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 1bkp_1_A DATA FIRST_RESID 2 DATA SEQUENCE TQFDKQYNSI IKDIINNGIS DEEFDVRTKW DSDGTPAHTL SVISKQMRFD DATA SEQUENCE NSEVPILTTK KVAWKTAIKE LLWIWQLKSN DVNDLNMMGV HIWDQWKQED DATA SEQUENCE GTIGHAYGFQ LGKKNRSLNG EKVDQVDYLL HQLKNNPSSR RHITMLWNPD DATA SEQUENCE ELDAMALTPC VYETQWYVKH GKLHLEVRAR SNDMALGNPF NVFQYNVLQR DATA SEQUENCE MIAQVTGYEL GEYIFNIGDC HVYTRHIDNL KIQMEREQFE APELWINPEV DATA SEQUENCE KDFYDFTIDD FKLINYKHGD KLLFEVAV 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.902 174.700 0.336 0.000 1.109 2 T CA 0.000 62.246 62.100 0.244 0.000 1.349 2 T CB 0.000 69.072 68.868 0.339 0.000 0.612 3 Q N 1.101 121.049 119.800 0.247 0.000 2.757 3 Q HA 0.005 4.345 4.340 -0.000 0.000 0.366 3 Q C 0.700 176.972 176.000 0.454 0.000 1.083 3 Q CA -0.033 55.937 55.803 0.278 0.000 1.146 3 Q CB -0.001 28.839 28.738 0.171 0.000 1.060 3 Q HN 0.440 nan 8.270 nan 0.000 0.416 4 F N 3.775 123.910 119.950 0.308 0.000 2.234 4 F HA -0.170 4.357 4.527 0.001 0.000 0.299 4 F C 1.205 177.146 175.800 0.235 0.000 1.087 4 F CA 1.430 59.649 58.000 0.365 0.000 1.340 4 F CB 0.179 39.257 39.000 0.130 0.000 1.031 4 F HN 0.554 nan 8.300 nan 0.000 0.500 5 D N 0.532 120.995 120.400 0.106 0.000 2.123 5 D HA -0.190 4.450 4.640 -0.000 0.000 0.196 5 D C 2.217 178.569 176.300 0.087 0.000 0.992 5 D CA 1.348 55.342 54.000 -0.011 0.000 0.833 5 D CB -0.161 40.645 40.800 0.009 0.000 0.954 5 D HN 0.361 nan 8.370 nan 0.000 0.455 6 K N 0.475 120.952 120.400 0.128 0.000 2.026 6 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 6 K C 2.303 178.978 176.600 0.125 0.000 1.048 6 K CA 0.909 57.261 56.287 0.110 0.000 0.929 6 K CB -0.086 32.474 32.500 0.101 0.000 0.713 6 K HN 0.216 nan 8.250 nan 0.000 0.439 7 Q N -0.474 119.443 119.800 0.195 0.000 2.123 7 Q HA -0.175 4.165 4.340 -0.000 0.000 0.199 7 Q C 1.983 178.112 176.000 0.215 0.000 0.966 7 Q CA 1.349 57.264 55.803 0.187 0.000 0.845 7 Q CB -0.154 28.707 28.738 0.206 0.000 0.907 7 Q HN 0.363 nan 8.270 nan 0.000 0.439 8 Y N 1.808 122.158 120.300 0.083 0.000 2.181 8 Y HA -0.196 4.353 4.550 -0.001 0.000 0.288 8 Y C 1.598 177.484 175.900 -0.024 0.000 1.146 8 Y CA 1.717 59.800 58.100 -0.027 0.000 1.164 8 Y CB -0.235 37.974 38.460 -0.418 0.000 0.982 8 Y HN 0.112 nan 8.280 nan 0.000 0.515 9 N N -0.783 117.954 118.700 0.061 0.000 2.166 9 N HA -0.191 4.549 4.740 -0.000 0.000 0.186 9 N C 1.864 177.344 175.510 -0.049 0.000 1.019 9 N CA 1.225 54.267 53.050 -0.014 0.000 0.856 9 N CB -0.170 38.344 38.487 0.046 0.000 0.993 9 N HN 0.258 nan 8.380 nan 0.000 0.426 10 S N 0.966 116.661 115.700 -0.010 0.000 2.368 10 S HA -0.024 4.446 4.470 -0.000 0.000 0.224 10 S C 1.982 176.560 174.600 -0.036 0.000 1.029 10 S CA 0.714 58.907 58.200 -0.012 0.000 0.988 10 S CB -0.119 63.087 63.200 0.010 0.000 0.838 10 S HN 0.255 nan 8.310 nan 0.000 0.462 11 I N 1.462 122.001 120.570 -0.052 0.000 2.226 11 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 11 I C 1.949 177.997 176.117 -0.115 0.000 1.100 11 I CA 0.876 62.136 61.300 -0.067 0.000 1.374 11 I CB -0.382 37.590 38.000 -0.048 0.000 1.057 11 I HN 0.254 nan 8.210 nan 0.000 0.413 12 I N 0.959 121.399 120.570 -0.217 0.000 2.226 12 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 12 I C 2.523 178.588 176.117 -0.087 0.000 1.100 12 I CA 1.568 62.747 61.300 -0.202 0.000 1.374 12 I CB -1.108 36.702 38.000 -0.318 0.000 1.057 12 I HN 0.207 nan 8.210 nan 0.000 0.413 13 K N 1.303 121.663 120.400 -0.066 0.000 2.097 13 K HA -0.235 4.085 4.320 -0.000 0.000 0.206 13 K C 1.758 178.347 176.600 -0.019 0.000 1.049 13 K CA 1.657 57.926 56.287 -0.029 0.000 0.933 13 K CB -0.292 32.196 32.500 -0.021 0.000 0.717 13 K HN 0.212 nan 8.250 nan 0.000 0.442 14 D N -0.335 120.051 120.400 -0.024 0.000 2.178 14 D HA -0.081 4.559 4.640 -0.000 0.000 0.202 14 D C 1.658 177.954 176.300 -0.007 0.000 0.974 14 D CA 1.096 55.089 54.000 -0.013 0.000 0.841 14 D CB 0.089 40.882 40.800 -0.012 0.000 0.953 14 D HN 0.306 nan 8.370 nan 0.000 0.478 15 I N -0.096 120.467 120.570 -0.012 0.000 2.286 15 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 15 I C 2.263 178.388 176.117 0.013 0.000 1.104 15 I CA 0.552 61.854 61.300 0.002 0.000 1.397 15 I CB -0.099 37.900 38.000 -0.001 0.000 1.072 15 I HN 0.058 nan 8.210 nan 0.000 0.417 16 I N 1.113 121.688 120.570 0.010 0.000 2.226 16 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 16 I C 2.012 178.138 176.117 0.015 0.000 1.100 16 I CA 1.333 62.645 61.300 0.021 0.000 1.374 16 I CB -0.371 37.642 38.000 0.020 0.000 1.057 16 I HN 0.327 nan 8.210 nan 0.000 0.413 17 N N 0.454 119.159 118.700 0.008 0.000 2.333 17 N HA -0.049 4.691 4.740 -0.000 0.000 0.178 17 N C 1.041 176.554 175.510 0.006 0.000 1.018 17 N CA 0.923 53.977 53.050 0.007 0.000 0.882 17 N CB -0.169 38.320 38.487 0.003 0.000 0.984 17 N HN 0.363 nan 8.380 nan 0.000 0.434 18 N N -0.295 118.409 118.700 0.006 0.000 2.159 18 N HA 0.107 4.847 4.740 -0.000 0.000 0.217 18 N C 0.554 176.070 175.510 0.010 0.000 1.223 18 N CA -0.036 53.017 53.050 0.006 0.000 0.896 18 N CB 1.177 39.667 38.487 0.004 0.000 1.064 18 N HN 0.034 nan 8.380 nan 0.000 0.518 19 G N 0.953 109.761 108.800 0.014 0.000 2.544 19 G HA2 0.400 4.360 3.960 -0.000 0.000 0.242 19 G HA3 0.400 4.360 3.960 -0.000 0.000 0.242 19 G C -0.068 174.844 174.900 0.020 0.000 1.247 19 G CA -0.144 44.969 45.100 0.021 0.000 0.840 19 G HN 0.084 nan 8.290 nan 0.000 0.578 20 I N 0.613 121.198 120.570 0.025 0.000 2.359 20 I HA 0.247 4.417 4.170 -0.000 0.000 0.294 20 I C 0.759 176.891 176.117 0.025 0.000 0.987 20 I CA -0.312 61.000 61.300 0.020 0.000 1.225 20 I CB 1.911 39.926 38.000 0.026 0.000 1.366 20 I HN 0.428 nan 8.210 nan 0.000 0.466 21 S N 2.979 118.681 115.700 0.003 0.000 2.565 21 S HA 0.118 4.587 4.470 -0.000 0.000 0.274 21 S C 0.513 175.118 174.600 0.007 0.000 1.309 21 S CA -0.703 57.497 58.200 0.001 0.000 1.043 21 S CB 0.551 63.728 63.200 -0.038 0.000 0.939 21 S HN 0.694 nan 8.310 nan 0.000 0.504 22 D N 2.546 122.990 120.400 0.073 0.000 2.336 22 D HA 0.070 4.709 4.640 -0.000 0.000 0.228 22 D C 0.873 177.222 176.300 0.082 0.000 1.120 22 D CA 0.001 54.111 54.000 0.184 0.000 0.839 22 D CB -0.237 40.758 40.800 0.324 0.000 0.932 22 D HN 0.707 nan 8.370 nan 0.000 0.509 23 E N 0.669 120.757 120.200 -0.187 0.000 2.209 23 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 23 E C 1.721 178.165 176.600 -0.258 0.000 0.993 23 E CA 1.305 57.432 56.400 -0.455 0.000 0.819 23 E CB -0.013 29.462 29.700 -0.374 0.000 0.745 23 E HN 0.703 nan 8.360 nan 0.000 0.477 24 E N -0.084 119.919 120.200 -0.329 0.000 2.268 24 E HA -0.128 4.221 4.350 -0.000 0.000 0.195 24 E C -0.028 176.324 176.600 -0.413 0.000 0.995 24 E CA 0.430 56.566 56.400 -0.440 0.000 0.836 24 E CB -0.043 29.262 29.700 -0.658 0.000 0.763 24 E HN 0.058 nan 8.360 nan 0.000 0.491 25 F N 1.538 121.506 119.950 0.030 0.000 2.408 25 F HA 0.281 4.808 4.527 -0.000 0.000 0.325 25 F C 0.405 176.257 175.800 0.087 0.000 1.082 25 F CA -1.463 56.565 58.000 0.047 0.000 1.032 25 F CB 0.761 39.783 39.000 0.037 0.000 1.259 25 F HN -0.221 nan 8.300 nan 0.000 0.503 26 D N 2.070 122.630 120.400 0.266 0.000 2.522 26 D HA 0.197 4.837 4.640 -0.000 0.000 0.218 26 D C -0.142 176.230 176.300 0.120 0.000 1.149 26 D CA 0.042 54.140 54.000 0.164 0.000 0.981 26 D CB 0.341 41.205 40.800 0.107 0.000 1.041 26 D HN 0.319 nan 8.370 nan 0.000 0.518 27 V N -0.458 119.526 119.914 0.116 0.000 2.872 27 V HA 0.345 4.465 4.120 -0.000 0.000 0.307 27 V C 1.298 177.362 176.094 -0.050 0.000 1.072 27 V CA -0.190 62.110 62.300 0.000 0.000 1.148 27 V CB 0.759 32.517 31.823 -0.109 0.000 0.954 27 V HN 0.394 nan 8.190 nan 0.000 0.490 28 R N 1.829 122.295 120.500 -0.056 0.000 2.362 28 R HA 0.316 4.656 4.340 -0.000 0.000 0.227 28 R C 1.015 177.263 176.300 -0.086 0.000 0.905 28 R CA 0.602 56.669 56.100 -0.055 0.000 1.067 28 R CB -1.165 29.118 30.300 -0.029 0.000 1.078 28 R HN 1.079 nan 8.270 nan 0.000 0.516 29 T N -0.025 114.452 114.554 -0.129 0.000 2.882 29 T HA 0.557 4.907 4.350 -0.000 0.000 0.287 29 T C -0.219 174.302 174.700 -0.298 0.000 0.992 29 T CA -0.638 61.349 62.100 -0.188 0.000 1.076 29 T CB 1.330 70.098 68.868 -0.166 0.000 0.961 29 T HN 0.509 nan 8.240 nan 0.000 0.490 30 K N 1.329 121.537 120.400 -0.320 0.000 2.482 30 K HA 0.426 4.746 4.320 -0.000 0.000 0.257 30 K C -1.388 174.996 176.600 -0.359 0.000 0.969 30 K CA -1.216 54.867 56.287 -0.339 0.000 0.842 30 K CB 1.568 33.986 32.500 -0.136 0.000 1.359 30 K HN 0.632 nan 8.250 nan 0.000 0.441 31 W N 1.596 122.873 121.300 -0.038 0.000 2.238 31 W HA 0.058 4.718 4.660 -0.000 0.000 0.321 31 W C 1.143 177.646 176.519 -0.027 0.000 1.293 31 W CA -0.104 57.219 57.345 -0.036 0.000 1.204 31 W CB 0.700 30.151 29.460 -0.015 0.000 1.167 31 W HN 0.784 nan 8.180 nan 0.000 0.553 32 D N 0.724 121.272 120.400 0.247 0.000 2.117 32 D HA -0.216 4.423 4.640 -0.000 0.000 0.197 32 D C 2.308 178.681 176.300 0.122 0.000 0.987 32 D CA 2.066 56.145 54.000 0.132 0.000 0.829 32 D CB -0.210 40.658 40.800 0.112 0.000 0.961 32 D HN 0.298 nan 8.370 nan 0.000 0.460 33 S N -0.467 115.320 115.700 0.144 0.000 2.469 33 S HA -0.146 4.324 4.470 -0.000 0.000 0.238 33 S C 0.883 175.527 174.600 0.074 0.000 0.998 33 S CA 1.554 59.802 58.200 0.080 0.000 0.957 33 S CB -0.023 63.201 63.200 0.040 0.000 0.764 33 S HN 0.378 nan 8.310 nan 0.000 0.514 34 D N -2.495 117.974 120.400 0.115 0.000 2.557 34 D HA 0.197 4.837 4.640 -0.000 0.000 0.317 34 D C 1.142 177.503 176.300 0.101 0.000 1.403 34 D CA 0.346 54.402 54.000 0.093 0.000 0.886 34 D CB -0.629 40.219 40.800 0.079 0.000 1.363 34 D HN 0.498 nan 8.370 nan 0.000 0.458 35 G N 0.807 109.674 108.800 0.113 0.000 2.189 35 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.267 35 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.267 35 G C 0.635 175.583 174.900 0.080 0.000 0.975 35 G CA 1.101 46.247 45.100 0.075 0.000 0.644 35 G HN 0.999 nan 8.290 nan 0.000 0.537 36 T N -0.104 114.538 114.554 0.147 0.000 2.860 36 T HA 0.562 4.912 4.350 -0.000 0.000 0.299 36 T C -1.957 172.799 174.700 0.093 0.000 1.045 36 T CA -0.960 61.230 62.100 0.150 0.000 1.071 36 T CB 1.921 70.916 68.868 0.212 0.000 0.985 36 T HN 0.193 nan 8.240 nan 0.000 0.537 37 P HA 0.276 nan 4.420 nan 0.000 0.268 37 P C -0.855 176.277 177.300 -0.280 0.000 1.204 37 P CA -0.314 62.686 63.100 -0.167 0.000 0.768 37 P CB 0.289 31.894 31.700 -0.157 0.000 0.842 38 A N 4.495 126.962 122.820 -0.588 0.000 2.294 38 A HA 0.343 4.663 4.320 -0.000 0.000 0.316 38 A C 0.164 177.565 177.584 -0.306 0.000 1.359 38 A CA -0.406 51.172 52.037 -0.765 0.000 0.956 38 A CB -0.381 17.741 19.000 -1.463 0.000 1.155 38 A HN 0.551 nan 8.150 nan 0.000 0.544 39 H N 1.000 120.157 119.070 0.144 0.000 2.523 39 H HA 0.692 5.248 4.556 -0.001 0.000 0.345 39 H C 0.407 175.741 175.328 0.011 0.000 1.261 39 H CA 0.570 56.661 56.048 0.071 0.000 1.343 39 H CB 1.910 31.727 29.762 0.091 0.000 1.650 39 H HN 0.726 nan 8.280 nan 0.000 0.591 40 T N -1.089 113.490 114.554 0.043 0.000 2.883 40 T HA 0.573 4.923 4.350 -0.000 0.000 0.301 40 T C -0.577 174.129 174.700 0.010 0.000 1.158 40 T CA -1.006 61.035 62.100 -0.097 0.000 1.007 40 T CB 1.172 69.825 68.868 -0.358 0.000 1.186 40 T HN 0.274 nan 8.240 nan 0.000 0.499 41 L N 2.334 123.574 121.223 0.028 0.000 2.322 41 L HA 0.777 5.117 4.340 -0.000 0.000 0.279 41 L C 0.242 177.146 176.870 0.057 0.000 1.036 41 L CA -0.720 54.147 54.840 0.044 0.000 0.807 41 L CB 1.837 43.926 42.059 0.050 0.000 1.226 41 L HN 1.085 nan 8.230 nan 0.000 0.433 42 S N 1.573 117.308 115.700 0.058 0.000 2.579 42 S HA 0.859 5.329 4.470 -0.000 0.000 0.272 42 S C -0.801 173.832 174.600 0.056 0.000 1.141 42 S CA -0.783 57.463 58.200 0.077 0.000 0.843 42 S CB 2.110 65.370 63.200 0.100 0.000 1.122 42 S HN 0.491 nan 8.310 nan 0.000 0.468 43 V N -1.219 118.727 119.914 0.054 0.000 3.040 43 V HA 0.767 4.887 4.120 -0.000 0.000 0.312 43 V C -0.926 175.193 176.094 0.042 0.000 1.115 43 V CA -1.116 61.207 62.300 0.038 0.000 0.998 43 V CB 1.346 33.184 31.823 0.025 0.000 1.042 43 V HN 0.995 nan 8.190 nan 0.000 0.433 44 I N 2.010 122.598 120.570 0.030 0.000 2.412 44 I HA 0.582 4.752 4.170 -0.000 0.000 0.296 44 I C 0.475 176.602 176.117 0.016 0.000 0.987 44 I CA -0.401 60.914 61.300 0.025 0.000 1.180 44 I CB 1.662 39.673 38.000 0.018 0.000 1.340 44 I HN 1.103 nan 8.210 nan 0.000 0.455 45 S N 4.204 119.913 115.700 0.015 0.000 3.454 45 S HA -0.118 4.352 4.470 -0.000 0.000 0.508 45 S C -0.618 173.987 174.600 0.008 0.000 0.738 45 S CA 0.443 58.646 58.200 0.006 0.000 1.383 45 S CB -0.664 62.531 63.200 -0.008 0.000 0.945 45 S HN 0.591 nan 8.310 nan 0.000 0.768 46 K N 2.391 122.804 120.400 0.021 0.000 2.350 46 K HA 0.613 4.933 4.320 -0.000 0.000 0.241 46 K C -0.083 176.534 176.600 0.028 0.000 0.994 46 K CA -0.751 55.552 56.287 0.026 0.000 0.839 46 K CB 1.789 34.318 32.500 0.048 0.000 1.244 46 K HN 0.743 nan 8.250 nan 0.000 0.443 47 Q N 1.314 121.124 119.800 0.017 0.000 2.309 47 Q HA 0.477 4.817 4.340 -0.000 0.000 0.273 47 Q C -1.567 174.419 176.000 -0.022 0.000 1.040 47 Q CA -0.421 55.380 55.803 -0.004 0.000 0.834 47 Q CB 1.966 30.674 28.738 -0.050 0.000 1.345 47 Q HN 0.538 nan 8.270 nan 0.000 0.414 48 M N 2.744 122.323 119.600 -0.034 0.000 2.465 48 M HA 0.611 5.091 4.480 -0.000 0.000 0.316 48 M C -0.968 175.110 176.300 -0.370 0.000 1.121 48 M CA -0.520 54.664 55.300 -0.194 0.000 0.934 48 M CB 2.420 34.984 32.600 -0.059 0.000 1.692 48 M HN 0.466 nan 8.290 nan 0.000 0.444 49 R N 1.900 122.036 120.500 -0.608 0.000 2.686 49 R HA 0.779 5.118 4.340 -0.000 0.000 0.283 49 R C -1.769 174.126 176.300 -0.674 0.000 0.978 49 R CA -0.588 55.241 56.100 -0.452 0.000 0.897 49 R CB 2.200 32.366 30.300 -0.223 0.000 1.192 49 R HN 0.480 nan 8.270 nan 0.000 0.457 50 F N 0.415 120.393 119.950 0.048 0.000 2.588 50 F HA 0.197 4.723 4.527 -0.001 0.000 0.310 50 F C 0.675 176.531 175.800 0.094 0.000 1.082 50 F CA -0.977 57.079 58.000 0.093 0.000 0.929 50 F CB 1.725 40.816 39.000 0.152 0.000 1.254 50 F HN 0.581 nan 8.300 nan 0.000 0.455 51 D N -0.772 119.781 120.400 0.255 0.000 2.349 51 D HA 0.043 4.683 4.640 -0.000 0.000 0.214 51 D C 0.237 176.616 176.300 0.130 0.000 1.063 51 D CA 0.164 54.259 54.000 0.158 0.000 0.847 51 D CB -0.186 40.680 40.800 0.110 0.000 0.933 51 D HN 0.505 nan 8.370 nan 0.000 0.513 52 N N -0.405 118.387 118.700 0.153 0.000 2.850 52 N HA -0.196 4.544 4.740 -0.000 0.000 0.249 52 N C 0.809 176.344 175.510 0.042 0.000 1.060 52 N CA 1.037 54.126 53.050 0.066 0.000 0.825 52 N CB -1.657 36.844 38.487 0.024 0.000 1.132 52 N HN 0.457 nan 8.380 nan 0.000 0.564 53 S N -0.797 114.944 115.700 0.069 0.000 2.489 53 S HA -0.020 4.450 4.470 -0.000 0.000 0.228 53 S C 0.567 175.193 174.600 0.044 0.000 0.995 53 S CA 0.740 58.972 58.200 0.053 0.000 0.934 53 S CB 0.291 63.530 63.200 0.065 0.000 0.771 53 S HN 0.582 nan 8.310 nan 0.000 0.522 54 E N -0.313 119.913 120.200 0.044 0.000 2.429 54 E HA 0.594 4.944 4.350 -0.000 0.000 0.276 54 E C -1.558 175.023 176.600 -0.030 0.000 0.953 54 E CA -1.251 55.162 56.400 0.021 0.000 0.787 54 E CB 1.591 31.323 29.700 0.052 0.000 1.307 54 E HN -0.097 nan 8.360 nan 0.000 0.458 55 V N 2.766 122.649 119.914 -0.051 0.000 2.521 55 V HA 0.186 4.306 4.120 -0.000 0.000 0.286 55 V C -1.898 174.123 176.094 -0.122 0.000 1.034 55 V CA -1.133 61.109 62.300 -0.096 0.000 1.045 55 V CB 0.661 32.453 31.823 -0.050 0.000 0.974 55 V HN 0.599 nan 8.190 nan 0.000 0.480 56 P HA 0.360 nan 4.420 nan 0.000 0.277 56 P C -0.643 176.620 177.300 -0.060 0.000 1.354 56 P CA 0.286 63.134 63.100 -0.421 0.000 0.891 56 P CB 0.705 31.686 31.700 -1.199 0.000 1.058 57 I N 3.195 123.854 120.570 0.148 0.000 2.752 57 I HA 0.264 4.434 4.170 -0.000 0.000 0.295 57 I C -0.766 175.463 176.117 0.187 0.000 1.219 57 I CA -1.416 59.979 61.300 0.158 0.000 1.030 57 I CB 2.121 39.984 38.000 -0.228 0.000 1.259 57 I HN 0.028 nan 8.210 nan 0.000 0.423 58 L N 5.261 126.549 121.223 0.107 0.000 2.439 58 L HA 0.246 4.586 4.340 -0.000 0.000 0.269 58 L C 1.190 178.151 176.870 0.151 0.000 1.179 58 L CA 0.129 54.935 54.840 -0.058 0.000 0.828 58 L CB 1.144 43.046 42.059 -0.261 0.000 1.106 58 L HN 0.773 nan 8.230 nan 0.000 0.467 59 T N -4.978 109.656 114.554 0.132 0.000 3.010 59 T HA -0.038 4.312 4.350 -0.000 0.000 0.257 59 T C 1.364 176.157 174.700 0.156 0.000 1.020 59 T CA 0.352 62.605 62.100 0.255 0.000 0.938 59 T CB -0.038 69.000 68.868 0.284 0.000 1.049 59 T HN 0.722 nan 8.240 nan 0.000 0.522 60 T N 0.206 114.791 114.554 0.051 0.000 3.085 60 T HA 0.189 4.539 4.350 -0.000 0.000 0.263 60 T C 0.485 175.237 174.700 0.086 0.000 1.127 60 T CA 0.150 62.275 62.100 0.041 0.000 1.103 60 T CB -0.477 68.401 68.868 0.018 0.000 0.921 60 T HN 0.820 nan 8.240 nan 0.000 0.510 61 K N -0.413 120.039 120.400 0.085 0.000 2.575 61 K HA 0.463 4.782 4.320 -0.000 0.000 0.279 61 K C -1.503 175.089 176.600 -0.013 0.000 0.969 61 K CA -1.252 55.083 56.287 0.079 0.000 0.868 61 K CB 1.548 34.109 32.500 0.102 0.000 1.457 61 K HN -0.063 nan 8.250 nan 0.000 0.426 62 K N 2.009 122.287 120.400 -0.203 0.000 2.276 62 K HA 0.227 4.547 4.320 -0.000 0.000 0.283 62 K C -0.816 175.756 176.600 -0.046 0.000 1.044 62 K CA -0.612 55.410 56.287 -0.442 0.000 0.944 62 K CB 1.162 33.165 32.500 -0.828 0.000 1.012 62 K HN 0.453 nan 8.250 nan 0.000 0.472 63 V N 2.976 122.969 119.914 0.131 0.000 2.743 63 V HA 0.281 4.401 4.120 -0.000 0.000 0.301 63 V C 0.229 176.431 176.094 0.181 0.000 1.057 63 V CA -0.654 61.724 62.300 0.131 0.000 1.006 63 V CB 1.433 33.285 31.823 0.048 0.000 1.024 63 V HN 0.938 nan 8.190 nan 0.000 0.473 64 A N 5.220 128.169 122.820 0.214 0.000 3.037 64 A HA 0.135 4.455 4.320 -0.000 0.000 0.272 64 A C 1.137 178.793 177.584 0.119 0.000 1.723 64 A CA -0.444 51.702 52.037 0.181 0.000 1.413 64 A CB -0.617 18.546 19.000 0.271 0.000 1.112 64 A HN 1.059 nan 8.150 nan 0.000 0.606 65 W N 1.704 122.942 121.300 -0.103 0.000 2.338 65 W HA -0.194 4.466 4.660 -0.001 0.000 0.304 65 W C 0.898 177.423 176.519 0.008 0.000 1.212 65 W CA 1.435 58.641 57.345 -0.231 0.000 1.264 65 W CB -0.616 28.503 29.460 -0.569 0.000 1.142 65 W HN 0.500 nan 8.180 nan 0.000 0.512 66 K N 0.531 120.427 120.400 -0.840 0.000 2.026 66 K HA -0.115 4.204 4.320 -0.000 0.000 0.208 66 K C 2.213 178.662 176.600 -0.252 0.000 1.048 66 K CA 2.535 58.385 56.287 -0.729 0.000 0.929 66 K CB -0.663 31.288 32.500 -0.915 0.000 0.713 66 K HN 0.031 nan 8.250 nan 0.000 0.439 67 T N 1.286 115.770 114.554 -0.118 0.000 2.759 67 T HA -0.182 4.168 4.350 -0.000 0.000 0.269 67 T C 1.947 176.730 174.700 0.138 0.000 1.042 67 T CA 1.447 63.601 62.100 0.090 0.000 1.140 67 T CB -0.252 68.771 68.868 0.258 0.000 0.864 67 T HN 0.342 nan 8.240 nan 0.000 0.455 68 A N 1.152 123.925 122.820 -0.079 0.000 1.902 68 A HA -0.013 4.306 4.320 -0.000 0.000 0.217 68 A C 2.284 179.732 177.584 -0.226 0.000 1.181 68 A CA 1.218 52.934 52.037 -0.536 0.000 0.623 68 A CB -0.722 17.840 19.000 -0.729 0.000 0.818 68 A HN 0.540 nan 8.150 nan 0.000 0.443 69 I N -0.634 119.843 120.570 -0.157 0.000 2.315 69 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 69 I C 2.422 178.442 176.117 -0.162 0.000 1.117 69 I CA 1.489 62.629 61.300 -0.266 0.000 1.404 69 I CB -0.311 37.457 38.000 -0.385 0.000 1.071 69 I HN 0.290 nan 8.210 nan 0.000 0.419 70 K N 0.669 121.026 120.400 -0.072 0.000 2.032 70 K HA -0.250 4.070 4.320 -0.000 0.000 0.209 70 K C 2.112 178.758 176.600 0.077 0.000 1.048 70 K CA 1.695 57.978 56.287 -0.005 0.000 0.927 70 K CB -0.212 32.278 32.500 -0.016 0.000 0.712 70 K HN 0.315 nan 8.250 nan 0.000 0.441 71 E N 0.962 121.251 120.200 0.148 0.000 2.077 71 E HA -0.207 4.142 4.350 -0.000 0.000 0.193 71 E C 2.073 178.853 176.600 0.300 0.000 0.989 71 E CA 0.724 57.305 56.400 0.301 0.000 0.800 71 E CB 0.019 30.025 29.700 0.509 0.000 0.746 71 E HN 0.123 nan 8.360 nan 0.000 0.452 72 L N 0.960 122.265 121.223 0.136 0.000 2.012 72 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 72 L C 2.222 179.187 176.870 0.158 0.000 1.073 72 L CA 1.598 56.485 54.840 0.078 0.000 0.748 72 L CB -0.325 41.609 42.059 -0.209 0.000 0.891 72 L HN 0.217 nan 8.230 nan 0.000 0.431 73 L N -2.256 119.017 121.223 0.084 0.000 2.093 73 L HA -0.218 4.121 4.340 -0.000 0.000 0.208 73 L C 2.350 179.348 176.870 0.213 0.000 1.085 73 L CA 1.356 56.261 54.840 0.109 0.000 0.755 73 L CB -0.830 41.261 42.059 0.054 0.000 0.904 73 L HN 0.523 nan 8.230 nan 0.000 0.435 74 W N 1.404 122.714 121.300 0.017 0.000 2.354 74 W HA -0.178 4.483 4.660 0.001 0.000 0.315 74 W C 2.204 178.730 176.519 0.011 0.000 1.206 74 W CA 1.450 58.782 57.345 -0.021 0.000 1.290 74 W CB -0.330 29.060 29.460 -0.117 0.000 1.152 74 W HN -0.033 nan 8.180 nan 0.000 0.489 75 I N -1.143 119.421 120.570 -0.010 0.000 2.163 75 I HA -0.250 3.919 4.170 -0.000 0.000 0.240 75 I C 1.984 178.054 176.117 -0.078 0.000 1.081 75 I CA 1.692 62.883 61.300 -0.182 0.000 1.353 75 I CB -0.788 37.268 38.000 0.093 0.000 1.054 75 I HN -0.030 nan 8.210 nan 0.000 0.407 76 W N 0.204 121.541 121.300 0.062 0.000 2.704 76 W HA 0.053 4.711 4.660 -0.003 0.000 0.266 76 W C 2.642 179.333 176.519 0.286 0.000 1.266 76 W CA 0.374 57.817 57.345 0.163 0.000 1.377 76 W CB -0.004 29.586 29.460 0.217 0.000 1.082 76 W HN 0.101 nan 8.180 nan 0.000 0.608 77 Q N -0.139 119.902 119.800 0.402 0.000 2.388 77 Q HA 0.024 4.363 4.340 -0.000 0.000 0.204 77 Q C 1.981 178.170 176.000 0.315 0.000 0.946 77 Q CA 0.714 56.718 55.803 0.336 0.000 0.880 77 Q CB -0.244 28.523 28.738 0.048 0.000 0.997 77 Q HN 0.194 nan 8.270 nan 0.000 0.552 78 L N 0.544 121.881 121.223 0.190 0.000 2.240 78 L HA 0.053 4.393 4.340 -0.000 0.000 0.211 78 L C 0.342 177.238 176.870 0.043 0.000 1.106 78 L CA 0.517 55.438 54.840 0.134 0.000 0.793 78 L CB -0.165 41.979 42.059 0.142 0.000 0.927 78 L HN 0.196 nan 8.230 nan 0.000 0.446 79 K N 1.007 121.392 120.400 -0.026 0.000 3.257 79 K HA -0.163 4.156 4.320 -0.000 0.000 0.270 79 K C 0.062 176.535 176.600 -0.211 0.000 0.984 79 K CA 0.435 56.635 56.287 -0.145 0.000 0.739 79 K CB -1.258 31.191 32.500 -0.086 0.000 1.351 79 K HN 0.368 nan 8.250 nan 0.000 0.463 80 S N 0.816 116.299 115.700 -0.362 0.000 2.532 80 S HA 0.496 4.966 4.470 -0.000 0.000 0.301 80 S C 0.527 174.850 174.600 -0.462 0.000 1.083 80 S CA -0.561 57.477 58.200 -0.270 0.000 1.025 80 S CB 1.014 64.195 63.200 -0.032 0.000 1.056 80 S HN 0.379 nan 8.310 nan 0.000 0.494 81 N N 2.018 120.656 118.700 -0.104 0.000 2.234 81 N HA 0.143 4.883 4.740 -0.000 0.000 0.227 81 N C -0.855 174.791 175.510 0.227 0.000 1.151 81 N CA -0.342 52.682 53.050 -0.042 0.000 0.865 81 N CB 0.051 38.596 38.487 0.098 0.000 1.066 81 N HN 0.552 nan 8.380 nan 0.000 0.515 82 D N 0.345 120.946 120.400 0.334 0.000 2.317 82 D HA 0.167 4.806 4.640 -0.000 0.000 0.234 82 D C 1.039 177.554 176.300 0.357 0.000 1.112 82 D CA -0.624 53.563 54.000 0.312 0.000 0.840 82 D CB 1.882 42.809 40.800 0.212 0.000 1.078 82 D HN -0.185 nan 8.370 nan 0.000 0.486 83 V N 4.328 124.372 119.914 0.216 0.000 2.594 83 V HA -0.191 3.929 4.120 -0.000 0.000 0.253 83 V C 1.983 178.013 176.094 -0.107 0.000 1.069 83 V CA 1.180 63.473 62.300 -0.012 0.000 1.082 83 V CB -0.543 31.319 31.823 0.065 0.000 0.680 83 V HN 0.627 nan 8.190 nan 0.000 0.469 84 N N 0.402 119.102 118.700 0.001 0.000 2.223 84 N HA -0.169 4.571 4.740 -0.000 0.000 0.185 84 N C 1.464 176.944 175.510 -0.050 0.000 1.016 84 N CA 1.556 54.596 53.050 -0.017 0.000 0.863 84 N CB -0.267 38.238 38.487 0.031 0.000 0.983 84 N HN 0.494 nan 8.380 nan 0.000 0.429 85 D N 0.909 121.305 120.400 -0.007 0.000 2.144 85 D HA -0.090 4.550 4.640 -0.000 0.000 0.200 85 D C 2.012 178.198 176.300 -0.190 0.000 0.978 85 D CA 0.377 54.375 54.000 -0.003 0.000 0.833 85 D CB -0.128 40.786 40.800 0.190 0.000 0.961 85 D HN 0.125 nan 8.370 nan 0.000 0.470 86 L N 1.075 122.005 121.223 -0.488 0.000 2.156 86 L HA -0.024 4.315 4.340 -0.000 0.000 0.208 86 L C 1.489 178.096 176.870 -0.439 0.000 1.095 86 L CA 1.404 55.824 54.840 -0.700 0.000 0.770 86 L CB -0.565 40.686 42.059 -1.348 0.000 0.914 86 L HN -0.041 nan 8.230 nan 0.000 0.439 87 N N -1.209 117.270 118.700 -0.369 0.000 2.223 87 N HA -0.193 4.547 4.740 -0.000 0.000 0.185 87 N C 1.776 177.164 175.510 -0.202 0.000 1.016 87 N CA 1.225 54.053 53.050 -0.369 0.000 0.863 87 N CB -0.193 38.159 38.487 -0.226 0.000 0.983 87 N HN 0.330 nan 8.380 nan 0.000 0.429 88 M N 0.021 119.545 119.600 -0.126 0.000 2.358 88 M HA -0.055 4.425 4.480 -0.000 0.000 0.264 88 M C 1.116 177.382 176.300 -0.058 0.000 1.064 88 M CA 1.269 56.533 55.300 -0.059 0.000 1.093 88 M CB 0.049 32.631 32.600 -0.028 0.000 1.401 88 M HN 0.192 nan 8.290 nan 0.000 0.440 89 M N -1.017 118.524 119.600 -0.098 0.000 2.453 89 M HA 0.243 4.722 4.480 -0.000 0.000 0.239 89 M C 0.922 177.176 176.300 -0.076 0.000 1.151 89 M CA 0.127 55.385 55.300 -0.070 0.000 0.989 89 M CB 0.271 32.824 32.600 -0.078 0.000 1.548 89 M HN 0.404 nan 8.290 nan 0.000 0.479 90 G N 1.276 110.021 108.800 -0.093 0.000 2.198 90 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.257 90 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.257 90 G C -0.263 174.576 174.900 -0.102 0.000 1.042 90 G CA -0.196 44.870 45.100 -0.057 0.000 0.791 90 G HN 0.363 nan 8.290 nan 0.000 0.502 91 V N 0.602 120.358 119.914 -0.263 0.000 2.495 91 V HA 0.572 4.692 4.120 -0.000 0.000 0.298 91 V C 0.621 176.450 176.094 -0.442 0.000 1.031 91 V CA -0.833 61.343 62.300 -0.207 0.000 0.871 91 V CB 1.745 33.490 31.823 -0.130 0.000 0.988 91 V HN 0.388 nan 8.190 nan 0.000 0.432 92 H N 4.367 123.451 119.070 0.024 0.000 3.058 92 H HA 0.215 4.771 4.556 -0.000 0.000 0.266 92 H C 1.760 177.139 175.328 0.085 0.000 1.135 92 H CA 0.343 56.413 56.048 0.037 0.000 1.174 92 H CB 0.885 30.653 29.762 0.011 0.000 1.581 92 H HN 0.763 nan 8.280 nan 0.000 0.553 93 I N -2.605 118.082 120.570 0.194 0.000 2.916 93 I HA -0.106 4.063 4.170 -0.000 0.000 0.267 93 I C 1.031 177.272 176.117 0.207 0.000 1.263 93 I CA 1.025 62.415 61.300 0.149 0.000 1.471 93 I CB -0.254 37.786 38.000 0.066 0.000 1.089 93 I HN -0.021 nan 8.210 nan 0.000 0.468 94 W N 1.552 122.905 121.300 0.089 0.000 3.220 94 W HA 0.198 4.857 4.660 -0.001 0.000 0.328 94 W C 1.617 178.263 176.519 0.213 0.000 1.205 94 W CA -0.305 57.195 57.345 0.260 0.000 1.773 94 W CB -0.151 29.373 29.460 0.107 0.000 1.086 94 W HN 0.071 nan 8.180 nan 0.000 0.622 95 D N 0.477 121.042 120.400 0.276 0.000 2.158 95 D HA -0.229 4.410 4.640 -0.000 0.000 0.197 95 D C 1.812 178.162 176.300 0.084 0.000 0.995 95 D CA 1.512 55.615 54.000 0.172 0.000 0.846 95 D CB -0.499 40.389 40.800 0.146 0.000 0.941 95 D HN 0.394 nan 8.370 nan 0.000 0.456 96 Q N -0.689 119.059 119.800 -0.086 0.000 2.226 96 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 96 Q C 1.584 177.422 176.000 -0.271 0.000 0.975 96 Q CA 0.765 56.381 55.803 -0.311 0.000 0.866 96 Q CB -0.148 28.161 28.738 -0.715 0.000 0.915 96 Q HN 0.465 nan 8.270 nan 0.000 0.440 97 W N 1.731 123.108 121.300 0.127 0.000 3.290 97 W HA 0.227 4.888 4.660 0.001 0.000 0.287 97 W C 0.437 177.058 176.519 0.170 0.000 1.288 97 W CA -0.441 56.999 57.345 0.158 0.000 1.725 97 W CB 0.128 29.726 29.460 0.230 0.000 1.103 97 W HN 0.021 nan 8.180 nan 0.000 0.670 98 K N 2.442 123.038 120.400 0.327 0.000 2.472 98 K HA -0.036 4.284 4.320 -0.000 0.000 0.280 98 K C 0.673 177.377 176.600 0.173 0.000 1.028 98 K CA 0.456 56.887 56.287 0.239 0.000 1.045 98 K CB 0.598 33.200 32.500 0.170 0.000 0.902 98 K HN 0.066 nan 8.250 nan 0.000 0.478 99 Q N 2.232 122.128 119.800 0.160 0.000 2.308 99 Q HA 0.004 4.344 4.340 -0.000 0.000 0.207 99 Q C 0.676 176.725 176.000 0.082 0.000 1.035 99 Q CA -0.489 55.380 55.803 0.110 0.000 1.008 99 Q CB 0.677 29.472 28.738 0.095 0.000 1.168 99 Q HN 0.535 nan 8.270 nan 0.000 0.565 100 E N 0.736 120.970 120.200 0.058 0.000 2.204 100 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 100 E C 0.690 177.319 176.600 0.048 0.000 0.989 100 E CA 1.186 57.613 56.400 0.046 0.000 0.824 100 E CB -0.098 29.621 29.700 0.032 0.000 0.756 100 E HN 0.525 nan 8.360 nan 0.000 0.477 101 D N -0.965 119.465 120.400 0.051 0.000 2.324 101 D HA 0.093 4.733 4.640 -0.000 0.000 0.235 101 D C 1.238 177.581 176.300 0.071 0.000 1.095 101 D CA 0.601 54.633 54.000 0.054 0.000 0.871 101 D CB -0.155 40.675 40.800 0.049 0.000 0.906 101 D HN 0.180 nan 8.370 nan 0.000 0.522 102 G N -0.135 108.715 108.800 0.082 0.000 2.205 102 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.261 102 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.261 102 G C 0.559 175.538 174.900 0.133 0.000 0.980 102 G CA 0.820 45.979 45.100 0.098 0.000 0.632 102 G HN 0.841 nan 8.290 nan 0.000 0.533 103 T N -1.575 113.060 114.554 0.135 0.000 2.922 103 T HA 0.695 5.044 4.350 -0.000 0.000 0.281 103 T C 1.422 176.238 174.700 0.194 0.000 1.005 103 T CA -0.296 61.905 62.100 0.168 0.000 0.982 103 T CB 1.552 70.498 68.868 0.129 0.000 1.158 103 T HN 1.016 nan 8.240 nan 0.000 0.566 104 I N -1.725 118.976 120.570 0.217 0.000 3.889 104 I HA 0.600 4.770 4.170 -0.000 0.000 0.332 104 I C 1.026 177.228 176.117 0.143 0.000 1.493 104 I CA -0.533 60.914 61.300 0.245 0.000 1.158 104 I CB -0.965 37.255 38.000 0.368 0.000 1.117 104 I HN 1.126 nan 8.210 nan 0.000 0.411 105 G N 2.186 111.028 108.800 0.070 0.000 2.553 105 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.242 105 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.242 105 G C -0.136 174.730 174.900 -0.056 0.000 1.277 105 G CA 0.091 45.173 45.100 -0.030 0.000 0.910 105 G HN 0.648 nan 8.290 nan 0.000 0.576 106 H N 1.451 120.277 119.070 -0.407 0.000 2.713 106 H HA 0.499 5.055 4.556 -0.000 0.000 0.294 106 H C 1.046 176.303 175.328 -0.118 0.000 1.366 106 H CA 0.091 55.740 56.048 -0.665 0.000 1.139 106 H CB -0.262 29.070 29.762 -0.717 0.000 1.487 106 H HN 0.759 nan 8.280 nan 0.000 0.504 107 A N -0.140 122.738 122.820 0.098 0.000 2.313 107 A HA 0.426 4.745 4.320 -0.000 0.000 0.323 107 A C -0.359 177.332 177.584 0.178 0.000 1.133 107 A CA -0.536 51.566 52.037 0.109 0.000 0.847 107 A CB 1.078 20.175 19.000 0.162 0.000 1.308 107 A HN 0.476 nan 8.150 nan 0.000 0.475 108 Y N -0.638 119.669 120.300 0.011 0.000 2.815 108 Y HA -0.446 4.105 4.550 0.000 0.000 0.471 108 Y C 2.333 178.116 175.900 -0.195 0.000 1.140 108 Y CA 2.287 60.344 58.100 -0.072 0.000 2.728 108 Y CB -1.554 36.839 38.460 -0.111 0.000 1.169 108 Y HN 0.982 nan 8.280 nan 0.000 0.620 109 G N -0.938 107.760 108.800 -0.169 0.000 2.507 109 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.221 109 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.221 109 G C 1.310 176.091 174.900 -0.199 0.000 1.119 109 G CA 1.281 46.196 45.100 -0.308 0.000 0.751 109 G HN 0.520 nan 8.290 nan 0.000 0.574 110 F N 1.022 120.841 119.950 -0.218 0.000 2.126 110 F HA -0.099 4.428 4.527 -0.000 0.000 0.299 110 F C 2.850 178.541 175.800 -0.183 0.000 1.096 110 F CA 1.866 59.753 58.000 -0.189 0.000 1.255 110 F CB 0.062 38.965 39.000 -0.162 0.000 0.997 110 F HN 0.088 nan 8.300 nan 0.000 0.479 111 Q N 0.355 120.124 119.800 -0.051 0.000 2.119 111 Q HA -0.090 4.250 4.340 -0.000 0.000 0.201 111 Q C 2.432 178.293 176.000 -0.231 0.000 0.972 111 Q CA 1.366 57.098 55.803 -0.118 0.000 0.847 111 Q CB -0.635 28.079 28.738 -0.040 0.000 0.903 111 Q HN 0.482 nan 8.270 nan 0.000 0.433 112 L N -0.571 120.494 121.223 -0.263 0.000 2.456 112 L HA -0.044 4.296 4.340 -0.000 0.000 0.224 112 L C 1.807 178.529 176.870 -0.248 0.000 1.148 112 L CA 0.923 55.581 54.840 -0.303 0.000 0.825 112 L CB -0.277 41.511 42.059 -0.451 0.000 0.937 112 L HN 0.207 nan 8.230 nan 0.000 0.450 113 G N -0.833 107.786 108.800 -0.301 0.000 3.159 113 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.232 113 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.232 113 G C 0.557 175.255 174.900 -0.335 0.000 1.116 113 G CA -0.356 44.577 45.100 -0.279 0.000 0.767 113 G HN 0.075 nan 8.290 nan 0.000 0.547 114 K N 1.698 121.853 120.400 -0.408 0.000 2.416 114 K HA 0.165 4.485 4.320 -0.000 0.000 0.283 114 K C -0.092 176.376 176.600 -0.222 0.000 1.037 114 K CA -0.226 55.834 56.287 -0.379 0.000 0.995 114 K CB 0.408 32.688 32.500 -0.367 0.000 0.938 114 K HN -0.184 nan 8.250 nan 0.000 0.475 115 K N 4.020 124.313 120.400 -0.178 0.000 2.171 115 K HA 0.034 4.353 4.320 -0.000 0.000 0.274 115 K C -0.197 176.339 176.600 -0.107 0.000 1.110 115 K CA -0.121 56.094 56.287 -0.120 0.000 0.952 115 K CB 0.257 32.699 32.500 -0.097 0.000 1.309 115 K HN 0.644 nan 8.250 nan 0.000 0.414 116 N N 0.641 119.273 118.700 -0.112 0.000 2.143 116 N HA 0.023 4.763 4.740 -0.000 0.000 0.222 116 N C -0.232 175.203 175.510 -0.126 0.000 1.264 116 N CA -0.304 52.681 53.050 -0.108 0.000 0.897 116 N CB 0.641 39.062 38.487 -0.109 0.000 1.092 116 N HN 0.053 nan 8.380 nan 0.000 0.516 117 R N 0.508 120.925 120.500 -0.140 0.000 2.445 117 R HA 0.462 4.802 4.340 -0.000 0.000 0.308 117 R C -0.700 175.547 176.300 -0.087 0.000 0.961 117 R CA -0.501 55.483 56.100 -0.193 0.000 0.862 117 R CB 1.405 31.466 30.300 -0.398 0.000 1.144 117 R HN 0.035 nan 8.270 nan 0.000 0.447 118 S N 2.703 118.362 115.700 -0.067 0.000 2.499 118 S HA 0.433 4.902 4.470 -0.000 0.000 0.275 118 S C -0.266 174.350 174.600 0.026 0.000 1.257 118 S CA -0.506 57.682 58.200 -0.021 0.000 1.050 118 S CB 0.551 63.737 63.200 -0.022 0.000 0.937 118 S HN 0.373 nan 8.310 nan 0.000 0.490 119 L N 4.158 125.386 121.223 0.009 0.000 2.528 119 L HA 0.482 4.822 4.340 -0.000 0.000 0.267 119 L C -0.587 176.240 176.870 -0.072 0.000 0.961 119 L CA 0.054 54.877 54.840 -0.028 0.000 0.866 119 L CB 0.945 42.973 42.059 -0.051 0.000 1.248 119 L HN 0.600 nan 8.230 nan 0.000 0.404 120 N N 4.082 122.741 118.700 -0.068 0.000 2.721 120 N HA -0.194 4.545 4.740 -0.000 0.000 0.249 120 N C 0.940 176.432 175.510 -0.031 0.000 1.072 120 N CA 1.607 54.628 53.050 -0.049 0.000 0.710 120 N CB -1.212 37.237 38.487 -0.064 0.000 0.993 120 N HN 1.345 nan 8.380 nan 0.000 0.547 121 G N -1.342 107.443 108.800 -0.024 0.000 2.159 121 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.256 121 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.256 121 G C -0.155 174.732 174.900 -0.022 0.000 0.977 121 G CA 0.674 45.763 45.100 -0.019 0.000 0.652 121 G HN 0.602 nan 8.290 nan 0.000 0.531 122 E N -0.428 119.756 120.200 -0.026 0.000 2.336 122 E HA 0.571 4.920 4.350 -0.000 0.000 0.267 122 E C -0.538 176.046 176.600 -0.027 0.000 0.906 122 E CA -1.045 55.339 56.400 -0.027 0.000 0.781 122 E CB 1.060 30.742 29.700 -0.029 0.000 1.261 122 E HN -0.029 nan 8.360 nan 0.000 0.436 123 K N 1.398 121.779 120.400 -0.031 0.000 2.183 123 K HA 0.504 4.824 4.320 -0.000 0.000 0.274 123 K C -0.958 175.622 176.600 -0.035 0.000 1.009 123 K CA -0.526 55.739 56.287 -0.037 0.000 0.888 123 K CB 1.762 34.234 32.500 -0.046 0.000 1.078 123 K HN 0.235 nan 8.250 nan 0.000 0.459 124 V N 2.025 121.924 119.914 -0.026 0.000 3.130 124 V HA 0.175 4.295 4.120 -0.000 0.000 0.310 124 V C -0.759 175.321 176.094 -0.022 0.000 1.158 124 V CA -0.849 61.446 62.300 -0.007 0.000 1.029 124 V CB 2.570 34.418 31.823 0.041 0.000 1.057 124 V HN 0.903 nan 8.190 nan 0.000 0.436 125 D N 1.031 121.418 120.400 -0.021 0.000 2.506 125 D HA 0.233 4.872 4.640 -0.000 0.000 0.272 125 D C 0.695 176.994 176.300 -0.002 0.000 1.214 125 D CA -0.287 53.681 54.000 -0.053 0.000 1.067 125 D CB 0.627 41.373 40.800 -0.089 0.000 1.117 125 D HN 0.459 nan 8.370 nan 0.000 0.578 126 Q N -0.949 118.823 119.800 -0.045 0.000 2.170 126 Q HA -0.074 4.266 4.340 -0.000 0.000 0.203 126 Q C 1.999 178.025 176.000 0.044 0.000 0.976 126 Q CA 1.070 56.873 55.803 -0.001 0.000 0.858 126 Q CB -0.069 28.629 28.738 -0.066 0.000 0.907 126 Q HN 0.385 nan 8.270 nan 0.000 0.433 127 V N 1.129 121.041 119.914 -0.003 0.000 2.346 127 V HA -0.196 3.924 4.120 -0.000 0.000 0.244 127 V C 1.529 177.635 176.094 0.019 0.000 1.037 127 V CA 1.736 64.038 62.300 0.002 0.000 1.029 127 V CB -0.375 31.459 31.823 0.019 0.000 0.663 127 V HN 0.269 nan 8.190 nan 0.000 0.454 128 D N -1.012 119.443 120.400 0.092 0.000 2.219 128 D HA -0.176 4.464 4.640 -0.000 0.000 0.205 128 D C 1.881 178.235 176.300 0.091 0.000 0.970 128 D CA 1.264 55.327 54.000 0.104 0.000 0.851 128 D CB -0.145 40.722 40.800 0.112 0.000 0.943 128 D HN 0.569 nan 8.370 nan 0.000 0.488 129 Y N 1.122 121.421 120.300 -0.000 0.000 2.200 129 Y HA -0.144 4.404 4.550 -0.004 0.000 0.290 129 Y C 2.152 178.072 175.900 0.034 0.000 1.137 129 Y CA 0.881 58.989 58.100 0.012 0.000 1.163 129 Y CB -0.310 38.146 38.460 -0.007 0.000 0.988 129 Y HN -0.089 nan 8.280 nan 0.000 0.518 130 L N 0.133 121.405 121.223 0.080 0.000 2.017 130 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 130 L C 2.098 178.831 176.870 -0.229 0.000 1.073 130 L CA 1.761 56.554 54.840 -0.079 0.000 0.745 130 L CB -0.916 41.063 42.059 -0.134 0.000 0.894 130 L HN 0.339 nan 8.230 nan 0.000 0.432 131 L N -0.922 120.181 121.223 -0.200 0.000 2.042 131 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 131 L C 2.755 179.535 176.870 -0.149 0.000 1.076 131 L CA 1.615 56.327 54.840 -0.213 0.000 0.749 131 L CB -0.958 41.007 42.059 -0.157 0.000 0.893 131 L HN 0.532 nan 8.230 nan 0.000 0.432 132 H N 0.017 118.977 119.070 -0.183 0.000 2.321 132 H HA -0.153 4.402 4.556 -0.002 0.000 0.300 132 H C 2.137 177.354 175.328 -0.185 0.000 1.087 132 H CA 1.522 57.466 56.048 -0.173 0.000 1.319 132 H CB 0.255 29.899 29.762 -0.196 0.000 1.379 132 H HN 0.327 nan 8.280 nan 0.000 0.501 133 Q N 0.618 120.329 119.800 -0.149 0.000 2.119 133 Q HA -0.065 4.275 4.340 -0.000 0.000 0.201 133 Q C 2.886 178.881 176.000 -0.010 0.000 0.972 133 Q CA 0.597 56.364 55.803 -0.061 0.000 0.847 133 Q CB -0.218 28.508 28.738 -0.019 0.000 0.903 133 Q HN 0.513 nan 8.270 nan 0.000 0.433 134 L N 0.369 121.458 121.223 -0.223 0.000 2.083 134 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 134 L C 2.294 179.185 176.870 0.036 0.000 1.083 134 L CA 1.258 55.946 54.840 -0.253 0.000 0.752 134 L CB -0.221 41.651 42.059 -0.311 0.000 0.899 134 L HN 0.172 nan 8.230 nan 0.000 0.433 135 K N -0.260 120.106 120.400 -0.056 0.000 2.137 135 K HA -0.033 4.287 4.320 -0.000 0.000 0.202 135 K C 1.483 178.035 176.600 -0.081 0.000 1.052 135 K CA 1.280 57.534 56.287 -0.055 0.000 0.961 135 K CB 0.003 32.401 32.500 -0.170 0.000 0.741 135 K HN 0.313 nan 8.250 nan 0.000 0.452 136 N N -0.065 118.520 118.700 -0.191 0.000 2.322 136 N HA -0.012 4.728 4.740 -0.000 0.000 0.181 136 N C -0.002 175.486 175.510 -0.036 0.000 1.088 136 N CA 0.233 53.181 53.050 -0.170 0.000 0.885 136 N CB 0.536 38.781 38.487 -0.404 0.000 1.013 136 N HN 0.074 nan 8.380 nan 0.000 0.472 137 N N 0.471 119.184 118.700 0.021 0.000 2.703 137 N HA 0.159 4.899 4.740 -0.000 0.000 0.283 137 N C -2.234 173.366 175.510 0.150 0.000 1.851 137 N CA -1.601 51.491 53.050 0.070 0.000 0.826 137 N CB 0.930 39.454 38.487 0.061 0.000 1.239 137 N HN -0.090 nan 8.380 nan 0.000 0.495 138 P HA -0.164 nan 4.420 nan 0.000 0.216 138 P C 1.245 178.669 177.300 0.207 0.000 1.150 138 P CA 1.352 64.572 63.100 0.200 0.000 0.843 138 P CB 0.086 31.868 31.700 0.137 0.000 0.787 139 S N -1.586 114.174 115.700 0.100 0.000 2.607 139 S HA 0.028 4.498 4.470 -0.000 0.000 0.224 139 S C 1.111 175.697 174.600 -0.025 0.000 0.969 139 S CA -0.223 58.009 58.200 0.053 0.000 0.927 139 S CB -1.131 62.092 63.200 0.038 0.000 0.772 139 S HN 0.117 nan 8.310 nan 0.000 0.533 140 S N 1.388 117.001 115.700 -0.145 0.000 2.558 140 S HA 0.103 4.573 4.470 -0.000 0.000 0.291 140 S C 0.844 175.265 174.600 -0.299 0.000 1.306 140 S CA -0.345 57.663 58.200 -0.319 0.000 1.056 140 S CB 0.271 63.113 63.200 -0.597 0.000 0.836 140 S HN 0.589 nan 8.310 nan 0.000 0.504 141 R N 2.606 123.010 120.500 -0.160 0.000 2.426 141 R HA 0.213 4.552 4.340 -0.000 0.000 0.263 141 R C 0.391 176.635 176.300 -0.092 0.000 0.961 141 R CA 0.109 56.162 56.100 -0.080 0.000 1.086 141 R CB 0.163 30.451 30.300 -0.021 0.000 1.186 141 R HN 0.545 nan 8.270 nan 0.000 0.537 142 R N -0.077 120.327 120.500 -0.160 0.000 2.698 142 R HA 0.163 4.503 4.340 -0.000 0.000 0.422 142 R C -0.682 175.619 176.300 0.001 0.000 1.073 142 R CA -0.305 55.756 56.100 -0.065 0.000 1.054 142 R CB 0.531 30.817 30.300 -0.023 0.000 1.373 142 R HN 0.105 nan 8.270 nan 0.000 0.593 143 H N 1.374 120.461 119.070 0.027 0.000 2.923 143 H HA 0.269 4.830 4.556 0.008 0.000 0.251 143 H C -0.157 175.270 175.328 0.165 0.000 1.741 143 H CA 0.042 56.143 56.048 0.089 0.000 1.387 143 H CB -0.116 29.690 29.762 0.074 0.000 1.740 143 H HN 0.182 nan 8.280 nan 0.000 0.544 144 I N 1.735 122.462 120.570 0.263 0.000 2.509 144 I HA 0.196 4.365 4.170 -0.000 0.000 0.293 144 I C 0.372 176.628 176.117 0.232 0.000 1.020 144 I CA -0.720 60.710 61.300 0.217 0.000 1.088 144 I CB 2.325 40.389 38.000 0.106 0.000 1.267 144 I HN 0.278 nan 8.210 nan 0.000 0.430 145 T N 2.668 117.382 114.554 0.267 0.000 2.932 145 T HA 0.819 5.169 4.350 -0.000 0.000 0.289 145 T C -0.659 174.130 174.700 0.149 0.000 1.039 145 T CA -0.801 61.425 62.100 0.210 0.000 1.024 145 T CB 2.257 71.301 68.868 0.294 0.000 1.090 145 T HN 0.427 nan 8.240 nan 0.000 0.496 146 M N 2.306 121.966 119.600 0.100 0.000 2.238 146 M HA 0.460 4.940 4.480 -0.000 0.000 0.278 146 M C -1.151 175.215 176.300 0.109 0.000 1.040 146 M CA -1.002 54.379 55.300 0.135 0.000 0.969 146 M CB 1.260 33.941 32.600 0.135 0.000 1.694 146 M HN 0.703 nan 8.290 nan 0.000 0.472 147 L N 2.892 124.213 121.223 0.164 0.000 2.554 147 L HA 0.211 4.551 4.340 -0.000 0.000 0.225 147 L C 0.351 177.289 176.870 0.113 0.000 1.104 147 L CA 0.056 54.942 54.840 0.077 0.000 0.866 147 L CB 0.128 42.192 42.059 0.008 0.000 1.047 147 L HN 0.659 nan 8.230 nan 0.000 0.468 148 W N 3.404 124.739 121.300 0.058 0.000 1.836 148 W HA 0.092 4.751 4.660 -0.000 0.000 0.449 148 W C 0.044 176.551 176.519 -0.020 0.000 0.787 148 W CA -0.259 57.068 57.345 -0.029 0.000 1.729 148 W CB 0.120 29.507 29.460 -0.123 0.000 1.802 148 W HN 0.048 nan 8.180 nan 0.000 0.257 149 N N 5.911 124.559 118.700 -0.087 0.000 2.406 149 N HA 0.073 4.813 4.740 -0.000 0.000 0.251 149 N C -1.230 174.187 175.510 -0.156 0.000 1.069 149 N CA -1.740 51.278 53.050 -0.053 0.000 0.947 149 N CB 1.437 39.902 38.487 -0.036 0.000 1.111 149 N HN 0.145 nan 8.380 nan 0.000 0.497 150 P HA -0.082 nan 4.420 nan 0.000 0.219 150 P C 0.209 177.463 177.300 -0.077 0.000 1.146 150 P CA 1.016 64.078 63.100 -0.064 0.000 0.808 150 P CB 0.553 32.284 31.700 0.052 0.000 0.779 151 D N -0.172 120.197 120.400 -0.052 0.000 2.323 151 D HA -0.031 4.608 4.640 -0.000 0.000 0.209 151 D C 1.257 177.526 176.300 -0.052 0.000 0.973 151 D CA 0.792 54.770 54.000 -0.037 0.000 0.874 151 D CB 0.110 40.904 40.800 -0.009 0.000 0.930 151 D HN 0.384 nan 8.370 nan 0.000 0.521 152 E N -0.289 119.862 120.200 -0.082 0.000 2.714 152 E HA 0.151 4.500 4.350 -0.000 0.000 0.219 152 E C 1.693 178.194 176.600 -0.165 0.000 0.979 152 E CA -0.099 56.252 56.400 -0.081 0.000 1.092 152 E CB 0.784 30.495 29.700 0.019 0.000 1.049 152 E HN 0.165 nan 8.360 nan 0.000 0.487 153 L N 1.065 122.143 121.223 -0.243 0.000 2.079 153 L HA -0.193 4.146 4.340 -0.000 0.000 0.210 153 L C 1.638 178.374 176.870 -0.223 0.000 1.081 153 L CA 1.154 55.794 54.840 -0.334 0.000 0.752 153 L CB -0.197 41.603 42.059 -0.431 0.000 0.896 153 L HN 0.063 nan 8.230 nan 0.000 0.433 154 D N 0.043 120.342 120.400 -0.167 0.000 2.317 154 D HA -0.034 4.606 4.640 -0.000 0.000 0.211 154 D C 1.832 178.045 176.300 -0.145 0.000 0.966 154 D CA 1.073 54.994 54.000 -0.132 0.000 0.876 154 D CB 0.248 40.986 40.800 -0.103 0.000 0.927 154 D HN 0.307 nan 8.370 nan 0.000 0.519 155 A N -0.035 122.674 122.820 -0.185 0.000 2.307 155 A HA 0.195 4.515 4.320 -0.000 0.000 0.218 155 A C 0.824 178.274 177.584 -0.222 0.000 1.228 155 A CA -0.111 51.767 52.037 -0.265 0.000 0.857 155 A CB -0.163 18.582 19.000 -0.425 0.000 0.897 155 A HN 0.064 nan 8.150 nan 0.000 0.495 156 M N -0.574 118.937 119.600 -0.148 0.000 2.238 156 M HA 0.430 4.910 4.480 -0.000 0.000 0.350 156 M C 1.237 177.517 176.300 -0.034 0.000 1.138 156 M CA -0.308 54.940 55.300 -0.087 0.000 1.040 156 M CB 1.824 34.355 32.600 -0.115 0.000 1.639 156 M HN 0.182 nan 8.290 nan 0.000 0.451 157 A N 3.611 126.452 122.820 0.036 0.000 1.969 157 A HA 0.114 4.434 4.320 -0.000 0.000 0.218 157 A C 0.405 178.041 177.584 0.086 0.000 1.169 157 A CA 1.188 53.285 52.037 0.100 0.000 0.635 157 A CB -0.228 18.888 19.000 0.193 0.000 0.810 157 A HN 0.640 nan 8.150 nan 0.000 0.445 158 L N -3.082 118.162 121.223 0.036 0.000 2.472 158 L HA 0.578 4.918 4.340 -0.000 0.000 0.260 158 L C -0.334 176.524 176.870 -0.020 0.000 0.963 158 L CA -0.992 53.820 54.840 -0.047 0.000 0.829 158 L CB 0.546 42.433 42.059 -0.287 0.000 1.348 158 L HN 0.077 nan 8.230 nan 0.000 0.408 159 T N -0.556 113.967 114.554 -0.052 0.000 2.845 159 T HA 0.707 5.057 4.350 -0.000 0.000 0.288 159 T C -2.247 172.459 174.700 0.011 0.000 0.980 159 T CA -1.446 60.589 62.100 -0.108 0.000 1.071 159 T CB 1.019 69.796 68.868 -0.152 0.000 0.941 159 T HN 0.733 nan 8.240 nan 0.000 0.487 160 P HA 0.154 nan 4.420 nan 0.000 0.268 160 P C 0.374 177.816 177.300 0.237 0.000 1.205 160 P CA -0.472 62.567 63.100 -0.102 0.000 0.771 160 P CB 0.705 32.116 31.700 -0.481 0.000 0.858 161 C N 2.396 121.888 119.300 0.320 0.000 2.587 161 C HA -0.007 4.453 4.460 -0.000 0.000 0.282 161 C C 1.267 176.451 174.990 0.324 0.000 1.277 161 C CA 0.356 59.561 59.018 0.311 0.000 1.702 161 C CB -0.374 27.540 27.740 0.291 0.000 2.113 161 C HN 0.364 nan 8.230 nan 0.000 0.490 162 V N 2.238 122.337 119.914 0.308 0.000 2.322 162 V HA 0.119 4.239 4.120 -0.000 0.000 0.258 162 V C 0.239 176.392 176.094 0.098 0.000 1.074 162 V CA 0.084 62.433 62.300 0.082 0.000 0.909 162 V CB -0.627 31.224 31.823 0.047 0.000 1.090 162 V HN 0.649 nan 8.190 nan 0.000 0.486 163 Y N 2.581 122.883 120.300 0.004 0.000 2.445 163 Y HA 0.535 5.085 4.550 -0.001 0.000 0.247 163 Y C 0.488 176.421 175.900 0.056 0.000 1.129 163 Y CA -0.641 57.492 58.100 0.054 0.000 1.251 163 Y CB 0.372 38.903 38.460 0.118 0.000 1.176 163 Y HN 0.599 nan 8.280 nan 0.000 0.522 164 E N 0.440 120.287 120.200 -0.588 0.000 2.413 164 E HA 0.611 4.961 4.350 -0.000 0.000 0.277 164 E C -1.259 175.185 176.600 -0.262 0.000 0.958 164 E CA -0.892 55.313 56.400 -0.326 0.000 0.779 164 E CB 2.280 31.735 29.700 -0.408 0.000 1.278 164 E HN 0.147 nan 8.360 nan 0.000 0.456 165 T N -1.164 113.362 114.554 -0.048 0.000 2.903 165 T HA 0.518 4.868 4.350 -0.000 0.000 0.299 165 T C -0.828 173.819 174.700 -0.088 0.000 1.093 165 T CA -0.870 61.161 62.100 -0.114 0.000 1.002 165 T CB 1.937 70.829 68.868 0.040 0.000 1.127 165 T HN 0.603 nan 8.240 nan 0.000 0.488 166 Q N 0.805 120.441 119.800 -0.273 0.000 2.331 166 Q HA 0.586 4.925 4.340 -0.000 0.000 0.272 166 Q C -2.132 173.576 176.000 -0.485 0.000 1.062 166 Q CA -0.804 54.855 55.803 -0.240 0.000 0.806 166 Q CB 1.863 30.446 28.738 -0.258 0.000 1.312 166 Q HN 0.784 nan 8.270 nan 0.000 0.431 167 W N 2.207 123.288 121.300 -0.365 0.000 2.781 167 W HA 0.603 5.259 4.660 -0.006 0.000 0.345 167 W C -1.228 175.055 176.519 -0.392 0.000 1.085 167 W CA -0.328 56.867 57.345 -0.251 0.000 1.198 167 W CB 1.302 30.671 29.460 -0.153 0.000 1.423 167 W HN 0.496 nan 8.180 nan 0.000 0.532 168 Y N 0.374 120.850 120.300 0.293 0.000 2.524 168 Y HA 0.645 5.189 4.550 -0.010 0.000 0.347 168 Y C -0.551 175.452 175.900 0.171 0.000 1.005 168 Y CA -1.531 56.696 58.100 0.212 0.000 1.025 168 Y CB 1.701 40.202 38.460 0.068 0.000 1.275 168 Y HN -0.011 nan 8.280 nan 0.000 0.460 169 V N 3.390 123.442 119.914 0.229 0.000 2.407 169 V HA 0.513 4.633 4.120 -0.000 0.000 0.291 169 V C -0.790 175.347 176.094 0.071 0.000 1.018 169 V CA -1.156 61.147 62.300 0.006 0.000 0.842 169 V CB 1.402 33.065 31.823 -0.266 0.000 0.996 169 V HN 0.674 nan 8.190 nan 0.000 0.426 170 K N 3.465 123.939 120.400 0.124 0.000 2.535 170 K HA 0.538 4.858 4.320 -0.000 0.000 0.250 170 K C -0.626 176.079 176.600 0.175 0.000 0.948 170 K CA -1.002 55.328 56.287 0.073 0.000 0.796 170 K CB 1.475 33.944 32.500 -0.052 0.000 1.216 170 K HN 0.681 nan 8.250 nan 0.000 0.432 171 H N 0.696 119.817 119.070 0.085 0.000 2.770 171 H HA -0.174 4.383 4.556 0.002 0.000 0.309 171 H C 0.974 176.358 175.328 0.093 0.000 1.206 171 H CA 1.523 57.620 56.048 0.082 0.000 1.147 171 H CB -1.557 28.252 29.762 0.079 0.000 1.422 171 H HN 1.193 nan 8.280 nan 0.000 0.420 172 G N -0.863 108.073 108.800 0.227 0.000 2.184 172 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.264 172 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.264 172 G C 0.307 175.337 174.900 0.217 0.000 0.975 172 G CA 0.700 45.953 45.100 0.256 0.000 0.642 172 G HN 0.589 nan 8.290 nan 0.000 0.536 173 K N -0.591 119.868 120.400 0.098 0.000 2.207 173 K HA 0.681 5.001 4.320 -0.000 0.000 0.255 173 K C -0.781 175.730 176.600 -0.149 0.000 0.941 173 K CA -1.112 55.158 56.287 -0.028 0.000 0.825 173 K CB 2.238 34.667 32.500 -0.118 0.000 1.119 173 K HN 0.060 nan 8.250 nan 0.000 0.430 174 L N 4.247 125.385 121.223 -0.142 0.000 2.264 174 L HA 0.217 4.557 4.340 -0.000 0.000 0.287 174 L C -0.742 176.116 176.870 -0.021 0.000 1.039 174 L CA 0.004 54.815 54.840 -0.047 0.000 0.829 174 L CB 0.015 42.121 42.059 0.077 0.000 1.211 174 L HN 0.568 nan 8.230 nan 0.000 0.427 175 H N 4.912 124.078 119.070 0.160 0.000 2.472 175 H HA 0.493 5.051 4.556 0.003 0.000 0.335 175 H C -0.964 174.467 175.328 0.171 0.000 1.136 175 H CA -0.827 55.319 56.048 0.163 0.000 1.264 175 H CB 2.461 32.300 29.762 0.129 0.000 1.486 175 H HN 0.451 nan 8.280 nan 0.000 0.517 176 L N 1.743 123.054 121.223 0.146 0.000 2.410 176 L HA 0.330 4.670 4.340 -0.000 0.000 0.270 176 L C -0.595 176.228 176.870 -0.078 0.000 0.983 176 L CA -0.460 54.250 54.840 -0.217 0.000 0.822 176 L CB 2.074 43.875 42.059 -0.429 0.000 1.285 176 L HN 0.709 nan 8.230 nan 0.000 0.409 177 E N 3.574 123.669 120.200 -0.176 0.000 2.210 177 E HA 0.721 5.071 4.350 -0.000 0.000 0.266 177 E C -1.835 174.580 176.600 -0.309 0.000 0.883 177 E CA -0.694 55.618 56.400 -0.148 0.000 0.761 177 E CB 1.953 31.679 29.700 0.044 0.000 1.156 177 E HN 0.558 nan 8.360 nan 0.000 0.412 178 V N 3.875 123.549 119.914 -0.400 0.000 3.001 178 V HA 0.616 4.735 4.120 -0.000 0.000 0.314 178 V C -0.489 175.189 176.094 -0.693 0.000 1.099 178 V CA -0.866 61.100 62.300 -0.557 0.000 0.989 178 V CB 2.106 33.553 31.823 -0.626 0.000 1.040 178 V HN 0.682 nan 8.190 nan 0.000 0.434 179 R N 1.500 121.563 120.500 -0.728 0.000 2.574 179 R HA 0.789 5.129 4.340 -0.000 0.000 0.288 179 R C -1.011 174.899 176.300 -0.650 0.000 1.004 179 R CA -0.358 55.338 56.100 -0.675 0.000 0.895 179 R CB 1.903 31.901 30.300 -0.503 0.000 1.191 179 R HN 0.916 nan 8.270 nan 0.000 0.444 180 A N 3.410 125.967 122.820 -0.439 0.000 2.317 180 A HA 0.319 4.639 4.320 -0.000 0.000 0.327 180 A C 0.689 178.322 177.584 0.082 0.000 1.178 180 A CA -0.855 51.126 52.037 -0.093 0.000 0.817 180 A CB 0.999 20.030 19.000 0.052 0.000 1.189 180 A HN 1.033 nan 8.150 nan 0.000 0.489 181 R N 1.017 121.660 120.500 0.240 0.000 2.148 181 R HA 0.137 4.476 4.340 -0.000 0.000 0.223 181 R C 0.590 176.942 176.300 0.087 0.000 1.088 181 R CA 1.343 57.514 56.100 0.117 0.000 0.985 181 R CB -0.027 30.230 30.300 -0.070 0.000 0.880 181 R HN 0.488 nan 8.270 nan 0.000 0.451 182 S N -0.903 114.882 115.700 0.141 0.000 2.547 182 S HA 0.395 4.865 4.470 -0.000 0.000 0.270 182 S C -1.966 172.732 174.600 0.164 0.000 1.150 182 S CA -0.876 57.427 58.200 0.172 0.000 0.850 182 S CB 1.587 64.924 63.200 0.228 0.000 1.118 182 S HN 0.424 nan 8.310 nan 0.000 0.461 183 N N 1.713 120.438 118.700 0.041 0.000 2.406 183 N HA 0.171 4.911 4.740 -0.000 0.000 0.283 183 N C -2.358 172.931 175.510 -0.368 0.000 1.074 183 N CA -0.513 52.537 53.050 -0.001 0.000 0.916 183 N CB 1.438 40.010 38.487 0.141 0.000 1.639 183 N HN 0.662 nan 8.380 nan 0.000 0.485 184 D N 3.975 124.240 120.400 -0.224 0.000 2.338 184 D HA 0.057 4.697 4.640 -0.000 0.000 0.255 184 D C 1.298 177.584 176.300 -0.022 0.000 1.237 184 D CA -0.044 53.853 54.000 -0.173 0.000 0.883 184 D CB 0.840 41.765 40.800 0.208 0.000 1.087 184 D HN 0.461 nan 8.370 nan 0.000 0.485 185 M N 3.293 122.873 119.600 -0.034 0.000 2.279 185 M HA -0.093 4.387 4.480 -0.000 0.000 0.264 185 M C 1.796 178.196 176.300 0.167 0.000 1.062 185 M CA 0.778 56.125 55.300 0.078 0.000 1.099 185 M CB -1.199 31.399 32.600 -0.003 0.000 1.394 185 M HN 0.537 nan 8.290 nan 0.000 0.426 186 A N 0.069 122.947 122.820 0.097 0.000 1.855 186 A HA 0.019 4.339 4.320 -0.000 0.000 0.213 186 A C 2.230 179.680 177.584 -0.223 0.000 1.195 186 A CA 0.991 52.993 52.037 -0.058 0.000 0.610 186 A CB -0.461 18.419 19.000 -0.200 0.000 0.837 186 A HN 0.444 nan 8.150 nan 0.000 0.444 187 L N -1.711 119.410 121.223 -0.171 0.000 2.286 187 L HA 0.182 4.522 4.340 -0.000 0.000 0.203 187 L C 2.671 179.522 176.870 -0.032 0.000 1.068 187 L CA 0.786 55.521 54.840 -0.175 0.000 0.811 187 L CB -0.423 41.542 42.059 -0.157 0.000 0.989 187 L HN 0.447 nan 8.230 nan 0.000 0.467 188 G N -0.588 108.240 108.800 0.046 0.000 2.441 188 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.212 188 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.212 188 G C 1.297 176.323 174.900 0.211 0.000 1.164 188 G CA 0.263 45.429 45.100 0.110 0.000 0.811 188 G HN 0.259 nan 8.290 nan 0.000 0.535 189 N N 1.457 120.275 118.700 0.196 0.000 2.069 189 N HA -0.093 4.647 4.740 -0.000 0.000 0.191 189 N C -0.364 175.277 175.510 0.217 0.000 1.031 189 N CA 1.465 54.636 53.050 0.202 0.000 0.852 189 N CB -0.490 38.160 38.487 0.271 0.000 1.018 189 N HN 0.138 nan 8.380 nan 0.000 0.423 190 P HA -0.085 nan 4.420 nan 0.000 0.217 190 P C 1.215 178.705 177.300 0.316 0.000 1.150 190 P CA 0.854 64.127 63.100 0.288 0.000 0.832 190 P CB -0.240 31.463 31.700 0.005 0.000 0.787 191 F N 0.657 120.690 119.950 0.138 0.000 2.113 191 F HA -0.164 4.363 4.527 -0.000 0.000 0.297 191 F C 1.892 177.829 175.800 0.229 0.000 1.103 191 F CA 1.544 59.654 58.000 0.182 0.000 1.248 191 F CB -0.629 38.464 39.000 0.155 0.000 0.999 191 F HN -0.182 nan 8.300 nan 0.000 0.475 192 N N 0.259 119.236 118.700 0.462 0.000 2.188 192 N HA -0.135 4.605 4.740 -0.000 0.000 0.184 192 N C 2.014 177.659 175.510 0.225 0.000 1.018 192 N CA 1.493 54.797 53.050 0.424 0.000 0.858 192 N CB -0.547 38.240 38.487 0.499 0.000 0.989 192 N HN 0.236 nan 8.380 nan 0.000 0.426 193 V N 0.840 120.653 119.914 -0.168 0.000 2.323 193 V HA -0.171 3.949 4.120 -0.000 0.000 0.244 193 V C 1.998 178.040 176.094 -0.087 0.000 1.041 193 V CA 1.155 63.219 62.300 -0.393 0.000 1.025 193 V CB -0.605 30.738 31.823 -0.799 0.000 0.656 193 V HN 0.155 nan 8.190 nan 0.000 0.451 194 F N 1.073 120.902 119.950 -0.202 0.000 2.134 194 F HA -0.230 4.297 4.527 0.001 0.000 0.299 194 F C 2.599 178.258 175.800 -0.235 0.000 1.097 194 F CA 2.332 60.193 58.000 -0.232 0.000 1.264 194 F CB -0.446 38.451 39.000 -0.172 0.000 1.001 194 F HN 0.198 nan 8.300 nan 0.000 0.479 195 Q N -0.985 118.663 119.800 -0.253 0.000 2.084 195 Q HA -0.267 4.072 4.340 -0.000 0.000 0.202 195 Q C 2.027 177.745 176.000 -0.470 0.000 0.978 195 Q CA 2.108 57.666 55.803 -0.409 0.000 0.844 195 Q CB -0.646 27.962 28.738 -0.216 0.000 0.898 195 Q HN 0.567 nan 8.270 nan 0.000 0.426 196 Y N 0.675 120.867 120.300 -0.182 0.000 2.395 196 Y HA -0.057 4.493 4.550 -0.001 0.000 0.293 196 Y C 2.198 177.817 175.900 -0.469 0.000 1.123 196 Y CA 1.159 59.160 58.100 -0.165 0.000 1.227 196 Y CB -0.120 38.443 38.460 0.172 0.000 1.012 196 Y HN 0.329 nan 8.280 nan 0.000 0.552 197 N N 0.157 118.443 118.700 -0.690 0.000 2.188 197 N HA -0.140 4.600 4.740 -0.000 0.000 0.184 197 N C 1.738 176.837 175.510 -0.686 0.000 1.018 197 N CA 1.199 53.633 53.050 -1.028 0.000 0.858 197 N CB -0.003 37.839 38.487 -1.074 0.000 0.989 197 N HN 0.179 nan 8.380 nan 0.000 0.426 198 V N 1.689 121.150 119.914 -0.756 0.000 2.407 198 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 198 V C 2.501 178.300 176.094 -0.491 0.000 1.055 198 V CA 1.073 62.977 62.300 -0.659 0.000 1.049 198 V CB -0.545 30.764 31.823 -0.856 0.000 0.662 198 V HN 0.284 nan 8.190 nan 0.000 0.455 199 L N -0.108 120.806 121.223 -0.515 0.000 2.083 199 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 199 L C 2.480 179.257 176.870 -0.155 0.000 1.083 199 L CA 2.121 56.718 54.840 -0.406 0.000 0.752 199 L CB -0.711 40.968 42.059 -0.634 0.000 0.899 199 L HN 0.381 nan 8.230 nan 0.000 0.433 200 Q N -0.586 119.122 119.800 -0.154 0.000 2.030 200 Q HA -0.264 4.076 4.340 -0.000 0.000 0.204 200 Q C 2.358 178.349 176.000 -0.015 0.000 0.986 200 Q CA 2.119 57.931 55.803 0.015 0.000 0.843 200 Q CB -0.097 28.549 28.738 -0.152 0.000 0.904 200 Q HN 0.490 nan 8.270 nan 0.000 0.420 201 R N -0.390 120.023 120.500 -0.144 0.000 2.091 201 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 201 R C 2.403 178.642 176.300 -0.101 0.000 1.136 201 R CA 1.863 57.891 56.100 -0.120 0.000 0.959 201 R CB -0.283 29.917 30.300 -0.167 0.000 0.856 201 R HN 0.373 nan 8.270 nan 0.000 0.437 202 M N 0.058 119.554 119.600 -0.173 0.000 2.086 202 M HA -0.173 4.306 4.480 -0.000 0.000 0.261 202 M C 2.243 178.571 176.300 0.047 0.000 1.067 202 M CA 1.741 56.900 55.300 -0.237 0.000 1.116 202 M CB -0.219 32.152 32.600 -0.382 0.000 1.348 202 M HN 0.122 nan 8.290 nan 0.000 0.407 203 I N -0.291 120.295 120.570 0.026 0.000 2.353 203 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 203 I C 2.637 178.756 176.117 0.004 0.000 1.119 203 I CA 0.912 62.188 61.300 -0.040 0.000 1.417 203 I CB -0.452 37.331 38.000 -0.362 0.000 1.078 203 I HN 0.237 nan 8.210 nan 0.000 0.421 204 A N 0.176 123.031 122.820 0.057 0.000 1.933 204 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 204 A C 2.297 179.913 177.584 0.052 0.000 1.175 204 A CA 1.857 53.954 52.037 0.100 0.000 0.628 204 A CB -0.657 18.401 19.000 0.097 0.000 0.814 204 A HN 0.524 nan 8.150 nan 0.000 0.444 205 Q N 0.163 119.994 119.800 0.053 0.000 2.079 205 Q HA -0.122 4.218 4.340 -0.000 0.000 0.200 205 Q C 1.791 177.811 176.000 0.033 0.000 0.974 205 Q CA 2.282 58.114 55.803 0.049 0.000 0.840 205 Q CB -0.273 28.531 28.738 0.109 0.000 0.898 205 Q HN 0.672 nan 8.270 nan 0.000 0.430 206 V N -1.852 118.108 119.914 0.077 0.000 3.541 206 V HA 0.049 4.168 4.120 -0.000 0.000 0.267 206 V C 1.606 177.672 176.094 -0.047 0.000 1.213 206 V CA 1.252 63.574 62.300 0.036 0.000 1.149 206 V CB -0.299 31.601 31.823 0.129 0.000 0.822 206 V HN 0.488 nan 8.190 nan 0.000 0.462 207 T N -3.759 110.745 114.554 -0.084 0.000 3.023 207 T HA 0.457 4.806 4.350 -0.000 0.000 0.253 207 T C 1.563 176.019 174.700 -0.408 0.000 1.038 207 T CA 0.664 62.657 62.100 -0.179 0.000 0.962 207 T CB 0.392 69.216 68.868 -0.073 0.000 1.018 207 T HN 1.549 nan 8.240 nan 0.000 0.521 208 G N 0.847 109.469 108.800 -0.298 0.000 2.149 208 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.235 208 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.235 208 G C -0.348 174.292 174.900 -0.433 0.000 1.018 208 G CA -0.024 44.868 45.100 -0.347 0.000 0.728 208 G HN 0.596 nan 8.290 nan 0.000 0.508 209 Y N -0.118 120.170 120.300 -0.021 0.000 2.567 209 Y HA 0.647 5.199 4.550 0.003 0.000 0.333 209 Y C 0.925 176.818 175.900 -0.012 0.000 1.106 209 Y CA -1.203 56.891 58.100 -0.010 0.000 1.157 209 Y CB 0.891 39.351 38.460 -0.000 0.000 1.277 209 Y HN 0.189 nan 8.280 nan 0.000 0.490 210 E N 0.635 120.948 120.200 0.189 0.000 2.351 210 E HA 0.324 4.674 4.350 -0.000 0.000 0.255 210 E C -1.084 175.548 176.600 0.054 0.000 1.188 210 E CA -0.620 55.831 56.400 0.085 0.000 0.940 210 E CB 0.785 30.523 29.700 0.063 0.000 1.094 210 E HN 0.425 nan 8.360 nan 0.000 0.474 211 L N 1.189 122.414 121.223 0.003 0.000 2.276 211 L HA 0.306 4.646 4.340 -0.000 0.000 0.286 211 L C 0.717 177.520 176.870 -0.111 0.000 1.061 211 L CA -0.364 54.455 54.840 -0.036 0.000 0.807 211 L CB 1.154 43.195 42.059 -0.030 0.000 1.177 211 L HN 0.579 nan 8.230 nan 0.000 0.429 212 G N 2.228 110.882 108.800 -0.242 0.000 2.695 212 G HA2 0.232 4.192 3.960 -0.000 0.000 0.213 212 G HA3 0.232 4.192 3.960 -0.000 0.000 0.213 212 G C -0.581 174.231 174.900 -0.147 0.000 1.406 212 G CA -0.410 44.382 45.100 -0.514 0.000 1.049 212 G HN 0.575 nan 8.290 nan 0.000 0.573 213 E N -1.472 118.756 120.200 0.047 0.000 2.392 213 E HA 0.344 4.694 4.350 -0.000 0.000 0.259 213 E C -1.517 175.232 176.600 0.249 0.000 1.108 213 E CA -0.444 56.085 56.400 0.215 0.000 0.916 213 E CB 0.714 30.580 29.700 0.277 0.000 0.989 213 E HN 0.336 nan 8.360 nan 0.000 0.432 214 Y N 3.588 123.960 120.300 0.120 0.000 2.338 214 Y HA 0.461 5.010 4.550 -0.001 0.000 0.333 214 Y C -1.572 174.428 175.900 0.167 0.000 0.968 214 Y CA -0.935 57.231 58.100 0.109 0.000 1.123 214 Y CB 0.635 39.160 38.460 0.107 0.000 1.165 214 Y HN 0.393 nan 8.280 nan 0.000 0.452 215 I N 7.056 127.454 120.570 -0.286 0.000 2.509 215 I HA 0.406 4.576 4.170 -0.000 0.000 0.293 215 I C -1.470 174.395 176.117 -0.420 0.000 1.020 215 I CA -0.769 60.354 61.300 -0.295 0.000 1.088 215 I CB 1.921 39.824 38.000 -0.162 0.000 1.267 215 I HN 0.589 nan 8.210 nan 0.000 0.430 216 F N 6.036 125.725 119.950 -0.435 0.000 2.553 216 F HA 0.498 5.025 4.527 0.001 0.000 0.335 216 F C -0.711 174.976 175.800 -0.189 0.000 1.148 216 F CA -0.489 57.305 58.000 -0.344 0.000 0.963 216 F CB 0.935 39.745 39.000 -0.317 0.000 1.217 216 F HN 0.373 nan 8.300 nan 0.000 0.441 217 N N 6.213 124.689 118.700 -0.374 0.000 2.443 217 N HA 0.612 5.351 4.740 -0.000 0.000 0.295 217 N C -1.264 174.143 175.510 -0.171 0.000 1.076 217 N CA -0.290 52.645 53.050 -0.191 0.000 0.919 217 N CB 2.413 40.767 38.487 -0.222 0.000 1.176 217 N HN 0.469 nan 8.380 nan 0.000 0.487 218 I N 0.009 120.580 120.570 0.000 0.000 2.533 218 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 218 I C 1.305 177.443 176.117 0.034 0.000 1.056 218 I CA -0.561 60.773 61.300 0.056 0.000 1.057 218 I CB 2.211 40.316 38.000 0.175 0.000 1.240 218 I HN 0.582 nan 8.210 nan 0.000 0.423 219 G N 3.172 111.992 108.800 0.033 0.000 2.624 219 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.216 219 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.216 219 G C 0.232 175.160 174.900 0.047 0.000 1.274 219 G CA 0.214 45.329 45.100 0.024 0.000 0.856 219 G HN 0.600 nan 8.290 nan 0.000 0.555 220 D N 0.608 121.052 120.400 0.074 0.000 2.380 220 D HA 0.266 4.905 4.640 -0.000 0.000 0.230 220 D C -0.610 175.779 176.300 0.149 0.000 1.154 220 D CA -0.322 53.746 54.000 0.114 0.000 0.859 220 D CB 0.721 41.604 40.800 0.139 0.000 1.045 220 D HN 0.029 nan 8.370 nan 0.000 0.495 221 C N 5.162 124.522 119.300 0.100 0.000 2.246 221 C HA 0.456 4.915 4.460 -0.000 0.000 0.329 221 C C -0.022 175.009 174.990 0.069 0.000 1.221 221 C CA -0.751 58.292 59.018 0.042 0.000 1.697 221 C CB -1.164 26.601 27.740 0.041 0.000 2.312 221 C HN 0.628 nan 8.230 nan 0.000 0.509 222 H N -0.056 119.032 119.070 0.030 0.000 2.821 222 H HA 0.824 5.379 4.556 -0.001 0.000 0.373 222 H C -0.831 174.493 175.328 -0.007 0.000 1.165 222 H CA -1.056 54.980 56.048 -0.020 0.000 1.154 222 H CB 1.178 30.886 29.762 -0.091 0.000 1.765 222 H HN 0.471 nan 8.280 nan 0.000 0.549 223 V N 0.104 120.090 119.914 0.119 0.000 2.638 223 V HA 0.437 4.557 4.120 -0.000 0.000 0.306 223 V C -1.177 174.977 176.094 0.101 0.000 1.052 223 V CA -1.092 61.303 62.300 0.158 0.000 0.885 223 V CB 0.839 32.762 31.823 0.167 0.000 0.999 223 V HN 0.806 nan 8.190 nan 0.000 0.424 224 Y N 3.198 123.641 120.300 0.238 0.000 2.511 224 Y HA 0.284 4.834 4.550 -0.000 0.000 0.332 224 Y C 2.318 178.326 175.900 0.180 0.000 1.177 224 Y CA 0.963 59.167 58.100 0.172 0.000 1.422 224 Y CB 1.418 39.927 38.460 0.081 0.000 1.271 224 Y HN 0.976 nan 8.280 nan 0.000 0.550 225 T N -0.586 114.179 114.554 0.352 0.000 2.737 225 T HA -0.239 4.111 4.350 -0.000 0.000 0.269 225 T C 1.593 176.387 174.700 0.155 0.000 1.040 225 T CA 1.549 63.790 62.100 0.235 0.000 1.142 225 T CB -0.160 68.842 68.868 0.224 0.000 0.861 225 T HN 0.657 nan 8.240 nan 0.000 0.456 226 R N 0.179 120.717 120.500 0.064 0.000 2.316 226 R HA 0.085 4.425 4.340 -0.000 0.000 0.202 226 R C 1.913 178.257 176.300 0.074 0.000 1.029 226 R CA 0.809 56.812 56.100 -0.160 0.000 1.018 226 R CB -0.323 29.539 30.300 -0.729 0.000 0.888 226 R HN 0.708 nan 8.270 nan 0.000 0.471 227 H N -0.547 118.675 119.070 0.253 0.000 2.551 227 H HA 0.114 4.670 4.556 -0.001 0.000 0.266 227 H C 1.797 177.289 175.328 0.273 0.000 0.964 227 H CA -0.066 56.196 56.048 0.357 0.000 1.180 227 H CB 0.322 30.377 29.762 0.489 0.000 1.408 227 H HN 0.096 nan 8.280 nan 0.000 0.563 228 I N 0.897 121.635 120.570 0.280 0.000 2.163 228 I HA -0.307 3.862 4.170 -0.000 0.000 0.243 228 I C 2.355 178.553 176.117 0.136 0.000 1.085 228 I CA 1.705 63.117 61.300 0.186 0.000 1.347 228 I CB -0.116 37.961 38.000 0.127 0.000 1.044 228 I HN 0.290 nan 8.210 nan 0.000 0.408 229 D N 0.990 121.446 120.400 0.092 0.000 2.116 229 D HA -0.234 4.405 4.640 -0.000 0.000 0.193 229 D C 1.897 178.222 176.300 0.041 0.000 0.998 229 D CA 1.653 55.681 54.000 0.047 0.000 0.836 229 D CB -0.081 40.724 40.800 0.008 0.000 0.951 229 D HN 0.157 nan 8.370 nan 0.000 0.449 230 N N -0.411 118.311 118.700 0.036 0.000 2.244 230 N HA -0.068 4.671 4.740 -0.000 0.000 0.183 230 N C 1.868 177.446 175.510 0.114 0.000 1.016 230 N CA 0.501 53.534 53.050 -0.028 0.000 0.866 230 N CB -0.234 38.070 38.487 -0.306 0.000 0.980 230 N HN 0.334 nan 8.380 nan 0.000 0.430 231 L N 0.730 122.082 121.223 0.215 0.000 2.156 231 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 231 L C 2.152 179.095 176.870 0.121 0.000 1.095 231 L CA 0.954 55.923 54.840 0.214 0.000 0.770 231 L CB -0.189 41.992 42.059 0.204 0.000 0.914 231 L HN 0.101 nan 8.230 nan 0.000 0.439 232 K N 0.293 120.746 120.400 0.088 0.000 2.057 232 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 232 K C 2.080 178.706 176.600 0.044 0.000 1.049 232 K CA 1.291 57.610 56.287 0.053 0.000 0.931 232 K CB -0.145 32.380 32.500 0.040 0.000 0.714 232 K HN 0.225 nan 8.250 nan 0.000 0.440 233 I N 1.254 121.848 120.570 0.040 0.000 2.127 233 I HA -0.344 3.826 4.170 -0.000 0.000 0.241 233 I C 2.571 178.713 176.117 0.041 0.000 1.075 233 I CA 1.431 62.747 61.300 0.027 0.000 1.334 233 I CB -0.276 37.727 38.000 0.006 0.000 1.040 233 I HN 0.254 nan 8.210 nan 0.000 0.405 234 Q N 0.017 119.862 119.800 0.074 0.000 2.112 234 Q HA -0.262 4.077 4.340 -0.000 0.000 0.206 234 Q C 2.332 178.373 176.000 0.068 0.000 0.987 234 Q CA 1.797 57.655 55.803 0.091 0.000 0.858 234 Q CB -0.133 28.705 28.738 0.166 0.000 0.905 234 Q HN 0.531 nan 8.270 nan 0.000 0.420 235 M N -0.240 119.399 119.600 0.066 0.000 2.279 235 M HA -0.166 4.314 4.480 -0.000 0.000 0.264 235 M C 1.123 177.435 176.300 0.019 0.000 1.062 235 M CA 1.338 56.664 55.300 0.044 0.000 1.099 235 M CB 0.071 32.692 32.600 0.035 0.000 1.394 235 M HN 0.136 nan 8.290 nan 0.000 0.426 236 E N -0.618 119.591 120.200 0.015 0.000 2.479 236 E HA 0.058 4.408 4.350 -0.000 0.000 0.193 236 E C 0.322 176.915 176.600 -0.012 0.000 1.049 236 E CA -0.156 56.245 56.400 0.001 0.000 0.870 236 E CB 0.342 30.044 29.700 0.004 0.000 0.944 236 E HN 0.323 nan 8.360 nan 0.000 0.492 237 R N 1.446 121.938 120.500 -0.015 0.000 2.615 237 R HA 0.109 4.449 4.340 -0.000 0.000 0.270 237 R C 0.153 176.391 176.300 -0.103 0.000 1.081 237 R CA -0.130 55.946 56.100 -0.040 0.000 1.154 237 R CB 0.560 30.847 30.300 -0.021 0.000 1.063 237 R HN 0.020 nan 8.270 nan 0.000 0.519 238 E N 1.162 121.267 120.200 -0.158 0.000 2.415 238 E HA -0.076 4.274 4.350 -0.000 0.000 0.262 238 E C -0.835 175.440 176.600 -0.542 0.000 1.038 238 E CA 0.299 56.516 56.400 -0.306 0.000 0.921 238 E CB 0.654 30.179 29.700 -0.291 0.000 0.950 238 E HN 0.329 nan 8.360 nan 0.000 0.438 239 Q N 2.454 121.947 119.800 -0.513 0.000 2.312 239 Q HA 0.371 4.710 4.340 -0.000 0.000 0.263 239 Q C -1.145 174.510 176.000 -0.575 0.000 0.995 239 Q CA -0.735 54.793 55.803 -0.458 0.000 0.853 239 Q CB 1.302 29.939 28.738 -0.168 0.000 1.300 239 Q HN 0.387 nan 8.270 nan 0.000 0.448 240 F N 0.323 120.306 119.950 0.055 0.000 2.518 240 F HA 0.318 4.845 4.527 -0.001 0.000 0.338 240 F C 0.884 176.724 175.800 0.066 0.000 1.065 240 F CA -1.072 56.959 58.000 0.053 0.000 1.012 240 F CB 0.802 39.833 39.000 0.051 0.000 1.297 240 F HN 0.384 nan 8.300 nan 0.000 0.489 241 E N 0.361 120.729 120.200 0.279 0.000 2.392 241 E HA 0.451 4.801 4.350 -0.000 0.000 0.259 241 E C -0.473 176.228 176.600 0.170 0.000 1.108 241 E CA -0.500 56.003 56.400 0.171 0.000 0.916 241 E CB 0.899 30.676 29.700 0.128 0.000 0.989 241 E HN 0.610 nan 8.360 nan 0.000 0.432 242 A N 3.411 126.301 122.820 0.118 0.000 2.407 242 A HA 0.289 4.609 4.320 -0.000 0.000 0.248 242 A C -1.952 175.664 177.584 0.052 0.000 1.082 242 A CA -1.091 50.997 52.037 0.086 0.000 0.785 242 A CB -0.211 18.821 19.000 0.052 0.000 1.020 242 A HN 0.367 nan 8.150 nan 0.000 0.489 243 P HA 0.182 nan 4.420 nan 0.000 0.274 243 P C -0.566 176.701 177.300 -0.054 0.000 1.246 243 P CA -0.360 62.720 63.100 -0.034 0.000 0.795 243 P CB 0.701 32.311 31.700 -0.150 0.000 1.006 244 E N 0.897 121.077 120.200 -0.033 0.000 2.266 244 E HA 0.319 4.668 4.350 -0.000 0.000 0.277 244 E C -1.232 175.355 176.600 -0.022 0.000 1.018 244 E CA -0.852 55.542 56.400 -0.011 0.000 0.840 244 E CB 0.794 30.508 29.700 0.023 0.000 1.082 244 E HN 0.240 nan 8.360 nan 0.000 0.395 245 L N 6.511 127.732 121.223 -0.003 0.000 2.277 245 L HA 0.349 4.689 4.340 -0.000 0.000 0.284 245 L C -1.395 175.533 176.870 0.097 0.000 1.028 245 L CA -0.477 54.376 54.840 0.023 0.000 0.835 245 L CB 0.470 42.532 42.059 0.004 0.000 1.215 245 L HN 0.603 nan 8.230 nan 0.000 0.425 246 W N 7.359 128.645 121.300 -0.023 0.000 2.287 246 W HA 0.614 5.274 4.660 0.001 0.000 0.313 246 W C -1.056 175.458 176.519 -0.008 0.000 1.267 246 W CA -0.491 56.846 57.345 -0.013 0.000 1.201 246 W CB 0.570 30.024 29.460 -0.010 0.000 1.196 246 W HN 0.436 nan 8.180 nan 0.000 0.536 247 I N 6.551 126.630 120.570 -0.819 0.000 2.498 247 I HA 0.068 4.238 4.170 -0.000 0.000 0.290 247 I C 0.033 175.312 176.117 -1.397 0.000 1.032 247 I CA -1.267 59.477 61.300 -0.926 0.000 1.073 247 I CB 1.565 39.285 38.000 -0.465 0.000 1.251 247 I HN 0.403 nan 8.210 nan 0.000 0.426 248 N N 8.172 126.009 118.700 -1.438 0.000 2.417 248 N HA 0.022 4.762 4.740 -0.000 0.000 0.272 248 N C -1.822 173.393 175.510 -0.492 0.000 1.304 248 N CA -1.192 51.245 53.050 -1.022 0.000 0.906 248 N CB 0.934 39.094 38.487 -0.545 0.000 1.135 248 N HN 0.277 nan 8.380 nan 0.000 0.483 249 P HA -0.081 nan 4.420 nan 0.000 0.225 249 P C 0.274 177.486 177.300 -0.147 0.000 1.148 249 P CA 1.136 64.130 63.100 -0.178 0.000 0.779 249 P CB 0.265 31.919 31.700 -0.076 0.000 0.780 250 E N -0.918 119.194 120.200 -0.147 0.000 2.482 250 E HA 0.022 4.372 4.350 -0.000 0.000 0.196 250 E C 0.052 176.523 176.600 -0.215 0.000 1.047 250 E CA 0.027 56.345 56.400 -0.137 0.000 0.869 250 E CB 0.040 29.690 29.700 -0.083 0.000 0.836 250 E HN 0.081 nan 8.360 nan 0.000 0.520 251 V N 1.690 121.395 119.914 -0.348 0.000 2.461 251 V HA 0.063 4.182 4.120 -0.000 0.000 0.275 251 V C 0.789 176.635 176.094 -0.415 0.000 1.047 251 V CA 0.264 62.238 62.300 -0.542 0.000 0.955 251 V CB 1.372 32.480 31.823 -1.191 0.000 0.988 251 V HN 0.087 nan 8.190 nan 0.000 0.471 252 K N 1.792 122.012 120.400 -0.300 0.000 2.412 252 K HA 0.211 4.531 4.320 -0.000 0.000 0.202 252 K C -0.149 176.378 176.600 -0.122 0.000 1.102 252 K CA -0.089 56.096 56.287 -0.171 0.000 1.027 252 K CB 0.626 33.057 32.500 -0.116 0.000 0.931 252 K HN 0.728 nan 8.250 nan 0.000 0.557 253 D N -0.575 119.730 120.400 -0.159 0.000 2.375 253 D HA 0.097 4.736 4.640 -0.000 0.000 0.247 253 D C 0.237 176.525 176.300 -0.020 0.000 1.061 253 D CA -0.694 53.293 54.000 -0.022 0.000 0.834 253 D CB 0.935 41.754 40.800 0.032 0.000 1.247 253 D HN -0.135 nan 8.370 nan 0.000 0.489 254 F N 3.028 122.942 119.950 -0.060 0.000 2.192 254 F HA -0.185 4.343 4.527 0.002 0.000 0.301 254 F C 0.705 176.423 175.800 -0.136 0.000 1.079 254 F CA 1.525 59.493 58.000 -0.053 0.000 1.303 254 F CB -0.108 38.689 39.000 -0.337 0.000 1.024 254 F HN 0.523 nan 8.300 nan 0.000 0.494 255 Y N -0.548 119.834 120.300 0.137 0.000 2.502 255 Y HA 0.029 4.578 4.550 -0.001 0.000 0.295 255 Y C 1.492 177.377 175.900 -0.025 0.000 1.193 255 Y CA 0.236 58.366 58.100 0.050 0.000 1.295 255 Y CB -0.503 38.018 38.460 0.102 0.000 1.059 255 Y HN 0.026 nan 8.280 nan 0.000 0.514 256 D N -1.089 119.294 120.400 -0.030 0.000 2.379 256 D HA 0.044 4.684 4.640 -0.000 0.000 0.208 256 D C -0.162 176.047 176.300 -0.152 0.000 1.065 256 D CA 0.172 54.106 54.000 -0.110 0.000 0.848 256 D CB 0.037 40.707 40.800 -0.217 0.000 0.949 256 D HN 0.043 nan 8.370 nan 0.000 0.509 257 F N 1.577 121.445 119.950 -0.137 0.000 2.471 257 F HA 0.213 4.740 4.527 -0.001 0.000 0.353 257 F C 1.564 177.356 175.800 -0.012 0.000 1.113 257 F CA 0.023 57.950 58.000 -0.122 0.000 1.262 257 F CB 0.758 39.673 39.000 -0.140 0.000 1.146 257 F HN -0.254 nan 8.300 nan 0.000 0.578 258 T N 0.162 114.872 114.554 0.260 0.000 2.838 258 T HA 0.355 4.705 4.350 -0.000 0.000 0.292 258 T C 0.571 175.471 174.700 0.335 0.000 1.113 258 T CA -0.735 61.497 62.100 0.220 0.000 1.008 258 T CB 1.139 70.084 68.868 0.128 0.000 1.259 258 T HN 0.389 nan 8.240 nan 0.000 0.520 259 I N 0.887 121.619 120.570 0.270 0.000 2.335 259 I HA -0.081 4.089 4.170 -0.000 0.000 0.251 259 I C 1.420 177.758 176.117 0.369 0.000 1.129 259 I CA 1.574 63.067 61.300 0.321 0.000 1.402 259 I CB -0.552 37.535 38.000 0.145 0.000 1.069 259 I HN 0.647 nan 8.210 nan 0.000 0.424 260 D N 0.397 120.950 120.400 0.255 0.000 2.378 260 D HA -0.101 4.538 4.640 -0.000 0.000 0.227 260 D C 0.821 177.295 176.300 0.290 0.000 1.012 260 D CA 0.585 54.736 54.000 0.251 0.000 0.905 260 D CB -0.233 40.669 40.800 0.170 0.000 0.895 260 D HN 0.462 nan 8.370 nan 0.000 0.532 261 D N -0.319 120.185 120.400 0.172 0.000 2.328 261 D HA 0.057 4.697 4.640 -0.000 0.000 0.221 261 D C -0.179 175.849 176.300 -0.453 0.000 1.072 261 D CA 0.122 54.037 54.000 -0.141 0.000 0.850 261 D CB 0.216 40.813 40.800 -0.338 0.000 0.922 261 D HN 0.137 nan 8.370 nan 0.000 0.516 262 F N 0.771 120.913 119.950 0.321 0.000 2.556 262 F HA 0.347 4.873 4.527 -0.001 0.000 0.314 262 F C 0.225 176.336 175.800 0.518 0.000 1.106 262 F CA -1.089 57.104 58.000 0.321 0.000 0.911 262 F CB 2.223 41.391 39.000 0.279 0.000 1.190 262 F HN -0.409 nan 8.300 nan 0.000 0.448 263 K N 3.345 124.104 120.400 0.598 0.000 2.550 263 K HA 0.603 4.922 4.320 -0.000 0.000 0.252 263 K C -2.367 174.250 176.600 0.029 0.000 0.943 263 K CA -0.790 55.727 56.287 0.383 0.000 0.806 263 K CB 2.129 34.837 32.500 0.345 0.000 1.289 263 K HN 0.592 nan 8.250 nan 0.000 0.435 264 L N 5.060 126.016 121.223 -0.445 0.000 2.292 264 L HA 0.509 4.848 4.340 -0.000 0.000 0.284 264 L C -0.925 175.809 176.870 -0.227 0.000 1.065 264 L CA -0.360 54.163 54.840 -0.527 0.000 0.806 264 L CB 1.006 42.354 42.059 -1.185 0.000 1.175 264 L HN 0.647 nan 8.230 nan 0.000 0.431 265 I N 4.574 125.075 120.570 -0.115 0.000 2.433 265 I HA 0.338 4.508 4.170 -0.000 0.000 0.292 265 I C 0.258 176.369 176.117 -0.010 0.000 1.001 265 I CA -0.697 60.582 61.300 -0.036 0.000 1.119 265 I CB 1.448 39.442 38.000 -0.010 0.000 1.289 265 I HN 0.747 nan 8.210 nan 0.000 0.438 266 N N 3.901 122.610 118.700 0.016 0.000 2.783 266 N HA -0.294 4.446 4.740 -0.000 0.000 0.247 266 N C -0.949 174.621 175.510 0.098 0.000 1.089 266 N CA 0.380 53.447 53.050 0.028 0.000 0.690 266 N CB -1.021 37.473 38.487 0.013 0.000 0.991 266 N HN 0.516 nan 8.380 nan 0.000 0.552 267 Y N 1.600 121.864 120.300 -0.060 0.000 2.613 267 Y HA 0.362 4.912 4.550 0.000 0.000 0.354 267 Y C 0.247 176.161 175.900 0.023 0.000 1.063 267 Y CA -0.630 57.455 58.100 -0.025 0.000 1.384 267 Y CB -0.088 38.331 38.460 -0.069 0.000 1.199 267 Y HN 0.055 nan 8.280 nan 0.000 0.517 268 K N 5.597 126.029 120.400 0.053 0.000 2.130 268 K HA 0.416 4.736 4.320 -0.000 0.000 0.268 268 K C -1.004 175.534 176.600 -0.103 0.000 0.983 268 K CA -0.583 55.539 56.287 -0.276 0.000 0.893 268 K CB 1.212 33.400 32.500 -0.521 0.000 1.066 268 K HN 0.797 nan 8.250 nan 0.000 0.450 269 H N -1.714 117.271 119.070 -0.143 0.000 2.981 269 H HA 0.459 5.015 4.556 -0.000 0.000 0.327 269 H C -0.211 175.176 175.328 0.097 0.000 1.342 269 H CA -1.209 54.850 56.048 0.018 0.000 1.123 269 H CB 0.461 30.022 29.762 -0.334 0.000 1.851 269 H HN 0.629 nan 8.280 nan 0.000 0.531 270 G N -0.107 108.867 108.800 0.289 0.000 2.616 270 G HA2 0.247 4.207 3.960 -0.000 0.000 0.268 270 G HA3 0.247 4.207 3.960 -0.000 0.000 0.268 270 G C -0.571 174.456 174.900 0.211 0.000 1.213 270 G CA -0.515 44.703 45.100 0.197 0.000 0.926 270 G HN 0.694 nan 8.290 nan 0.000 0.523 271 D N -0.592 119.878 120.400 0.117 0.000 2.362 271 D HA 0.147 4.786 4.640 -0.000 0.000 0.238 271 D C 0.618 176.967 176.300 0.082 0.000 1.212 271 D CA 0.135 54.190 54.000 0.092 0.000 0.902 271 D CB 0.830 41.655 40.800 0.043 0.000 1.180 271 D HN 0.322 nan 8.370 nan 0.000 0.445 272 K N 0.531 120.968 120.400 0.061 0.000 2.401 272 K HA 0.253 4.573 4.320 -0.000 0.000 0.278 272 K C -0.849 175.746 176.600 -0.008 0.000 1.018 272 K CA 0.052 56.363 56.287 0.039 0.000 0.981 272 K CB 0.255 32.775 32.500 0.033 0.000 0.933 272 K HN 0.295 nan 8.250 nan 0.000 0.477 273 L N 4.697 125.900 121.223 -0.033 0.000 2.365 273 L HA 0.417 4.757 4.340 -0.000 0.000 0.273 273 L C -1.138 175.577 176.870 -0.257 0.000 1.000 273 L CA -1.338 53.383 54.840 -0.198 0.000 0.819 273 L CB 1.442 43.305 42.059 -0.326 0.000 1.284 273 L HN 0.475 nan 8.230 nan 0.000 0.418 274 L N 3.125 124.167 121.223 -0.302 0.000 2.272 274 L HA 0.464 4.803 4.340 -0.000 0.000 0.289 274 L C -0.677 175.998 176.870 -0.325 0.000 1.032 274 L CA 0.075 54.807 54.840 -0.180 0.000 0.810 274 L CB 0.759 42.763 42.059 -0.092 0.000 1.205 274 L HN 0.223 nan 8.230 nan 0.000 0.422 275 F N 1.478 121.400 119.950 -0.047 0.000 2.427 275 F HA 0.400 4.927 4.527 0.000 0.000 0.346 275 F C 0.747 176.578 175.800 0.051 0.000 1.120 275 F CA -1.086 56.862 58.000 -0.087 0.000 1.033 275 F CB 1.052 39.834 39.000 -0.363 0.000 1.126 275 F HN 0.410 nan 8.300 nan 0.000 0.462 276 E N 1.688 122.077 120.200 0.316 0.000 2.502 276 E HA 0.148 4.498 4.350 -0.000 0.000 0.261 276 E C -0.525 176.378 176.600 0.505 0.000 0.974 276 E CA -0.108 56.461 56.400 0.282 0.000 0.936 276 E CB -0.014 29.696 29.700 0.018 0.000 0.926 276 E HN 0.336 nan 8.360 nan 0.000 0.459 277 V N 0.338 120.458 119.914 0.343 0.000 2.555 277 V HA 0.556 4.676 4.120 -0.000 0.000 0.286 277 V C 0.322 176.568 176.094 0.253 0.000 1.044 277 V CA -0.826 61.626 62.300 0.253 0.000 1.026 277 V CB 0.964 32.859 31.823 0.120 0.000 0.981 277 V HN 0.662 nan 8.190 nan 0.000 0.480 278 A N 4.938 127.732 122.820 -0.043 0.000 2.285 278 A HA 0.773 5.093 4.320 -0.000 0.000 0.310 278 A C -0.270 177.126 177.584 -0.312 0.000 1.266 278 A CA -0.518 51.241 52.037 -0.463 0.000 0.832 278 A CB 1.016 19.268 19.000 -1.248 0.000 1.163 278 A HN 0.745 nan 8.150 nan 0.000 0.499 279 V N 0.000 119.777 119.914 -0.229 0.000 2.409 279 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 279 V CA 0.000 62.208 62.300 -0.153 0.000 1.235 279 V CB 0.000 31.760 31.823 -0.106 0.000 1.184 279 V HN 0.000 nan 8.190 nan 0.000 0.556