0.465 230 M N 0.164 119.869 119.600 0.176 0.000 2.229 230 M HA 0.030 4.496 4.480 -0.023 0.000 0.264 230 M C 2.178 178.652 176.300 0.289 0.000 1.063 230 M CA 0.625 56.096 55.300 0.284 0.000 1.114 230 M CB -1.007 31.744 32.600 0.253 0.000 1.387 230 M HN -0.017 nan 8.290 nan 0.000 0.420 231 A N -0.225 122.744 122.820 0.249 0.000 1.933 231 A HA -0.180 4.126 4.320 -0.023 0.000 0.218 231 A C 2.379 180.040 177.584 0.128 0.000 1.175 231 A CA 1.737 53.890 52.037 0.194 0.000 0.628 231 A CB -0.658 18.509 19.000 0.278 0.000 0.814 231 A HN 0.459 nan 8.150 nan 0.000 0.444 232 R N -1.378 119.219 120.500 0.160 0.000 2.092 232 R HA -0.149 4.177 4.340 -0.023 0.000 0.231 232 R C 2.122 178.532 176.300 0.183 0.000 1.119 232 R CA 1.380 57.554 56.100 0.124 0.000 0.970 232 R CB -0.359 30.014 30.300 0.122 0.000 0.864 232 R HN 0.836 nan 8.270 nan 0.000 0.440 233 W N 0.422 121.742 121.300 0.033 0.000 2.355 233 W HA -0.201 4.446 4.660 -0.022 0.000 0.309 233 W C 1.397 177.860 176.519 -0.093 0.000 1.206 233 W CA 1.150 58.513 57.345 0.028 0.000 1.284 233 W CB -0.053 29.478 29.460 0.118 0.000 1.145 233 W HN -0.045 nan 8.180 nan 0.000 0.502 234 V N 1.508 121.370 119.914 -0.087 0.000 2.295 234 V HA -0.352 3.754 4.120 -0.023 0.000 0.246 234 V C 2.413 178.172 176.094 -0.558 0.000 1.049 234 V CA 2.317 64.340 62.300 -0.460 0.000 1.024 234 V CB -1.108 30.573 31.823 -0.236 0.000 0.648 234 V HN 0.260 nan 8.190 nan 0.000 0.447 235 Q N -0.130 119.496 119.800 -0.289 0.000 2.096 235 Q HA -0.204 4.122 4.340 -0.023 0.000 0.204 235 Q C 2.481 178.301 176.000 -0.300 0.000 0.982 235 Q CA 2.047 57.694 55.803 -0.260 0.000 0.850 235 Q CB -0.333 28.324 28.738 -0.136 0.000 0.901 235 Q HN 0.611 nan 8.270 nan 0.000 0.422 236 S N 0.911 116.456 115.700 -0.258 0.000 2.382 236 S HA -0.096 4.360 4.470 -0.023 0.000 0.228 236 S C 1.546 175.901 174.600 -0.408 0.000 1.027 236 S CA 1.012 59.068 58.200 -0.241 0.000 0.991 236 S CB -0.188 62.956 63.200 -0.093 0.000 0.823 236 S HN 0.378 nan 8.310 nan 0.000 0.469 237 N N 1.010 119.290 118.700 -0.699 0.000 2.354 237 N HA 0.137 4.863 4.740 -0.023 0.000 0.179 237 N C 1.612 176.625 175.510 -0.828 0.000 1.021 237 N CA 0.426 52.970 53.050 -0.844 0.000 0.887 237 N CB -0.122 37.615 38.487 -1.250 0.000 0.974 237 N HN 0.323 nan 8.380 nan 0.000 0.437 238 L N 0.651 121.355 121.223 -0.865 0.000 2.056 238 L HA -0.050 4.276 4.340 -0.023 0.000 0.207 238 L C 0.669 177.355 176.870 -0.307 0.000 1.078 238 L CA 1.200 55.703 54.840 -0.561 0.000 0.749 238 L CB 0.089 41.871 42.059 -0.462 0.000 0.901 238 L HN -0.063 nan 8.230 nan 0.000 0.433 239 K N -0.447 119.787 120.400 -0.277 0.000 2.842 239 K HA 0.196 4.502 4.320 -0.023 0.000 0.176 239 K C -1.848 174.659 176.600 -0.155 0.000 1.080 239 K CA -1.220 54.958 56.287 -0.181 0.000 0.954 239 K CB 1.359 33.770 32.500 -0.149 0.000 1.203 239 K HN -0.078 nan 8.250 nan 0.000 0.611 240 P HA -0.166 nan 4.420 nan 0.000 0.219 240 P C 1.088 178.344 177.300 -0.073 0.000 1.146 240 P CA 0.983 64.017 63.100 -0.110 0.000 0.808 240 P CB 0.272 31.913 31.700 -0.099 0.000 0.779 241 L N -0.277 120.903 121.223 -0.071 0.000 2.353 241 L HA -0.108 4.218 4.340 -0.023 0.000 0.220 241 L C 1.753 178.594 176.870 -0.048 0.000 1.133 241 L CA 1.182 55.990 54.840 -0.053 0.000 0.798 241 L CB -0.850 41.178 42.059 -0.053 0.000 0.922 241 L HN -0.079 nan 8.230 nan 0.000 0.445 242 D N -0.112 120.253 120.400 -0.057 0.000 2.348 242 D HA 0.116 4.742 4.640 -0.023 0.000 0.211 242 D C 0.683 176.961 176.300 -0.037 0.000 0.998 242 D CA 0.390 54.361 54.000 -0.049 0.000 0.873 242 D CB 0.223 40.988 40.800 -0.059 0.000 0.925 242 D HN 0.192 nan 8.370 nan 0.000 0.524 243 I N 2.115 122.664 120.570 -0.035 0.000 2.533 243 I HA -0.040 4.116 4.170 -0.023 0.000 0.284 243 I C 1.599 177.709 176.117 -0.012 0.000 1.109 243 I CA -0.111 61.178 61.300 -0.017 0.000 1.412 243 I CB 0.672 38.667 38.000 -0.009 0.000 1.396 243 I HN -0.194 nan 8.210 nan 0.000 0.543 244 N N 4.424 123.120 118.700 -0.007 0.000 2.142 244 N HA -0.094 4.632 4.740 -0.023 0.000 0.186 244 N C 0.227 175.734 175.510 -0.004 0.000 1.023 244 N CA 0.867 53.913 53.050 -0.007 0.000 0.852 244 N CB 0.012 38.495 38.487 -0.006 0.000 0.998 244 N HN 0.611 nan 8.380 nan 0.000 0.424 245 E N 1.856 122.057 120.200 0.001 0.000 2.292 245 E HA 0.008 4.344 4.350 -0.023 0.000 0.265 245 E C 0.669 177.271 176.600 0.003 0.000 1.093 245 E CA 0.033 56.435 56.400 0.002 0.000 0.922 245 E CB 0.754 30.458 29.700 0.007 0.000 1.001 245 E HN 0.221 nan 8.360 nan 0.000 0.444 246 K N 1.113 121.513 120.400 0.000 0.000 2.015 246 K HA -0.220 4.086 4.320 -0.023 0.000 0.216 246 K C 2.225 178.828 176.600 0.006 0.000 1.052 246 K CA 2.319 58.607 56.287 0.001 0.000 0.937 246 K CB -0.302 32.197 32.500 -0.001 0.000 0.719 246 K HN 0.553 nan 8.250 nan 0.000 0.446 247 T N 0.227 114.785 114.554 0.007 0.000 2.867 247 T HA -0.112 4.224 4.350 -0.023 0.000 0.268 247 T C 1.836 176.551 174.700 0.024 0.000 1.057 247 T CA 0.895 63.003 62.100 0.013 0.000 1.136 247 T CB -0.193 68.679 68.868 0.006 0.000 0.874 247 T HN 0.051 nan 8.240 nan 0.000 0.466 248 L N 1.233 122.471 121.223 0.025 0.000 2.072 248 L HA 0.099 4.425 4.340 -0.023 0.000 0.205 248 L C 2.766 179.660 176.870 0.041 0.000 1.079 248 L CA 1.765 56.632 54.840 0.045 0.000 0.752 248 L CB -1.096 40.993 42.059 0.050 0.000 0.906 248 L HN 0.407 nan 8.230 nan 0.000 0.436 249 Q N -0.910 118.902 119.800 0.020 0.000 2.050 249 Q HA -0.268 4.058 4.340 -0.023 0.000 0.202 249 Q C 2.126 178.132 176.000 0.010 0.000 0.980 249 Q CA 2.125 57.931 55.803 0.004 0.000 0.840 249 Q CB -0.136 28.598 28.738 -0.007 0.000 0.898 249 Q HN 0.675 nan 8.270 nan 0.000 0.424 250 Q N -0.613 119.198 119.800 0.018 0.000 2.119 250 Q HA -0.085 4.241 4.340 -0.023 0.000 0.201 250 Q C 2.078 178.108 176.000 0.050 0.000 0.972 250 Q CA 1.122 56.941 55.803 0.026 0.000 0.847 250 Q CB -0.208 28.546 28.738 0.027 0.000 0.903 250 Q HN 0.573 nan 8.270 nan 0.000 0.433 251 G N 1.042 109.879 108.800 0.062 0.000 2.422 251 G HA2 -0.233 3.713 3.960 -0.023 0.000 0.218 251 G HA3 -0.233 3.713 3.960 -0.023 0.000 0.218 251 G C 1.405 176.375 174.900 0.117 0.000 1.146 251 G CA 0.618 45.775 45.100 0.096 0.000 0.769 251 G HN 0.215 nan 8.290 nan 0.000 0.547 252 I N 0.254 120.875 120.570 0.085 0.000 2.179 252 I HA -0.219 3.937 4.170 -0.023 0.000 0.242 252 I C 3.052 179.202 176.117 0.056 0.000 1.088 252 I CA 1.262 62.600 61.300 0.064 0.000 1.357 252 I CB -0.249 37.734 38.000 -0.028 0.000 1.051 252 I HN 0.228 nan 8.210 nan 0.000 0.409 253 Q N 0.391 120.208 119.800 0.029 0.000 2.124 253 Q HA -0.180 4.146 4.340 -0.023 0.000 0.202 253 Q C 2.350 178.386 176.000 0.060 0.000 0.977 253 Q CA 1.357 57.170 55.803 0.018 0.000 0.850 253 Q CB -0.167 28.570 28.738 -0.002 0.000 0.901 253 Q HN 0.524 nan 8.270 nan 0.000 0.429 254 L N 0.064 121.347 121.223 0.101 0.000 2.131 254 L HA -0.142 4.184 4.340 -0.023 0.000 0.210 254 L C 2.389 179.414 176.870 0.258 0.000 1.092 254 L CA 0.785 55.723 54.840 0.163 0.000 0.759 254 L CB -0.497 41.666 42.059 0.173 0.000 0.903 254 L HN 0.211 nan 8.230 nan 0.000 0.435 255 A N -0.856 122.116 122.820 0.252 0.000 2.121 255 A HA -0.172 4.135 4.320 -0.023 0.000 0.218 255 A C 2.051 179.864 177.584 0.382 0.000 1.154 255 A CA 1.124 53.367 52.037 0.344 0.000 0.679 255 A CB -0.230 19.010 19.000 0.400 0.000 0.795 255 A HN 0.493 nan 8.150 nan 0.000 0.458 256 Q N -0.126 119.809 119.800 0.226 0.000 2.247 256 Q HA 0.189 4.515 4.340 -0.023 0.000 0.204 256 Q C -0.095 175.921 176.000 0.027 0.000 0.872 256 Q CA -0.315 55.559 55.803 0.117 0.000 0.951 256 Q CB 0.448 29.178 28.738 -0.012 0.000 1.099 256 Q HN 0.506 nan 8.270 nan 0.000 0.501 257 S N 0.858 116.555 115.700 -0.005 0.000 2.593 257 S HA 0.232 4.688 4.470 -0.023 0.000 0.269 257 S C 0.065 174.448 174.600 -0.361 0.000 1.334 257 S CA -0.176 57.865 58.200 -0.265 0.000 1.015 257 S CB 0.583 63.499 63.200 -0.473 0.000 0.912 257 S HN 0.225 nan 8.310 nan 0.000 0.541 258 R N 1.313 121.574 120.500 -0.398 0.000 2.204 258 R HA 0.246 4.572 4.340 -0.023 0.000 0.341 258 R C -0.385 175.713 176.300 -0.337 0.000 1.035 258 R CA -0.149 55.826 56.100 -0.208 0.000 0.887 258 R CB 0.355 30.554 30.300 -0.169 0.000 1.114 258 R HN 0.672 nan 8.270 nan 0.000 0.473 259 Y N 0.656 120.952 120.300 -0.007 0.000 2.476 259 Y HA 0.117 4.653 4.550 -0.023 0.000 0.283 259 Y C 0.098 175.642 175.900 -0.593 0.000 1.109 259 Y CA 0.344 58.268 58.100 -0.292 0.000 1.246 259 Y CB 0.480 38.792 38.460 -0.245 0.000 1.068 259 Y HN 0.461 nan 8.280 nan 0.000 0.552 260 W N -0.580 120.882 121.300 0.269 0.000 3.167 260 W HA 0.541 5.187 4.660 -0.023 0.000 0.324 260 W C -0.966 175.654 176.519 0.170 0.000 1.230 260 W CA -1.037 56.425 57.345 0.195 0.000 1.184 260 W CB 1.055 30.619 29.460 0.173 0.000 1.414 260 W HN -0.477 nan 8.180 nan 0.000 0.551 261 Q N 0.961 120.946 119.800 0.308 0.000 2.356 261 Q HA 0.735 5.061 4.340 -0.023 0.000 0.270 261 Q C -1.265 174.754 176.000 0.032 0.000 1.058 261 Q CA -0.470 55.356 55.803 0.039 0.000 0.802 261 Q CB 2.285 30.984 28.738 -0.066 0.000 1.303 261 Q HN 0.484 nan 8.270 nan 0.000 0.444 262 T N 2.675 117.195 114.554 -0.056 0.000 2.985 262 T HA 0.548 4.884 4.350 -0.023 0.000 0.315 262 T C 0.162 174.808 174.700 -0.089 0.000 1.001 262 T CA 0.095 62.173 62.100 -0.036 0.000 1.016 262 T CB 1.116 69.984 68.868 -0.000 0.000 0.993 262 T HN 1.021 nan 8.240 nan 0.000 0.454 263 G N 3.892 112.640 108.800 -0.087 0.000 2.611 263 G HA2 -0.302 3.644 3.960 -0.023 0.000 0.301 263 G HA3 -0.302 3.644 3.960 -0.023 0.000 0.301 263 G C 0.447 175.258 174.900 -0.149 0.000 1.233 263 G CA 0.592 45.638 45.100 -0.091 0.000 0.993 263 G HN 0.625 nan 8.290 nan 0.000 0.553 264 D N 0.778 121.103 120.400 -0.124 0.000 2.355 264 D HA 0.122 4.748 4.640 -0.023 0.000 0.218 264 D C 1.376 177.562 176.300 -0.190 0.000 1.004 264 D CA 0.494 54.414 54.000 -0.133 0.000 0.880 264 D CB 0.087 40.848 40.800 -0.065 0.000 0.911 264 D HN 0.345 nan 8.370 nan 0.000 0.528 265 M N 0.550 120.036 119.600 -0.191 0.000 2.367 265 M HA 0.266 4.732 4.480 -0.023 0.000 0.339 265 M C -1.427 174.713 176.300 -0.266 0.000 1.177 265 M CA -0.426 54.819 55.300 -0.091 0.000 1.068 265 M CB 1.169 33.810 32.600 0.069 0.000 1.602 265 M HN -0.215 nan 8.290 nan 0.000 0.457 266 Y N 1.478 121.886 120.300 0.180 0.000 2.446 266 Y HA 0.400 4.936 4.550 -0.023 0.000 0.345 266 Y C -0.343 175.714 175.900 0.262 0.000 0.984 266 Y CA -0.732 57.485 58.100 0.194 0.000 1.058 266 Y CB 1.605 40.144 38.460 0.133 0.000 1.220 266 Y HN 0.578 nan 8.280 nan 0.000 0.455 267 Q N 1.681 121.761 119.800 0.467 0.000 2.278 267 Q HA 0.603 4.929 4.340 -0.023 0.000 0.257 267 Q C -0.072 176.229 176.000 0.501 0.000 0.928 267 Q CA -0.238 55.847 55.803 0.470 0.000 0.932 267 Q CB 1.302 30.340 28.738 0.502 0.000 1.221 267 Q HN 0.896 nan 8.270 nan 0.000 0.434 268 G N 2.770 111.838 108.800 0.445 0.000 2.782 268 G HA2 0.510 4.456 3.960 -0.023 0.000 0.201 268 G HA3 0.510 4.456 3.960 -0.023 0.000 0.201 268 G C -0.975 174.115 174.900 0.317 0.000 1.374 268 G CA -0.812 44.577 45.100 0.481 0.000 1.039 268 G HN 0.584 nan 8.290 nan 0.000 0.576 269 L N 1.028 122.405 121.223 0.257 0.000 2.272 269 L HA 0.484 4.810 4.340 -0.023 0.000 0.284 269 L C 1.269 178.189 176.870 0.083 0.000 1.045 269 L CA 0.341 55.196 54.840 0.025 0.000 0.842 269 L CB 0.632 42.691 42.059 0.000 0.000 1.224 269 L HN 1.043 nan 8.230 nan 0.000 0.430 270 G N 2.036 110.858 108.800 0.036 0.000 4.526 270 G HA2 -0.299 3.647 3.960 -0.023 0.000 0.217 270 G HA3 -0.299 3.647 3.960 -0.023 0.000 0.217 270 G C -0.002 174.939 174.900 0.068 0.000 1.428 270 G CA -0.208 44.904 45.100 0.020 0.000 0.928 270 G HN 0.498 nan 8.290 nan 0.000 0.639 271 W N 2.275 123.696 121.300 0.201 0.000 2.112 271 W HA 0.572 5.219 4.660 -0.023 0.000 0.349 271 W C 0.875 177.530 176.519 0.226 0.000 1.289 271 W CA -0.027 57.427 57.345 0.181 0.000 1.256 271 W CB 0.366 29.901 29.460 0.124 0.000 1.148 271 W HN 0.369 nan 8.180 nan 0.000 0.590 272 E N 1.101 121.634 120.200 0.555 0.000 2.288 272 E HA 0.590 4.926 4.350 -0.023 0.000 0.268 272 E C -0.937 175.955 176.600 0.487 0.000 0.885 272 E CA -1.160 55.536 56.400 0.493 0.000 0.767 272 E CB 1.880 31.861 29.700 0.469 0.000 1.220 272 E HN 0.166 nan 8.360 nan 0.000 0.427 273 M N 1.749 121.592 119.600 0.405 0.000 2.531 273 M HA 0.472 4.938 4.480 -0.023 0.000 0.286 273 M C -1.599 174.925 176.300 0.374 0.000 1.232 273 M CA -0.349 55.130 55.300 0.299 0.000 0.877 273 M CB 1.793 34.501 32.600 0.179 0.000 1.726 273 M HN 0.309 nan 8.290 nan 0.000 0.463 274 L N 0.347 121.756 121.223 0.310 0.000 2.350 274 L HA 0.584 4.910 4.340 -0.023 0.000 0.260 274 L C -0.731 176.318 176.870 0.299 0.000 1.015 274 L CA -0.679 54.352 54.840 0.318 0.000 0.821 274 L CB 1.843 43.997 42.059 0.160 0.000 1.370 274 L HN 0.555 nan 8.230 nan 0.000 0.416 275 D N 0.630 121.199 120.400 0.282 0.000 2.382 275 D HA 0.029 4.655 4.640 -0.023 0.000 0.245 275 D C -1.018 175.432 176.300 0.252 0.000 1.120 275 D CA 0.140 54.266 54.000 0.210 0.000 0.890 275 D CB 1.250 42.143 40.800 0.154 0.000 1.201 275 D HN 0.346 nan 8.370 nan 0.000 0.433 276 W N 4.228 125.580 121.300 0.088 0.000 2.520 276 W HA 0.291 4.937 4.660 -0.023 0.000 0.323 276 W C -2.340 174.226 176.519 0.078 0.000 1.062 276 W CA -1.858 55.555 57.345 0.114 0.000 1.215 276 W CB 1.361 30.905 29.460 0.140 0.000 1.340 276 W HN 0.226 nan 8.180 nan 0.000 0.516 277 P HA 0.140 nan 4.420 nan 0.000 0.271 277 P C -0.650 176.307 177.300 -0.571 0.000 1.218 277 P CA 0.087 62.342 63.100 -1.409 0.000 0.780 277 P CB 1.594 32.652 31.700 -1.070 0.000 0.901 278 V N -0.660 118.967 119.914 -0.478 0.000 2.715 278 V HA 0.460 4.566 4.120 -0.023 0.000 0.310 278 V C 0.100 176.013 176.094 -0.301 0.000 1.054 278 V CA -1.231 60.936 62.300 -0.222 0.000 0.928 278 V CB 1.481 33.221 31.823 -0.138 0.000 1.007 278 V HN 0.691 nan 8.190 nan 0.000 0.437 279 N N 3.396 121.913 118.700 -0.306 0.000 2.430 279 N HA 0.269 4.995 4.740 -0.023 0.000 0.265 279 N C -1.784 173.399 175.510 -0.544 0.000 1.100 279 N CA -1.441 51.382 53.050 -0.377 0.000 0.961 279 N CB 1.812 40.144 38.487 -0.260 0.000 1.075 279 N HN 0.456 nan 8.380 nan 0.000 0.478 280 P HA -0.150 nan 4.420 nan 0.000 0.217 280 P C 0.383 177.371 177.300 -0.519 0.000 1.148 280 P CA 1.006 63.514 63.100 -0.987 0.000 0.828 280 P CB 0.240 31.130 31.700 -1.350 0.000 0.783 281 D N -1.419 118.744 120.400 -0.394 0.000 2.178 281 D HA -0.067 4.559 4.640 -0.023 0.000 0.202 281 D C 1.867 178.046 176.300 -0.202 0.000 0.974 281 D CA 1.023 54.873 54.000 -0.250 0.000 0.841 281 D CB -0.389 40.290 40.800 -0.201 0.000 0.953 281 D HN 0.064 nan 8.370 nan 0.000 0.478 282 S N 0.052 115.619 115.700 -0.222 0.000 2.419 282 S HA -0.095 4.361 4.470 -0.023 0.000 0.233 282 S C 2.079 176.595 174.600 -0.139 0.000 1.016 282 S CA 0.754 58.856 58.200 -0.163 0.000 0.974 282 S CB -0.034 63.068 63.200 -0.164 0.000 0.786 282 S HN 0.482 nan 8.310 nan 0.000 0.492 283 I N -1.374 119.078 120.570 -0.197 0.000 3.132 283 I HA 0.282 4.438 4.170 -0.023 0.000 0.255 283 I C 0.953 177.031 176.117 -0.065 0.000 1.118 283 I CA -0.073 61.161 61.300 -0.110 0.000 1.463 283 I CB -0.547 37.316 38.000 -0.228 0.000 1.356 283 I HN 0.045 nan 8.210 nan 0.000 0.463 289 N N 3.053 121.719 118.700 -0.056 0.000 2.383 289 N HA -0.034 4.692 4.740 -0.023 0.000 0.192 289 N C 1.017 176.513 175.510 -0.023 0.000 1.141 289 N CA -0.111 52.912 53.050 -0.045 0.000 0.851 289 N CB 0.305 38.768 38.487 -0.040 0.000 0.976 289 N HN 0.395 nan 8.380 nan 0.000 0.465 290 K N 0.321 120.709 120.400 -0.021 0.000 2.362 290 K HA 0.085 4.391 4.320 -0.023 0.000 0.200 290 K C 0.017 176.614 176.600 -0.004 0.000 1.046 290 K CA 0.484 56.766 56.287 -0.009 0.000 0.952 290 K CB 0.207 32.701 32.500 -0.010 0.000 0.753 290 K HN 0.085 nan 8.250 nan 0.000 0.466 291 I N 1.337 121.902 120.570 -0.009 0.000 2.306 291 I HA 0.102 4.258 4.170 -0.023 0.000 0.288 291 I C 0.828 176.950 176.117 0.009 0.000 1.036 291 I CA -0.166 61.134 61.300 0.001 0.000 1.221 291 I CB 0.832 38.831 38.000 -0.003 0.000 1.385 291 I HN 0.027 nan 8.210 nan 0.000 0.472 292 A N 7.219 130.051 122.820 0.020 0.000 2.216 292 A HA 0.083 4.389 4.320 -0.023 0.000 0.214 292 A C 0.761 178.375 177.584 0.050 0.000 1.160 292 A CA 0.824 52.880 52.037 0.032 0.000 0.725 292 A CB 0.016 19.035 19.000 0.031 0.000 0.784 292 A HN 0.692 nan 8.150 nan 0.000 0.472 293 L N -2.279 118.974 121.223 0.050 0.000 2.905 293 L HA 0.572 4.898 4.340 -0.023 0.000 0.260 293 L C -1.546 175.363 176.870 0.065 0.000 0.933 293 L CA -0.409 54.475 54.840 0.074 0.000 1.034 293 L CB 1.296 43.409 42.059 0.090 0.000 1.550 293 L HN 0.044 nan 8.230 nan 0.000 0.480 294 A N 4.304 127.161 122.820 0.061 0.000 2.363 294 A HA 0.864 5.170 4.320 -0.023 0.000 0.296 294 A C -0.218 177.394 177.584 0.047 0.000 1.237 294 A CA 0.073 52.134 52.037 0.040 0.000 0.773 294 A CB 1.343 20.348 19.000 0.009 0.000 1.153 294 A HN 1.043 nan 8.150 nan 0.000 0.473 295 A N 3.235 126.086 122.820 0.053 0.000 2.328 295 A HA 0.723 5.029 4.320 -0.023 0.000 0.284 295 A C 0.304 177.818 177.584 -0.117 0.000 1.160 295 A CA -0.303 51.727 52.037 -0.011 0.000 0.818 295 A CB 0.305 19.338 19.000 0.055 0.000 1.087 295 A HN 0.801 nan 8.150 nan 0.000 0.504 296 R N 2.702 123.098 120.500 -0.173 0.000 2.575 296 R HA 0.432 4.758 4.340 -0.023 0.000 0.293 296 R C -3.050 173.123 176.300 -0.213 0.000 0.983 296 R CA -1.794 54.215 56.100 -0.151 0.000 0.887 296 R CB 2.097 32.352 30.300 -0.076 0.000 1.184 296 R HN 0.415 nan 8.270 nan 0.000 0.445 297 P HA 0.015 nan 4.420 nan 0.000 0.271 297 P C -0.728 176.514 177.300 -0.097 0.000 1.216 297 P CA -0.351 62.640 63.100 -0.182 0.000 0.776 297 P CB 0.799 32.423 31.700 -0.127 0.000 0.881 298 V N -0.044 119.830 119.914 -0.066 0.000 2.864 298 V HA 0.613 4.719 4.120 -0.023 0.000 0.314 298 V C -0.380 175.824 176.094 0.184 0.000 1.073 298 V CA -1.108 61.232 62.300 0.067 0.000 0.956 298 V CB 2.105 33.966 31.823 0.064 0.000 1.023 298 V HN 0.339 nan 8.190 nan 0.000 0.435 299 K N 2.211 122.761 120.400 0.249 0.000 2.206 299 K HA 0.796 5.102 4.320 -0.023 0.000 0.264 299 K C -0.116 176.685 176.600 0.335 0.000 0.967 299 K CA -0.358 56.067 56.287 0.230 0.000 0.844 299 K CB 1.680 34.258 32.500 0.129 0.000 1.099 299 K HN 1.193 nan 8.250 nan 0.000 0.441 300 A N 4.979 127.959 122.820 0.267 0.000 2.388 300 A HA 0.358 4.664 4.320 -0.023 0.000 0.257 300 A C -0.158 177.375 177.584 -0.084 0.000 1.095 300 A CA -0.518 51.491 52.037 -0.047 0.000 0.791 300 A CB 0.077 19.005 19.000 -0.120 0.000 1.029 300 A HN 0.804 nan 8.150 nan 0.000 0.489 301 I N 2.478 122.927 120.570 -0.202 0.000 2.306 301 I HA 0.218 4.374 4.170 -0.023 0.000 0.288 301 I C -0.296 175.726 176.117 -0.158 0.000 1.036 301 I CA 0.088 61.321 61.300 -0.112 0.000 1.221 301 I CB 1.176 39.126 38.000 -0.084 0.000 1.385 301 I HN 0.535 nan 8.210 nan 0.000 0.472 302 T N 6.517 121.014 114.554 -0.096 0.000 2.842 302 T HA 0.418 4.754 4.350 -0.023 0.000 0.308 302 T C -1.659 173.007 174.700 -0.056 0.000 1.041 302 T CA -0.960 61.091 62.100 -0.082 0.000 0.964 302 T CB 1.003 69.841 68.868 -0.050 0.000 0.972 302 T HN 0.465 nan 8.240 nan 0.000 0.460 303 P HA 0.510 nan 4.420 nan 0.000 0.279 303 P C -3.024 174.200 177.300 -0.128 0.000 1.276 303 P CA -1.942 61.108 63.100 -0.082 0.000 0.801 303 P CB -0.050 31.615 31.700 -0.058 0.000 1.127 304 P HA 0.077 nan 4.420 nan 0.000 0.266 304 P C -0.340 176.806 177.300 -0.256 0.000 1.195 304 P CA 0.380 63.299 63.100 -0.301 0.000 0.768 304 P CB -0.040 31.350 31.700 -0.517 0.000 0.838 305 T N 5.423 119.823 114.554 -0.258 0.000 2.761 305 T HA 0.242 4.578 4.350 -0.023 0.000 0.296 305 T C -2.126 172.440 174.700 -0.224 0.000 0.934 305 T CA -1.043 60.933 62.100 -0.206 0.000 1.091 305 T CB -0.136 68.610 68.868 -0.204 0.000 0.896 305 T HN 0.271 nan 8.240 nan 0.000 0.515 306 P HA 0.156 nan 4.420 nan 0.000 0.268 306 P C -0.459 176.761 177.300 -0.133 0.000 1.208 306 P CA -0.394 62.623 63.100 -0.138 0.000 0.777 306 P CB 0.326 31.970 31.700 -0.094 0.000 0.875 307 A N 2.596 125.351 122.820 -0.108 0.000 2.592 307 A HA 0.025 4.331 4.320 -0.023 0.000 0.250 307 A C 0.159 177.683 177.584 -0.100 0.000 1.017 307 A CA 0.341 52.319 52.037 -0.098 0.000 0.794 307 A CB -0.836 18.122 19.000 -0.070 0.000 0.917 307 A HN 0.366 nan 8.150 nan 0.000 0.515 308 V N 5.869 125.713 119.914 -0.116 0.000 2.406 308 V HA 0.141 4.247 4.120 -0.023 0.000 0.272 308 V C 1.488 177.537 176.094 -0.075 0.000 1.043 308 V CA -0.288 61.951 62.300 -0.101 0.000 0.915 308 V CB 0.938 32.681 31.823 -0.133 0.000 0.988 308 V HN 1.053 nan 8.190 nan 0.000 0.466 309 R N 3.530 123.996 120.500 -0.055 0.000 2.120 309 R HA -0.027 4.299 4.340 -0.023 0.000 0.234 309 R C 1.317 177.603 176.300 -0.023 0.000 1.123 309 R CA 1.297 57.368 56.100 -0.047 0.000 0.975 309 R CB -0.051 30.224 30.300 -0.042 0.000 0.866 309 R HN 0.741 nan 8.270 nan 0.000 0.446 310 A N 1.456 124.290 122.820 0.023 0.000 3.091 310 A HA 0.269 4.575 4.320 -0.023 0.000 0.264 310 A C -0.550 177.130 177.584 0.160 0.000 1.673 310 A CA -0.026 52.084 52.037 0.122 0.000 1.362 310 A CB 0.069 19.155 19.000 0.143 0.000 1.137 310 A HN 0.054 nan 8.150 nan 0.000 0.617 311 S N 0.280 116.034 115.700 0.091 0.000 2.599 311 S HA 0.571 5.027 4.470 -0.023 0.000 0.287 311 S C -1.029 173.630 174.600 0.099 0.000 1.105 311 S CA -0.605 57.662 58.200 0.111 0.000 0.899 311 S CB 1.290 64.470 63.200 -0.033 0.000 1.100 311 S HN 0.681 nan 8.310 nan 0.000 0.482 312 W N 3.388 124.684 121.300 -0.006 0.000 2.291 312 W HA 0.582 5.228 4.660 -0.024 0.000 0.312 312 W C -1.916 174.440 176.519 -0.272 0.000 1.061 312 W CA -0.550 56.729 57.345 -0.109 0.000 1.296 312 W CB 0.608 30.126 29.460 0.096 0.000 1.223 312 W HN 0.340 nan 8.180 nan 0.000 0.421 313 V N 7.656 127.128 119.914 -0.737 0.000 2.435 313 V HA 0.416 4.522 4.120 -0.023 0.000 0.290 313 V C -0.026 175.638 176.094 -0.717 0.000 1.030 313 V CA -0.298 61.512 62.300 -0.816 0.000 0.881 313 V CB 1.244 32.039 31.823 -1.713 0.000 0.983 313 V HN 0.677 nan 8.190 nan 0.000 0.445 314 H N 2.557 121.523 119.070 -0.173 0.000 2.981 314 H HA 0.901 5.444 4.556 -0.023 0.000 0.327 314 H C -1.270 174.268 175.328 0.349 0.000 1.342 314 H CA -1.297 54.756 56.048 0.008 0.000 1.123 314 H CB 2.246 32.046 29.762 0.064 0.000 1.851 314 H HN 0.435 nan 8.280 nan 0.000 0.531 315 K N 0.959 121.414 120.400 0.092 0.000 2.570 315 K HA 0.312 4.618 4.320 -0.023 0.000 0.256 315 K C -1.598 175.040 176.600 0.064 0.000 0.939 315 K CA -0.314 55.988 56.287 0.025 0.000 0.833 315 K CB 2.686 35.196 32.500 0.016 0.000 1.318 315 K HN 0.804 nan 8.250 nan 0.000 0.433 316 T N 1.189 115.817 114.554 0.123 0.000 2.952 316 T HA 0.908 5.244 4.350 -0.023 0.000 0.286 316 T C -0.588 174.204 174.700 0.154 0.000 1.024 316 T CA -0.061 62.191 62.100 0.253 0.000 1.029 316 T CB 1.030 70.023 68.868 0.209 0.000 1.094 316 T HN 0.727 nan 8.240 nan 0.000 0.515 317 G N 0.304 109.200 108.800 0.161 0.000 2.673 317 G HA2 0.740 4.686 3.960 -0.023 0.000 0.292 317 G HA3 0.740 4.686 3.960 -0.023 0.000 0.292 317 G C -1.635 173.352 174.900 0.146 0.000 1.450 317 G CA -0.090 45.103 45.100 0.155 0.000 0.837 317 G HN 1.020 nan 8.290 nan 0.000 0.505 318 A N -0.163 122.743 122.820 0.142 0.000 2.610 318 A HA 1.003 5.309 4.320 -0.023 0.000 0.291 318 A C -0.084 177.589 177.584 0.149 0.000 1.086 318 A CA 0.186 52.316 52.037 0.154 0.000 0.677 318 A CB 1.608 20.666 19.000 0.097 0.000 1.278 318 A HN 2.057 nan 8.150 nan 0.000 0.414 319 T N -2.545 112.132 114.554 0.205 0.000 2.742 319 T HA 0.623 4.959 4.350 -0.023 0.000 0.282 319 T C 1.262 176.076 174.700 0.189 0.000 1.025 319 T CA 0.169 62.369 62.100 0.166 0.000 1.020 319 T CB 1.001 70.006 68.868 0.229 0.000 1.317 319 T HN 1.685 nan 8.240 nan 0.000 0.538 320 G N -0.369 108.524 108.800 0.156 0.000 2.450 320 G HA2 0.167 4.113 3.960 -0.023 0.000 0.220 320 G HA3 0.167 4.113 3.960 -0.023 0.000 0.220 320 G C 1.112 176.111 174.900 0.166 0.000 1.130 320 G CA 0.635 45.816 45.100 0.134 0.000 0.760 320 G HN 1.212 nan 8.290 nan 0.000 0.557 321 G N -1.384 107.566 108.800 0.251 0.000 3.377 321 G HA2 0.490 4.436 3.960 -0.023 0.000 0.257 321 G HA3 0.490 4.436 3.960 -0.023 0.000 0.257 321 G C -0.437 174.470 174.900 0.012 0.000 1.038 321 G CA -0.461 44.712 45.100 0.122 0.000 0.809 321 G HN 0.182 nan 8.290 nan 0.000 0.526 322 F N -0.539 119.544 119.950 0.221 0.000 2.613 322 F HA 0.730 5.243 4.527 -0.024 0.000 0.314 322 F C 0.321 176.262 175.800 0.234 0.000 1.075 322 F CA -1.080 57.090 58.000 0.283 0.000 0.945 322 F CB 2.414 41.602 39.000 0.314 0.000 1.310 322 F HN 0.027 nan 8.300 nan 0.000 0.467 323 G N 0.521 109.595 108.800 0.456 0.000 2.732 323 G HA2 0.579 4.525 3.960 -0.023 0.000 0.295 323 G HA3 0.579 4.525 3.960 -0.023 0.000 0.295 323 G C -1.648 173.418 174.900 0.276 0.000 1.456 323 G CA -0.747 44.505 45.100 0.253 0.000 1.050 323 G HN 0.761 nan 8.290 nan 0.000 0.525 324 S N 0.578 116.411 115.700 0.221 0.000 2.632 324 S HA 0.856 5.312 4.470 -0.023 0.000 0.289 324 S C -1.547 173.235 174.600 0.303 0.000 1.115 324 S CA -1.003 57.345 58.200 0.247 0.000 0.889 324 S CB 2.475 65.812 63.200 0.229 0.000 1.116 324 S HN 1.163 nan 8.310 nan 0.000 0.486 325 Y N 0.052 120.445 120.300 0.155 0.000 2.480 325 Y HA 0.629 5.165 4.550 -0.024 0.000 0.329 325 Y C -1.977 174.056 175.900 0.221 0.000 1.127 325 Y CA -0.834 57.370 58.100 0.173 0.000 1.037 325 Y CB 1.559 40.122 38.460 0.171 0.000 1.320 325 Y HN 0.791 nan 8.280 nan 0.000 0.446 326 V N 4.368 124.068 119.914 -0.357 0.000 2.709 326 V HA 0.988 5.094 4.120 -0.023 0.000 0.308 326 V C -0.894 174.941 176.094 -0.431 0.000 1.062 326 V CA -0.258 61.949 62.300 -0.155 0.000 0.901 326 V CB 1.598 33.576 31.823 0.258 0.000 1.003 326 V HN 1.013 nan 8.190 nan 0.000 0.425 327 A N 4.430 127.044 122.820 -0.343 0.000 2.547 327 A HA 1.013 5.319 4.320 -0.023 0.000 0.297 327 A C -1.344 175.939 177.584 -0.502 0.000 1.056 327 A CA -0.498 51.170 52.037 -0.615 0.000 0.688 327 A CB 1.752 20.242 19.000 -0.851 0.000 1.282 327 A HN 1.421 nan 8.150 nan 0.000 0.400 328 F N -0.731 118.749 119.950 -0.783 0.000 2.668 328 F HA 0.845 5.358 4.527 -0.024 0.000 0.309 328 F C -1.350 174.068 175.800 -0.637 0.000 1.117 328 F CA -1.252 56.367 58.000 -0.636 0.000 0.951 328 F CB 1.347 40.038 39.000 -0.515 0.000 1.323 328 F HN 0.305 nan 8.300 nan 0.000 0.451 329 I N 2.443 122.820 120.570 -0.321 0.000 2.466 329 I HA 0.320 4.476 4.170 -0.023 0.000 0.279 329 I C -2.134 173.867 176.117 -0.195 0.000 1.033 329 I CA -1.864 59.202 61.300 -0.390 0.000 1.123 329 I CB 1.876 39.475 38.000 -0.668 0.000 1.237 329 I HN 0.390 nan 8.210 nan 0.000 0.460 330 P HA -0.238 nan 4.420 nan 0.000 0.216 330 P C 1.421 178.658 177.300 -0.106 0.000 1.157 330 P CA 1.294 64.352 63.100 -0.070 0.000 0.880 330 P CB 0.297 31.969 31.700 -0.047 0.000 0.791 331 E N -0.386 119.753 120.200 -0.102 0.000 2.209 331 E HA -0.216 4.120 4.350 -0.023 0.000 0.196 331 E C 0.997 177.543 176.600 -0.089 0.000 0.993 331 E CA 1.048 57.406 56.400 -0.071 0.000 0.819 331 E CB -0.049 29.643 29.700 -0.014 0.000 0.745 331 E HN 0.095 nan 8.360 nan 0.000 0.477 332 K N -0.001 120.309 120.400 -0.150 0.000 2.374 332 K HA 0.079 4.385 4.320 -0.023 0.000 0.202 332 K C -0.297 176.205 176.600 -0.162 0.000 1.040 332 K CA 0.168 56.368 56.287 -0.145 0.000 1.085 332 K CB 0.705 33.096 32.500 -0.182 0.000 0.873 332 K HN 0.136 nan 8.250 nan 0.000 0.539 333 E N 0.923 121.027 120.200 -0.160 0.000 2.360 333 E HA -0.228 4.108 4.350 -0.023 0.000 0.238 333 E C -0.714 175.789 176.600 -0.161 0.000 1.186 333 E CA 0.235 56.536 56.400 -0.165 0.000 0.719 333 E CB -1.332 28.266 29.700 -0.170 0.000 1.236 333 E HN 0.049 nan 8.360 nan 0.000 0.386 334 L N -0.213 120.917 121.223 -0.155 0.000 2.362 334 L HA 0.828 5.154 4.340 -0.023 0.000 0.271 334 L C 0.225 177.020 176.870 -0.125 0.000 1.002 334 L CA 0.257 55.029 54.840 -0.114 0.000 0.818 334 L CB 2.081 44.061 42.059 -0.133 0.000 1.298 334 L HN 0.081 nan 8.230 nan 0.000 0.420 335 G N 3.866 112.622 108.800 -0.074 0.000 2.601 335 G HA2 0.584 4.530 3.960 -0.023 0.000 0.291 335 G HA3 0.584 4.530 3.960 -0.023 0.000 0.291 335 G C -2.251 172.637 174.900 -0.019 0.000 1.456 335 G CA -0.412 44.642 45.100 -0.076 0.000 0.804 335 G HN 0.769 nan 8.290 nan 0.000 0.499 336 I N -0.309 120.255 120.570 -0.011 0.000 2.913 336 I HA 0.715 4.871 4.170 -0.023 0.000 0.302 336 I C -1.373 174.804 176.117 0.099 0.000 1.246 336 I CA -1.050 60.292 61.300 0.070 0.000 1.010 336 I CB 2.374 40.436 38.000 0.103 0.000 1.259 336 I HN 0.417 nan 8.210 nan 0.000 0.434 337 V N 6.816 126.826 119.914 0.160 0.000 2.686 337 V HA 0.536 4.642 4.120 -0.023 0.000 0.306 337 V C -0.647 175.574 176.094 0.211 0.000 1.065 337 V CA -0.447 61.963 62.300 0.182 0.000 0.894 337 V CB 1.969 33.912 31.823 0.199 0.000 1.004 337 V HN 0.636 nan 8.190 nan 0.000 0.424 338 M N 6.074 125.809 119.600 0.225 0.000 2.204 338 M HA 0.626 5.092 4.480 -0.023 0.000 0.293 338 M C -1.450 174.941 176.300 0.152 0.000 0.994 338 M CA -0.201 55.230 55.300 0.219 0.000 0.925 338 M CB 2.066 34.845 32.600 0.299 0.000 1.577 338 M HN 0.370 nan 8.290 nan 0.000 0.439 339 L N 2.803 124.014 121.223 -0.020 0.000 2.356 339 L HA 0.974 5.300 4.340 -0.023 0.000 0.277 339 L C -0.510 176.196 176.870 -0.275 0.000 0.996 339 L CA -0.696 53.991 54.840 -0.255 0.000 0.822 339 L CB 1.883 43.465 42.059 -0.795 0.000 1.256 339 L HN 0.808 nan 8.230 nan 0.000 0.413 340 A N 1.945 124.864 122.820 0.166 0.000 2.454 340 A HA 0.624 4.930 4.320 -0.023 0.000 0.302 340 A C -0.441 177.497 177.584 0.591 0.000 1.079 340 A CA -0.738 51.528 52.037 0.383 0.000 0.731 340 A CB 1.295 20.529 19.000 0.390 0.000 1.299 340 A HN 0.754 nan 8.150 nan 0.000 0.413 341 N N 1.160 120.151 118.700 0.485 0.000 2.758 341 N HA 0.202 4.928 4.740 -0.023 0.000 0.293 341 N C -0.558 174.957 175.510 0.008 0.000 1.273 341 N CA -0.142 52.904 53.050 -0.007 0.000 1.022 341 N CB 0.264 38.677 38.487 -0.124 0.000 1.334 341 N HN 0.605 nan 8.380 nan 0.000 0.519 342 K N 0.251 120.751 120.400 0.168 0.000 2.557 342 K HA 0.214 4.520 4.320 -0.023 0.000 0.257 342 K C -1.786 175.007 176.600 0.321 0.000 0.933 342 K CA -0.678 55.731 56.287 0.203 0.000 0.820 342 K CB 1.322 33.935 32.500 0.189 0.000 1.330 342 K HN 0.030 nan 8.250 nan 0.000 0.432 343 N N 3.577 122.426 118.700 0.248 0.000 2.408 343 N HA 0.181 4.907 4.740 -0.023 0.000 0.257 343 N C -1.501 174.145 175.510 0.227 0.000 1.064 343 N CA 0.044 53.220 53.050 0.211 0.000 0.952 343 N CB 0.196 38.772 38.487 0.149 0.000 1.093 343 N HN 0.473 nan 8.380 nan 0.000 0.490 344 Y N 1.325 121.674 120.300 0.081 0.000 2.602 344 Y HA 0.747 5.282 4.550 -0.024 0.000 0.342 344 Y C -2.704 173.220 175.900 0.039 0.000 1.029 344 Y CA -3.249 54.883 58.100 0.052 0.000 1.080 344 Y CB -0.404 38.081 38.460 0.042 0.000 1.284 344 Y HN 0.348 nan 8.280 nan 0.000 0.485 345 P HA -0.006 nan 4.420 nan 0.000 0.260 345 P C 0.191 177.388 177.300 -0.172 0.000 1.172 345 P CA 0.483 63.556 63.100 -0.045 0.000 0.760 345 P CB 0.661 32.384 31.700 0.039 0.000 0.773 346 N N 4.761 123.359 118.700 -0.169 0.000 2.149 346 N HA -0.128 4.598 4.740 -0.023 0.000 0.188 346 N C -0.869 174.546 175.510 -0.159 0.000 1.019 346 N CA 1.724 54.657 53.050 -0.196 0.000 0.857 346 N CB -1.672 36.734 38.487 -0.135 0.000 0.997 346 N HN 0.447 nan 8.380 nan 0.000 0.426 347 P HA -0.064 nan 4.420 nan 0.000 0.216 347 P C 1.098 178.379 177.300 -0.032 0.000 1.150 347 P CA 1.442 64.506 63.100 -0.060 0.000 0.837 347 P CB -0.035 31.643 31.700 -0.037 0.000 0.786 348 A N -0.254 122.575 122.820 0.015 0.000 1.930 348 A HA -0.204 4.102 4.320 -0.023 0.000 0.217 348 A C 2.208 179.862 177.584 0.117 0.000 1.175 348 A CA 1.395 53.492 52.037 0.101 0.000 0.627 348 A CB -0.912 18.226 19.000 0.230 0.000 0.815 348 A HN 0.087 nan 8.150 nan 0.000 0.443 349 R N -0.719 119.792 120.500 0.018 0.000 2.062 349 R HA -0.066 4.260 4.340 -0.023 0.000 0.231 349 R C 2.039 178.230 176.300 -0.180 0.000 1.136 349 R CA 1.503 57.572 56.100 -0.053 0.000 0.948 349 R CB -0.697 29.426 30.300 -0.295 0.000 0.845 349 R HN 0.352 nan 8.270 nan 0.000 0.430 350 V N 1.747 121.460 119.914 -0.335 0.000 2.407 350 V HA -0.248 3.858 4.120 -0.023 0.000 0.248 350 V C 2.045 178.206 176.094 0.112 0.000 1.055 350 V CA 1.992 64.181 62.300 -0.184 0.000 1.049 350 V CB -0.525 31.233 31.823 -0.109 0.000 0.662 350 V HN 0.335 nan 8.190 nan 0.000 0.455 351 D N 0.324 120.768 120.400 0.073 0.000 2.097 351 D HA -0.140 4.486 4.640 -0.023 0.000 0.195 351 D C 2.196 178.628 176.300 0.219 0.000 0.989 351 D CA 1.704 55.789 54.000 0.141 0.000 0.827 351 D CB -0.063 40.782 40.800 0.075 0.000 0.966 351 D HN 0.362 nan 8.370 nan 0.000 0.456 352 A N 0.905 123.824 122.820 0.165 0.000 1.865 352 A HA -0.051 4.255 4.320 -0.023 0.000 0.217 352 A C 2.446 180.163 177.584 0.222 0.000 1.191 352 A CA 2.751 54.881 52.037 0.156 0.000 0.623 352 A CB -1.094 17.975 19.000 0.116 0.000 0.826 352 A HN 0.316 nan 8.150 nan 0.000 0.444 353 A N -1.993 121.017 122.820 0.316 0.000 1.933 353 A HA -0.176 4.130 4.320 -0.023 0.000 0.218 353 A C 1.986 179.877 177.584 0.512 0.000 1.175 353 A CA 1.604 53.907 52.037 0.444 0.000 0.628 353 A CB -0.846 18.589 19.000 0.725 0.000 0.814 353 A HN 0.831 nan 8.150 nan 0.000 0.444 354 W N 0.575 122.103 121.300 0.380 0.000 2.381 354 W HA -0.149 4.496 4.660 -0.024 0.000 0.301 354 W C 2.324 178.978 176.519 0.224 0.000 1.205 354 W CA 1.819 59.348 57.345 0.307 0.000 1.285 354 W CB -0.057 29.439 29.460 0.060 0.000 1.133 354 W HN 0.317 nan 8.180 nan 0.000 0.521 355 Q N 0.240 120.190 119.800 0.249 0.000 2.096 355 Q HA -0.207 4.119 4.340 -0.023 0.000 0.204 355 Q C 2.220 178.186 176.000 -0.056 0.000 0.982 355 Q CA 2.143 57.989 55.803 0.071 0.000 0.850 355 Q CB -0.902 27.919 28.738 0.137 0.000 0.901 355 Q HN 0.466 nan 8.270 nan 0.000 0.422 356 I N 0.232 120.810 120.570 0.014 0.000 2.163 356 I HA -0.261 3.895 4.170 -0.023 0.000 0.240 356 I C 2.287 178.379 176.117 -0.042 0.000 1.081 356 I CA 0.869 62.161 61.300 -0.014 0.000 1.353 356 I CB -0.288 37.725 38.000 0.022 0.000 1.054 356 I HN 0.107 nan 8.210 nan 0.000 0.407 357 L N 0.344 121.563 121.223 -0.007 0.000 2.093 357 L HA -0.211 4.115 4.340 -0.023 0.000 0.208 357 L C 2.383 179.192 176.870 -0.102 0.000 1.085 357 L CA 1.386 56.211 54.840 -0.024 0.000 0.755 357 L CB -0.914 41.169 42.059 0.041 0.000 0.904 357 L HN 0.444 nan 8.230 nan 0.000 0.435 358 N N 0.704 119.202 118.700 -0.338 0.000 2.084 358 N HA -0.212 4.514 4.740 -0.023 0.000 0.190 358 N C 1.932 177.334 175.510 -0.180 0.000 1.030 358 N CA 1.377 54.180 53.050 -0.411 0.000 0.849 358 N CB 0.097 37.867 38.487 -1.194 0.000 1.012 358 N HN 0.302 nan 8.380 nan 0.000 0.423 359 A N 1.306 124.022 122.820 -0.174 0.000 1.940 359 A HA -0.079 4.227 4.320 -0.023 0.000 0.219 359 A C 2.080 179.640 177.584 -0.039 0.000 1.176 359 A CA 0.986 52.971 52.037 -0.085 0.000 0.631 359 A CB -0.518 18.434 19.000 -0.080 0.000 0.814 359 A HN 0.382 nan 8.150 nan 0.000 0.446 360 L N -0.590 120.619 121.223 -0.024 0.000 2.591 360 L HA 0.066 4.392 4.340 -0.023 0.000 0.228 360 L C 0.950 177.904 176.870 0.140 0.000 1.133 360 L CA -0.165 54.697 54.840 0.037 0.000 0.880 360 L CB -0.314 41.769 42.059 0.039 0.000 1.033 360 L HN 0.648 nan 8.230 nan 0.000 0.450 361 Q N 0.000 119.857 119.800 0.096 0.000 2.315 361 Q HA 0.000 4.326 4.340 -0.023 0.000 0.214 361 Q CA 0.000 55.880 55.803 0.128 0.000 1.022 361 Q CB 0.000 28.833 28.738 0.158 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481