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 1aqu_1_B DATA FIRST_RESID 7 DATA SEQUENCE EYYEVFGEFR GVLMDKRFTK YWEDVEMFLA RPDDLVIATY PKSGTTWISE DATA SEQUENCE VVYMIYKEXX XXXXXEDAIF NRIPYLECRN EDLINGIKQL KEKESPRIVK DATA SEQUENCE THLPPKLLPA SFWEKNCKMI YLCRNAKDVA VSYYYFLLMI TSYPNPKSFS DATA SEQUENCE EFVEKFMQGQ VPYGSWYDHV KAWWEKSKNS RVLFMFYEDM KEDIRREVVK DATA SEQUENCE LIEFLERKPS AELVDRIIQH TSFQEMKNNP STNYTMMPEE MMNQKVSPFM DATA SEQUENCE RKGIIGDWKN HFPEALRERF DEHYKQQMKD CTVKFRM 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.615 176.600 0.024 0.000 1.382 7 E CA 0.000 56.424 56.400 0.040 0.000 0.976 7 E CB 0.000 29.741 29.700 0.068 0.000 0.812 8 Y N 1.376 121.622 120.300 -0.090 0.000 2.069 8 Y HA -0.280 4.278 4.550 0.012 0.000 0.278 8 Y C 1.520 177.299 175.900 -0.203 0.000 1.175 8 Y CA 2.260 60.257 58.100 -0.171 0.000 1.134 8 Y CB -0.056 38.223 38.460 -0.303 0.000 0.965 8 Y HN 0.593 nan 8.280 nan 0.000 0.498 9 Y N 0.320 120.731 120.300 0.184 0.000 2.502 9 Y HA 0.030 4.587 4.550 0.013 0.000 0.295 9 Y C 1.902 177.791 175.900 -0.018 0.000 1.193 9 Y CA 0.450 58.600 58.100 0.083 0.000 1.295 9 Y CB -0.303 38.237 38.460 0.133 0.000 1.059 9 Y HN 0.314 nan 8.280 nan 0.000 0.514 10 E N -1.181 119.036 120.200 0.028 0.000 2.276 10 E HA -0.035 4.323 4.350 0.013 0.000 0.193 10 E C 1.864 178.372 176.600 -0.152 0.000 0.983 10 E CA 0.579 56.961 56.400 -0.030 0.000 0.861 10 E CB 0.236 29.917 29.700 -0.031 0.000 0.817 10 E HN 0.238 nan 8.360 nan 0.000 0.485 11 V N 0.662 120.382 119.914 -0.324 0.000 2.446 11 V HA -0.030 4.097 4.120 0.013 0.000 0.244 11 V C 0.476 176.113 176.094 -0.761 0.000 1.039 11 V CA 1.063 62.989 62.300 -0.623 0.000 1.045 11 V CB -0.078 31.159 31.823 -0.978 0.000 0.681 11 V HN 0.022 nan 8.190 nan 0.000 0.459 12 F N -0.179 119.589 119.950 -0.302 0.000 2.492 12 F HA 0.771 5.306 4.527 0.013 0.000 0.327 12 F C 0.535 176.316 175.800 -0.032 0.000 1.079 12 F CA -0.876 56.967 58.000 -0.263 0.000 0.967 12 F CB 1.515 40.225 39.000 -0.482 0.000 1.169 12 F HN -0.003 nan 8.300 nan 0.000 0.472 13 G N 1.065 109.974 108.800 0.181 0.000 2.719 13 G HA2 0.458 4.425 3.960 0.013 0.000 0.298 13 G HA3 0.458 4.425 3.960 0.013 0.000 0.298 13 G C -1.817 173.161 174.900 0.129 0.000 1.411 13 G CA -0.762 44.430 45.100 0.153 0.000 0.991 13 G HN 0.486 nan 8.290 nan 0.000 0.509 14 E N 0.252 120.515 120.200 0.105 0.000 2.366 14 E HA 0.402 4.759 4.350 0.013 0.000 0.266 14 E C -1.267 175.398 176.600 0.108 0.000 1.015 14 E CA -0.035 56.416 56.400 0.085 0.000 0.906 14 E CB 0.512 30.233 29.700 0.035 0.000 0.979 14 E HN 0.278 nan 8.360 nan 0.000 0.443 15 F N 4.797 124.701 119.950 -0.077 0.000 2.496 15 F HA 0.373 4.908 4.527 0.012 0.000 0.341 15 F C -0.247 175.465 175.800 -0.147 0.000 1.134 15 F CA -0.682 57.232 58.000 -0.144 0.000 0.968 15 F CB 0.599 39.458 39.000 -0.235 0.000 1.205 15 F HN 0.558 nan 8.300 nan 0.000 0.436 16 R N 4.129 124.289 120.500 -0.566 0.000 3.333 16 R HA -0.202 4.145 4.340 0.013 0.000 0.256 16 R C 0.980 177.184 176.300 -0.159 0.000 1.010 16 R CA 0.831 56.684 56.100 -0.412 0.000 0.680 16 R CB -1.873 28.099 30.300 -0.548 0.000 1.102 16 R HN 1.407 nan 8.270 nan 0.000 0.440 17 G N -1.566 107.177 108.800 -0.094 0.000 2.148 17 G HA2 -0.318 3.650 3.960 0.013 0.000 0.254 17 G HA3 -0.318 3.650 3.960 0.013 0.000 0.254 17 G C 0.042 174.963 174.900 0.035 0.000 0.981 17 G CA 0.160 45.247 45.100 -0.022 0.000 0.670 17 G HN 0.347 nan 8.290 nan 0.000 0.528 18 V N 0.713 120.661 119.914 0.056 0.000 2.525 18 V HA 0.601 4.729 4.120 0.013 0.000 0.299 18 V C 0.291 176.444 176.094 0.097 0.000 1.034 18 V CA -1.020 61.345 62.300 0.109 0.000 0.863 18 V CB 1.760 33.677 31.823 0.156 0.000 0.999 18 V HN 0.413 nan 8.190 nan 0.000 0.423 19 L N 6.544 127.818 121.223 0.085 0.000 2.462 19 L HA 0.421 4.769 4.340 0.013 0.000 0.272 19 L C -0.173 176.686 176.870 -0.019 0.000 1.166 19 L CA 1.286 56.160 54.840 0.056 0.000 0.880 19 L CB 0.137 42.221 42.059 0.042 0.000 1.142 19 L HN 0.578 nan 8.230 nan 0.000 0.473 20 M N 3.302 122.904 119.600 0.005 0.000 2.593 20 M HA 0.272 4.760 4.480 0.013 0.000 0.290 20 M C -1.015 175.316 176.300 0.051 0.000 1.244 20 M CA -0.832 54.431 55.300 -0.062 0.000 0.857 20 M CB 1.679 34.225 32.600 -0.090 0.000 1.738 20 M HN 0.486 nan 8.290 nan 0.000 0.461 21 D N 1.955 122.334 120.400 -0.035 0.000 2.401 21 D HA 0.089 4.736 4.640 0.013 0.000 0.254 21 D C 0.663 176.817 176.300 -0.244 0.000 1.192 21 D CA 0.463 54.350 54.000 -0.188 0.000 0.885 21 D CB 1.048 41.480 40.800 -0.613 0.000 1.147 21 D HN 0.468 nan 8.370 nan 0.000 0.478 22 K N 2.969 123.250 120.400 -0.198 0.000 2.211 22 K HA -0.145 4.183 4.320 0.013 0.000 0.204 22 K C 1.829 178.368 176.600 -0.101 0.000 1.047 22 K CA 0.848 57.055 56.287 -0.134 0.000 0.935 22 K CB 0.230 32.657 32.500 -0.121 0.000 0.728 22 K HN 0.390 nan 8.250 nan 0.000 0.452 23 R N -0.265 120.160 120.500 -0.126 0.000 2.148 23 R HA -0.058 4.289 4.340 0.013 0.000 0.227 23 R C 1.477 177.948 176.300 0.284 0.000 1.103 23 R CA 0.867 56.985 56.100 0.031 0.000 0.983 23 R CB -0.028 30.286 30.300 0.023 0.000 0.874 23 R HN 0.123 nan 8.270 nan 0.000 0.451 24 F N -0.395 119.579 119.950 0.041 0.000 2.789 24 F HA 0.071 4.606 4.527 0.012 0.000 0.300 24 F C 2.049 177.910 175.800 0.102 0.000 1.132 24 F CA 0.694 58.743 58.000 0.081 0.000 1.404 24 F CB -0.407 38.652 39.000 0.098 0.000 1.114 24 F HN 0.015 nan 8.300 nan 0.000 0.584 25 T N -4.159 110.467 114.554 0.120 0.000 3.003 25 T HA 0.087 4.444 4.350 0.013 0.000 0.261 25 T C 1.796 176.451 174.700 -0.075 0.000 1.003 25 T CA -0.056 61.983 62.100 -0.102 0.000 0.917 25 T CB 0.135 68.640 68.868 -0.604 0.000 1.084 25 T HN 0.110 nan 8.240 nan 0.000 0.522 26 K N 0.870 121.214 120.400 -0.094 0.000 2.063 26 K HA -0.119 4.208 4.320 0.013 0.000 0.208 26 K C 0.037 176.409 176.600 -0.380 0.000 1.048 26 K CA 1.349 57.456 56.287 -0.300 0.000 0.928 26 K CB -0.143 32.058 32.500 -0.498 0.000 0.713 26 K HN 0.507 nan 8.250 nan 0.000 0.442 27 Y N -0.620 119.746 120.300 0.110 0.000 2.781 27 Y HA 0.098 4.655 4.550 0.012 0.000 0.326 27 Y C 0.697 176.662 175.900 0.109 0.000 1.019 27 Y CA -1.066 57.092 58.100 0.096 0.000 1.372 27 Y CB -0.396 38.096 38.460 0.053 0.000 1.260 27 Y HN 0.225 nan 8.280 nan 0.000 0.546 28 W N 2.401 123.727 121.300 0.043 0.000 2.331 28 W HA -0.235 4.432 4.660 0.012 0.000 0.291 28 W C 1.404 177.995 176.519 0.121 0.000 1.214 28 W CA 2.303 59.666 57.345 0.031 0.000 1.228 28 W CB 0.354 29.782 29.460 -0.053 0.000 1.135 28 W HN 0.463 nan 8.180 nan 0.000 0.537 29 E N 0.038 120.315 120.200 0.128 0.000 2.171 29 E HA -0.257 4.100 4.350 0.013 0.000 0.197 29 E C 1.289 177.862 176.600 -0.045 0.000 0.997 29 E CA 1.641 58.075 56.400 0.058 0.000 0.810 29 E CB -1.090 28.686 29.700 0.126 0.000 0.738 29 E HN 0.242 nan 8.360 nan 0.000 0.467 30 D N 0.892 121.270 120.400 -0.036 0.000 2.178 30 D HA -0.070 4.578 4.640 0.013 0.000 0.202 30 D C 2.148 178.383 176.300 -0.109 0.000 0.974 30 D CA 0.807 54.783 54.000 -0.040 0.000 0.841 30 D CB -0.001 40.792 40.800 -0.011 0.000 0.953 30 D HN 0.113 nan 8.370 nan 0.000 0.478 31 V N 0.533 120.244 119.914 -0.338 0.000 2.379 31 V HA -0.106 4.021 4.120 0.013 0.000 0.243 31 V C 2.340 178.215 176.094 -0.365 0.000 1.035 31 V CA 1.095 63.115 62.300 -0.468 0.000 1.035 31 V CB -0.319 30.907 31.823 -0.994 0.000 0.673 31 V HN 0.112 nan 8.190 nan 0.000 0.457 32 E N -0.150 119.752 120.200 -0.496 0.000 2.118 32 E HA -0.201 4.157 4.350 0.013 0.000 0.195 32 E C 1.898 178.493 176.600 -0.007 0.000 0.992 32 E CA 1.380 57.692 56.400 -0.146 0.000 0.804 32 E CB -0.086 29.614 29.700 0.000 0.000 0.741 32 E HN 0.505 nan 8.360 nan 0.000 0.458 33 M N 0.240 119.829 119.600 -0.018 0.000 2.505 33 M HA 0.083 4.571 4.480 0.013 0.000 0.230 33 M C 0.082 176.377 176.300 -0.008 0.000 1.153 33 M CA -0.388 54.912 55.300 -0.000 0.000 0.997 33 M CB 0.227 32.825 32.600 -0.003 0.000 1.606 33 M HN -0.024 nan 8.290 nan 0.000 0.481 34 F N 1.908 121.776 119.950 -0.136 0.000 2.607 34 F HA 0.097 4.632 4.527 0.012 0.000 0.374 34 F C -0.193 175.482 175.800 -0.210 0.000 1.104 34 F CA -0.346 57.559 58.000 -0.160 0.000 1.296 34 F CB 0.454 39.358 39.000 -0.161 0.000 1.085 34 F HN -0.017 nan 8.300 nan 0.000 0.584 35 L N 7.289 127.892 121.223 -1.033 0.000 2.255 35 L HA 0.581 4.928 4.340 0.013 0.000 0.289 35 L C -0.200 176.079 176.870 -0.986 0.000 1.046 35 L CA -0.135 54.236 54.840 -0.782 0.000 0.816 35 L CB 0.057 41.810 42.059 -0.510 0.000 1.197 35 L HN 0.734 nan 8.230 nan 0.000 0.427 36 A N 6.039 128.468 122.820 -0.651 0.000 2.271 36 A HA 0.775 5.103 4.320 0.013 0.000 0.288 36 A C -0.074 177.375 177.584 -0.226 0.000 1.094 36 A CA -0.524 51.228 52.037 -0.474 0.000 0.828 36 A CB 0.534 19.151 19.000 -0.638 0.000 1.091 36 A HN 0.780 nan 8.150 nan 0.000 0.493 37 R N 0.555 121.013 120.500 -0.069 0.000 2.711 37 R HA 0.385 4.732 4.340 0.013 0.000 0.284 37 R C -2.140 174.184 176.300 0.041 0.000 0.968 37 R CA -1.805 54.285 56.100 -0.018 0.000 0.924 37 R CB 1.235 31.541 30.300 0.010 0.000 1.162 37 R HN 0.392 nan 8.270 nan 0.000 0.465 38 P HA -0.206 nan 4.420 nan 0.000 0.216 38 P C 0.309 177.651 177.300 0.071 0.000 1.150 38 P CA 1.403 64.532 63.100 0.049 0.000 0.843 38 P CB 0.146 31.862 31.700 0.027 0.000 0.787 39 D N -2.295 118.146 120.400 0.069 0.000 2.325 39 D HA 0.006 4.653 4.640 0.013 0.000 0.225 39 D C -0.136 176.241 176.300 0.130 0.000 1.096 39 D CA -0.107 53.941 54.000 0.080 0.000 0.844 39 D CB -0.856 39.976 40.800 0.054 0.000 0.925 39 D HN 0.037 nan 8.370 nan 0.000 0.513 40 D N 0.818 121.316 120.400 0.165 0.000 2.414 40 D HA 0.230 4.878 4.640 0.013 0.000 0.242 40 D C -0.248 176.168 176.300 0.193 0.000 1.129 40 D CA -0.229 53.903 54.000 0.220 0.000 0.885 40 D CB 1.349 42.364 40.800 0.358 0.000 1.198 40 D HN 0.147 nan 8.370 nan 0.000 0.437 41 L N 2.583 123.900 121.223 0.157 0.000 2.333 41 L HA 0.400 4.748 4.340 0.013 0.000 0.280 41 L C -1.263 175.607 176.870 0.001 0.000 1.004 41 L CA -0.652 54.257 54.840 0.114 0.000 0.820 41 L CB 1.853 44.014 42.059 0.170 0.000 1.247 41 L HN 0.083 nan 8.230 nan 0.000 0.416 42 V N 6.612 126.480 119.914 -0.076 0.000 2.394 42 V HA 0.452 4.579 4.120 0.013 0.000 0.282 42 V C 0.116 176.108 176.094 -0.169 0.000 1.031 42 V CA -0.341 61.828 62.300 -0.219 0.000 0.881 42 V CB 1.462 33.028 31.823 -0.429 0.000 0.982 42 V HN 0.607 nan 8.190 nan 0.000 0.451 43 I N 4.651 125.104 120.570 -0.196 0.000 2.359 43 I HA 0.655 4.833 4.170 0.013 0.000 0.284 43 I C 0.305 176.253 176.117 -0.282 0.000 1.018 43 I CA -0.259 60.911 61.300 -0.216 0.000 1.173 43 I CB 1.407 39.300 38.000 -0.178 0.000 1.326 43 I HN 0.678 nan 8.210 nan 0.000 0.462 44 A N 4.810 127.411 122.820 -0.365 0.000 2.337 44 A HA 0.937 5.264 4.320 0.013 0.000 0.329 44 A C -0.141 177.162 177.584 -0.468 0.000 1.146 44 A CA -0.399 51.407 52.037 -0.386 0.000 0.800 44 A CB 1.405 20.041 19.000 -0.605 0.000 1.220 44 A HN 0.691 nan 8.150 nan 0.000 0.472 45 T N -1.215 113.181 114.554 -0.264 0.000 2.840 45 T HA 0.526 4.883 4.350 0.013 0.000 0.317 45 T C -1.034 173.631 174.700 -0.059 0.000 1.401 45 T CA -0.504 61.403 62.100 -0.322 0.000 1.028 45 T CB 0.729 69.440 68.868 -0.262 0.000 1.317 45 T HN 0.772 nan 8.240 nan 0.000 0.495 46 Y N 2.355 122.451 120.300 -0.342 0.000 2.301 46 Y HA 0.508 5.065 4.550 0.012 0.000 0.325 46 Y C -2.422 173.174 175.900 -0.507 0.000 1.203 46 Y CA -1.917 55.860 58.100 -0.538 0.000 1.255 46 Y CB 0.977 39.187 38.460 -0.417 0.000 1.232 46 Y HN 0.482 nan 8.280 nan 0.000 0.501 47 P HA -0.090 nan 4.420 nan 0.000 0.263 47 P C -0.916 175.968 177.300 -0.692 0.000 1.175 47 P CA 0.729 63.108 63.100 -1.201 0.000 0.761 47 P CB 0.302 31.116 31.700 -1.476 0.000 0.794 48 K N 0.038 120.082 120.400 -0.594 0.000 3.192 48 K HA -0.118 4.209 4.320 0.013 0.000 0.278 48 K C 0.238 176.707 176.600 -0.219 0.000 1.164 48 K CA 0.719 56.764 56.287 -0.404 0.000 0.816 48 K CB -2.961 29.301 32.500 -0.397 0.000 1.256 48 K HN 0.433 nan 8.250 nan 0.000 0.497 49 S N -0.827 114.782 115.700 -0.153 0.000 2.539 49 S HA 0.353 4.831 4.470 0.013 0.000 0.221 49 S C 1.186 175.797 174.600 0.018 0.000 0.987 49 S CA 0.305 58.455 58.200 -0.082 0.000 0.929 49 S CB 1.121 64.298 63.200 -0.039 0.000 0.832 49 S HN 0.777 nan 8.310 nan 0.000 0.492 50 G N 1.368 110.218 108.800 0.083 0.000 2.145 50 G HA2 -0.224 3.744 3.960 0.013 0.000 0.145 50 G HA3 -0.224 3.744 3.960 0.013 0.000 0.145 50 G C 0.638 175.668 174.900 0.216 0.000 1.017 50 G CA 0.212 45.513 45.100 0.335 0.000 0.682 50 G HN 0.378 nan 8.290 nan 0.000 0.504 51 T N 0.788 115.395 114.554 0.088 0.000 2.665 51 T HA -0.182 4.176 4.350 0.013 0.000 0.268 51 T C 2.536 177.301 174.700 0.107 0.000 1.035 51 T CA 2.442 64.562 62.100 0.033 0.000 1.151 51 T CB -0.541 68.324 68.868 -0.005 0.000 0.862 51 T HN 0.464 nan 8.240 nan 0.000 0.438 52 T N 0.566 115.248 114.554 0.213 0.000 2.788 52 T HA -0.122 4.236 4.350 0.013 0.000 0.268 52 T C 1.468 176.341 174.700 0.288 0.000 1.044 52 T CA 1.100 63.352 62.100 0.254 0.000 1.139 52 T CB -0.376 68.722 68.868 0.383 0.000 0.867 52 T HN 0.464 nan 8.240 nan 0.000 0.454 53 W N 1.782 123.154 121.300 0.119 0.000 2.353 53 W HA 0.058 4.724 4.660 0.009 0.000 0.319 53 W C 1.975 178.527 176.519 0.055 0.000 1.207 53 W CA -0.013 57.389 57.345 0.095 0.000 1.291 53 W CB -1.095 28.440 29.460 0.125 0.000 1.159 53 W HN 0.223 nan 8.180 nan 0.000 0.478 54 I N 0.306 120.943 120.570 0.113 0.000 2.614 54 I HA -0.268 3.909 4.170 0.013 0.000 0.258 54 I C 2.314 178.431 176.117 0.000 0.000 1.189 54 I CA 1.391 62.646 61.300 -0.076 0.000 1.462 54 I CB -0.332 37.569 38.000 -0.165 0.000 1.092 54 I HN -0.177 nan 8.210 nan 0.000 0.442 55 S N 0.428 116.153 115.700 0.041 0.000 2.368 55 S HA -0.223 4.254 4.470 0.013 0.000 0.224 55 S C 1.812 176.455 174.600 0.071 0.000 1.029 55 S CA 1.563 59.776 58.200 0.022 0.000 0.988 55 S CB -0.175 63.030 63.200 0.008 0.000 0.838 55 S HN 0.465 nan 8.310 nan 0.000 0.462 56 E N 1.153 121.425 120.200 0.121 0.000 2.106 56 E HA -0.064 4.294 4.350 0.013 0.000 0.192 56 E C 1.853 178.584 176.600 0.219 0.000 0.984 56 E CA 0.813 57.315 56.400 0.169 0.000 0.806 56 E CB -0.319 29.488 29.700 0.179 0.000 0.750 56 E HN 0.234 nan 8.360 nan 0.000 0.458 57 V N -0.272 119.747 119.914 0.175 0.000 2.295 57 V HA -0.254 3.873 4.120 0.013 0.000 0.246 57 V C 2.354 178.524 176.094 0.128 0.000 1.049 57 V CA 1.678 64.061 62.300 0.139 0.000 1.024 57 V CB -0.474 31.372 31.823 0.039 0.000 0.648 57 V HN 0.191 nan 8.190 nan 0.000 0.447 58 V N -0.993 118.981 119.914 0.099 0.000 2.407 58 V HA -0.296 3.831 4.120 0.013 0.000 0.248 58 V C 2.191 178.351 176.094 0.109 0.000 1.055 58 V CA 2.407 64.770 62.300 0.105 0.000 1.049 58 V CB -0.817 31.026 31.823 0.033 0.000 0.662 58 V HN 0.671 nan 8.190 nan 0.000 0.455 59 Y N 0.156 120.434 120.300 -0.036 0.000 2.181 59 Y HA -0.251 4.307 4.550 0.012 0.000 0.288 59 Y C 2.497 178.431 175.900 0.058 0.000 1.146 59 Y CA 1.867 59.935 58.100 -0.053 0.000 1.164 59 Y CB -0.202 38.227 38.460 -0.051 0.000 0.982 59 Y HN 0.138 nan 8.280 nan 0.000 0.515 60 M N -0.590 119.108 119.600 0.163 0.000 2.159 60 M HA -0.232 4.256 4.480 0.013 0.000 0.263 60 M C 2.126 178.447 176.300 0.035 0.000 1.063 60 M CA 1.748 57.096 55.300 0.078 0.000 1.110 60 M CB -0.453 32.233 32.600 0.143 0.000 1.374 60 M HN 0.340 nan 8.290 nan 0.000 0.411 61 I N -1.080 119.550 120.570 0.099 0.000 2.179 61 I HA -0.314 3.864 4.170 0.013 0.000 0.242 61 I C 2.240 178.412 176.117 0.092 0.000 1.088 61 I CA 1.459 62.821 61.300 0.103 0.000 1.357 61 I CB -0.474 37.618 38.000 0.154 0.000 1.051 61 I HN 0.167 nan 8.210 nan 0.000 0.409 62 Y N 1.254 121.486 120.300 -0.114 0.000 2.207 62 Y HA -0.189 4.368 4.550 0.012 0.000 0.287 62 Y C 2.077 177.860 175.900 -0.195 0.000 1.156 62 Y CA 1.206 59.216 58.100 -0.150 0.000 1.182 62 Y CB -0.228 38.118 38.460 -0.190 0.000 0.979 62 Y HN 0.026 nan 8.280 nan 0.000 0.521 63 K N 1.095 121.427 120.400 -0.113 0.000 2.437 63 K HA 0.093 4.420 4.320 0.013 0.000 0.198 63 K C -0.056 176.493 176.600 -0.084 0.000 1.024 63 K CA 0.148 56.342 56.287 -0.155 0.000 1.148 63 K CB -0.350 31.979 32.500 -0.284 0.000 0.860 63 K HN 0.396 nan 8.250 nan 0.000 0.515 73 D N 1.349 121.654 120.400 -0.159 0.000 2.443 73 D HA 0.356 5.004 4.640 0.013 0.000 0.239 73 D C -0.188 175.902 176.300 -0.350 0.000 1.136 73 D CA 0.850 54.721 54.000 -0.215 0.000 0.879 73 D CB 1.114 41.809 40.800 -0.175 0.000 1.195 73 D HN 0.408 nan 8.370 nan 0.000 0.443 74 A N 3.853 126.375 122.820 -0.497 0.000 2.586 74 A HA -0.062 4.266 4.320 0.013 0.000 0.231 74 A C 1.787 178.885 177.584 -0.809 0.000 1.055 74 A CA -0.029 51.506 52.037 -0.838 0.000 0.756 74 A CB -0.027 18.016 19.000 -1.595 0.000 0.988 74 A HN 0.795 nan 8.150 nan 0.000 0.509 75 I N 1.313 121.449 120.570 -0.724 0.000 2.361 75 I HA -0.215 3.963 4.170 0.013 0.000 0.251 75 I C 1.655 177.553 176.117 -0.364 0.000 1.133 75 I CA 1.731 62.738 61.300 -0.489 0.000 1.413 75 I CB -0.166 37.631 38.000 -0.339 0.000 1.073 75 I HN 0.811 nan 8.210 nan 0.000 0.424 76 F N -0.449 119.361 119.950 -0.233 0.000 2.771 76 F HA 0.124 4.659 4.527 0.013 0.000 0.299 76 F C 1.636 177.390 175.800 -0.077 0.000 1.177 76 F CA 0.208 58.142 58.000 -0.110 0.000 1.450 76 F CB -1.189 37.772 39.000 -0.065 0.000 1.114 76 F HN 0.027 nan 8.300 nan 0.000 0.587 77 N N 0.890 119.474 118.700 -0.193 0.000 2.482 77 N HA 0.081 4.829 4.740 0.013 0.000 0.179 77 N C 1.788 177.243 175.510 -0.091 0.000 1.039 77 N CA 0.509 53.511 53.050 -0.080 0.000 0.884 77 N CB -0.114 38.269 38.487 -0.173 0.000 1.113 77 N HN 0.288 nan 8.380 nan 0.000 0.440 78 R N 0.153 120.541 120.500 -0.186 0.000 2.090 78 R HA 0.174 4.522 4.340 0.013 0.000 0.228 78 R C 0.173 176.425 176.300 -0.079 0.000 1.110 78 R CA 0.828 56.833 56.100 -0.160 0.000 0.973 78 R CB 0.260 30.324 30.300 -0.394 0.000 0.869 78 R HN 0.127 nan 8.270 nan 0.000 0.440 79 I N 1.903 122.421 120.570 -0.086 0.000 2.563 79 I HA 0.237 4.415 4.170 0.013 0.000 0.276 79 I C -2.486 173.637 176.117 0.010 0.000 1.074 79 I CA -2.479 58.798 61.300 -0.040 0.000 1.124 79 I CB 1.905 39.863 38.000 -0.069 0.000 1.225 79 I HN -0.242 nan 8.210 nan 0.000 0.482 80 P HA -0.111 nan 4.420 nan 0.000 0.266 80 P C -0.884 176.472 177.300 0.094 0.000 1.195 80 P CA 0.049 63.194 63.100 0.074 0.000 0.768 80 P CB 0.276 32.007 31.700 0.051 0.000 0.838 81 Y N 4.804 125.078 120.300 -0.044 0.000 2.595 81 Y HA 0.122 4.681 4.550 0.013 0.000 0.347 81 Y C 1.112 176.930 175.900 -0.137 0.000 1.025 81 Y CA -1.260 56.783 58.100 -0.095 0.000 1.295 81 Y CB -0.635 37.791 38.460 -0.056 0.000 1.147 81 Y HN 0.267 nan 8.280 nan 0.000 0.515 82 L N 4.121 125.389 121.223 0.076 0.000 2.017 82 L HA -0.311 4.036 4.340 0.013 0.000 0.234 82 L C 2.283 179.034 176.870 -0.199 0.000 1.097 82 L CA 2.801 57.573 54.840 -0.112 0.000 0.816 82 L CB -0.417 41.569 42.059 -0.121 0.000 0.914 82 L HN 0.736 nan 8.230 nan 0.000 0.444 83 E N -0.961 119.137 120.200 -0.170 0.000 2.489 83 E HA -0.039 4.319 4.350 0.013 0.000 0.193 83 E C 0.783 176.981 176.600 -0.670 0.000 1.057 83 E CA 0.206 56.455 56.400 -0.251 0.000 0.866 83 E CB -1.149 28.582 29.700 0.051 0.000 0.916 83 E HN 0.455 nan 8.360 nan 0.000 0.500 84 C N 2.138 120.796 119.300 -1.071 0.000 2.648 84 C HA 0.419 4.887 4.460 0.013 0.000 0.419 84 C C 0.254 174.858 174.990 -0.644 0.000 1.352 84 C CA -0.111 58.055 59.018 -1.421 0.000 1.816 84 C CB -0.920 25.984 27.740 -1.394 0.000 2.598 84 C HN 0.474 nan 8.230 nan 0.000 0.598 85 R N 4.095 124.368 120.500 -0.379 0.000 2.536 85 R HA 0.397 4.744 4.340 0.013 0.000 0.269 85 R C -1.337 175.100 176.300 0.228 0.000 1.113 85 R CA -0.122 55.984 56.100 0.009 0.000 0.948 85 R CB 0.586 30.939 30.300 0.087 0.000 1.237 85 R HN 0.711 nan 8.270 nan 0.000 0.441 86 N N 3.500 122.282 118.700 0.137 0.000 2.707 86 N HA 0.227 4.974 4.740 0.013 0.000 0.249 86 N C -0.786 174.782 175.510 0.095 0.000 1.299 86 N CA -0.047 53.085 53.050 0.137 0.000 0.769 86 N CB 0.441 38.985 38.487 0.096 0.000 1.236 86 N HN 0.729 nan 8.380 nan 0.000 0.524 87 E N 0.297 120.584 120.200 0.145 0.000 3.374 87 E HA -0.275 4.083 4.350 0.013 0.000 0.375 87 E C -0.272 176.332 176.600 0.006 0.000 1.535 87 E CA 1.428 57.895 56.400 0.112 0.000 1.664 87 E CB -0.630 29.128 29.700 0.096 0.000 1.707 87 E HN 0.539 nan 8.360 nan 0.000 0.469 88 D N 0.274 120.670 120.400 -0.007 0.000 2.349 88 D HA 0.108 4.756 4.640 0.013 0.000 0.214 88 D C 1.735 178.025 176.300 -0.017 0.000 1.063 88 D CA 0.067 54.048 54.000 -0.032 0.000 0.847 88 D CB 0.046 40.826 40.800 -0.032 0.000 0.933 88 D HN 0.111 nan 8.370 nan 0.000 0.513 89 L N -0.111 121.110 121.223 -0.004 0.000 2.162 89 L HA 0.246 4.593 4.340 0.013 0.000 0.205 89 L C 0.272 177.135 176.870 -0.012 0.000 1.086 89 L CA 1.135 55.972 54.840 -0.005 0.000 0.778 89 L CB 0.344 42.402 42.059 -0.001 0.000 0.928 89 L HN -0.186 nan 8.230 nan 0.000 0.446 90 I N 0.144 120.707 120.570 -0.012 0.000 2.466 90 I HA 0.273 4.451 4.170 0.013 0.000 0.289 90 I C -0.846 175.246 176.117 -0.041 0.000 1.026 90 I CA -0.375 60.907 61.300 -0.030 0.000 1.078 90 I CB 1.685 39.663 38.000 -0.038 0.000 1.249 90 I HN 0.081 nan 8.210 nan 0.000 0.429 91 N N 3.287 121.955 118.700 -0.053 0.000 2.664 91 N HA 0.249 4.997 4.740 0.013 0.000 0.268 91 N C 0.727 176.197 175.510 -0.067 0.000 1.222 91 N CA -0.197 52.812 53.050 -0.068 0.000 0.805 91 N CB 1.347 39.798 38.487 -0.060 0.000 1.399 91 N HN 0.768 nan 8.380 nan 0.000 0.547 92 G N 2.666 111.398 108.800 -0.113 0.000 2.422 92 G HA2 -0.172 3.796 3.960 0.013 0.000 0.218 92 G HA3 -0.172 3.796 3.960 0.013 0.000 0.218 92 G C 1.348 176.209 174.900 -0.065 0.000 1.146 92 G CA 0.601 45.645 45.100 -0.093 0.000 0.769 92 G HN 0.537 nan 8.290 nan 0.000 0.547 93 I N 1.260 121.785 120.570 -0.076 0.000 2.179 93 I HA -0.140 4.037 4.170 0.013 0.000 0.242 93 I C 2.565 178.724 176.117 0.070 0.000 1.088 93 I CA 1.653 62.951 61.300 -0.005 0.000 1.357 93 I CB -0.884 37.121 38.000 0.009 0.000 1.051 93 I HN 0.288 nan 8.210 nan 0.000 0.409 94 K N 1.073 121.486 120.400 0.021 0.000 2.057 94 K HA -0.207 4.121 4.320 0.013 0.000 0.207 94 K C 2.123 178.746 176.600 0.037 0.000 1.049 94 K CA 1.401 57.702 56.287 0.023 0.000 0.931 94 K CB -0.091 32.404 32.500 -0.008 0.000 0.714 94 K HN 0.301 nan 8.250 nan 0.000 0.440 95 Q N 0.362 120.181 119.800 0.031 0.000 2.096 95 Q HA -0.150 4.197 4.340 0.013 0.000 0.204 95 Q C 2.211 178.251 176.000 0.067 0.000 0.982 95 Q CA 1.778 57.606 55.803 0.042 0.000 0.850 95 Q CB -0.099 28.663 28.738 0.040 0.000 0.901 95 Q HN 0.373 nan 8.270 nan 0.000 0.422 96 L N 0.251 121.531 121.223 0.096 0.000 2.141 96 L HA -0.187 4.160 4.340 0.013 0.000 0.209 96 L C 2.184 179.155 176.870 0.170 0.000 1.094 96 L CA 1.089 56.026 54.840 0.161 0.000 0.763 96 L CB -0.171 42.028 42.059 0.235 0.000 0.908 96 L HN 0.100 nan 8.230 nan 0.000 0.437 97 K N 0.045 120.532 120.400 0.144 0.000 2.211 97 K HA -0.149 4.179 4.320 0.013 0.000 0.203 97 K C 1.505 178.131 176.600 0.044 0.000 1.050 97 K CA 1.109 57.441 56.287 0.075 0.000 0.945 97 K CB 0.065 32.593 32.500 0.047 0.000 0.732 97 K HN 0.341 nan 8.250 nan 0.000 0.451 98 E N 0.240 120.469 120.200 0.048 0.000 2.474 98 E HA -0.002 4.355 4.350 0.013 0.000 0.195 98 E C -0.267 176.356 176.600 0.039 0.000 1.039 98 E CA -0.051 56.368 56.400 0.033 0.000 0.881 98 E CB 0.475 30.190 29.700 0.026 0.000 0.970 98 E HN -0.098 nan 8.360 nan 0.000 0.486 99 K N 2.096 122.530 120.400 0.055 0.000 2.234 99 K HA 0.103 4.430 4.320 0.013 0.000 0.282 99 K C -0.778 175.856 176.600 0.057 0.000 1.039 99 K CA -0.285 56.038 56.287 0.059 0.000 0.928 99 K CB 0.615 33.161 32.500 0.077 0.000 1.039 99 K HN -0.168 nan 8.250 nan 0.000 0.470 100 E N 1.125 121.356 120.200 0.050 0.000 2.383 100 E HA 0.172 4.530 4.350 0.013 0.000 0.264 100 E C -0.382 176.255 176.600 0.062 0.000 1.050 100 E CA -0.081 56.347 56.400 0.047 0.000 0.896 100 E CB 0.762 30.485 29.700 0.039 0.000 0.982 100 E HN 0.401 nan 8.360 nan 0.000 0.424 101 S N 2.711 118.445 115.700 0.057 0.000 2.592 101 S HA 0.290 4.767 4.470 0.013 0.000 0.271 101 S C -1.941 172.705 174.600 0.077 0.000 1.326 101 S CA -1.126 57.118 58.200 0.072 0.000 1.024 101 S CB 0.187 63.420 63.200 0.055 0.000 0.921 101 S HN 0.442 nan 8.310 nan 0.000 0.527 102 P HA 0.292 nan 4.420 nan 0.000 0.282 102 P C -0.931 176.476 177.300 0.180 0.000 1.262 102 P CA -0.420 62.777 63.100 0.162 0.000 0.773 102 P CB 0.504 32.333 31.700 0.214 0.000 0.879 103 R N 2.691 123.280 120.500 0.149 0.000 2.410 103 R HA 0.545 4.893 4.340 0.013 0.000 0.288 103 R C 0.136 176.488 176.300 0.087 0.000 1.051 103 R CA -0.660 55.512 56.100 0.121 0.000 1.021 103 R CB 0.820 31.207 30.300 0.145 0.000 1.032 103 R HN 0.482 nan 8.270 nan 0.000 0.481 104 I N 2.641 123.217 120.570 0.010 0.000 2.362 104 I HA 0.241 4.419 4.170 0.013 0.000 0.289 104 I C -0.510 175.593 176.117 -0.024 0.000 0.994 104 I CA -0.981 60.283 61.300 -0.060 0.000 1.158 104 I CB 1.905 39.797 38.000 -0.179 0.000 1.315 104 I HN 0.223 nan 8.210 nan 0.000 0.451 105 V N 6.650 126.544 119.914 -0.034 0.000 2.384 105 V HA 0.323 4.451 4.120 0.013 0.000 0.287 105 V C 0.087 176.105 176.094 -0.127 0.000 1.020 105 V CA -0.779 61.487 62.300 -0.057 0.000 0.850 105 V CB 1.576 33.370 31.823 -0.049 0.000 0.987 105 V HN 0.667 nan 8.190 nan 0.000 0.436 106 K N 3.090 123.422 120.400 -0.114 0.000 2.130 106 K HA 0.713 5.040 4.320 0.013 0.000 0.268 106 K C -0.598 175.885 176.600 -0.196 0.000 0.983 106 K CA -0.145 56.027 56.287 -0.192 0.000 0.893 106 K CB 1.707 34.076 32.500 -0.218 0.000 1.066 106 K HN 0.757 nan 8.250 nan 0.000 0.450 107 T N 1.557 115.933 114.554 -0.296 0.000 2.885 107 T HA 0.281 4.638 4.350 0.013 0.000 0.322 107 T C -0.882 173.636 174.700 -0.303 0.000 1.387 107 T CA -0.644 61.342 62.100 -0.191 0.000 1.041 107 T CB 0.933 69.794 68.868 -0.011 0.000 1.287 107 T HN 0.744 nan 8.240 nan 0.000 0.491 108 H N 2.388 121.431 119.070 -0.045 0.000 2.784 108 H HA 0.414 4.977 4.556 0.012 0.000 0.273 108 H C 0.229 175.650 175.328 0.154 0.000 1.112 108 H CA -0.062 55.812 56.048 -0.290 0.000 1.162 108 H CB 0.261 29.328 29.762 -1.158 0.000 1.586 108 H HN 0.325 nan 8.280 nan 0.000 0.548 109 L N 3.512 125.057 121.223 0.536 0.000 2.397 109 L HA 0.202 4.549 4.340 0.013 0.000 0.271 109 L C -1.806 175.437 176.870 0.623 0.000 1.148 109 L CA -1.699 53.550 54.840 0.680 0.000 0.825 109 L CB 0.520 42.937 42.059 0.597 0.000 1.117 109 L HN -0.037 nan 8.230 nan 0.000 0.456 110 P HA 0.170 nan 4.420 nan 0.000 0.274 110 P C -2.334 174.978 177.300 0.021 0.000 1.246 110 P CA -1.653 61.479 63.100 0.053 0.000 0.795 110 P CB 0.245 31.997 31.700 0.087 0.000 1.006 111 P HA -0.197 nan 4.420 nan 0.000 0.216 111 P C 1.380 178.709 177.300 0.048 0.000 1.150 111 P CA 2.228 65.138 63.100 -0.316 0.000 0.843 111 P CB -0.319 30.973 31.700 -0.681 0.000 0.787 112 K N -0.444 119.960 120.400 0.006 0.000 2.362 112 K HA -0.052 4.275 4.320 0.013 0.000 0.200 112 K C 1.529 178.261 176.600 0.220 0.000 1.046 112 K CA 1.183 57.520 56.287 0.082 0.000 0.952 112 K CB -0.664 31.854 32.500 0.030 0.000 0.753 112 K HN 0.207 nan 8.250 nan 0.000 0.466 113 L N 0.762 122.167 121.223 0.302 0.000 2.664 113 L HA 0.238 4.585 4.340 0.013 0.000 0.233 113 L C 0.445 177.645 176.870 0.549 0.000 1.113 113 L CA -0.641 54.481 54.840 0.470 0.000 0.896 113 L CB 0.312 42.660 42.059 0.482 0.000 1.163 113 L HN 0.143 nan 8.230 nan 0.000 0.497 114 L N 2.081 123.571 121.223 0.446 0.000 2.453 114 L HA 0.225 4.572 4.340 0.013 0.000 0.272 114 L C -1.990 175.105 176.870 0.375 0.000 1.182 114 L CA -1.135 53.933 54.840 0.381 0.000 0.858 114 L CB 0.103 42.316 42.059 0.258 0.000 1.120 114 L HN -0.201 nan 8.230 nan 0.000 0.474 115 P HA -0.019 nan 4.420 nan 0.000 0.260 115 P C -0.038 177.403 177.300 0.234 0.000 1.185 115 P CA 0.422 63.681 63.100 0.265 0.000 0.763 115 P CB 0.676 32.514 31.700 0.231 0.000 0.776 116 A N 3.425 126.397 122.820 0.252 0.000 2.076 116 A HA -0.198 4.130 4.320 0.013 0.000 0.220 116 A C 2.405 180.106 177.584 0.195 0.000 1.160 116 A CA 2.001 54.237 52.037 0.331 0.000 0.653 116 A CB -1.195 17.975 19.000 0.283 0.000 0.801 116 A HN 0.511 nan 8.150 nan 0.000 0.455 117 S N -1.363 114.354 115.700 0.029 0.000 2.400 117 S HA -0.143 4.334 4.470 0.013 0.000 0.232 117 S C 1.572 176.117 174.600 -0.092 0.000 1.025 117 S CA 1.454 59.605 58.200 -0.082 0.000 0.993 117 S CB -0.553 62.505 63.200 -0.237 0.000 0.808 117 S HN 0.511 nan 8.310 nan 0.000 0.478 118 F N 0.233 120.149 119.950 -0.058 0.000 2.146 118 F HA 0.024 4.559 4.527 0.013 0.000 0.298 118 F C 1.886 177.610 175.800 -0.127 0.000 1.096 118 F CA 0.812 58.717 58.000 -0.158 0.000 1.275 118 F CB -0.864 37.923 39.000 -0.355 0.000 1.008 118 F HN 0.343 nan 8.300 nan 0.000 0.480 119 W N -0.060 121.400 121.300 0.266 0.000 2.407 119 W HA -0.091 4.576 4.660 0.012 0.000 0.305 119 W C 2.498 179.083 176.519 0.110 0.000 1.196 119 W CA 0.693 58.134 57.345 0.159 0.000 1.311 119 W CB -0.638 28.884 29.460 0.104 0.000 1.135 119 W HN -0.159 nan 8.180 nan 0.000 0.514 120 E N 1.466 121.849 120.200 0.305 0.000 2.097 120 E HA -0.228 4.129 4.350 0.013 0.000 0.196 120 E C 1.396 178.071 176.600 0.126 0.000 1.000 120 E CA 1.400 57.904 56.400 0.174 0.000 0.804 120 E CB -0.159 29.608 29.700 0.113 0.000 0.740 120 E HN 0.287 nan 8.360 nan 0.000 0.454 121 K N 0.224 120.691 120.400 0.111 0.000 2.444 121 K HA 0.057 4.385 4.320 0.013 0.000 0.193 121 K C 0.437 177.106 176.600 0.116 0.000 1.024 121 K CA 0.108 56.446 56.287 0.085 0.000 1.077 121 K CB -0.087 32.441 32.500 0.047 0.000 0.833 121 K HN 0.187 nan 8.250 nan 0.000 0.517 122 N N 0.836 119.634 118.700 0.164 0.000 2.735 122 N HA -0.196 4.552 4.740 0.013 0.000 0.248 122 N C -0.855 174.753 175.510 0.163 0.000 1.083 122 N CA -0.217 52.937 53.050 0.173 0.000 0.703 122 N CB -1.247 37.315 38.487 0.125 0.000 1.005 122 N HN 0.193 nan 8.380 nan 0.000 0.550 123 C N 1.031 120.440 119.300 0.181 0.000 2.679 123 C HA 0.136 4.604 4.460 0.013 0.000 0.417 123 C C 1.280 176.371 174.990 0.169 0.000 1.302 123 C CA -0.152 58.971 59.018 0.174 0.000 1.973 123 C CB 0.432 28.318 27.740 0.244 0.000 2.715 123 C HN 0.238 nan 8.230 nan 0.000 0.628 124 K N 2.075 122.567 120.400 0.154 0.000 2.295 124 K HA 0.500 4.828 4.320 0.013 0.000 0.270 124 K C -0.307 176.434 176.600 0.235 0.000 1.011 124 K CA 0.524 56.942 56.287 0.218 0.000 0.953 124 K CB 0.466 33.045 32.500 0.132 0.000 0.956 124 K HN 0.607 nan 8.250 nan 0.000 0.477 125 M N 2.769 122.556 119.600 0.311 0.000 2.531 125 M HA 0.457 4.945 4.480 0.013 0.000 0.286 125 M C -0.993 175.359 176.300 0.086 0.000 1.232 125 M CA -0.707 54.689 55.300 0.160 0.000 0.877 125 M CB 2.003 34.696 32.600 0.154 0.000 1.726 125 M HN 0.369 nan 8.290 nan 0.000 0.463 126 I N 1.588 122.125 120.570 -0.055 0.000 2.447 126 I HA 0.388 4.565 4.170 0.013 0.000 0.287 126 I C -1.639 174.322 176.117 -0.259 0.000 1.023 126 I CA -0.685 60.509 61.300 -0.176 0.000 1.083 126 I CB 1.764 39.665 38.000 -0.165 0.000 1.245 126 I HN 0.583 nan 8.210 nan 0.000 0.434 127 Y N 7.460 127.488 120.300 -0.453 0.000 2.335 127 Y HA 0.693 5.251 4.550 0.012 0.000 0.338 127 Y C -1.408 174.084 175.900 -0.680 0.000 0.977 127 Y CA -0.847 56.858 58.100 -0.658 0.000 1.114 127 Y CB 1.597 39.609 38.460 -0.747 0.000 1.182 127 Y HN 0.497 nan 8.280 nan 0.000 0.463 128 L N 7.445 127.982 121.223 -1.142 0.000 2.365 128 L HA 0.781 5.129 4.340 0.013 0.000 0.273 128 L C -1.015 175.303 176.870 -0.920 0.000 1.000 128 L CA -0.480 53.849 54.840 -0.852 0.000 0.819 128 L CB 1.141 42.921 42.059 -0.465 0.000 1.284 128 L HN 0.907 nan 8.230 nan 0.000 0.418 129 C N 2.937 121.874 119.300 -0.606 0.000 3.044 129 C HA 0.938 5.406 4.460 0.013 0.000 0.315 129 C C -0.498 174.624 174.990 0.221 0.000 1.320 129 C CA -0.998 57.911 59.018 -0.183 0.000 1.582 129 C CB 1.923 29.630 27.740 -0.055 0.000 2.039 129 C HN 1.104 nan 8.230 nan 0.000 0.466 130 R N 1.013 121.793 120.500 0.468 0.000 2.740 130 R HA 0.478 4.826 4.340 0.013 0.000 0.273 130 R C -0.894 175.714 176.300 0.513 0.000 0.998 130 R CA -0.278 56.099 56.100 0.461 0.000 0.900 130 R CB 1.413 31.781 30.300 0.113 0.000 1.223 130 R HN 1.056 nan 8.270 nan 0.000 0.466 131 N N 1.981 120.872 118.700 0.318 0.000 2.412 131 N HA 0.006 4.753 4.740 0.013 0.000 0.254 131 N C 0.829 176.211 175.510 -0.213 0.000 1.232 131 N CA 0.622 53.654 53.050 -0.031 0.000 0.880 131 N CB 1.447 39.876 38.487 -0.098 0.000 1.076 131 N HN 0.690 nan 8.380 nan 0.000 0.458 132 A N 3.142 125.628 122.820 -0.556 0.000 1.917 132 A HA -0.259 4.069 4.320 0.013 0.000 0.219 132 A C 1.982 179.273 177.584 -0.489 0.000 1.182 132 A CA 1.471 53.006 52.037 -0.838 0.000 0.633 132 A CB -0.632 17.741 19.000 -1.044 0.000 0.819 132 A HN 0.838 nan 8.150 nan 0.000 0.448 133 K N -0.871 119.230 120.400 -0.498 0.000 2.097 133 K HA -0.135 4.192 4.320 0.013 0.000 0.205 133 K C 1.376 177.863 176.600 -0.187 0.000 1.050 133 K CA 1.407 57.326 56.287 -0.613 0.000 0.938 133 K CB -0.225 31.619 32.500 -1.093 0.000 0.718 133 K HN 0.391 nan 8.250 nan 0.000 0.442 134 D N 0.355 120.690 120.400 -0.109 0.000 2.224 134 D HA -0.083 4.565 4.640 0.013 0.000 0.205 134 D C 1.858 178.138 176.300 -0.033 0.000 0.965 134 D CA 0.564 54.572 54.000 0.013 0.000 0.852 134 D CB 0.050 40.868 40.800 0.030 0.000 0.947 134 D HN -0.098 nan 8.370 nan 0.000 0.494 135 V N 1.162 121.026 119.914 -0.083 0.000 2.358 135 V HA -0.197 3.930 4.120 0.013 0.000 0.246 135 V C 2.478 178.620 176.094 0.079 0.000 1.047 135 V CA 1.675 63.975 62.300 0.000 0.000 1.035 135 V CB -0.612 31.248 31.823 0.062 0.000 0.658 135 V HN 0.171 nan 8.190 nan 0.000 0.452 136 A N -0.287 122.446 122.820 -0.146 0.000 1.933 136 A HA -0.155 4.173 4.320 0.013 0.000 0.218 136 A C 2.381 180.129 177.584 0.274 0.000 1.175 136 A CA 2.043 53.999 52.037 -0.135 0.000 0.628 136 A CB -0.600 18.035 19.000 -0.608 0.000 0.814 136 A HN 0.341 nan 8.150 nan 0.000 0.444 137 V N -0.760 119.288 119.914 0.223 0.000 2.307 137 V HA -0.200 3.927 4.120 0.013 0.000 0.245 137 V C 2.781 179.002 176.094 0.211 0.000 1.045 137 V CA 2.295 64.680 62.300 0.141 0.000 1.024 137 V CB -0.794 30.974 31.823 -0.092 0.000 0.651 137 V HN 0.624 nan 8.190 nan 0.000 0.449 138 S N -1.513 114.287 115.700 0.167 0.000 2.382 138 S HA -0.210 4.268 4.470 0.013 0.000 0.228 138 S C 2.026 176.770 174.600 0.240 0.000 1.027 138 S CA 1.456 59.746 58.200 0.150 0.000 0.991 138 S CB -0.379 62.815 63.200 -0.011 0.000 0.823 138 S HN 0.612 nan 8.310 nan 0.000 0.469 139 Y N 0.840 121.229 120.300 0.148 0.000 2.242 139 Y HA -0.066 4.492 4.550 0.013 0.000 0.291 139 Y C 2.070 177.932 175.900 -0.063 0.000 1.137 139 Y CA 0.871 59.090 58.100 0.198 0.000 1.181 139 Y CB -1.269 37.490 38.460 0.498 0.000 0.989 139 Y HN 0.521 nan 8.280 nan 0.000 0.527 140 Y N -0.644 119.452 120.300 -0.340 0.000 2.128 140 Y HA -0.333 4.224 4.550 0.012 0.000 0.284 140 Y C 2.000 177.645 175.900 -0.425 0.000 1.154 140 Y CA 2.098 59.669 58.100 -0.882 0.000 1.149 140 Y CB -1.087 37.010 38.460 -0.605 0.000 0.976 140 Y HN 0.063 nan 8.280 nan 0.000 0.505 141 Y N -1.341 118.851 120.300 -0.181 0.000 2.293 141 Y HA -0.183 4.375 4.550 0.013 0.000 0.291 141 Y C 2.279 178.130 175.900 -0.082 0.000 1.137 141 Y CA 1.569 59.545 58.100 -0.205 0.000 1.202 141 Y CB -0.930 37.510 38.460 -0.033 0.000 0.990 141 Y HN 0.274 nan 8.280 nan 0.000 0.537 142 F N -0.362 119.609 119.950 0.036 0.000 2.171 142 F HA -0.190 4.345 4.527 0.013 0.000 0.300 142 F C 1.842 177.698 175.800 0.094 0.000 1.090 142 F CA 1.132 59.181 58.000 0.082 0.000 1.293 142 F CB -0.497 38.612 39.000 0.182 0.000 1.013 142 F HN -0.042 nan 8.300 nan 0.000 0.486 143 L N -0.209 121.052 121.223 0.064 0.000 2.141 143 L HA -0.191 4.156 4.340 0.013 0.000 0.209 143 L C 2.249 179.066 176.870 -0.087 0.000 1.094 143 L CA 1.413 56.273 54.840 0.033 0.000 0.763 143 L CB -0.801 41.230 42.059 -0.048 0.000 0.908 143 L HN 0.155 nan 8.230 nan 0.000 0.437 144 L N -1.917 119.180 121.223 -0.210 0.000 2.109 144 L HA -0.208 4.140 4.340 0.013 0.000 0.207 144 L C 2.518 179.318 176.870 -0.117 0.000 1.086 144 L CA 1.123 55.855 54.840 -0.179 0.000 0.760 144 L CB -0.476 41.442 42.059 -0.236 0.000 0.910 144 L HN 0.339 nan 8.230 nan 0.000 0.437 145 M N -0.075 119.447 119.600 -0.131 0.000 2.117 145 M HA -0.106 4.381 4.480 0.013 0.000 0.262 145 M C 0.674 176.842 176.300 -0.219 0.000 1.065 145 M CA 1.315 56.530 55.300 -0.141 0.000 1.114 145 M CB 0.253 32.775 32.600 -0.130 0.000 1.361 145 M HN -0.032 nan 8.290 nan 0.000 0.408 146 I N 2.196 122.551 120.570 -0.359 0.000 2.494 146 I HA -0.050 4.128 4.170 0.013 0.000 0.289 146 I C 1.857 177.829 176.117 -0.242 0.000 1.106 146 I CA 0.312 61.364 61.300 -0.414 0.000 1.369 146 I CB -0.081 37.467 38.000 -0.752 0.000 1.410 146 I HN 0.416 nan 8.210 nan 0.000 0.523 147 T N 1.998 116.440 114.554 -0.187 0.000 2.759 147 T HA -0.175 4.183 4.350 0.013 0.000 0.269 147 T C 1.490 176.138 174.700 -0.086 0.000 1.042 147 T CA 1.596 63.631 62.100 -0.109 0.000 1.140 147 T CB -0.316 68.501 68.868 -0.084 0.000 0.864 147 T HN 0.619 nan 8.240 nan 0.000 0.455 148 S N -0.407 115.214 115.700 -0.131 0.000 2.603 148 S HA 0.178 4.655 4.470 0.013 0.000 0.220 148 S C -0.221 174.435 174.600 0.094 0.000 0.967 148 S CA -0.711 57.452 58.200 -0.062 0.000 0.920 148 S CB -0.507 62.636 63.200 -0.096 0.000 0.773 148 S HN 0.466 nan 8.310 nan 0.000 0.529 149 Y N 2.703 122.952 120.300 -0.085 0.000 2.328 149 Y HA 0.527 5.084 4.550 0.012 0.000 0.337 149 Y C -2.683 173.219 175.900 0.005 0.000 1.008 149 Y CA -3.864 54.215 58.100 -0.035 0.000 1.129 149 Y CB 0.408 38.904 38.460 0.059 0.000 1.185 149 Y HN 0.066 nan 8.280 nan 0.000 0.476 150 P HA 0.010 nan 4.420 nan 0.000 0.267 150 P C -0.457 176.925 177.300 0.137 0.000 1.209 150 P CA 0.218 63.402 63.100 0.141 0.000 0.763 150 P CB 0.331 32.131 31.700 0.167 0.000 0.816 151 N N 4.373 123.110 118.700 0.062 0.000 2.468 151 N HA 0.105 4.853 4.740 0.013 0.000 0.265 151 N C -2.047 173.479 175.510 0.026 0.000 1.199 151 N CA -1.090 51.963 53.050 0.006 0.000 0.928 151 N CB -0.087 38.386 38.487 -0.022 0.000 1.059 151 N HN 0.338 nan 8.380 nan 0.000 0.467 152 P HA -0.001 nan 4.420 nan 0.000 0.268 152 P C 0.481 177.836 177.300 0.091 0.000 1.205 152 P CA -0.206 62.944 63.100 0.085 0.000 0.771 152 P CB 0.771 32.586 31.700 0.192 0.000 0.858 153 K N 0.471 120.906 120.400 0.058 0.000 2.280 153 K HA -0.007 4.321 4.320 0.013 0.000 0.202 153 K C 0.650 177.293 176.600 0.072 0.000 1.047 153 K CA 1.181 57.497 56.287 0.048 0.000 0.942 153 K CB -0.040 32.469 32.500 0.017 0.000 0.739 153 K HN 0.746 nan 8.250 nan 0.000 0.457 154 S N -2.404 113.356 115.700 0.100 0.000 2.611 154 S HA 0.127 4.605 4.470 0.013 0.000 0.270 154 S C 0.200 174.824 174.600 0.041 0.000 1.131 154 S CA -0.904 57.346 58.200 0.083 0.000 0.826 154 S CB 0.006 63.220 63.200 0.024 0.000 1.095 154 S HN 0.014 nan 8.310 nan 0.000 0.461 155 F N 2.312 122.063 119.950 -0.333 0.000 2.126 155 F HA 0.002 4.536 4.527 0.012 0.000 0.299 155 F C 2.429 178.048 175.800 -0.303 0.000 1.096 155 F CA 2.488 60.114 58.000 -0.622 0.000 1.255 155 F CB -0.684 37.828 39.000 -0.813 0.000 0.997 155 F HN 0.650 nan 8.300 nan 0.000 0.479 156 S N 0.144 115.696 115.700 -0.247 0.000 2.370 156 S HA -0.210 4.268 4.470 0.013 0.000 0.226 156 S C 1.894 176.352 174.600 -0.237 0.000 1.033 156 S CA 1.519 59.550 58.200 -0.280 0.000 1.011 156 S CB -0.433 62.698 63.200 -0.115 0.000 0.852 156 S HN 0.499 nan 8.310 nan 0.000 0.457 157 E N -0.061 120.059 120.200 -0.134 0.000 2.118 157 E HA -0.159 4.198 4.350 0.013 0.000 0.195 157 E C 1.802 178.335 176.600 -0.111 0.000 0.992 157 E CA 0.987 57.328 56.400 -0.098 0.000 0.804 157 E CB -0.227 29.443 29.700 -0.049 0.000 0.741 157 E HN 0.551 nan 8.360 nan 0.000 0.458 158 F N 1.244 121.044 119.950 -0.250 0.000 2.186 158 F HA -0.177 4.357 4.527 0.012 0.000 0.299 158 F C 2.122 177.770 175.800 -0.254 0.000 1.090 158 F CA 0.891 58.756 58.000 -0.225 0.000 1.307 158 F CB -0.153 38.752 39.000 -0.158 0.000 1.019 158 F HN -0.228 nan 8.300 nan 0.000 0.489 159 V N 0.573 120.196 119.914 -0.486 0.000 2.407 159 V HA -0.232 3.895 4.120 0.013 0.000 0.248 159 V C 2.376 178.365 176.094 -0.176 0.000 1.055 159 V CA 1.972 64.007 62.300 -0.442 0.000 1.049 159 V CB -0.626 30.833 31.823 -0.607 0.000 0.662 159 V HN 0.284 nan 8.190 nan 0.000 0.455 160 E N 0.314 120.404 120.200 -0.183 0.000 2.110 160 E HA -0.219 4.139 4.350 0.013 0.000 0.193 160 E C 2.228 178.754 176.600 -0.123 0.000 0.988 160 E CA 1.137 57.466 56.400 -0.119 0.000 0.804 160 E CB -0.203 29.432 29.700 -0.109 0.000 0.745 160 E HN 0.583 nan 8.360 nan 0.000 0.458 161 K N -0.058 120.226 120.400 -0.193 0.000 2.057 161 K HA -0.099 4.228 4.320 0.013 0.000 0.206 161 K C 2.056 178.566 176.600 -0.149 0.000 1.050 161 K CA 0.841 57.012 56.287 -0.193 0.000 0.935 161 K CB -0.273 32.046 32.500 -0.301 0.000 0.715 161 K HN 0.015 nan 8.250 nan 0.000 0.439 162 F N 1.644 121.352 119.950 -0.403 0.000 2.126 162 F HA -0.205 4.330 4.527 0.012 0.000 0.299 162 F C 2.076 177.897 175.800 0.036 0.000 1.096 162 F CA 1.542 59.403 58.000 -0.231 0.000 1.255 162 F CB -0.053 38.771 39.000 -0.293 0.000 0.997 162 F HN -0.052 nan 8.300 nan 0.000 0.479 163 M N -0.619 119.121 119.600 0.233 0.000 2.279 163 M HA -0.231 4.256 4.480 0.013 0.000 0.264 163 M C 1.804 178.105 176.300 0.001 0.000 1.062 163 M CA 1.547 56.875 55.300 0.045 0.000 1.099 163 M CB -0.433 31.949 32.600 -0.362 0.000 1.394 163 M HN 0.250 nan 8.290 nan 0.000 0.426 164 Q N -0.497 119.299 119.800 -0.007 0.000 2.425 164 Q HA 0.104 4.452 4.340 0.013 0.000 0.204 164 Q C 1.063 177.096 176.000 0.055 0.000 0.933 164 Q CA 0.439 56.251 55.803 0.015 0.000 0.939 164 Q CB 0.451 29.185 28.738 -0.006 0.000 1.044 164 Q HN 0.715 nan 8.270 nan 0.000 0.513 165 G N 1.107 109.935 108.800 0.048 0.000 2.160 165 G HA2 -0.237 3.731 3.960 0.013 0.000 0.251 165 G HA3 -0.237 3.731 3.960 0.013 0.000 0.251 165 G C 0.199 175.128 174.900 0.050 0.000 1.008 165 G CA -0.038 45.094 45.100 0.054 0.000 0.724 165 G HN 0.212 nan 8.290 nan 0.000 0.514 166 Q N -0.051 119.763 119.800 0.023 0.000 2.823 166 Q HA 0.455 4.802 4.340 0.013 0.000 0.370 166 Q C 0.552 176.565 176.000 0.021 0.000 1.110 166 Q CA 0.459 56.306 55.803 0.073 0.000 0.990 166 Q CB 0.512 29.326 28.738 0.126 0.000 1.383 166 Q HN 1.190 nan 8.270 nan 0.000 0.430 167 V N -3.238 116.645 119.914 -0.052 0.000 3.078 167 V HA 0.734 4.862 4.120 0.013 0.000 0.311 167 V C -2.843 173.134 176.094 -0.195 0.000 1.138 167 V CA -3.118 59.079 62.300 -0.171 0.000 1.007 167 V CB 1.971 33.681 31.823 -0.187 0.000 1.045 167 V HN -0.024 nan 8.190 nan 0.000 0.432 168 P HA 0.226 nan 4.420 nan 0.000 0.262 168 P C -0.820 176.588 177.300 0.179 0.000 1.182 168 P CA 1.022 63.979 63.100 -0.238 0.000 0.761 168 P CB -0.297 31.277 31.700 -0.210 0.000 0.795 169 Y N 0.880 121.243 120.300 0.104 0.000 4.943 169 Y HA -0.230 4.328 4.550 0.013 0.000 0.258 169 Y C 1.470 177.529 175.900 0.266 0.000 0.930 169 Y CA 1.448 59.652 58.100 0.174 0.000 1.902 169 Y CB -2.099 36.372 38.460 0.019 0.000 1.386 169 Y HN 0.883 nan 8.280 nan 0.000 0.558 170 G N 0.086 109.064 108.800 0.298 0.000 2.562 170 G HA2 -0.245 3.722 3.960 0.013 0.000 0.250 170 G HA3 -0.245 3.722 3.960 0.013 0.000 0.250 170 G C 0.042 175.136 174.900 0.323 0.000 1.269 170 G CA -0.045 45.222 45.100 0.279 0.000 0.919 170 G HN 1.252 nan 8.290 nan 0.000 0.574 171 S N -0.122 115.731 115.700 0.254 0.000 2.498 171 S HA 0.215 4.693 4.470 0.013 0.000 0.281 171 S C 1.026 175.696 174.600 0.116 0.000 1.265 171 S CA 0.967 59.283 58.200 0.194 0.000 1.071 171 S CB 0.024 63.376 63.200 0.252 0.000 0.894 171 S HN 1.146 nan 8.310 nan 0.000 0.491 172 W N 6.323 127.283 121.300 -0.566 0.000 2.363 172 W HA -0.169 4.498 4.660 0.011 0.000 0.296 172 W C 0.891 177.136 176.519 -0.456 0.000 1.212 172 W CA 1.396 58.153 57.345 -0.980 0.000 1.260 172 W CB -0.403 28.249 29.460 -1.347 0.000 1.131 172 W HN 0.970 nan 8.180 nan 0.000 0.530 173 Y N 0.905 121.317 120.300 0.187 0.000 2.097 173 Y HA -0.277 4.281 4.550 0.013 0.000 0.282 173 Y C 2.402 178.269 175.900 -0.056 0.000 1.152 173 Y CA 1.903 60.034 58.100 0.052 0.000 1.136 173 Y CB -1.392 37.116 38.460 0.080 0.000 0.975 173 Y HN -0.106 nan 8.280 nan 0.000 0.498 174 D N -1.466 119.040 120.400 0.178 0.000 2.144 174 D HA -0.176 4.472 4.640 0.013 0.000 0.199 174 D C 2.082 178.453 176.300 0.119 0.000 0.984 174 D CA 1.280 55.354 54.000 0.124 0.000 0.834 174 D CB -0.498 40.386 40.800 0.140 0.000 0.955 174 D HN 0.431 nan 8.370 nan 0.000 0.465 175 H N 0.532 119.634 119.070 0.053 0.000 2.293 175 H HA -0.064 4.500 4.556 0.012 0.000 0.300 175 H C 2.104 177.506 175.328 0.123 0.000 1.082 175 H CA 1.109 57.258 56.048 0.167 0.000 1.308 175 H CB -0.029 29.891 29.762 0.263 0.000 1.375 175 H HN -0.044 nan 8.280 nan 0.000 0.495 176 V N 1.304 121.238 119.914 0.033 0.000 2.307 176 V HA -0.216 3.911 4.120 0.013 0.000 0.245 176 V C 2.556 178.731 176.094 0.136 0.000 1.045 176 V CA 1.748 64.069 62.300 0.035 0.000 1.024 176 V CB -0.332 31.260 31.823 -0.384 0.000 0.651 176 V HN 0.351 nan 8.190 nan 0.000 0.449 177 K N 0.218 120.653 120.400 0.058 0.000 2.057 177 K HA -0.156 4.171 4.320 0.013 0.000 0.207 177 K C 2.290 178.959 176.600 0.115 0.000 1.049 177 K CA 1.577 57.929 56.287 0.107 0.000 0.931 177 K CB -0.413 32.123 32.500 0.060 0.000 0.714 177 K HN 0.477 nan 8.250 nan 0.000 0.440 178 A N 0.333 123.171 122.820 0.030 0.000 1.898 178 A HA -0.148 4.180 4.320 0.013 0.000 0.216 178 A C 1.822 179.335 177.584 -0.117 0.000 1.181 178 A CA 1.017 53.003 52.037 -0.085 0.000 0.620 178 A CB -0.820 18.074 19.000 -0.176 0.000 0.819 178 A HN 0.448 nan 8.150 nan 0.000 0.442 179 W N -1.087 120.118 121.300 -0.158 0.000 2.467 179 W HA -0.075 4.593 4.660 0.014 0.000 0.275 179 W C 2.202 178.732 176.519 0.018 0.000 1.239 179 W CA 0.560 57.748 57.345 -0.261 0.000 1.266 179 W CB -0.161 28.687 29.460 -1.020 0.000 1.112 179 W HN 0.610 nan 8.180 nan 0.000 0.576 180 W N 1.421 122.802 121.300 0.135 0.000 2.381 180 W HA -0.190 4.476 4.660 0.011 0.000 0.301 180 W C 1.939 178.400 176.519 -0.097 0.000 1.205 180 W CA 1.485 58.764 57.345 -0.110 0.000 1.285 180 W CB -0.322 28.983 29.460 -0.257 0.000 1.133 180 W HN -0.153 nan 8.180 nan 0.000 0.521 181 E N 0.902 121.049 120.200 -0.088 0.000 2.077 181 E HA -0.210 4.147 4.350 0.013 0.000 0.193 181 E C 2.019 178.487 176.600 -0.220 0.000 0.989 181 E CA 1.140 57.407 56.400 -0.222 0.000 0.800 181 E CB -0.152 29.469 29.700 -0.131 0.000 0.746 181 E HN 0.174 nan 8.360 nan 0.000 0.452 182 K N 0.472 120.790 120.400 -0.137 0.000 2.148 182 K HA -0.065 4.262 4.320 0.013 0.000 0.204 182 K C 2.068 178.672 176.600 0.007 0.000 1.050 182 K CA 1.061 57.293 56.287 -0.091 0.000 0.942 182 K CB -0.357 32.109 32.500 -0.057 0.000 0.724 182 K HN 0.112 nan 8.250 nan 0.000 0.446 183 S N 0.757 116.459 115.700 0.004 0.000 2.595 183 S HA -0.013 4.464 4.470 0.013 0.000 0.235 183 S C 1.510 176.012 174.600 -0.163 0.000 0.974 183 S CA 0.569 58.767 58.200 -0.005 0.000 0.942 183 S CB -0.060 63.174 63.200 0.056 0.000 0.766 183 S HN 0.183 nan 8.310 nan 0.000 0.536 184 K N 1.275 121.545 120.400 -0.217 0.000 2.211 184 K HA 0.028 4.355 4.320 0.013 0.000 0.203 184 K C 0.702 177.252 176.600 -0.084 0.000 1.050 184 K CA 0.370 56.534 56.287 -0.206 0.000 0.945 184 K CB -0.276 32.105 32.500 -0.198 0.000 0.732 184 K HN 0.413 nan 8.250 nan 0.000 0.451 185 N N 0.984 119.672 118.700 -0.021 0.000 2.497 185 N HA -0.052 4.696 4.740 0.013 0.000 0.268 185 N C 0.687 176.252 175.510 0.091 0.000 1.171 185 N CA 0.235 53.314 53.050 0.049 0.000 0.948 185 N CB 1.299 39.848 38.487 0.103 0.000 1.069 185 N HN 0.025 nan 8.380 nan 0.000 0.460 186 S N 3.555 119.313 115.700 0.097 0.000 2.500 186 S HA -0.046 4.431 4.470 0.013 0.000 0.239 186 S C 1.278 176.030 174.600 0.254 0.000 0.989 186 S CA 0.736 59.020 58.200 0.141 0.000 0.951 186 S CB -0.006 63.257 63.200 0.105 0.000 0.759 186 S HN 0.648 nan 8.310 nan 0.000 0.523 187 R N 0.237 120.885 120.500 0.247 0.000 2.317 187 R HA 0.322 4.670 4.340 0.013 0.000 0.208 187 R C -0.778 175.788 176.300 0.443 0.000 0.914 187 R CA 0.022 56.324 56.100 0.337 0.000 1.060 187 R CB 0.563 30.991 30.300 0.212 0.000 1.015 187 R HN 0.258 nan 8.270 nan 0.000 0.498 188 V N 2.181 122.291 119.914 0.326 0.000 2.349 188 V HA 0.183 4.310 4.120 0.013 0.000 0.284 188 V C -0.773 175.381 176.094 0.101 0.000 1.014 188 V CA -0.869 61.589 62.300 0.263 0.000 0.826 188 V CB 1.480 33.497 31.823 0.323 0.000 1.009 188 V HN 0.050 nan 8.190 nan 0.000 0.431 189 L N 5.463 126.584 121.223 -0.171 0.000 2.305 189 L HA 0.533 4.880 4.340 0.013 0.000 0.281 189 L C -0.769 176.065 176.870 -0.060 0.000 1.085 189 L CA 0.249 54.899 54.840 -0.317 0.000 0.813 189 L CB 0.801 42.288 42.059 -0.953 0.000 1.157 189 L HN 0.513 nan 8.230 nan 0.000 0.436 190 F N 6.199 126.103 119.950 -0.078 0.000 2.427 190 F HA 0.656 5.190 4.527 0.011 0.000 0.346 190 F C -0.295 175.442 175.800 -0.105 0.000 1.120 190 F CA -0.410 57.585 58.000 -0.008 0.000 1.033 190 F CB 1.115 40.209 39.000 0.157 0.000 1.126 190 F HN 0.454 nan 8.300 nan 0.000 0.462 191 M N 4.799 124.183 119.600 -0.359 0.000 2.631 191 M HA 0.495 4.982 4.480 0.013 0.000 0.288 191 M C -1.669 174.319 176.300 -0.521 0.000 1.260 191 M CA -0.662 54.483 55.300 -0.257 0.000 0.842 191 M CB 2.648 35.136 32.600 -0.187 0.000 1.743 191 M HN 0.358 nan 8.290 nan 0.000 0.461 192 F N -0.335 119.593 119.950 -0.036 0.000 2.520 192 F HA 0.318 4.853 4.527 0.012 0.000 0.322 192 F C 0.415 176.251 175.800 0.059 0.000 1.103 192 F CA -0.704 57.316 58.000 0.033 0.000 0.926 192 F CB 0.917 39.967 39.000 0.083 0.000 1.154 192 F HN 0.559 nan 8.300 nan 0.000 0.453 193 Y N 1.512 121.928 120.300 0.192 0.000 2.165 193 Y HA -0.219 4.340 4.550 0.016 0.000 0.286 193 Y C 1.821 177.846 175.900 0.208 0.000 1.155 193 Y CA 2.093 60.288 58.100 0.158 0.000 1.164 193 Y CB 0.081 38.671 38.460 0.217 0.000 0.978 193 Y HN 0.657 nan 8.280 nan 0.000 0.513 194 E N 0.105 120.546 120.200 0.400 0.000 2.268 194 E HA -0.153 4.205 4.350 0.013 0.000 0.195 194 E C 1.593 178.265 176.600 0.121 0.000 0.995 194 E CA 1.317 57.871 56.400 0.256 0.000 0.836 194 E CB -0.189 29.689 29.700 0.295 0.000 0.763 194 E HN 0.524 nan 8.360 nan 0.000 0.491 195 D N -0.439 120.033 120.400 0.120 0.000 2.162 195 D HA -0.030 4.618 4.640 0.013 0.000 0.203 195 D C 1.677 177.971 176.300 -0.010 0.000 0.967 195 D CA 0.794 54.829 54.000 0.059 0.000 0.840 195 D CB -0.047 40.814 40.800 0.102 0.000 0.972 195 D HN 0.209 nan 8.370 nan 0.000 0.482 196 M N 0.147 119.681 119.600 -0.109 0.000 2.229 196 M HA -0.089 4.398 4.480 0.013 0.000 0.264 196 M C 1.886 178.171 176.300 -0.026 0.000 1.063 196 M CA 0.963 56.104 55.300 -0.265 0.000 1.114 196 M CB 0.153 32.253 32.600 -0.833 0.000 1.387 196 M HN -0.168 nan 8.290 nan 0.000 0.420 197 K N 0.404 120.823 120.400 0.032 0.000 2.031 197 K HA -0.071 4.257 4.320 0.013 0.000 0.205 197 K C 1.665 178.313 176.600 0.081 0.000 1.049 197 K CA 1.193 57.552 56.287 0.119 0.000 0.939 197 K CB -0.232 32.289 32.500 0.035 0.000 0.717 197 K HN 0.444 nan 8.250 nan 0.000 0.438 198 E N 0.124 120.357 120.200 0.055 0.000 2.385 198 E HA -0.056 4.302 4.350 0.013 0.000 0.194 198 E C -0.067 176.557 176.600 0.040 0.000 1.013 198 E CA 0.456 56.884 56.400 0.046 0.000 0.866 198 E CB 0.330 30.055 29.700 0.042 0.000 0.832 198 E HN 0.106 nan 8.360 nan 0.000 0.500 199 D N 0.165 120.586 120.400 0.036 0.000 2.978 199 D HA 0.082 4.729 4.640 0.013 0.000 0.268 199 D C 0.422 176.736 176.300 0.023 0.000 1.252 199 D CA -0.236 53.782 54.000 0.030 0.000 0.771 199 D CB 0.027 40.842 40.800 0.025 0.000 1.361 199 D HN -0.104 nan 8.370 nan 0.000 0.558 200 I N 1.542 122.136 120.570 0.040 0.000 2.208 200 I HA -0.119 4.059 4.170 0.013 0.000 0.245 200 I C 2.285 178.418 176.117 0.027 0.000 1.097 200 I CA 1.600 62.922 61.300 0.036 0.000 1.363 200 I CB -0.077 37.990 38.000 0.111 0.000 1.051 200 I HN 0.260 nan 8.210 nan 0.000 0.413 201 R N 0.242 120.766 120.500 0.039 0.000 2.091 201 R HA -0.231 4.117 4.340 0.013 0.000 0.238 201 R C 2.625 178.941 176.300 0.027 0.000 1.136 201 R CA 1.856 57.977 56.100 0.036 0.000 0.959 201 R CB -0.439 29.884 30.300 0.037 0.000 0.856 201 R HN 0.344 nan 8.270 nan 0.000 0.437 202 R N 0.073 120.587 120.500 0.023 0.000 2.075 202 R HA -0.119 4.228 4.340 0.013 0.000 0.232 202 R C 1.712 178.022 176.300 0.016 0.000 1.126 202 R CA 1.663 57.776 56.100 0.023 0.000 0.963 202 R CB -0.025 30.290 30.300 0.025 0.000 0.858 202 R HN 0.256 nan 8.270 nan 0.000 0.435 203 E N 0.173 120.371 120.200 -0.003 0.000 2.106 203 E HA -0.119 4.239 4.350 0.013 0.000 0.192 203 E C 2.080 178.663 176.600 -0.028 0.000 0.984 203 E CA 0.946 57.329 56.400 -0.028 0.000 0.806 203 E CB -0.202 29.448 29.700 -0.083 0.000 0.750 203 E HN 0.197 nan 8.360 nan 0.000 0.458 204 V N 0.969 120.873 119.914 -0.016 0.000 2.358 204 V HA -0.188 3.939 4.120 0.013 0.000 0.246 204 V C 2.533 178.643 176.094 0.027 0.000 1.047 204 V CA 1.167 63.469 62.300 0.003 0.000 1.035 204 V CB -0.436 31.401 31.823 0.023 0.000 0.658 204 V HN 0.061 nan 8.190 nan 0.000 0.452 205 V N 0.145 120.077 119.914 0.030 0.000 2.407 205 V HA -0.291 3.836 4.120 0.013 0.000 0.248 205 V C 2.431 178.555 176.094 0.051 0.000 1.055 205 V CA 2.327 64.650 62.300 0.039 0.000 1.049 205 V CB -0.694 31.151 31.823 0.036 0.000 0.662 205 V HN 0.578 nan 8.190 nan 0.000 0.455 206 K N -0.067 120.361 120.400 0.047 0.000 2.057 206 K HA -0.159 4.169 4.320 0.013 0.000 0.207 206 K C 2.151 178.807 176.600 0.093 0.000 1.049 206 K CA 1.554 57.879 56.287 0.063 0.000 0.931 206 K CB -0.177 32.348 32.500 0.042 0.000 0.714 206 K HN 0.397 nan 8.250 nan 0.000 0.440 207 L N 0.795 122.060 121.223 0.069 0.000 2.056 207 L HA -0.143 4.204 4.340 0.013 0.000 0.207 207 L C 2.389 179.351 176.870 0.154 0.000 1.078 207 L CA 0.919 55.824 54.840 0.108 0.000 0.749 207 L CB -0.235 41.855 42.059 0.051 0.000 0.901 207 L HN 0.206 nan 8.230 nan 0.000 0.433 208 I N -0.383 120.247 120.570 0.100 0.000 2.286 208 I HA -0.289 3.889 4.170 0.013 0.000 0.248 208 I C 2.376 178.538 176.117 0.075 0.000 1.115 208 I CA 1.370 62.717 61.300 0.079 0.000 1.392 208 I CB -0.206 37.824 38.000 0.051 0.000 1.065 208 I HN 0.295 nan 8.210 nan 0.000 0.418 209 E N 0.196 120.451 120.200 0.092 0.000 2.072 209 E HA -0.225 4.133 4.350 0.013 0.000 0.190 209 E C 2.043 178.711 176.600 0.114 0.000 0.982 209 E CA 1.103 57.553 56.400 0.084 0.000 0.803 209 E CB -0.144 29.607 29.700 0.086 0.000 0.755 209 E HN 0.421 nan 8.360 nan 0.000 0.453 210 F N 1.179 121.143 119.950 0.023 0.000 2.216 210 F HA -0.102 4.432 4.527 0.011 0.000 0.300 210 F C 1.592 177.407 175.800 0.026 0.000 1.085 210 F CA 1.110 59.129 58.000 0.030 0.000 1.326 210 F CB 0.096 39.120 39.000 0.040 0.000 1.027 210 F HN -0.104 nan 8.300 nan 0.000 0.497 211 L N 0.524 121.756 121.223 0.016 0.000 2.627 211 L HA 0.082 4.430 4.340 0.013 0.000 0.232 211 L C 0.094 176.886 176.870 -0.130 0.000 1.150 211 L CA 0.284 55.065 54.840 -0.097 0.000 0.917 211 L CB -0.909 41.177 42.059 0.045 0.000 1.104 211 L HN 0.138 nan 8.230 nan 0.000 0.445 212 E N 0.476 120.613 120.200 -0.104 0.000 2.257 212 E HA -0.202 4.156 4.350 0.013 0.000 0.217 212 E C 0.131 176.689 176.600 -0.070 0.000 1.248 212 E CA 0.287 56.635 56.400 -0.086 0.000 0.691 212 E CB -0.833 28.799 29.700 -0.114 0.000 1.185 212 E HN 0.462 nan 8.360 nan 0.000 0.377 213 R N 0.408 120.883 120.500 -0.042 0.000 2.867 213 R HA 0.400 4.747 4.340 0.013 0.000 0.268 213 R C -0.568 175.723 176.300 -0.016 0.000 1.014 213 R CA -1.028 55.049 56.100 -0.039 0.000 0.946 213 R CB 1.322 31.595 30.300 -0.045 0.000 1.208 213 R HN 0.048 nan 8.270 nan 0.000 0.477 214 K N 2.854 123.244 120.400 -0.016 0.000 2.316 214 K HA 0.252 4.579 4.320 0.013 0.000 0.289 214 K C -2.125 174.477 176.600 0.003 0.000 1.070 214 K CA -1.301 54.983 56.287 -0.005 0.000 0.928 214 K CB 0.822 33.316 32.500 -0.009 0.000 1.039 214 K HN 0.187 nan 8.250 nan 0.000 0.480 215 P HA 0.037 nan 4.420 nan 0.000 0.277 215 P C -1.098 176.212 177.300 0.016 0.000 1.354 215 P CA -0.352 62.759 63.100 0.018 0.000 0.891 215 P CB 0.906 32.621 31.700 0.025 0.000 1.058 216 S N 1.880 117.589 115.700 0.014 0.000 2.593 216 S HA 0.597 5.074 4.470 0.013 0.000 0.297 216 S C 1.412 176.023 174.600 0.018 0.000 1.112 216 S CA -0.281 57.927 58.200 0.013 0.000 1.043 216 S CB 1.815 65.020 63.200 0.008 0.000 1.054 216 S HN 0.315 nan 8.310 nan 0.000 0.516 217 A N 1.654 124.485 122.820 0.018 0.000 1.940 217 A HA 0.046 4.374 4.320 0.013 0.000 0.219 217 A C 2.294 179.892 177.584 0.023 0.000 1.176 217 A CA 2.103 54.152 52.037 0.021 0.000 0.631 217 A CB -1.892 17.119 19.000 0.019 0.000 0.814 217 A HN 1.216 nan 8.150 nan 0.000 0.446 218 E N -0.287 119.924 120.200 0.018 0.000 2.031 218 E HA -0.127 4.231 4.350 0.013 0.000 0.193 218 E C 2.015 178.629 176.600 0.022 0.000 0.994 218 E CA 1.626 58.037 56.400 0.018 0.000 0.800 218 E CB -0.985 28.722 29.700 0.012 0.000 0.752 218 E HN 0.704 nan 8.360 nan 0.000 0.447 219 L N 0.533 121.768 121.223 0.020 0.000 2.017 219 L HA -0.093 4.254 4.340 0.013 0.000 0.208 219 L C 2.648 179.541 176.870 0.038 0.000 1.073 219 L CA 1.963 56.817 54.840 0.024 0.000 0.745 219 L CB -0.541 41.529 42.059 0.018 0.000 0.894 219 L HN 0.225 nan 8.230 nan 0.000 0.432 220 V N 0.033 119.970 119.914 0.037 0.000 2.407 220 V HA -0.266 3.861 4.120 0.013 0.000 0.248 220 V C 2.290 178.417 176.094 0.055 0.000 1.055 220 V CA 1.930 64.258 62.300 0.046 0.000 1.049 220 V CB -0.813 31.033 31.823 0.039 0.000 0.662 220 V HN 0.471 nan 8.190 nan 0.000 0.455 221 D N -0.426 120.003 120.400 0.049 0.000 2.123 221 D HA -0.099 4.548 4.640 0.013 0.000 0.200 221 D C 2.396 178.735 176.300 0.066 0.000 0.976 221 D CA 0.948 54.980 54.000 0.053 0.000 0.831 221 D CB -0.180 40.645 40.800 0.042 0.000 0.974 221 D HN 0.295 nan 8.370 nan 0.000 0.469 222 R N 0.205 120.741 120.500 0.060 0.000 2.080 222 R HA -0.085 4.262 4.340 0.013 0.000 0.236 222 R C 2.513 178.879 176.300 0.109 0.000 1.137 222 R CA 0.948 57.089 56.100 0.069 0.000 0.943 222 R CB -0.292 30.034 30.300 0.043 0.000 0.846 222 R HN 0.194 nan 8.270 nan 0.000 0.431 223 I N 0.380 121.015 120.570 0.108 0.000 2.163 223 I HA -0.316 3.862 4.170 0.013 0.000 0.243 223 I C 2.227 178.447 176.117 0.171 0.000 1.085 223 I CA 1.369 62.758 61.300 0.149 0.000 1.347 223 I CB -0.248 37.824 38.000 0.120 0.000 1.044 223 I HN 0.216 nan 8.210 nan 0.000 0.408 224 I N 0.167 120.818 120.570 0.136 0.000 2.264 224 I HA -0.329 3.848 4.170 0.013 0.000 0.248 224 I C 2.682 178.881 176.117 0.136 0.000 1.111 224 I CA 1.416 62.801 61.300 0.141 0.000 1.382 224 I CB -0.386 37.677 38.000 0.105 0.000 1.060 224 I HN 0.427 nan 8.210 nan 0.000 0.418 225 Q N 0.218 120.093 119.800 0.124 0.000 2.049 225 Q HA -0.252 4.096 4.340 0.013 0.000 0.198 225 Q C 2.306 178.385 176.000 0.131 0.000 0.971 225 Q CA 1.361 57.230 55.803 0.110 0.000 0.833 225 Q CB -0.148 28.648 28.738 0.097 0.000 0.896 225 Q HN 0.580 nan 8.270 nan 0.000 0.434 226 H N -0.285 118.825 119.070 0.067 0.000 2.495 226 H HA -0.030 4.532 4.556 0.011 0.000 0.287 226 H C 1.014 176.386 175.328 0.074 0.000 1.033 226 H CA 1.592 57.676 56.048 0.060 0.000 1.307 226 H CB 0.445 30.246 29.762 0.064 0.000 1.401 226 H HN 0.354 nan 8.280 nan 0.000 0.555 227 T N -0.623 113.978 114.554 0.077 0.000 3.186 227 T HA 0.120 4.478 4.350 0.013 0.000 0.257 227 T C 0.651 175.366 174.700 0.025 0.000 1.029 227 T CA -0.072 62.075 62.100 0.077 0.000 0.916 227 T CB -0.293 68.777 68.868 0.337 0.000 1.041 227 T HN 0.262 nan 8.240 nan 0.000 0.562 228 S N 0.444 116.130 115.700 -0.023 0.000 2.589 228 S HA 0.310 4.788 4.470 0.013 0.000 0.265 228 S C 0.774 175.283 174.600 -0.152 0.000 1.342 228 S CA -0.807 57.357 58.200 -0.060 0.000 1.005 228 S CB 0.233 63.429 63.200 -0.007 0.000 0.909 228 S HN 0.291 nan 8.310 nan 0.000 0.555 229 F N 1.287 121.044 119.950 -0.323 0.000 2.134 229 F HA -0.062 4.472 4.527 0.011 0.000 0.299 229 F C 2.556 178.255 175.800 -0.170 0.000 1.097 229 F CA 1.808 59.628 58.000 -0.299 0.000 1.264 229 F CB -0.414 38.414 39.000 -0.287 0.000 1.001 229 F HN 0.591 nan 8.300 nan 0.000 0.479 230 Q N 0.922 120.709 119.800 -0.022 0.000 2.084 230 Q HA -0.175 4.172 4.340 0.013 0.000 0.202 230 Q C 2.193 178.088 176.000 -0.175 0.000 0.978 230 Q CA 1.795 57.539 55.803 -0.097 0.000 0.844 230 Q CB -0.480 28.267 28.738 0.015 0.000 0.898 230 Q HN 0.458 nan 8.270 nan 0.000 0.426 231 E N -0.529 119.582 120.200 -0.148 0.000 2.031 231 E HA -0.150 4.208 4.350 0.013 0.000 0.193 231 E C 1.934 178.396 176.600 -0.229 0.000 0.994 231 E CA 1.304 57.607 56.400 -0.162 0.000 0.800 231 E CB -0.179 29.424 29.700 -0.161 0.000 0.752 231 E HN 0.467 nan 8.360 nan 0.000 0.447 232 M N 0.355 119.786 119.600 -0.282 0.000 2.296 232 M HA -0.124 4.364 4.480 0.013 0.000 0.265 232 M C 2.300 178.441 176.300 -0.265 0.000 1.064 232 M CA 1.015 56.154 55.300 -0.268 0.000 1.109 232 M CB -0.239 32.220 32.600 -0.235 0.000 1.396 232 M HN -0.071 nan 8.290 nan 0.000 0.430 233 K N 0.986 121.151 120.400 -0.392 0.000 2.217 233 K HA -0.088 4.240 4.320 0.013 0.000 0.202 233 K C 0.779 177.257 176.600 -0.203 0.000 1.051 233 K CA 1.204 57.264 56.287 -0.379 0.000 0.952 233 K CB 0.054 32.180 32.500 -0.623 0.000 0.736 233 K HN 0.442 nan 8.250 nan 0.000 0.453 234 N N 0.046 118.643 118.700 -0.172 0.000 2.236 234 N HA -0.008 4.739 4.740 0.013 0.000 0.196 234 N C -0.517 174.942 175.510 -0.085 0.000 1.114 234 N CA -0.234 52.753 53.050 -0.106 0.000 0.859 234 N CB 0.348 38.784 38.487 -0.086 0.000 0.982 234 N HN 0.172 nan 8.380 nan 0.000 0.493 235 N N 1.968 120.606 118.700 -0.103 0.000 2.420 235 N HA 0.122 4.869 4.740 0.013 0.000 0.249 235 N C -1.765 173.694 175.510 -0.085 0.000 1.033 235 N CA -2.037 50.964 53.050 -0.080 0.000 0.944 235 N CB 1.237 39.668 38.487 -0.094 0.000 1.113 235 N HN -0.076 nan 8.380 nan 0.000 0.502 236 P HA -0.140 nan 4.420 nan 0.000 0.222 236 P C 1.089 178.306 177.300 -0.137 0.000 1.147 236 P CA 0.867 63.917 63.100 -0.084 0.000 0.790 236 P CB 0.290 31.951 31.700 -0.065 0.000 0.780 237 S N -0.365 115.243 115.700 -0.154 0.000 2.406 237 S HA -0.069 4.409 4.470 0.013 0.000 0.228 237 S C 1.786 176.209 174.600 -0.295 0.000 1.020 237 S CA 1.922 59.980 58.200 -0.237 0.000 0.965 237 S CB -0.891 62.193 63.200 -0.193 0.000 0.798 237 S HN 0.357 nan 8.310 nan 0.000 0.488 238 T N -0.720 113.712 114.554 -0.202 0.000 2.990 238 T HA 0.142 4.500 4.350 0.013 0.000 0.250 238 T C 1.166 175.806 174.700 -0.099 0.000 1.041 238 T CA 0.371 62.367 62.100 -0.174 0.000 1.010 238 T CB -0.767 68.043 68.868 -0.097 0.000 1.003 238 T HN 0.690 nan 8.240 nan 0.000 0.499 239 N N -0.123 118.531 118.700 -0.076 0.000 2.383 239 N HA -0.036 4.711 4.740 0.013 0.000 0.192 239 N C -0.337 175.239 175.510 0.109 0.000 1.141 239 N CA -0.429 52.642 53.050 0.034 0.000 0.851 239 N CB -0.465 38.023 38.487 0.001 0.000 0.976 239 N HN 0.257 nan 8.380 nan 0.000 0.465 240 Y N 0.018 120.216 120.300 -0.171 0.000 4.490 240 Y HA -0.251 4.306 4.550 0.012 0.000 0.233 240 Y C 1.512 177.419 175.900 0.011 0.000 1.101 240 Y CA 1.030 59.069 58.100 -0.102 0.000 2.010 240 Y CB -2.624 35.652 38.460 -0.307 0.000 1.622 240 Y HN 0.454 nan 8.280 nan 0.000 0.675 241 T N -4.638 109.951 114.554 0.058 0.000 3.113 241 T HA 0.001 4.359 4.350 0.013 0.000 0.256 241 T C 1.536 176.266 174.700 0.049 0.000 1.131 241 T CA 0.745 62.879 62.100 0.057 0.000 1.074 241 T CB -0.005 68.878 68.868 0.024 0.000 0.944 241 T HN 0.224 nan 8.240 nan 0.000 0.516 242 M N 0.288 119.915 119.600 0.045 0.000 2.618 242 M HA 0.432 4.920 4.480 0.013 0.000 0.240 242 M C 0.404 176.825 176.300 0.203 0.000 1.123 242 M CA 0.232 55.580 55.300 0.080 0.000 1.060 242 M CB -0.863 31.726 32.600 -0.018 0.000 1.535 242 M HN 0.379 nan 8.290 nan 0.000 0.507 243 M N 1.433 121.135 119.600 0.170 0.000 2.227 243 M HA 0.452 4.939 4.480 0.013 0.000 0.335 243 M C -2.340 173.996 176.300 0.060 0.000 1.053 243 M CA -2.009 53.345 55.300 0.090 0.000 0.973 243 M CB 1.266 33.913 32.600 0.077 0.000 1.623 243 M HN -0.253 nan 8.290 nan 0.000 0.434 244 P HA -0.055 nan 4.420 nan 0.000 0.263 244 P C -0.085 177.223 177.300 0.013 0.000 1.175 244 P CA 0.390 63.500 63.100 0.017 0.000 0.761 244 P CB 0.386 32.086 31.700 0.001 0.000 0.794 245 E N 2.154 122.363 120.200 0.015 0.000 2.265 245 E HA -0.233 4.125 4.350 0.013 0.000 0.196 245 E C 0.805 177.400 176.600 -0.008 0.000 0.996 245 E CA 1.081 57.486 56.400 0.010 0.000 0.832 245 E CB 0.057 29.764 29.700 0.012 0.000 0.756 245 E HN 0.466 nan 8.360 nan 0.000 0.491 246 E N -0.297 119.896 120.200 -0.012 0.000 2.268 246 E HA -0.133 4.224 4.350 0.013 0.000 0.195 246 E C 1.787 178.364 176.600 -0.039 0.000 0.995 246 E CA 1.173 57.560 56.400 -0.022 0.000 0.836 246 E CB 0.073 29.763 29.700 -0.018 0.000 0.763 246 E HN 0.403 nan 8.360 nan 0.000 0.491 247 M N -0.879 118.696 119.600 -0.041 0.000 2.557 247 M HA 0.193 4.681 4.480 0.013 0.000 0.262 247 M C 0.358 176.603 176.300 -0.091 0.000 1.168 247 M CA 0.725 55.984 55.300 -0.068 0.000 1.194 247 M CB 0.542 33.109 32.600 -0.055 0.000 1.311 247 M HN -0.013 nan 8.290 nan 0.000 0.489 248 M N 1.148 120.719 119.600 -0.048 0.000 2.022 248 M HA 0.281 4.769 4.480 0.013 0.000 0.298 248 M C -0.792 175.505 176.300 -0.005 0.000 0.909 248 M CA -0.466 54.807 55.300 -0.044 0.000 0.914 248 M CB 1.164 33.781 32.600 0.027 0.000 1.486 248 M HN -0.077 nan 8.290 nan 0.000 0.415 249 N N 2.837 121.522 118.700 -0.026 0.000 2.482 249 N HA 0.145 4.892 4.740 0.013 0.000 0.242 249 N C 0.283 175.803 175.510 0.018 0.000 1.100 249 N CA 0.205 53.253 53.050 -0.003 0.000 0.946 249 N CB 0.708 39.185 38.487 -0.017 0.000 1.227 249 N HN 0.653 nan 8.380 nan 0.000 0.508 250 Q N 1.593 121.420 119.800 0.045 0.000 2.482 250 Q HA -0.022 4.326 4.340 0.013 0.000 0.209 250 Q C 0.786 176.810 176.000 0.041 0.000 0.961 250 Q CA 0.582 56.423 55.803 0.063 0.000 0.945 250 Q CB 0.356 29.151 28.738 0.095 0.000 1.012 250 Q HN 0.431 nan 8.270 nan 0.000 0.515 251 K N -0.239 120.177 120.400 0.027 0.000 2.228 251 K HA -0.042 4.285 4.320 0.013 0.000 0.202 251 K C 1.791 178.403 176.600 0.019 0.000 1.051 251 K CA 0.443 56.742 56.287 0.020 0.000 0.960 251 K CB 0.359 32.868 32.500 0.014 0.000 0.743 251 K HN -0.021 nan 8.250 nan 0.000 0.458 252 V N -0.746 119.179 119.914 0.018 0.000 2.346 252 V HA -0.022 4.106 4.120 0.013 0.000 0.244 252 V C 0.641 176.757 176.094 0.037 0.000 1.037 252 V CA 0.900 63.212 62.300 0.021 0.000 1.029 252 V CB 0.418 32.243 31.823 0.005 0.000 0.663 252 V HN 0.173 nan 8.190 nan 0.000 0.454 253 S N -0.453 115.269 115.700 0.035 0.000 2.584 253 S HA 0.433 4.911 4.470 0.013 0.000 0.280 253 S C -3.079 171.549 174.600 0.046 0.000 1.162 253 S CA -0.897 57.321 58.200 0.029 0.000 0.951 253 S CB 2.070 65.313 63.200 0.072 0.000 1.108 253 S HN 0.098 nan 8.310 nan 0.000 0.464 254 P HA 0.272 nan 4.420 nan 0.000 0.277 254 P C 0.514 177.893 177.300 0.133 0.000 1.240 254 P CA -0.502 62.653 63.100 0.092 0.000 0.798 254 P CB 0.437 32.175 31.700 0.064 0.000 0.979 255 F N 1.399 121.391 119.950 0.069 0.000 2.084 255 F HA -0.023 4.511 4.527 0.012 0.000 0.296 255 F C 1.400 177.243 175.800 0.071 0.000 1.111 255 F CA 1.391 59.439 58.000 0.080 0.000 1.224 255 F CB 0.048 39.100 39.000 0.086 0.000 0.991 255 F HN 0.082 nan 8.300 nan 0.000 0.471 256 M N 1.705 121.456 119.600 0.252 0.000 2.725 256 M HA 0.125 4.613 4.480 0.013 0.000 0.322 256 M C 1.102 177.523 176.300 0.202 0.000 1.393 256 M CA 0.385 55.771 55.300 0.143 0.000 1.452 256 M CB 0.183 32.671 32.600 -0.188 0.000 1.242 256 M HN 0.260 nan 8.290 nan 0.000 0.487 257 R N 2.038 122.653 120.500 0.191 0.000 2.056 257 R HA 0.000 4.348 4.340 0.013 0.000 0.220 257 R C 1.406 177.794 176.300 0.145 0.000 1.187 257 R CA 1.512 57.664 56.100 0.087 0.000 0.932 257 R CB 0.509 30.759 30.300 -0.084 0.000 0.821 257 R HN 0.485 nan 8.270 nan 0.000 0.449 258 K N -2.688 117.714 120.400 0.003 0.000 2.485 258 K HA 0.188 4.515 4.320 0.013 0.000 0.200 258 K C 0.250 176.399 176.600 -0.751 0.000 1.352 258 K CA 0.608 56.757 56.287 -0.230 0.000 0.953 258 K CB 1.309 33.705 32.500 -0.173 0.000 1.387 258 K HN 0.464 nan 8.250 nan 0.000 0.512 259 G N 3.207 111.699 108.800 -0.513 0.000 2.246 259 G HA2 -0.239 3.729 3.960 0.013 0.000 0.273 259 G HA3 -0.239 3.729 3.960 0.013 0.000 0.273 259 G C 0.035 174.738 174.900 -0.329 0.000 1.055 259 G CA 0.889 45.660 45.100 -0.548 0.000 0.851 259 G HN 0.417 nan 8.290 nan 0.000 0.500 260 I N -3.290 117.191 120.570 -0.147 0.000 3.264 260 I HA 0.865 5.043 4.170 0.013 0.000 0.309 260 I C 0.203 176.378 176.117 0.098 0.000 1.099 260 I CA -2.168 59.101 61.300 -0.051 0.000 0.989 260 I CB 1.726 39.659 38.000 -0.112 0.000 1.250 260 I HN -0.067 nan 8.210 nan 0.000 0.478 261 I N 1.493 122.120 120.570 0.095 0.000 2.377 261 I HA 0.519 4.697 4.170 0.013 0.000 0.293 261 I C 0.792 176.941 176.117 0.054 0.000 0.987 261 I CA -0.161 61.224 61.300 0.141 0.000 1.185 261 I CB 1.454 39.549 38.000 0.159 0.000 1.341 261 I HN 1.065 nan 8.210 nan 0.000 0.455 262 G N 4.033 112.877 108.800 0.073 0.000 2.144 262 G HA2 -0.246 3.722 3.960 0.013 0.000 0.218 262 G HA3 -0.246 3.722 3.960 0.013 0.000 0.218 262 G C 0.564 175.314 174.900 -0.249 0.000 0.988 262 G CA 0.128 45.165 45.100 -0.105 0.000 0.659 262 G HN 0.685 nan 8.290 nan 0.000 0.522 263 D N 0.192 120.557 120.400 -0.059 0.000 2.350 263 D HA -0.037 4.610 4.640 0.013 0.000 0.216 263 D C 2.287 178.640 176.300 0.087 0.000 0.968 263 D CA 1.259 55.252 54.000 -0.012 0.000 0.894 263 D CB -0.281 40.545 40.800 0.042 0.000 0.909 263 D HN 0.756 nan 8.370 nan 0.000 0.520 264 W N 0.851 122.186 121.300 0.058 0.000 2.392 264 W HA -0.118 4.549 4.660 0.011 0.000 0.279 264 W C 1.093 177.697 176.519 0.142 0.000 1.225 264 W CA 0.323 57.750 57.345 0.137 0.000 1.233 264 W CB -0.667 28.738 29.460 -0.091 0.000 1.122 264 W HN -0.033 nan 8.180 nan 0.000 0.561 265 K N 0.749 120.702 120.400 -0.744 0.000 2.362 265 K HA -0.099 4.229 4.320 0.013 0.000 0.200 265 K C 1.239 177.662 176.600 -0.296 0.000 1.046 265 K CA 1.171 56.990 56.287 -0.780 0.000 0.952 265 K CB -0.211 31.732 32.500 -0.929 0.000 0.753 265 K HN 0.141 nan 8.250 nan 0.000 0.466 266 N N -0.119 118.464 118.700 -0.195 0.000 2.280 266 N HA 0.019 4.767 4.740 0.013 0.000 0.192 266 N C 0.435 175.622 175.510 -0.539 0.000 1.109 266 N CA 0.565 53.434 53.050 -0.302 0.000 0.855 266 N CB 0.538 38.830 38.487 -0.326 0.000 0.974 266 N HN 0.359 nan 8.380 nan 0.000 0.482 267 H N -1.606 117.360 119.070 -0.173 0.000 3.207 267 H HA 0.277 4.840 4.556 0.012 0.000 0.237 267 H C -0.450 174.741 175.328 -0.228 0.000 0.959 267 H CA -0.290 55.503 56.048 -0.426 0.000 1.091 267 H CB 0.240 29.379 29.762 -1.039 0.000 1.447 267 H HN -0.054 nan 8.280 nan 0.000 0.477 268 F N 3.580 123.597 119.950 0.112 0.000 2.444 268 F HA 0.276 4.810 4.527 0.013 0.000 0.360 268 F C -1.876 174.007 175.800 0.138 0.000 1.106 268 F CA -2.444 55.690 58.000 0.223 0.000 1.170 268 F CB 0.467 39.641 39.000 0.290 0.000 1.113 268 F HN -0.010 nan 8.300 nan 0.000 0.521 269 P HA 0.113 nan 4.420 nan 0.000 0.272 269 P C 0.321 177.739 177.300 0.198 0.000 1.240 269 P CA -0.214 62.980 63.100 0.157 0.000 0.791 269 P CB 0.807 32.565 31.700 0.095 0.000 0.978 270 E N 0.757 121.039 120.200 0.138 0.000 2.058 270 E HA -0.219 4.139 4.350 0.013 0.000 0.194 270 E C 2.047 178.718 176.600 0.118 0.000 0.997 270 E CA 2.034 58.511 56.400 0.129 0.000 0.801 270 E CB -0.807 28.944 29.700 0.085 0.000 0.746 270 E HN 0.490 nan 8.360 nan 0.000 0.450 271 A N 0.856 123.734 122.820 0.097 0.000 1.883 271 A HA -0.206 4.121 4.320 0.013 0.000 0.217 271 A C 2.211 179.862 177.584 0.111 0.000 1.186 271 A CA 1.517 53.605 52.037 0.084 0.000 0.624 271 A CB -0.742 18.295 19.000 0.062 0.000 0.822 271 A HN 0.256 nan 8.150 nan 0.000 0.444 272 L N -0.231 121.081 121.223 0.148 0.000 2.046 272 L HA -0.126 4.222 4.340 0.013 0.000 0.208 272 L C 2.514 179.556 176.870 0.287 0.000 1.077 272 L CA 2.289 57.251 54.840 0.203 0.000 0.747 272 L CB -0.568 41.611 42.059 0.201 0.000 0.896 272 L HN 0.464 nan 8.230 nan 0.000 0.432 273 R N -0.291 120.374 120.500 0.276 0.000 2.091 273 R HA -0.238 4.110 4.340 0.013 0.000 0.238 273 R C 2.238 178.567 176.300 0.049 0.000 1.136 273 R CA 2.001 58.150 56.100 0.082 0.000 0.959 273 R CB -0.303 30.009 30.300 0.020 0.000 0.856 273 R HN 0.585 nan 8.270 nan 0.000 0.437 274 E N 0.089 120.334 120.200 0.075 0.000 2.051 274 E HA -0.199 4.159 4.350 0.013 0.000 0.192 274 E C 2.233 178.880 176.600 0.079 0.000 0.991 274 E CA 1.270 57.702 56.400 0.054 0.000 0.799 274 E CB 0.056 29.787 29.700 0.053 0.000 0.748 274 E HN 0.265 nan 8.360 nan 0.000 0.449 275 R N -0.729 119.837 120.500 0.110 0.000 2.081 275 R HA -0.138 4.209 4.340 0.013 0.000 0.235 275 R C 2.238 178.631 176.300 0.155 0.000 1.131 275 R CA 1.446 57.612 56.100 0.111 0.000 0.960 275 R CB -0.325 30.035 30.300 0.099 0.000 0.856 275 R HN 0.232 nan 8.270 nan 0.000 0.436 276 F N 1.765 121.742 119.950 0.045 0.000 2.075 276 F HA -0.228 4.306 4.527 0.012 0.000 0.297 276 F C 1.795 177.634 175.800 0.065 0.000 1.113 276 F CA 1.747 59.786 58.000 0.064 0.000 1.218 276 F CB -0.109 38.914 39.000 0.038 0.000 0.984 276 F HN -0.031 nan 8.300 nan 0.000 0.472 277 D N 0.081 120.591 120.400 0.184 0.000 2.178 277 D HA -0.167 4.481 4.640 0.013 0.000 0.201 277 D C 2.129 178.458 176.300 0.049 0.000 0.980 277 D CA 1.158 55.182 54.000 0.040 0.000 0.842 277 D CB -0.315 40.440 40.800 -0.075 0.000 0.948 277 D HN 0.284 nan 8.370 nan 0.000 0.472 278 E N 0.020 120.251 120.200 0.052 0.000 2.072 278 E HA -0.161 4.197 4.350 0.013 0.000 0.191 278 E C 1.937 178.550 176.600 0.021 0.000 0.985 278 E CA 0.890 57.311 56.400 0.035 0.000 0.801 278 E CB -0.403 29.320 29.700 0.037 0.000 0.750 278 E HN 0.449 nan 8.360 nan 0.000 0.452 279 H N -1.036 117.980 119.070 -0.090 0.000 2.387 279 H HA -0.182 4.381 4.556 0.012 0.000 0.299 279 H C 1.927 177.117 175.328 -0.229 0.000 1.090 279 H CA 1.719 57.657 56.048 -0.183 0.000 1.332 279 H CB -0.282 29.332 29.762 -0.247 0.000 1.386 279 H HN 0.285 nan 8.280 nan 0.000 0.516 280 Y N 1.844 121.974 120.300 -0.284 0.000 2.128 280 Y HA -0.201 4.356 4.550 0.013 0.000 0.284 280 Y C 2.802 178.596 175.900 -0.176 0.000 1.154 280 Y CA 2.021 59.981 58.100 -0.232 0.000 1.149 280 Y CB -0.239 38.143 38.460 -0.129 0.000 0.976 280 Y HN -0.002 nan 8.280 nan 0.000 0.505 281 K N 0.007 120.469 120.400 0.104 0.000 2.044 281 K HA -0.242 4.086 4.320 0.013 0.000 0.210 281 K C 1.959 178.503 176.600 -0.092 0.000 1.049 281 K CA 1.934 58.249 56.287 0.047 0.000 0.927 281 K CB -0.288 32.237 32.500 0.041 0.000 0.713 281 K HN 0.388 nan 8.250 nan 0.000 0.443 282 Q N 0.378 120.078 119.800 -0.167 0.000 2.124 282 Q HA -0.128 4.220 4.340 0.013 0.000 0.202 282 Q C 2.094 177.933 176.000 -0.268 0.000 0.977 282 Q CA 1.241 56.924 55.803 -0.200 0.000 0.850 282 Q CB -0.085 28.520 28.738 -0.222 0.000 0.901 282 Q HN 0.366 nan 8.270 nan 0.000 0.429 283 Q N -0.987 118.558 119.800 -0.424 0.000 2.096 283 Q HA 0.052 4.400 4.340 0.013 0.000 0.197 283 Q C 1.348 177.193 176.000 -0.258 0.000 0.964 283 Q CA 0.770 56.313 55.803 -0.433 0.000 0.838 283 Q CB 0.179 28.461 28.738 -0.760 0.000 0.906 283 Q HN 0.362 nan 8.270 nan 0.000 0.444 284 M N 0.312 119.746 119.600 -0.276 0.000 2.475 284 M HA 0.130 4.618 4.480 0.013 0.000 0.261 284 M C 1.217 177.478 176.300 -0.065 0.000 1.177 284 M CA 0.076 55.275 55.300 -0.169 0.000 0.979 284 M CB -0.035 32.390 32.600 -0.292 0.000 1.482 284 M HN 0.042 nan 8.290 nan 0.000 0.484 285 K N 1.325 121.685 120.400 -0.067 0.000 2.000 285 K HA -0.175 4.152 4.320 0.013 0.000 0.218 285 K C 0.621 177.219 176.600 -0.003 0.000 1.053 285 K CA 1.566 57.837 56.287 -0.027 0.000 0.946 285 K CB 0.038 32.514 32.500 -0.041 0.000 0.723 285 K HN 0.353 nan 8.250 nan 0.000 0.446 286 D N -0.310 120.086 120.400 -0.006 0.000 2.352 286 D HA 0.014 4.661 4.640 0.013 0.000 0.236 286 D C -0.338 175.985 176.300 0.037 0.000 1.148 286 D CA 0.180 54.189 54.000 0.014 0.000 0.844 286 D CB -0.350 40.455 40.800 0.008 0.000 0.933 286 D HN 0.086 nan 8.370 nan 0.000 0.507 287 C N 1.481 120.797 119.300 0.028 0.000 2.319 287 C HA 0.279 4.747 4.460 0.013 0.000 0.335 287 C C 2.022 177.009 174.990 -0.006 0.000 1.274 287 C CA -0.354 58.682 59.018 0.029 0.000 1.806 287 C CB 0.295 28.025 27.740 -0.016 0.000 2.329 287 C HN 0.408 nan 8.230 nan 0.000 0.524 288 T N 2.040 116.624 114.554 0.050 0.000 3.100 288 T HA 0.062 4.420 4.350 0.013 0.000 0.253 288 T C 0.529 175.067 174.700 -0.271 0.000 1.118 288 T CA -0.007 62.116 62.100 0.039 0.000 1.058 288 T CB -0.579 68.452 68.868 0.271 0.000 0.953 288 T HN 0.546 nan 8.240 nan 0.000 0.515 289 V N 2.131 121.487 119.914 -0.929 0.000 2.790 289 V HA 0.006 4.134 4.120 0.013 0.000 0.304 289 V C 0.681 176.489 176.094 -0.477 0.000 1.142 289 V CA 0.229 61.730 62.300 -1.331 0.000 1.282 289 V CB -0.033 31.130 31.823 -1.100 0.000 0.877 289 V HN 0.450 nan 8.190 nan 0.000 0.504 290 K N 4.670 124.830 120.400 -0.400 0.000 2.354 290 K HA 0.381 4.708 4.320 0.013 0.000 0.257 290 K C -0.910 175.354 176.600 -0.560 0.000 1.062 290 K CA -0.438 55.689 56.287 -0.267 0.000 0.971 290 K CB 0.284 32.679 32.500 -0.175 0.000 1.305 290 K HN 0.485 nan 8.250 nan 0.000 0.449 291 F N 1.949 121.755 119.950 -0.240 0.000 2.382 291 F HA 0.294 4.828 4.527 0.012 0.000 0.331 291 F C 1.236 176.885 175.800 -0.251 0.000 1.121 291 F CA -0.373 57.459 58.000 -0.280 0.000 1.183 291 F CB 0.691 39.736 39.000 0.076 0.000 1.207 291 F HN 0.332 nan 8.300 nan 0.000 0.555 292 R N 3.281 123.762 120.500 -0.030 0.000 2.438 292 R HA 0.257 4.604 4.340 0.013 0.000 0.287 292 R C 0.288 176.620 176.300 0.054 0.000 1.077 292 R CA -0.531 55.559 56.100 -0.016 0.000 1.034 292 R CB 0.650 30.949 30.300 -0.002 0.000 0.993 292 R HN 0.823 nan 8.270 nan 0.000 0.459 293 M N 0.000 119.618 119.600 0.030 0.000 2.572 293 M HA 0.000 4.488 4.480 0.013 0.000 0.227 293 M CA 0.000 55.321 55.300 0.035 0.000 0.988 293 M CB 0.000 32.614 32.600 0.023 0.000 1.302 293 M HN 0.000 nan 8.290 nan 0.000 0.411