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 1r89_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVEEILEKA LELVIPDEEE VRKGREAEEE LRRRLDELGV EYVFVGSYAR DATA SEQUENCE NTWLKGSLEI DVFLLFPEEF SKEELRERGL EIGKAVLDSY EIRYAEHPYV DATA SEQUENCE HGVVKGVEVD VVPCYKLKEP KNIKSAVDRT PFHHKWLEGR IKGKENEVRL DATA SEQUENCE LKGFLKANGI YGAEYKVRGF SGYLCELLIV FYGSFLETVK NARRWTRRTV DATA SEQUENCE IDVAKGEVRK GEEFFVVDPV DEKRNVAANL SLDNLARFVH LCREFMEAPS DATA SEQUENCE LGFFKPKHPL EIEPERLRKI VEERGTAVFA VKFRKPDIVD DNLYPQLERA DATA SEQUENCE SRKIFEFLER ENFMPLRSAF KASEEFCYLL FECQIKEISR VFRRMGPQFE DATA SEQUENCE DERNVKKFLS RNRAFRPFIE NGRWWAFEMR KFTTPEEGVR SYASTHWHTL DATA SEQUENCE GKNVGESIRE YFEIISGEKL FKEPVTAELC EMMGVKD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 K N 0.242 120.625 120.400 -0.029 0.000 5.986 2 K HA -0.082 4.228 4.320 -0.016 0.000 0.697 2 K C 0.142 176.726 176.600 -0.027 0.000 2.469 2 K CA 0.517 56.785 56.287 -0.031 0.000 1.880 2 K CB -0.615 31.873 32.500 -0.020 0.000 2.721 2 K HN 0.019 nan 8.250 nan 0.000 0.159 3 V N 2.859 122.749 119.914 -0.040 0.000 2.295 3 V HA -0.206 3.904 4.120 -0.016 0.000 0.246 3 V C 1.994 178.120 176.094 0.053 0.000 1.049 3 V CA 2.156 64.449 62.300 -0.011 0.000 1.024 3 V CB -0.485 31.322 31.823 -0.027 0.000 0.648 3 V HN 0.789 nan 8.190 nan 0.000 0.447 4 E N 0.170 120.387 120.200 0.027 0.000 2.153 4 E HA -0.228 4.112 4.350 -0.016 0.000 0.194 4 E C 2.199 178.806 176.600 0.011 0.000 0.988 4 E CA 1.464 57.880 56.400 0.027 0.000 0.811 4 E CB -0.203 29.504 29.700 0.011 0.000 0.746 4 E HN 0.777 nan 8.360 nan 0.000 0.466 5 E N -0.204 119.999 120.200 0.005 0.000 2.107 5 E HA -0.126 4.214 4.350 -0.016 0.000 0.191 5 E C 1.889 178.487 176.600 -0.004 0.000 0.982 5 E CA 0.914 57.311 56.400 -0.005 0.000 0.809 5 E CB -0.122 29.575 29.700 -0.005 0.000 0.756 5 E HN 0.279 nan 8.360 nan 0.000 0.459 6 I N 0.816 121.400 120.570 0.025 0.000 2.315 6 I HA -0.251 3.909 4.170 -0.016 0.000 0.248 6 I C 2.217 178.316 176.117 -0.030 0.000 1.117 6 I CA 0.807 62.136 61.300 0.048 0.000 1.404 6 I CB -0.089 37.998 38.000 0.144 0.000 1.071 6 I HN 0.235 nan 8.210 nan 0.000 0.419 7 L N -0.158 121.056 121.223 -0.015 0.000 2.109 7 L HA -0.148 4.183 4.340 -0.016 0.000 0.207 7 L C 2.611 179.376 176.870 -0.176 0.000 1.086 7 L CA 0.982 55.744 54.840 -0.131 0.000 0.760 7 L CB -0.603 41.456 42.059 0.001 0.000 0.910 7 L HN 0.244 nan 8.230 nan 0.000 0.437 8 E N 0.838 120.979 120.200 -0.098 0.000 2.038 8 E HA -0.237 4.103 4.350 -0.016 0.000 0.195 8 E C 2.157 178.685 176.600 -0.119 0.000 1.000 8 E CA 1.371 57.715 56.400 -0.094 0.000 0.803 8 E CB -0.007 29.660 29.700 -0.055 0.000 0.750 8 E HN 0.411 nan 8.360 nan 0.000 0.448 9 K N 0.007 120.341 120.400 -0.109 0.000 2.147 9 K HA -0.081 4.230 4.320 -0.016 0.000 0.205 9 K C 2.015 178.508 176.600 -0.179 0.000 1.049 9 K CA 0.955 57.178 56.287 -0.107 0.000 0.936 9 K CB -0.066 32.398 32.500 -0.059 0.000 0.722 9 K HN 0.033 nan 8.250 nan 0.000 0.446 10 A N 1.171 123.796 122.820 -0.324 0.000 2.066 10 A HA -0.063 4.247 4.320 -0.016 0.000 0.218 10 A C 1.978 179.318 177.584 -0.406 0.000 1.157 10 A CA 0.819 52.521 52.037 -0.558 0.000 0.670 10 A CB -0.444 17.739 19.000 -1.360 0.000 0.804 10 A HN 0.159 nan 8.150 nan 0.000 0.453 11 L N 0.130 121.173 121.223 -0.301 0.000 2.127 11 L HA -0.252 4.078 4.340 -0.016 0.000 0.211 11 L C 2.672 179.445 176.870 -0.161 0.000 1.089 11 L CA 1.880 56.590 54.840 -0.217 0.000 0.757 11 L CB -0.579 41.381 42.059 -0.165 0.000 0.899 11 L HN 0.731 nan 8.230 nan 0.000 0.434 12 E N 0.365 120.485 120.200 -0.134 0.000 2.285 12 E HA -0.147 4.193 4.350 -0.016 0.000 0.194 12 E C 2.072 178.627 176.600 -0.075 0.000 0.997 12 E CA 0.638 56.983 56.400 -0.091 0.000 0.845 12 E CB -0.190 29.470 29.700 -0.066 0.000 0.782 12 E HN 0.531 nan 8.360 nan 0.000 0.491 13 L N 0.703 121.875 121.223 -0.085 0.000 2.395 13 L HA 0.005 4.336 4.340 -0.016 0.000 0.218 13 L C 1.938 178.782 176.870 -0.045 0.000 1.130 13 L CA 0.221 55.036 54.840 -0.042 0.000 0.826 13 L CB 0.239 42.291 42.059 -0.011 0.000 0.941 13 L HN 0.072 nan 8.230 nan 0.000 0.451 14 V N -0.973 118.887 119.914 -0.091 0.000 3.359 14 V HA 0.169 4.279 4.120 -0.016 0.000 0.245 14 V C 0.895 176.903 176.094 -0.143 0.000 1.247 14 V CA -0.025 62.213 62.300 -0.103 0.000 1.145 14 V CB 0.992 32.735 31.823 -0.133 0.000 0.906 14 V HN 0.073 nan 8.190 nan 0.000 0.464 15 I N 3.749 124.228 120.570 -0.152 0.000 2.371 15 I HA 0.236 4.397 4.170 -0.016 0.000 0.290 15 I C -2.039 173.980 176.117 -0.164 0.000 1.028 15 I CA -1.795 59.388 61.300 -0.194 0.000 1.345 15 I CB 1.283 39.184 38.000 -0.164 0.000 1.407 15 I HN 0.133 nan 8.210 nan 0.000 0.501 16 P HA 0.021 nan 4.420 nan 0.000 0.268 16 P C -1.002 176.285 177.300 -0.022 0.000 1.205 16 P CA -0.293 62.755 63.100 -0.088 0.000 0.771 16 P CB 0.427 32.074 31.700 -0.089 0.000 0.858 17 D N 1.670 122.090 120.400 0.032 0.000 2.380 17 D HA -0.032 4.598 4.640 -0.016 0.000 0.254 17 D C 0.999 177.335 176.300 0.060 0.000 1.288 17 D CA 0.008 54.027 54.000 0.032 0.000 1.008 17 D CB 0.181 41.002 40.800 0.035 0.000 1.099 17 D HN 0.363 nan 8.370 nan 0.000 0.537 18 E N -1.029 119.201 120.200 0.050 0.000 2.046 18 E HA -0.146 4.194 4.350 -0.016 0.000 0.190 18 E C 1.592 178.240 176.600 0.080 0.000 0.982 18 E CA 0.961 57.395 56.400 0.057 0.000 0.800 18 E CB -0.056 29.667 29.700 0.038 0.000 0.756 18 E HN 0.516 nan 8.360 nan 0.000 0.449 19 E N 0.814 121.058 120.200 0.074 0.000 2.418 19 E HA -0.127 4.213 4.350 -0.016 0.000 0.197 19 E C 1.585 178.247 176.600 0.103 0.000 1.026 19 E CA 0.549 56.995 56.400 0.077 0.000 0.862 19 E CB 0.152 29.887 29.700 0.058 0.000 0.799 19 E HN 0.221 nan 8.360 nan 0.000 0.518 20 E N -0.965 119.318 120.200 0.139 0.000 2.086 20 E HA -0.087 4.253 4.350 -0.016 0.000 0.190 20 E C 1.800 178.569 176.600 0.283 0.000 0.975 20 E CA 0.802 57.323 56.400 0.201 0.000 0.813 20 E CB 0.263 30.112 29.700 0.248 0.000 0.768 20 E HN 0.128 nan 8.360 nan 0.000 0.457 21 V N 1.645 121.740 119.914 0.303 0.000 2.343 21 V HA -0.248 3.862 4.120 -0.016 0.000 0.247 21 V C 2.350 178.601 176.094 0.260 0.000 1.051 21 V CA 1.754 64.277 62.300 0.372 0.000 1.036 21 V CB -0.448 31.524 31.823 0.248 0.000 0.654 21 V HN 0.241 nan 8.190 nan 0.000 0.451 22 R N 0.072 120.674 120.500 0.169 0.000 2.119 22 R HA -0.095 4.236 4.340 -0.016 0.000 0.222 22 R C 2.345 178.706 176.300 0.100 0.000 1.088 22 R CA 1.098 57.271 56.100 0.122 0.000 0.984 22 R CB -0.313 30.039 30.300 0.086 0.000 0.884 22 R HN 0.500 nan 8.270 nan 0.000 0.447 23 K N 0.858 121.315 120.400 0.095 0.000 2.097 23 K HA -0.113 4.197 4.320 -0.016 0.000 0.206 23 K C 2.049 178.665 176.600 0.027 0.000 1.049 23 K CA 1.681 58.001 56.287 0.054 0.000 0.933 23 K CB -0.295 32.236 32.500 0.052 0.000 0.717 23 K HN 0.188 nan 8.250 nan 0.000 0.442 24 G N 0.985 109.819 108.800 0.057 0.000 2.402 24 G HA2 -0.266 3.684 3.960 -0.016 0.000 0.216 24 G HA3 -0.266 3.684 3.960 -0.016 0.000 0.216 24 G C 1.558 176.492 174.900 0.056 0.000 1.162 24 G CA 0.692 45.782 45.100 -0.017 0.000 0.777 24 G HN 0.331 nan 8.290 nan 0.000 0.539 25 R N 0.508 121.110 120.500 0.170 0.000 2.091 25 R HA -0.083 4.247 4.340 -0.016 0.000 0.238 25 R C 2.414 178.762 176.300 0.080 0.000 1.136 25 R CA 1.703 57.901 56.100 0.162 0.000 0.959 25 R CB -0.243 30.140 30.300 0.138 0.000 0.856 25 R HN 0.408 nan 8.270 nan 0.000 0.437 26 E N -0.233 119.997 120.200 0.049 0.000 2.106 26 E HA -0.149 4.191 4.350 -0.016 0.000 0.192 26 E C 1.938 178.539 176.600 0.002 0.000 0.984 26 E CA 1.049 57.463 56.400 0.024 0.000 0.806 26 E CB -0.062 29.649 29.700 0.019 0.000 0.750 26 E HN 0.467 nan 8.360 nan 0.000 0.458 27 A N 1.732 124.536 122.820 -0.026 0.000 1.898 27 A HA -0.229 4.081 4.320 -0.016 0.000 0.216 27 A C 2.094 179.659 177.584 -0.032 0.000 1.181 27 A CA 1.593 53.595 52.037 -0.059 0.000 0.620 27 A CB -0.434 18.492 19.000 -0.123 0.000 0.819 27 A HN 0.280 nan 8.150 nan 0.000 0.442 28 E N -0.207 119.985 120.200 -0.013 0.000 2.051 28 E HA -0.272 4.068 4.350 -0.016 0.000 0.192 28 E C 1.963 178.600 176.600 0.062 0.000 0.991 28 E CA 1.534 57.994 56.400 0.101 0.000 0.799 28 E CB -0.188 29.594 29.700 0.138 0.000 0.748 28 E HN 0.672 nan 8.360 nan 0.000 0.449 29 E N 0.327 120.544 120.200 0.029 0.000 2.077 29 E HA -0.250 4.090 4.350 -0.016 0.000 0.193 29 E C 1.941 178.549 176.600 0.014 0.000 0.989 29 E CA 1.646 58.054 56.400 0.014 0.000 0.800 29 E CB -0.042 29.669 29.700 0.018 0.000 0.746 29 E HN 0.198 nan 8.360 nan 0.000 0.452 30 E N -0.048 120.159 120.200 0.011 0.000 2.072 30 E HA -0.149 4.191 4.350 -0.016 0.000 0.190 30 E C 1.892 178.489 176.600 -0.006 0.000 0.982 30 E CA 0.848 57.247 56.400 -0.001 0.000 0.803 30 E CB -0.418 29.275 29.700 -0.011 0.000 0.755 30 E HN 0.307 nan 8.360 nan 0.000 0.453 31 L N 0.923 122.149 121.223 0.005 0.000 2.042 31 L HA -0.111 4.220 4.340 -0.016 0.000 0.210 31 L C 2.204 179.063 176.870 -0.018 0.000 1.076 31 L CA 1.852 56.688 54.840 -0.007 0.000 0.749 31 L CB -0.452 41.628 42.059 0.034 0.000 0.893 31 L HN 0.053 nan 8.230 nan 0.000 0.432 32 R N -1.018 119.509 120.500 0.044 0.000 2.081 32 R HA -0.174 4.156 4.340 -0.016 0.000 0.235 32 R C 2.408 178.717 176.300 0.015 0.000 1.131 32 R CA 1.563 57.677 56.100 0.023 0.000 0.960 32 R CB -0.279 30.043 30.300 0.037 0.000 0.856 32 R HN 0.282 nan 8.270 nan 0.000 0.436 33 R N 0.417 120.922 120.500 0.010 0.000 2.080 33 R HA -0.122 4.209 4.340 -0.016 0.000 0.236 33 R C 2.306 178.605 176.300 -0.002 0.000 1.137 33 R CA 1.821 57.927 56.100 0.010 0.000 0.943 33 R CB -0.079 30.224 30.300 0.005 0.000 0.846 33 R HN 0.143 nan 8.270 nan 0.000 0.431 34 R N -0.287 120.196 120.500 -0.028 0.000 2.090 34 R HA -0.029 4.301 4.340 -0.016 0.000 0.228 34 R C 2.273 178.541 176.300 -0.055 0.000 1.110 34 R CA 1.082 57.159 56.100 -0.039 0.000 0.973 34 R CB -0.243 30.026 30.300 -0.053 0.000 0.869 34 R HN 0.210 nan 8.270 nan 0.000 0.440 35 L N 0.507 121.663 121.223 -0.111 0.000 2.072 35 L HA -0.153 4.177 4.340 -0.016 0.000 0.205 35 L C 1.549 178.431 176.870 0.020 0.000 1.079 35 L CA 1.092 55.842 54.840 -0.149 0.000 0.752 35 L CB -0.288 41.440 42.059 -0.551 0.000 0.906 35 L HN 0.094 nan 8.230 nan 0.000 0.436 36 D N -0.070 120.375 120.400 0.074 0.000 2.144 36 D HA -0.210 4.420 4.640 -0.016 0.000 0.200 36 D C 2.009 178.353 176.300 0.073 0.000 0.978 36 D CA 1.304 55.383 54.000 0.132 0.000 0.833 36 D CB -0.039 40.834 40.800 0.121 0.000 0.961 36 D HN 0.519 nan 8.370 nan 0.000 0.470 37 E N 0.565 120.789 120.200 0.041 0.000 2.274 37 E HA -0.106 4.234 4.350 -0.016 0.000 0.194 37 E C 1.703 178.321 176.600 0.030 0.000 0.996 37 E CA 0.542 56.960 56.400 0.030 0.000 0.840 37 E CB -0.284 29.426 29.700 0.017 0.000 0.772 37 E HN 0.267 nan 8.360 nan 0.000 0.491 38 L N 0.187 121.428 121.223 0.030 0.000 2.509 38 L HA 0.239 4.570 4.340 -0.016 0.000 0.222 38 L C 1.488 178.390 176.870 0.053 0.000 1.123 38 L CA 0.409 55.270 54.840 0.035 0.000 0.856 38 L CB -0.009 42.063 42.059 0.022 0.000 0.985 38 L HN 0.443 nan 8.230 nan 0.000 0.456 39 G N 0.501 109.341 108.800 0.067 0.000 2.160 39 G HA2 -0.243 3.707 3.960 -0.016 0.000 0.251 39 G HA3 -0.243 3.707 3.960 -0.016 0.000 0.251 39 G C 0.183 175.131 174.900 0.080 0.000 1.008 39 G CA 0.111 45.254 45.100 0.071 0.000 0.724 39 G HN 0.115 nan 8.290 nan 0.000 0.514 40 V N 0.255 120.230 119.914 0.102 0.000 2.649 40 V HA 0.400 4.510 4.120 -0.016 0.000 0.292 40 V C 0.841 177.019 176.094 0.139 0.000 1.055 40 V CA -0.170 62.182 62.300 0.087 0.000 1.023 40 V CB 1.784 33.644 31.823 0.062 0.000 0.992 40 V HN 0.468 nan 8.190 nan 0.000 0.480 41 E N 3.989 124.190 120.200 0.002 0.000 2.194 41 E HA 0.467 4.808 4.350 -0.016 0.000 0.284 41 E C -1.301 175.292 176.600 -0.013 0.000 1.035 41 E CA -0.362 56.005 56.400 -0.055 0.000 0.836 41 E CB 0.675 30.317 29.700 -0.097 0.000 1.070 41 E HN 0.649 nan 8.360 nan 0.000 0.401 42 Y N 0.958 121.235 120.300 -0.039 0.000 2.625 42 Y HA 0.690 5.230 4.550 -0.017 0.000 0.338 42 Y C -1.776 174.175 175.900 0.085 0.000 1.123 42 Y CA -1.322 56.782 58.100 0.006 0.000 1.046 42 Y CB 1.234 39.714 38.460 0.034 0.000 1.299 42 Y HN 0.197 nan 8.280 nan 0.000 0.464 43 V N 2.665 122.741 119.914 0.271 0.000 2.668 43 V HA 0.538 4.648 4.120 -0.016 0.000 0.304 43 V C -1.751 174.567 176.094 0.374 0.000 1.071 43 V CA -0.896 61.548 62.300 0.241 0.000 0.894 43 V CB 1.366 33.244 31.823 0.092 0.000 1.008 43 V HN 0.674 nan 8.190 nan 0.000 0.425 44 F N 6.497 126.512 119.950 0.109 0.000 2.467 44 F HA 0.587 5.104 4.527 -0.017 0.000 0.362 44 F C 0.655 176.336 175.800 -0.200 0.000 1.090 44 F CA 0.190 58.220 58.000 0.051 0.000 1.202 44 F CB 1.405 40.477 39.000 0.121 0.000 1.113 44 F HN 0.539 nan 8.300 nan 0.000 0.541 45 V N 0.348 120.202 119.914 -0.100 0.000 3.139 45 V HA 1.052 5.162 4.120 -0.016 0.000 0.310 45 V C 0.329 176.360 176.094 -0.105 0.000 1.260 45 V CA -0.552 61.519 62.300 -0.382 0.000 1.064 45 V CB 0.893 32.518 31.823 -0.331 0.000 1.160 45 V HN 1.271 nan 8.190 nan 0.000 0.470 46 G N 0.719 109.513 108.800 -0.010 0.000 2.741 46 G HA2 -0.122 3.828 3.960 -0.016 0.000 0.222 46 G HA3 -0.122 3.828 3.960 -0.016 0.000 0.222 46 G C 0.770 175.802 174.900 0.221 0.000 1.364 46 G CA 0.787 45.966 45.100 0.133 0.000 0.866 46 G HN 2.396 nan 8.290 nan 0.000 0.555 47 S N -1.533 114.330 115.700 0.272 0.000 2.428 47 S HA -0.089 4.371 4.470 -0.016 0.000 0.230 47 S C 1.952 176.806 174.600 0.422 0.000 1.014 47 S CA 1.985 60.394 58.200 0.348 0.000 0.957 47 S CB -0.295 63.140 63.200 0.392 0.000 0.784 47 S HN 1.273 nan 8.310 nan 0.000 0.499 48 Y N 2.776 123.203 120.300 0.211 0.000 2.114 48 Y HA 0.013 4.553 4.550 -0.016 0.000 0.284 48 Y C 2.673 178.719 175.900 0.244 0.000 1.143 48 Y CA 1.176 59.342 58.100 0.110 0.000 1.135 48 Y CB -1.018 37.362 38.460 -0.133 0.000 0.980 48 Y HN 0.319 nan 8.280 nan 0.000 0.499 49 A N 0.333 123.286 122.820 0.222 0.000 1.978 49 A HA -0.169 4.141 4.320 -0.016 0.000 0.220 49 A C 2.159 179.838 177.584 0.159 0.000 1.170 49 A CA 1.797 53.934 52.037 0.167 0.000 0.636 49 A CB -0.485 18.580 19.000 0.110 0.000 0.810 49 A HN 0.553 nan 8.150 nan 0.000 0.448 50 R N -1.530 119.098 120.500 0.214 0.000 2.362 50 R HA 0.096 4.426 4.340 -0.016 0.000 0.227 50 R C 0.091 176.481 176.300 0.150 0.000 0.905 50 R CA 0.212 56.438 56.100 0.211 0.000 1.067 50 R CB 0.095 30.553 30.300 0.263 0.000 1.078 50 R HN 0.494 nan 8.270 nan 0.000 0.516 51 N N 1.351 120.154 118.700 0.172 0.000 2.754 51 N HA -0.134 4.597 4.740 -0.016 0.000 0.248 51 N C -0.031 175.492 175.510 0.021 0.000 1.093 51 N CA 1.451 54.576 53.050 0.125 0.000 0.699 51 N CB -0.829 37.667 38.487 0.015 0.000 1.016 51 N HN 0.443 nan 8.380 nan 0.000 0.552 52 T N -3.885 110.761 114.554 0.154 0.000 3.084 52 T HA 0.230 4.570 4.350 -0.016 0.000 0.270 52 T C 0.490 175.264 174.700 0.123 0.000 1.008 52 T CA -0.411 61.742 62.100 0.089 0.000 0.900 52 T CB -0.542 68.420 68.868 0.156 0.000 1.084 52 T HN 0.377 nan 8.240 nan 0.000 0.538 53 W N 1.977 123.320 121.300 0.073 0.000 2.238 53 W HA 0.664 5.316 4.660 -0.015 0.000 0.321 53 W C -0.342 176.202 176.519 0.041 0.000 1.293 53 W CA -1.919 55.479 57.345 0.087 0.000 1.204 53 W CB 0.312 29.856 29.460 0.141 0.000 1.167 53 W HN -0.005 nan 8.180 nan 0.000 0.553 54 L N 4.775 126.041 121.223 0.073 0.000 2.461 54 L HA 0.147 4.477 4.340 -0.016 0.000 0.272 54 L C 0.897 177.773 176.870 0.010 0.000 1.197 54 L CA -0.402 54.402 54.840 -0.060 0.000 0.836 54 L CB 0.296 42.300 42.059 -0.091 0.000 1.105 54 L HN 0.655 nan 8.230 nan 0.000 0.477 55 K N 3.455 123.815 120.400 -0.067 0.000 2.504 55 K HA 0.214 4.524 4.320 -0.016 0.000 0.278 55 K C 0.918 177.586 176.600 0.113 0.000 1.025 55 K CA 1.068 57.367 56.287 0.020 0.000 1.093 55 K CB -0.280 32.209 32.500 -0.019 0.000 0.873 55 K HN 0.941 nan 8.250 nan 0.000 0.483 56 G N 2.429 111.343 108.800 0.189 0.000 2.175 56 G HA2 -0.225 3.726 3.960 -0.016 0.000 0.244 56 G HA3 -0.225 3.726 3.960 -0.016 0.000 0.244 56 G C 0.156 175.174 174.900 0.197 0.000 0.982 56 G CA 0.252 45.453 45.100 0.167 0.000 0.641 56 G HN 0.562 nan 8.290 nan 0.000 0.527 57 S N 0.157 116.032 115.700 0.291 0.000 2.499 57 S HA 0.451 4.912 4.470 -0.016 0.000 0.238 57 S C -0.006 174.741 174.600 0.245 0.000 1.205 57 S CA -0.399 57.962 58.200 0.268 0.000 1.203 57 S CB 0.659 64.023 63.200 0.273 0.000 0.954 57 S HN 0.684 nan 8.310 nan 0.000 0.484 58 L N 3.198 124.493 121.223 0.120 0.000 2.433 58 L HA 0.479 4.810 4.340 -0.016 0.000 0.275 58 L C 0.024 176.799 176.870 -0.159 0.000 1.128 58 L CA 0.840 55.555 54.840 -0.208 0.000 0.875 58 L CB 0.078 42.052 42.059 -0.142 0.000 1.171 58 L HN 0.377 nan 8.230 nan 0.000 0.463 59 E N 4.536 124.606 120.200 -0.217 0.000 2.363 59 E HA 0.457 4.797 4.350 -0.016 0.000 0.281 59 E C -1.618 174.860 176.600 -0.203 0.000 0.953 59 E CA -0.636 55.673 56.400 -0.152 0.000 0.778 59 E CB 1.366 31.056 29.700 -0.017 0.000 1.220 59 E HN 0.633 nan 8.360 nan 0.000 0.431 60 I N 3.092 123.502 120.570 -0.268 0.000 2.377 60 I HA 0.326 4.486 4.170 -0.016 0.000 0.293 60 I C -0.759 175.216 176.117 -0.237 0.000 0.987 60 I CA -0.732 60.378 61.300 -0.317 0.000 1.185 60 I CB 1.474 39.171 38.000 -0.505 0.000 1.341 60 I HN 0.368 nan 8.210 nan 0.000 0.455 61 D N 6.655 126.956 120.400 -0.164 0.000 2.344 61 D HA 0.389 5.019 4.640 -0.016 0.000 0.239 61 D C -0.754 175.435 176.300 -0.186 0.000 1.064 61 D CA -0.179 53.764 54.000 -0.094 0.000 0.829 61 D CB 2.672 43.509 40.800 0.061 0.000 1.129 61 D HN 0.048 nan 8.370 nan 0.000 0.506 62 V N 2.742 122.524 119.914 -0.221 0.000 2.495 62 V HA 0.387 4.497 4.120 -0.016 0.000 0.298 62 V C -0.571 175.552 176.094 0.047 0.000 1.031 62 V CA -0.802 61.377 62.300 -0.203 0.000 0.871 62 V CB 1.433 32.975 31.823 -0.468 0.000 0.988 62 V HN 0.325 nan 8.190 nan 0.000 0.432 63 F N 4.410 124.312 119.950 -0.081 0.000 2.411 63 F HA 0.575 5.092 4.527 -0.016 0.000 0.352 63 F C 0.191 175.984 175.800 -0.012 0.000 1.123 63 F CA -0.857 57.117 58.000 -0.042 0.000 1.044 63 F CB 1.500 40.475 39.000 -0.042 0.000 1.135 63 F HN 0.242 nan 8.300 nan 0.000 0.461 64 L N 5.360 126.587 121.223 0.006 0.000 2.319 64 L HA 0.323 4.653 4.340 -0.016 0.000 0.280 64 L C -0.523 176.256 176.870 -0.151 0.000 1.099 64 L CA -0.315 54.464 54.840 -0.102 0.000 0.828 64 L CB 0.464 42.427 42.059 -0.159 0.000 1.150 64 L HN 0.423 nan 8.230 nan 0.000 0.442 65 L N 4.465 125.550 121.223 -0.231 0.000 2.276 65 L HA 0.470 4.800 4.340 -0.016 0.000 0.286 65 L C -0.539 176.209 176.870 -0.204 0.000 1.024 65 L CA -0.130 54.647 54.840 -0.105 0.000 0.826 65 L CB 0.672 42.713 42.059 -0.030 0.000 1.211 65 L HN 0.403 nan 8.230 nan 0.000 0.422 66 F N 3.124 123.159 119.950 0.141 0.000 2.470 66 F HA 0.521 5.038 4.527 -0.016 0.000 0.329 66 F C -1.771 174.188 175.800 0.265 0.000 1.072 66 F CA -2.306 55.826 58.000 0.220 0.000 0.989 66 F CB 1.158 40.287 39.000 0.215 0.000 1.193 66 F HN 0.275 nan 8.300 nan 0.000 0.481 67 P HA -0.080 nan 4.420 nan 0.000 0.266 67 P C 0.420 177.932 177.300 0.352 0.000 1.186 67 P CA 0.386 63.624 63.100 0.230 0.000 0.767 67 P CB 0.547 32.217 31.700 -0.051 0.000 0.820 68 E N 0.998 121.334 120.200 0.225 0.000 2.274 68 E HA -0.190 4.151 4.350 -0.016 0.000 0.194 68 E C 0.490 177.167 176.600 0.128 0.000 0.996 68 E CA 0.779 57.280 56.400 0.169 0.000 0.840 68 E CB 0.178 29.895 29.700 0.028 0.000 0.772 68 E HN 0.384 nan 8.360 nan 0.000 0.491 69 E N -0.258 119.994 120.200 0.087 0.000 2.411 69 E HA 0.167 4.507 4.350 -0.016 0.000 0.228 69 E C -1.161 175.481 176.600 0.071 0.000 1.169 69 E CA -0.252 56.182 56.400 0.058 0.000 1.421 69 E CB -0.135 29.558 29.700 -0.012 0.000 1.333 69 E HN 0.081 nan 8.360 nan 0.000 0.434 70 F N -0.138 119.941 119.950 0.215 0.000 2.397 70 F HA 0.312 4.829 4.527 -0.016 0.000 0.331 70 F C 1.073 176.984 175.800 0.185 0.000 1.090 70 F CA -0.983 57.102 58.000 0.143 0.000 1.065 70 F CB 1.439 40.475 39.000 0.060 0.000 1.184 70 F HN -0.049 nan 8.300 nan 0.000 0.499 71 S N 1.896 117.799 115.700 0.339 0.000 2.608 71 S HA 0.056 4.516 4.470 -0.016 0.000 0.261 71 S C 1.141 175.827 174.600 0.143 0.000 1.314 71 S CA -0.452 57.873 58.200 0.207 0.000 0.992 71 S CB 1.297 64.568 63.200 0.118 0.000 0.935 71 S HN 0.728 nan 8.310 nan 0.000 0.564 72 K N 0.945 121.429 120.400 0.140 0.000 2.148 72 K HA 0.000 4.310 4.320 -0.016 0.000 0.204 72 K C 1.953 178.546 176.600 -0.013 0.000 1.050 72 K CA 1.398 57.726 56.287 0.070 0.000 0.942 72 K CB -0.075 32.491 32.500 0.109 0.000 0.724 72 K HN 0.637 nan 8.250 nan 0.000 0.446 73 E N 0.263 120.459 120.200 -0.007 0.000 2.072 73 E HA -0.167 4.173 4.350 -0.016 0.000 0.190 73 E C 1.753 178.266 176.600 -0.145 0.000 0.982 73 E CA 1.085 57.456 56.400 -0.048 0.000 0.803 73 E CB 0.126 29.813 29.700 -0.023 0.000 0.755 73 E HN 0.398 nan 8.360 nan 0.000 0.453 74 E N 0.631 120.725 120.200 -0.176 0.000 2.150 74 E HA -0.146 4.194 4.350 -0.016 0.000 0.193 74 E C 2.155 178.348 176.600 -0.679 0.000 0.985 74 E CA 0.440 56.616 56.400 -0.373 0.000 0.814 74 E CB 0.058 29.577 29.700 -0.301 0.000 0.752 74 E HN 0.157 nan 8.360 nan 0.000 0.466 75 L N 0.570 121.439 121.223 -0.591 0.000 2.109 75 L HA -0.108 4.222 4.340 -0.016 0.000 0.207 75 L C 2.625 179.132 176.870 -0.606 0.000 1.086 75 L CA 0.932 55.286 54.840 -0.811 0.000 0.760 75 L CB -0.021 41.657 42.059 -0.637 0.000 0.910 75 L HN -0.007 nan 8.230 nan 0.000 0.437 76 R N -0.250 120.049 120.500 -0.335 0.000 2.073 76 R HA -0.163 4.168 4.340 -0.016 0.000 0.229 76 R C 2.026 178.197 176.300 -0.215 0.000 1.120 76 R CA 1.599 57.583 56.100 -0.192 0.000 0.967 76 R CB -0.072 30.189 30.300 -0.065 0.000 0.862 76 R HN 0.437 nan 8.270 nan 0.000 0.436 77 E N -0.297 119.755 120.200 -0.246 0.000 2.028 77 E HA -0.200 4.140 4.350 -0.016 0.000 0.191 77 E C 2.076 178.531 176.600 -0.242 0.000 0.988 77 E CA 0.926 57.201 56.400 -0.209 0.000 0.799 77 E CB -0.048 29.541 29.700 -0.185 0.000 0.755 77 E HN 0.057 nan 8.360 nan 0.000 0.447 78 R N 0.754 121.032 120.500 -0.371 0.000 2.115 78 R HA -0.049 4.281 4.340 -0.016 0.000 0.230 78 R C 2.036 178.212 176.300 -0.206 0.000 1.111 78 R CA 1.564 57.459 56.100 -0.343 0.000 0.976 78 R CB -0.913 29.039 30.300 -0.579 0.000 0.870 78 R HN 0.211 nan 8.270 nan 0.000 0.445 79 G N 0.282 108.912 108.800 -0.283 0.000 2.402 79 G HA2 -0.173 3.778 3.960 -0.016 0.000 0.216 79 G HA3 -0.173 3.778 3.960 -0.016 0.000 0.216 79 G C 1.377 176.247 174.900 -0.050 0.000 1.162 79 G CA 0.807 45.902 45.100 -0.008 0.000 0.777 79 G HN 0.338 nan 8.290 nan 0.000 0.539 80 L N -0.061 121.086 121.223 -0.127 0.000 2.217 80 L HA 0.067 4.397 4.340 -0.016 0.000 0.211 80 L C 2.642 179.396 176.870 -0.193 0.000 1.107 80 L CA 0.839 55.578 54.840 -0.167 0.000 0.783 80 L CB -0.340 41.619 42.059 -0.167 0.000 0.919 80 L HN 0.302 nan 8.230 nan 0.000 0.442 81 E N 1.116 121.228 120.200 -0.146 0.000 2.038 81 E HA -0.246 4.094 4.350 -0.016 0.000 0.195 81 E C 2.285 178.817 176.600 -0.114 0.000 1.000 81 E CA 1.564 57.889 56.400 -0.125 0.000 0.803 81 E CB -0.034 29.613 29.700 -0.088 0.000 0.750 81 E HN 0.429 nan 8.360 nan 0.000 0.448 82 I N 0.478 121.010 120.570 -0.063 0.000 2.179 82 I HA -0.186 3.974 4.170 -0.016 0.000 0.242 82 I C 2.544 178.593 176.117 -0.114 0.000 1.088 82 I CA 1.136 62.405 61.300 -0.051 0.000 1.357 82 I CB -0.599 37.412 38.000 0.018 0.000 1.051 82 I HN 0.243 nan 8.210 nan 0.000 0.409 83 G N 1.158 109.873 108.800 -0.141 0.000 2.529 83 G HA2 -0.301 3.649 3.960 -0.016 0.000 0.219 83 G HA3 -0.301 3.649 3.960 -0.016 0.000 0.219 83 G C 1.708 176.444 174.900 -0.273 0.000 1.177 83 G CA 1.062 46.046 45.100 -0.194 0.000 0.773 83 G HN 0.344 nan 8.290 nan 0.000 0.573 84 K N 0.636 120.785 120.400 -0.419 0.000 2.147 84 K HA 0.118 4.428 4.320 -0.016 0.000 0.205 84 K C 2.853 179.330 176.600 -0.206 0.000 1.049 84 K CA 0.920 56.843 56.287 -0.607 0.000 0.936 84 K CB -0.182 31.867 32.500 -0.751 0.000 0.722 84 K HN 0.295 nan 8.250 nan 0.000 0.446 85 A N 0.663 123.398 122.820 -0.142 0.000 2.014 85 A HA -0.058 4.252 4.320 -0.016 0.000 0.218 85 A C 2.023 179.578 177.584 -0.050 0.000 1.163 85 A CA 1.131 53.129 52.037 -0.064 0.000 0.652 85 A CB 0.011 18.978 19.000 -0.055 0.000 0.808 85 A HN 0.093 nan 8.150 nan 0.000 0.449 86 V N -0.329 119.539 119.914 -0.076 0.000 3.643 86 V HA 0.239 4.349 4.120 -0.016 0.000 0.280 86 V C 0.321 176.372 176.094 -0.071 0.000 1.351 86 V CA 0.095 62.349 62.300 -0.076 0.000 1.073 86 V CB -0.331 31.425 31.823 -0.111 0.000 0.863 86 V HN 0.370 nan 8.190 nan 0.000 0.436 87 L N -0.192 121.000 121.223 -0.052 0.000 2.334 87 L HA 0.500 4.830 4.340 -0.016 0.000 0.275 87 L C 1.004 177.885 176.870 0.019 0.000 1.036 87 L CA -0.613 54.208 54.840 -0.033 0.000 0.807 87 L CB 1.126 43.164 42.059 -0.035 0.000 1.231 87 L HN -0.012 nan 8.230 nan 0.000 0.438 88 D N 0.450 120.845 120.400 -0.008 0.000 2.097 88 D HA -0.063 4.567 4.640 -0.016 0.000 0.197 88 D C 0.667 176.969 176.300 0.002 0.000 0.984 88 D CA 1.232 55.229 54.000 -0.005 0.000 0.826 88 D CB 0.269 41.055 40.800 -0.024 0.000 0.973 88 D HN 0.616 nan 8.370 nan 0.000 0.460 89 S N -1.006 114.693 115.700 -0.002 0.000 2.599 89 S HA 0.642 5.103 4.470 -0.016 0.000 0.287 89 S C -0.898 173.723 174.600 0.035 0.000 1.105 89 S CA -0.984 57.194 58.200 -0.037 0.000 0.899 89 S CB 2.312 65.476 63.200 -0.061 0.000 1.100 89 S HN 0.253 nan 8.310 nan 0.000 0.482 90 Y N -1.500 118.778 120.300 -0.038 0.000 2.609 90 Y HA 0.809 5.349 4.550 -0.016 0.000 0.336 90 Y C -1.553 174.323 175.900 -0.040 0.000 1.129 90 Y CA -1.069 57.007 58.100 -0.041 0.000 1.040 90 Y CB 0.961 39.380 38.460 -0.068 0.000 1.310 90 Y HN 0.772 nan 8.280 nan 0.000 0.460 91 E N 2.538 122.886 120.200 0.245 0.000 2.292 91 E HA 0.458 4.798 4.350 -0.016 0.000 0.272 91 E C -1.563 175.042 176.600 0.008 0.000 0.881 91 E CA -1.035 55.416 56.400 0.085 0.000 0.754 91 E CB 2.963 32.646 29.700 -0.028 0.000 1.201 91 E HN 0.620 nan 8.360 nan 0.000 0.425 92 I N 2.915 123.436 120.570 -0.082 0.000 2.347 92 I HA 0.180 4.340 4.170 -0.016 0.000 0.294 92 I C 0.642 176.306 176.117 -0.756 0.000 1.090 92 I CA 0.082 61.181 61.300 -0.335 0.000 1.314 92 I CB -0.072 37.806 38.000 -0.203 0.000 1.423 92 I HN 0.190 nan 8.210 nan 0.000 0.503 93 R N 4.941 124.850 120.500 -0.986 0.000 2.608 93 R HA 0.683 5.014 4.340 -0.016 0.000 0.255 93 R C -1.306 174.137 176.300 -1.430 0.000 1.086 93 R CA -0.924 54.458 56.100 -1.197 0.000 1.125 93 R CB 1.240 30.889 30.300 -1.085 0.000 1.193 93 R HN 0.394 nan 8.270 nan 0.000 0.553 94 Y N -1.599 118.572 120.300 -0.216 0.000 2.396 94 Y HA 0.431 4.971 4.550 -0.016 0.000 0.332 94 Y C 0.221 176.252 175.900 0.218 0.000 1.034 94 Y CA -0.743 57.374 58.100 0.028 0.000 1.057 94 Y CB 2.143 40.594 38.460 -0.014 0.000 1.220 94 Y HN 0.692 nan 8.280 nan 0.000 0.440 95 A N 1.446 124.535 122.820 0.448 0.000 1.964 95 A HA 0.155 4.466 4.320 -0.016 0.000 0.198 95 A C 1.381 179.094 177.584 0.215 0.000 1.599 95 A CA 0.755 52.968 52.037 0.294 0.000 0.968 95 A CB 0.389 19.517 19.000 0.214 0.000 1.029 95 A HN 0.727 nan 8.150 nan 0.000 0.508 96 E N -1.417 118.922 120.200 0.231 0.000 2.940 96 E HA 0.188 4.528 4.350 -0.016 0.000 0.203 96 E C -0.105 176.687 176.600 0.320 0.000 0.995 96 E CA 0.159 56.689 56.400 0.216 0.000 1.396 96 E CB -0.009 29.787 29.700 0.161 0.000 1.310 96 E HN 0.445 nan 8.360 nan 0.000 0.613 97 H N 1.327 120.485 119.070 0.147 0.000 2.737 97 H HA 0.539 5.085 4.556 -0.016 0.000 0.358 97 H C -2.427 173.030 175.328 0.216 0.000 1.187 97 H CA -1.943 54.193 56.048 0.147 0.000 1.221 97 H CB 1.545 31.358 29.762 0.086 0.000 1.799 97 H HN -0.056 nan 8.280 nan 0.000 0.568 98 P HA 0.128 nan 4.420 nan 0.000 0.271 98 P C -1.282 176.088 177.300 0.116 0.000 1.218 98 P CA 0.272 63.431 63.100 0.098 0.000 0.780 98 P CB 0.380 32.093 31.700 0.023 0.000 0.901 99 Y N -1.329 118.886 120.300 -0.142 0.000 2.715 99 Y HA 0.757 5.297 4.550 -0.016 0.000 0.331 99 Y C -1.439 174.354 175.900 -0.179 0.000 1.197 99 Y CA -1.546 56.456 58.100 -0.163 0.000 1.079 99 Y CB 0.588 38.948 38.460 -0.167 0.000 1.298 99 Y HN 0.021 nan 8.280 nan 0.000 0.477 100 V N 1.229 121.088 119.914 -0.091 0.000 2.417 100 V HA 0.364 4.474 4.120 -0.016 0.000 0.291 100 V C -0.949 175.155 176.094 0.017 0.000 1.024 100 V CA -0.517 61.692 62.300 -0.151 0.000 0.861 100 V CB 0.902 32.616 31.823 -0.183 0.000 0.985 100 V HN 0.961 nan 8.190 nan 0.000 0.436 101 H N 2.639 121.641 119.070 -0.114 0.000 2.472 101 H HA 0.854 5.400 4.556 -0.017 0.000 0.338 101 H C 0.101 175.428 175.328 -0.001 0.000 1.133 101 H CA 0.439 56.481 56.048 -0.010 0.000 1.216 101 H CB 1.947 31.710 29.762 0.002 0.000 1.497 101 H HN 0.895 nan 8.280 nan 0.000 0.500 102 G N 1.762 110.285 108.800 -0.463 0.000 2.578 102 G HA2 0.420 4.370 3.960 -0.016 0.000 0.302 102 G HA3 0.420 4.370 3.960 -0.016 0.000 0.302 102 G C -1.813 172.869 174.900 -0.363 0.000 1.243 102 G CA -0.222 44.727 45.100 -0.250 0.000 0.843 102 G HN 0.650 nan 8.290 nan 0.000 0.486 103 V N -0.353 119.458 119.914 -0.172 0.000 2.841 103 V HA 0.707 4.817 4.120 -0.016 0.000 0.310 103 V C -0.814 175.215 176.094 -0.109 0.000 1.090 103 V CA -0.581 61.635 62.300 -0.141 0.000 0.930 103 V CB 1.949 33.726 31.823 -0.076 0.000 1.014 103 V HN 0.706 nan 8.190 nan 0.000 0.425 104 V N 4.338 124.183 119.914 -0.114 0.000 2.524 104 V HA 0.469 4.580 4.120 -0.016 0.000 0.297 104 V C 0.039 176.088 176.094 -0.075 0.000 1.035 104 V CA -1.097 61.150 62.300 -0.088 0.000 0.867 104 V CB 1.582 33.345 31.823 -0.100 0.000 1.004 104 V HN 0.917 nan 8.190 nan 0.000 0.426 105 K N 3.647 124.016 120.400 -0.050 0.000 3.156 105 K HA -0.252 4.058 4.320 -0.016 0.000 0.266 105 K C 1.118 177.695 176.600 -0.038 0.000 0.966 105 K CA 0.728 56.992 56.287 -0.037 0.000 0.719 105 K CB -1.360 31.122 32.500 -0.031 0.000 1.333 105 K HN 1.672 nan 8.250 nan 0.000 0.468 106 G N -1.588 107.189 108.800 -0.039 0.000 2.179 106 G HA2 -0.313 3.637 3.960 -0.016 0.000 0.260 106 G HA3 -0.313 3.637 3.960 -0.016 0.000 0.260 106 G C 0.118 174.990 174.900 -0.045 0.000 0.977 106 G CA 0.180 45.261 45.100 -0.031 0.000 0.641 106 G HN 0.284 nan 8.290 nan 0.000 0.533 107 V N 0.919 120.785 119.914 -0.079 0.000 2.459 107 V HA 0.455 4.565 4.120 -0.016 0.000 0.295 107 V C 0.478 176.483 176.094 -0.148 0.000 1.029 107 V CA -0.960 61.272 62.300 -0.114 0.000 0.874 107 V CB 1.786 33.513 31.823 -0.161 0.000 0.985 107 V HN 0.377 nan 8.190 nan 0.000 0.438 108 E N 2.511 122.629 120.200 -0.137 0.000 2.392 108 E HA 0.443 4.783 4.350 -0.016 0.000 0.264 108 E C -1.044 175.405 176.600 -0.252 0.000 1.024 108 E CA -0.062 56.223 56.400 -0.192 0.000 0.903 108 E CB 1.445 31.120 29.700 -0.042 0.000 0.963 108 E HN 0.457 nan 8.360 nan 0.000 0.432 109 V N 3.243 122.943 119.914 -0.356 0.000 2.808 109 V HA 0.218 4.328 4.120 -0.016 0.000 0.308 109 V C -0.860 175.082 176.094 -0.254 0.000 1.099 109 V CA -1.030 61.094 62.300 -0.293 0.000 0.920 109 V CB 2.298 33.947 31.823 -0.290 0.000 1.014 109 V HN 0.614 nan 8.190 nan 0.000 0.425 110 D N 2.359 122.675 120.400 -0.139 0.000 2.192 110 D HA 0.614 5.244 4.640 -0.016 0.000 0.246 110 D C -0.815 175.410 176.300 -0.125 0.000 1.042 110 D CA -0.160 53.822 54.000 -0.030 0.000 0.847 110 D CB 2.584 43.387 40.800 0.006 0.000 1.186 110 D HN 0.274 nan 8.370 nan 0.000 0.461 111 V N 2.170 122.025 119.914 -0.097 0.000 2.409 111 V HA 0.406 4.516 4.120 -0.016 0.000 0.291 111 V C -0.073 175.906 176.094 -0.191 0.000 1.020 111 V CA -0.760 61.435 62.300 -0.176 0.000 0.848 111 V CB 1.943 33.668 31.823 -0.162 0.000 0.990 111 V HN 0.270 nan 8.190 nan 0.000 0.430 112 V N 7.075 126.738 119.914 -0.418 0.000 2.483 112 V HA 0.461 4.571 4.120 -0.016 0.000 0.297 112 V C -2.456 173.372 176.094 -0.444 0.000 1.027 112 V CA -1.889 60.066 62.300 -0.574 0.000 0.855 112 V CB 2.437 33.440 31.823 -1.367 0.000 0.995 112 V HN 0.712 nan 8.190 nan 0.000 0.424 113 P HA 0.397 nan 4.420 nan 0.000 0.281 113 P C -0.593 176.708 177.300 0.002 0.000 1.252 113 P CA -0.022 63.092 63.100 0.023 0.000 0.778 113 P CB 1.093 32.808 31.700 0.025 0.000 0.895 114 C N 2.579 121.953 119.300 0.124 0.000 3.323 114 C HA 0.566 5.017 4.460 -0.016 0.000 0.324 114 C C -0.862 174.226 174.990 0.163 0.000 1.428 114 C CA -1.130 57.969 59.018 0.135 0.000 1.368 114 C CB 0.413 28.327 27.740 0.290 0.000 1.731 114 C HN 0.467 nan 8.230 nan 0.000 0.455 115 Y N 1.106 121.541 120.300 0.226 0.000 2.319 115 Y HA 0.386 4.926 4.550 -0.016 0.000 0.328 115 Y C 1.006 177.005 175.900 0.165 0.000 1.133 115 Y CA 0.140 58.370 58.100 0.217 0.000 1.265 115 Y CB 0.807 39.373 38.460 0.177 0.000 1.218 115 Y HN 0.642 nan 8.280 nan 0.000 0.508 116 K N 5.269 125.867 120.400 0.331 0.000 2.310 116 K HA 0.334 4.645 4.320 -0.016 0.000 0.290 116 K C -1.563 175.145 176.600 0.180 0.000 1.077 116 K CA -0.056 56.337 56.287 0.175 0.000 0.922 116 K CB -0.039 32.534 32.500 0.122 0.000 1.057 116 K HN 0.638 nan 8.250 nan 0.000 0.479 117 L N 4.958 126.273 121.223 0.152 0.000 2.381 117 L HA 0.367 4.698 4.340 -0.016 0.000 0.274 117 L C -0.301 176.711 176.870 0.236 0.000 0.988 117 L CA -1.122 53.853 54.840 0.225 0.000 0.824 117 L CB 1.775 44.057 42.059 0.371 0.000 1.263 117 L HN 0.324 nan 8.230 nan 0.000 0.410 118 K N 3.694 124.203 120.400 0.182 0.000 2.292 118 K HA 0.365 4.675 4.320 -0.016 0.000 0.290 118 K C -0.450 176.287 176.600 0.228 0.000 1.083 118 K CA -0.178 56.213 56.287 0.174 0.000 0.918 118 K CB 0.598 33.158 32.500 0.100 0.000 1.089 118 K HN 0.594 nan 8.250 nan 0.000 0.473 119 E N 0.576 120.992 120.200 0.359 0.000 7.683 119 E HA -0.160 4.181 4.350 -0.016 0.000 0.459 119 E C -2.433 174.184 176.600 0.028 0.000 0.466 119 E CA -0.110 56.434 56.400 0.240 0.000 0.834 119 E CB -0.874 28.883 29.700 0.095 0.000 0.971 119 E HN 0.357 nan 8.360 nan 0.000 0.262 120 P HA -0.020 nan 4.420 nan 0.000 0.333 120 P C 0.053 177.161 177.300 -0.320 0.000 1.343 120 P CA 0.094 62.658 63.100 -0.894 0.000 0.761 120 P CB 0.329 31.382 31.700 -1.079 0.000 1.701 121 K N -2.566 117.682 120.400 -0.254 0.000 3.529 121 K HA -0.186 4.124 4.320 -0.016 0.000 0.313 121 K C 0.497 177.047 176.600 -0.083 0.000 1.316 121 K CA 1.048 57.259 56.287 -0.127 0.000 0.988 121 K CB -2.028 30.418 32.500 -0.090 0.000 1.252 121 K HN 0.385 nan 8.250 nan 0.000 0.438 122 N N 0.825 119.477 118.700 -0.080 0.000 2.234 122 N HA 0.185 4.916 4.740 -0.016 0.000 0.227 122 N C 0.158 175.664 175.510 -0.006 0.000 1.151 122 N CA -0.105 52.925 53.050 -0.034 0.000 0.865 122 N CB 0.287 38.771 38.487 -0.006 0.000 1.066 122 N HN 0.354 nan 8.380 nan 0.000 0.515 123 I N -2.204 118.355 120.570 -0.018 0.000 2.754 123 I HA 0.115 4.275 4.170 -0.016 0.000 0.285 123 I C 1.169 177.305 176.117 0.033 0.000 1.166 123 I CA -0.023 61.295 61.300 0.030 0.000 1.417 123 I CB 1.196 39.190 38.000 -0.010 0.000 1.382 123 I HN -0.152 nan 8.210 nan 0.000 0.588 124 K N 2.499 122.940 120.400 0.069 0.000 2.312 124 K HA 0.151 4.461 4.320 -0.016 0.000 0.206 124 K C 0.718 177.340 176.600 0.036 0.000 1.121 124 K CA 0.732 57.051 56.287 0.053 0.000 0.923 124 K CB 0.419 32.974 32.500 0.091 0.000 1.162 124 K HN 0.963 nan 8.250 nan 0.000 0.478 125 S N -1.624 114.104 115.700 0.047 0.000 2.851 125 S HA 0.510 4.970 4.470 -0.016 0.000 0.313 125 S C 0.896 175.522 174.600 0.042 0.000 1.163 125 S CA -0.278 57.942 58.200 0.033 0.000 0.850 125 S CB 1.124 64.332 63.200 0.013 0.000 1.245 125 S HN 0.089 nan 8.310 nan 0.000 0.558 126 A N 0.533 123.376 122.820 0.038 0.000 1.978 126 A HA 0.054 4.364 4.320 -0.016 0.000 0.220 126 A C 2.104 179.705 177.584 0.028 0.000 1.170 126 A CA 1.839 53.888 52.037 0.020 0.000 0.636 126 A CB -1.453 17.568 19.000 0.035 0.000 0.810 126 A HN 0.819 nan 8.150 nan 0.000 0.448 127 V N 0.941 120.912 119.914 0.096 0.000 2.252 127 V HA -0.293 3.817 4.120 -0.016 0.000 0.249 127 V C 1.988 178.224 176.094 0.236 0.000 1.056 127 V CA 2.450 64.874 62.300 0.206 0.000 1.022 127 V CB -0.695 31.220 31.823 0.152 0.000 0.641 127 V HN 0.578 nan 8.190 nan 0.000 0.445 128 D N -1.035 119.473 120.400 0.180 0.000 2.347 128 D HA -0.081 4.550 4.640 -0.016 0.000 0.215 128 D C 2.236 178.669 176.300 0.223 0.000 0.976 128 D CA 0.497 54.634 54.000 0.227 0.000 0.884 128 D CB -0.207 40.756 40.800 0.270 0.000 0.915 128 D HN 0.348 nan 8.370 nan 0.000 0.526 129 R N 0.359 120.904 120.500 0.075 0.000 2.115 129 R HA -0.041 4.289 4.340 -0.016 0.000 0.226 129 R C 1.837 177.960 176.300 -0.296 0.000 1.100 129 R CA 0.924 57.001 56.100 -0.038 0.000 0.980 129 R CB 0.066 30.237 30.300 -0.214 0.000 0.875 129 R HN 0.026 nan 8.270 nan 0.000 0.445 130 T N 0.827 115.128 114.554 -0.422 0.000 2.821 130 T HA -0.037 4.303 4.350 -0.016 0.000 0.267 130 T C -1.282 173.118 174.700 -0.500 0.000 1.046 130 T CA 0.925 62.630 62.100 -0.659 0.000 1.139 130 T CB -0.667 67.705 68.868 -0.827 0.000 0.871 130 T HN 0.258 nan 8.240 nan 0.000 0.454 131 P HA -0.013 nan 4.420 nan 0.000 0.216 131 P C 0.904 178.070 177.300 -0.224 0.000 1.150 131 P CA 0.967 63.863 63.100 -0.340 0.000 0.837 131 P CB -0.215 31.250 31.700 -0.391 0.000 0.786 132 F N -1.939 117.993 119.950 -0.029 0.000 2.325 132 F HA -0.100 4.417 4.527 -0.017 0.000 0.299 132 F C 2.498 178.418 175.800 0.201 0.000 1.090 132 F CA 1.138 59.187 58.000 0.081 0.000 1.392 132 F CB -1.067 37.974 39.000 0.067 0.000 1.053 132 F HN 0.122 nan 8.300 nan 0.000 0.521 133 H N -2.019 117.132 119.070 0.136 0.000 2.321 133 H HA -0.229 4.318 4.556 -0.016 0.000 0.300 133 H C 2.123 177.588 175.328 0.229 0.000 1.087 133 H CA 1.505 57.582 56.048 0.048 0.000 1.319 133 H CB -0.201 29.297 29.762 -0.441 0.000 1.379 133 H HN 0.232 nan 8.280 nan 0.000 0.501 134 H N 1.217 120.394 119.070 0.177 0.000 2.321 134 H HA -0.100 4.446 4.556 -0.017 0.000 0.300 134 H C 2.343 177.772 175.328 0.169 0.000 1.087 134 H CA 1.876 58.012 56.048 0.146 0.000 1.319 134 H CB 0.026 29.811 29.762 0.038 0.000 1.379 134 H HN 0.122 nan 8.280 nan 0.000 0.501 135 K N -0.830 119.607 120.400 0.062 0.000 2.044 135 K HA -0.223 4.087 4.320 -0.016 0.000 0.210 135 K C 2.178 178.827 176.600 0.082 0.000 1.049 135 K CA 1.780 58.072 56.287 0.009 0.000 0.927 135 K CB -0.519 32.040 32.500 0.099 0.000 0.713 135 K HN 0.425 nan 8.250 nan 0.000 0.443 136 W N 0.893 122.247 121.300 0.090 0.000 2.381 136 W HA -0.101 4.548 4.660 -0.017 0.000 0.301 136 W C 1.468 178.032 176.519 0.075 0.000 1.205 136 W CA 1.274 58.685 57.345 0.111 0.000 1.285 136 W CB -0.002 29.569 29.460 0.186 0.000 1.133 136 W HN 0.034 nan 8.180 nan 0.000 0.521 137 L N -0.043 121.362 121.223 0.304 0.000 2.270 137 L HA 0.003 4.334 4.340 -0.016 0.000 0.210 137 L C 1.130 177.988 176.870 -0.020 0.000 1.104 137 L CA 0.384 55.333 54.840 0.180 0.000 0.804 137 L CB -0.700 41.569 42.059 0.349 0.000 0.937 137 L HN -0.207 nan 8.230 nan 0.000 0.450 138 E N 0.378 120.501 120.200 -0.130 0.000 2.406 138 E HA 0.091 4.432 4.350 -0.016 0.000 0.258 138 E C 1.006 177.521 176.600 -0.142 0.000 1.043 138 E CA 0.742 57.029 56.400 -0.189 0.000 0.929 138 E CB 0.220 29.676 29.700 -0.406 0.000 0.969 138 E HN 0.354 nan 8.360 nan 0.000 0.462 139 G N 5.116 113.861 108.800 -0.093 0.000 2.284 139 G HA2 -0.345 3.606 3.960 -0.016 0.000 0.230 139 G HA3 -0.345 3.606 3.960 -0.016 0.000 0.230 139 G C 1.106 175.934 174.900 -0.121 0.000 1.021 139 G CA 0.355 45.397 45.100 -0.098 0.000 0.619 139 G HN 0.619 nan 8.290 nan 0.000 0.510 140 R N -0.437 119.958 120.500 -0.175 0.000 2.153 140 R HA 0.300 4.630 4.340 -0.016 0.000 0.218 140 R C 2.265 178.523 176.300 -0.071 0.000 1.072 140 R CA 1.225 57.215 56.100 -0.182 0.000 0.990 140 R CB -0.075 30.008 30.300 -0.362 0.000 0.889 140 R HN 0.447 nan 8.270 nan 0.000 0.452 141 I N 1.223 121.777 120.570 -0.026 0.000 3.578 141 I HA -0.018 4.142 4.170 -0.016 0.000 0.295 141 I C 0.078 176.207 176.117 0.020 0.000 1.280 141 I CA 0.339 61.658 61.300 0.032 0.000 1.347 141 I CB 0.056 38.108 38.000 0.087 0.000 1.051 141 I HN -0.143 nan 8.210 nan 0.000 0.460 142 K N 0.596 120.993 120.400 -0.005 0.000 2.451 142 K HA 0.264 4.574 4.320 -0.016 0.000 0.280 142 K C 1.206 177.803 176.600 -0.004 0.000 1.020 142 K CA 0.850 57.134 56.287 -0.005 0.000 1.008 142 K CB -0.026 32.463 32.500 -0.019 0.000 0.917 142 K HN 0.367 nan 8.250 nan 0.000 0.478 143 G N 2.930 111.728 108.800 -0.002 0.000 2.184 143 G HA2 -0.319 3.632 3.960 -0.016 0.000 0.264 143 G HA3 -0.319 3.632 3.960 -0.016 0.000 0.264 143 G C 0.507 175.411 174.900 0.006 0.000 0.975 143 G CA 0.469 45.567 45.100 -0.003 0.000 0.642 143 G HN 0.663 nan 8.290 nan 0.000 0.536 144 K N 0.209 120.619 120.400 0.018 0.000 2.413 144 K HA 0.138 4.449 4.320 -0.016 0.000 0.204 144 K C 1.853 178.475 176.600 0.037 0.000 1.041 144 K CA 0.353 56.662 56.287 0.035 0.000 1.082 144 K CB 0.357 32.889 32.500 0.055 0.000 0.871 144 K HN 0.481 nan 8.250 nan 0.000 0.535 145 E N 0.909 121.120 120.200 0.018 0.000 2.110 145 E HA -0.190 4.150 4.350 -0.016 0.000 0.193 145 E C 0.983 177.570 176.600 -0.021 0.000 0.988 145 E CA 1.234 57.639 56.400 0.009 0.000 0.804 145 E CB -0.255 29.441 29.700 -0.008 0.000 0.745 145 E HN 0.128 nan 8.360 nan 0.000 0.458 146 N N 0.961 119.639 118.700 -0.036 0.000 2.331 146 N HA -0.078 4.652 4.740 -0.016 0.000 0.180 146 N C 1.585 177.069 175.510 -0.044 0.000 1.019 146 N CA 0.743 53.754 53.050 -0.065 0.000 0.881 146 N CB -0.037 38.404 38.487 -0.078 0.000 0.972 146 N HN 0.209 nan 8.380 nan 0.000 0.435 147 E N 0.501 120.708 120.200 0.011 0.000 2.085 147 E HA -0.087 4.253 4.350 -0.016 0.000 0.194 147 E C 2.036 178.691 176.600 0.092 0.000 0.994 147 E CA 0.614 57.057 56.400 0.072 0.000 0.801 147 E CB -0.421 29.347 29.700 0.114 0.000 0.743 147 E HN 0.139 nan 8.360 nan 0.000 0.453 148 V N 1.408 121.369 119.914 0.077 0.000 2.343 148 V HA -0.247 3.863 4.120 -0.016 0.000 0.247 148 V C 2.397 178.514 176.094 0.038 0.000 1.051 148 V CA 1.898 64.254 62.300 0.094 0.000 1.036 148 V CB -0.476 31.409 31.823 0.103 0.000 0.654 148 V HN 0.177 nan 8.190 nan 0.000 0.451 149 R N -0.448 120.036 120.500 -0.027 0.000 2.092 149 R HA -0.028 4.302 4.340 -0.016 0.000 0.231 149 R C 2.298 178.542 176.300 -0.093 0.000 1.119 149 R CA 1.102 57.152 56.100 -0.084 0.000 0.970 149 R CB -0.397 29.820 30.300 -0.138 0.000 0.864 149 R HN 0.406 nan 8.270 nan 0.000 0.440 150 L N 0.358 121.501 121.223 -0.133 0.000 1.989 150 L HA -0.230 4.100 4.340 -0.016 0.000 0.211 150 L C 2.360 179.113 176.870 -0.195 0.000 1.071 150 L CA 0.986 55.663 54.840 -0.272 0.000 0.749 150 L CB -0.458 41.289 42.059 -0.519 0.000 0.890 150 L HN 0.205 nan 8.230 nan 0.000 0.431 151 L N -0.074 121.158 121.223 0.015 0.000 2.046 151 L HA -0.214 4.116 4.340 -0.016 0.000 0.208 151 L C 2.473 179.431 176.870 0.147 0.000 1.077 151 L CA 1.824 56.820 54.840 0.261 0.000 0.747 151 L CB -0.534 41.712 42.059 0.312 0.000 0.896 151 L HN 0.092 nan 8.230 nan 0.000 0.432 152 K N -0.839 119.574 120.400 0.022 0.000 2.057 152 K HA -0.085 4.225 4.320 -0.016 0.000 0.207 152 K C 1.971 178.488 176.600 -0.138 0.000 1.049 152 K CA 1.233 57.417 56.287 -0.172 0.000 0.931 152 K CB -0.669 31.609 32.500 -0.369 0.000 0.714 152 K HN 0.543 nan 8.250 nan 0.000 0.440 153 G N 0.561 109.344 108.800 -0.029 0.000 2.408 153 G HA2 -0.246 3.704 3.960 -0.016 0.000 0.217 153 G HA3 -0.246 3.704 3.960 -0.016 0.000 0.217 153 G C 1.325 176.290 174.900 0.108 0.000 1.150 153 G CA 0.219 45.351 45.100 0.053 0.000 0.776 153 G HN 0.221 nan 8.290 nan 0.000 0.542 154 F N 1.175 121.075 119.950 -0.084 0.000 2.102 154 F HA 0.016 4.530 4.527 -0.022 0.000 0.298 154 F C 2.425 178.153 175.800 -0.119 0.000 1.105 154 F CA 1.269 59.080 58.000 -0.315 0.000 1.239 154 F CB -0.133 38.680 39.000 -0.313 0.000 0.991 154 F HN 0.041 nan 8.300 nan 0.000 0.474 155 L N -0.035 121.240 121.223 0.088 0.000 2.056 155 L HA -0.193 4.137 4.340 -0.016 0.000 0.207 155 L C 2.418 179.301 176.870 0.021 0.000 1.078 155 L CA 1.509 56.357 54.840 0.013 0.000 0.749 155 L CB -0.692 41.392 42.059 0.041 0.000 0.901 155 L HN 0.067 nan 8.230 nan 0.000 0.433 156 K N 0.785 121.209 120.400 0.041 0.000 2.057 156 K HA -0.101 4.209 4.320 -0.016 0.000 0.206 156 K C 2.026 178.626 176.600 0.001 0.000 1.050 156 K CA 1.522 57.846 56.287 0.061 0.000 0.935 156 K CB -0.355 32.157 32.500 0.020 0.000 0.715 156 K HN 0.199 nan 8.250 nan 0.000 0.439 157 A N 0.585 123.372 122.820 -0.054 0.000 2.070 157 A HA -0.093 4.217 4.320 -0.016 0.000 0.220 157 A C 1.399 178.906 177.584 -0.129 0.000 1.159 157 A CA 1.599 53.586 52.037 -0.082 0.000 0.656 157 A CB -0.363 18.577 19.000 -0.101 0.000 0.800 157 A HN 0.416 nan 8.150 nan 0.000 0.453 158 N N -1.117 117.483 118.700 -0.167 0.000 2.214 158 N HA 0.189 4.920 4.740 -0.016 0.000 0.214 158 N C 0.891 176.360 175.510 -0.068 0.000 1.132 158 N CA 0.791 53.746 53.050 -0.159 0.000 0.856 158 N CB 0.714 39.043 38.487 -0.263 0.000 1.020 158 N HN 0.566 nan 8.380 nan 0.000 0.509 159 G N 1.996 110.779 108.800 -0.027 0.000 2.143 159 G HA2 -0.248 3.702 3.960 -0.016 0.000 0.248 159 G HA3 -0.248 3.702 3.960 -0.016 0.000 0.248 159 G C 0.510 175.429 174.900 0.032 0.000 0.991 159 G CA 0.492 45.594 45.100 0.003 0.000 0.689 159 G HN 0.519 nan 8.290 nan 0.000 0.522 160 I N -3.547 117.063 120.570 0.067 0.000 3.817 160 I HA 0.545 4.705 4.170 -0.016 0.000 0.325 160 I C 0.185 176.415 176.117 0.188 0.000 1.550 160 I CA -1.087 60.283 61.300 0.117 0.000 1.100 160 I CB 0.303 38.395 38.000 0.152 0.000 1.216 160 I HN 0.030 nan 8.210 nan 0.000 0.481 161 Y N 2.902 123.238 120.300 0.060 0.000 2.350 161 Y HA 0.697 5.237 4.550 -0.017 0.000 0.340 161 Y C 0.441 176.396 175.900 0.091 0.000 1.006 161 Y CA 0.183 58.336 58.100 0.090 0.000 1.166 161 Y CB 0.813 39.315 38.460 0.069 0.000 1.168 161 Y HN 0.405 nan 8.280 nan 0.000 0.502 162 G N 3.335 111.780 108.800 -0.591 0.000 2.764 162 G HA2 0.279 4.229 3.960 -0.016 0.000 0.678 162 G HA3 0.279 4.229 3.960 -0.016 0.000 0.678 162 G C -0.385 174.390 174.900 -0.208 0.000 1.341 162 G CA -0.356 44.487 45.100 -0.428 0.000 0.836 162 G HN 1.155 nan 8.290 nan 0.000 0.632 163 A N 1.133 123.857 122.820 -0.159 0.000 2.308 163 A HA 0.475 4.785 4.320 -0.016 0.000 0.217 163 A C 1.165 178.721 177.584 -0.046 0.000 1.216 163 A CA 1.262 53.242 52.037 -0.094 0.000 0.864 163 A CB -0.162 18.800 19.000 -0.063 0.000 0.902 163 A HN 1.120 nan 8.150 nan 0.000 0.499 164 E N -0.817 119.364 120.200 -0.032 0.000 2.408 164 E HA -0.047 4.293 4.350 -0.016 0.000 0.259 164 E C 0.236 176.848 176.600 0.020 0.000 1.110 164 E CA -0.403 56.014 56.400 0.028 0.000 0.929 164 E CB 0.332 30.050 29.700 0.031 0.000 0.971 164 E HN 0.367 nan 8.360 nan 0.000 0.438 165 Y N 1.601 121.900 120.300 -0.003 0.000 2.333 165 Y HA -0.157 4.384 4.550 -0.015 0.000 0.290 165 Y C 2.553 178.432 175.900 -0.035 0.000 1.144 165 Y CA 2.122 60.233 58.100 0.018 0.000 1.228 165 Y CB 0.082 38.590 38.460 0.080 0.000 0.985 165 Y HN 0.647 nan 8.280 nan 0.000 0.542 166 K N -0.855 119.497 120.400 -0.081 0.000 2.211 166 K HA -0.134 4.176 4.320 -0.016 0.000 0.204 166 K C 1.354 177.812 176.600 -0.237 0.000 1.047 166 K CA 1.660 57.688 56.287 -0.433 0.000 0.935 166 K CB -0.007 32.083 32.500 -0.684 0.000 0.728 166 K HN 0.265 nan 8.250 nan 0.000 0.452 167 V N -0.099 119.715 119.914 -0.166 0.000 3.013 167 V HA 0.075 4.185 4.120 -0.016 0.000 0.238 167 V C 0.310 176.322 176.094 -0.136 0.000 1.161 167 V CA 0.001 62.229 62.300 -0.120 0.000 1.170 167 V CB -0.148 31.631 31.823 -0.075 0.000 0.917 167 V HN 0.294 nan 8.190 nan 0.000 0.478 168 R N 0.665 121.053 120.500 -0.186 0.000 3.264 168 R HA -0.164 4.166 4.340 -0.016 0.000 0.251 168 R C 0.445 176.668 176.300 -0.128 0.000 0.971 168 R CA 0.505 56.480 56.100 -0.209 0.000 0.658 168 R CB -1.959 28.158 30.300 -0.306 0.000 1.095 168 R HN 0.634 nan 8.270 nan 0.000 0.443 169 G N -0.157 108.592 108.800 -0.084 0.000 3.175 169 G HA2 0.637 4.587 3.960 -0.016 0.000 0.153 169 G HA3 0.637 4.587 3.960 -0.016 0.000 0.153 169 G C -0.801 174.074 174.900 -0.042 0.000 1.216 169 G CA -0.712 44.400 45.100 0.019 0.000 0.943 169 G HN 0.056 nan 8.290 nan 0.000 0.611 170 F N 1.504 121.375 119.950 -0.131 0.000 2.410 170 F HA 0.472 4.990 4.527 -0.015 0.000 0.349 170 F C 1.208 176.869 175.800 -0.231 0.000 1.117 170 F CA -0.881 57.052 58.000 -0.111 0.000 1.104 170 F CB 1.688 40.664 39.000 -0.039 0.000 1.122 170 F HN 0.371 nan 8.300 nan 0.000 0.483 171 S N 1.445 117.137 115.700 -0.013 0.000 2.614 171 S HA 0.374 4.834 4.470 -0.016 0.000 0.265 171 S C 1.344 176.023 174.600 0.132 0.000 1.303 171 S CA -0.295 57.876 58.200 -0.049 0.000 1.000 171 S CB 1.283 64.505 63.200 0.037 0.000 0.935 171 S HN 0.820 nan 8.310 nan 0.000 0.551 172 G N 0.361 109.288 108.800 0.212 0.000 2.446 172 G HA2 -0.230 3.720 3.960 -0.016 0.000 0.217 172 G HA3 -0.230 3.720 3.960 -0.016 0.000 0.217 172 G C 1.156 176.264 174.900 0.346 0.000 1.168 172 G CA 0.989 46.337 45.100 0.413 0.000 0.771 172 G HN 0.835 nan 8.290 nan 0.000 0.551 173 Y N 0.944 121.335 120.300 0.150 0.000 2.165 173 Y HA -0.100 4.441 4.550 -0.016 0.000 0.286 173 Y C 2.483 178.427 175.900 0.074 0.000 1.155 173 Y CA 1.405 59.558 58.100 0.088 0.000 1.164 173 Y CB -0.501 37.960 38.460 0.000 0.000 0.978 173 Y HN 0.144 nan 8.280 nan 0.000 0.513 174 L N -0.210 121.026 121.223 0.022 0.000 2.042 174 L HA -0.233 4.098 4.340 -0.016 0.000 0.210 174 L C 2.402 179.333 176.870 0.101 0.000 1.076 174 L CA 2.026 56.846 54.840 -0.033 0.000 0.749 174 L CB -1.383 40.702 42.059 0.043 0.000 0.893 174 L HN 0.394 nan 8.230 nan 0.000 0.432 175 C N -0.138 119.300 119.300 0.230 0.000 2.413 175 C HA -0.150 4.300 4.460 -0.016 0.000 0.276 175 C C 2.586 177.699 174.990 0.205 0.000 1.248 175 C CA 1.082 60.258 59.018 0.263 0.000 1.742 175 C CB -1.017 26.906 27.740 0.306 0.000 2.017 175 C HN 0.598 nan 8.230 nan 0.000 0.481 176 E N 0.511 120.811 120.200 0.166 0.000 2.072 176 E HA -0.109 4.232 4.350 -0.016 0.000 0.190 176 E C 2.117 178.793 176.600 0.127 0.000 0.982 176 E CA 0.865 57.363 56.400 0.163 0.000 0.803 176 E CB -0.209 29.615 29.700 0.207 0.000 0.755 176 E HN 0.635 nan 8.360 nan 0.000 0.453 177 L N 0.817 122.025 121.223 -0.025 0.000 2.046 177 L HA -0.210 4.120 4.340 -0.016 0.000 0.208 177 L C 2.501 179.435 176.870 0.107 0.000 1.077 177 L CA 0.928 55.746 54.840 -0.038 0.000 0.747 177 L CB -0.438 41.421 42.059 -0.334 0.000 0.896 177 L HN 0.173 nan 8.230 nan 0.000 0.432 178 L N -0.698 120.621 121.223 0.160 0.000 2.046 178 L HA -0.232 4.098 4.340 -0.016 0.000 0.208 178 L C 2.565 179.668 176.870 0.389 0.000 1.077 178 L CA 0.899 55.934 54.840 0.325 0.000 0.747 178 L CB -0.410 41.918 42.059 0.448 0.000 0.896 178 L HN 0.226 nan 8.230 nan 0.000 0.432 179 I N -0.578 120.171 120.570 0.298 0.000 2.226 179 I HA -0.217 3.943 4.170 -0.016 0.000 0.245 179 I C 2.568 178.822 176.117 0.227 0.000 1.100 179 I CA 1.288 62.746 61.300 0.264 0.000 1.374 179 I CB -0.966 37.159 38.000 0.207 0.000 1.057 179 I HN 0.050 nan 8.210 nan 0.000 0.413 180 V N 0.500 120.544 119.914 0.217 0.000 2.343 180 V HA -0.297 3.814 4.120 -0.016 0.000 0.247 180 V C 2.375 178.576 176.094 0.178 0.000 1.051 180 V CA 1.763 64.177 62.300 0.190 0.000 1.036 180 V CB -0.790 31.192 31.823 0.264 0.000 0.654 180 V HN 0.268 nan 8.190 nan 0.000 0.451 181 F N -0.363 119.598 119.950 0.018 0.000 2.146 181 F HA -0.155 4.361 4.527 -0.018 0.000 0.298 181 F C 2.066 177.747 175.800 -0.198 0.000 1.096 181 F CA 1.714 59.623 58.000 -0.152 0.000 1.275 181 F CB -0.087 38.708 39.000 -0.343 0.000 1.008 181 F HN 0.176 nan 8.300 nan 0.000 0.480 182 Y N -0.565 119.896 120.300 0.267 0.000 2.497 182 Y HA 0.321 4.863 4.550 -0.013 0.000 0.265 182 Y C 2.043 177.982 175.900 0.065 0.000 1.111 182 Y CA 0.327 58.516 58.100 0.148 0.000 1.288 182 Y CB 0.144 38.739 38.460 0.225 0.000 1.082 182 Y HN 0.191 nan 8.280 nan 0.000 0.536 183 G N -0.018 108.907 108.800 0.207 0.000 2.258 183 G HA2 -0.243 3.707 3.960 -0.016 0.000 0.233 183 G HA3 -0.243 3.707 3.960 -0.016 0.000 0.233 183 G C 0.330 175.306 174.900 0.126 0.000 1.006 183 G CA 0.319 45.493 45.100 0.123 0.000 0.620 183 G HN 0.693 nan 8.290 nan 0.000 0.511 184 S N -1.521 114.273 115.700 0.157 0.000 2.611 184 S HA 0.641 5.101 4.470 -0.016 0.000 0.268 184 S C 0.402 175.089 174.600 0.146 0.000 1.156 184 S CA 0.311 58.593 58.200 0.138 0.000 0.817 184 S CB 1.010 64.267 63.200 0.095 0.000 1.122 184 S HN 1.250 nan 8.310 nan 0.000 0.466 185 F N 1.166 121.127 119.950 0.017 0.000 2.095 185 F HA -0.023 4.492 4.527 -0.020 0.000 0.298 185 F C 1.812 177.546 175.800 -0.110 0.000 1.104 185 F CA 1.941 59.915 58.000 -0.043 0.000 1.232 185 F CB -0.219 38.744 39.000 -0.061 0.000 0.987 185 F HN 0.563 nan 8.300 nan 0.000 0.475 186 L N 0.888 122.023 121.223 -0.147 0.000 2.046 186 L HA -0.168 4.163 4.340 -0.016 0.000 0.208 186 L C 2.162 178.848 176.870 -0.306 0.000 1.077 186 L CA 1.970 56.657 54.840 -0.254 0.000 0.747 186 L CB -1.159 40.897 42.059 -0.004 0.000 0.896 186 L HN 0.151 nan 8.230 nan 0.000 0.432 187 E N -1.026 119.068 120.200 -0.178 0.000 2.152 187 E HA -0.119 4.222 4.350 -0.016 0.000 0.192 187 E C 2.061 178.439 176.600 -0.369 0.000 0.983 187 E CA 1.390 57.690 56.400 -0.166 0.000 0.818 187 E CB -0.259 29.445 29.700 0.007 0.000 0.758 187 E HN 0.515 nan 8.360 nan 0.000 0.467 188 T N -0.398 113.942 114.554 -0.358 0.000 2.737 188 T HA -0.102 4.238 4.350 -0.016 0.000 0.265 188 T C 1.919 176.224 174.700 -0.659 0.000 1.038 188 T CA 1.338 63.151 62.100 -0.479 0.000 1.144 188 T CB -0.340 68.484 68.868 -0.074 0.000 0.866 188 T HN -0.009 nan 8.240 nan 0.000 0.434 189 V N 1.416 120.875 119.914 -0.758 0.000 2.295 189 V HA -0.178 3.932 4.120 -0.016 0.000 0.246 189 V C 2.456 178.169 176.094 -0.635 0.000 1.049 189 V CA 1.641 63.437 62.300 -0.841 0.000 1.024 189 V CB -0.473 30.670 31.823 -1.134 0.000 0.648 189 V HN 0.454 nan 8.190 nan 0.000 0.447 190 K N 0.077 120.184 120.400 -0.489 0.000 2.063 190 K HA -0.159 4.151 4.320 -0.016 0.000 0.208 190 K C 1.999 178.380 176.600 -0.366 0.000 1.048 190 K CA 1.639 57.715 56.287 -0.351 0.000 0.928 190 K CB -0.248 32.105 32.500 -0.244 0.000 0.713 190 K HN 0.460 nan 8.250 nan 0.000 0.442 191 N N 0.326 118.743 118.700 -0.472 0.000 2.300 191 N HA -0.044 4.686 4.740 -0.016 0.000 0.179 191 N C 1.659 176.839 175.510 -0.550 0.000 1.016 191 N CA 0.850 53.657 53.050 -0.406 0.000 0.876 191 N CB 0.083 38.266 38.487 -0.506 0.000 0.979 191 N HN 0.139 nan 8.380 nan 0.000 0.432 192 A N 1.751 123.982 122.820 -0.981 0.000 2.070 192 A HA -0.085 4.225 4.320 -0.016 0.000 0.220 192 A C 2.073 179.158 177.584 -0.831 0.000 1.159 192 A CA 0.724 51.774 52.037 -1.645 0.000 0.656 192 A CB -0.343 17.669 19.000 -1.646 0.000 0.800 192 A HN 0.233 nan 8.150 nan 0.000 0.453 193 R N -0.603 119.575 120.500 -0.537 0.000 2.200 193 R HA -0.101 4.229 4.340 -0.016 0.000 0.234 193 R C 1.349 177.569 176.300 -0.132 0.000 1.127 193 R CA 1.427 57.347 56.100 -0.299 0.000 0.989 193 R CB -0.180 29.971 30.300 -0.248 0.000 0.869 193 R HN 0.484 nan 8.270 nan 0.000 0.459 194 R N -1.074 119.384 120.500 -0.071 0.000 2.472 194 R HA 0.066 4.396 4.340 -0.016 0.000 0.279 194 R C -0.467 176.001 176.300 0.281 0.000 0.953 194 R CA -0.491 55.663 56.100 0.089 0.000 1.088 194 R CB 0.360 30.715 30.300 0.091 0.000 1.197 194 R HN 0.010 nan 8.270 nan 0.000 0.536 195 W N 2.438 123.803 121.300 0.108 0.000 2.170 195 W HA 0.059 4.713 4.660 -0.010 0.000 0.342 195 W C 1.219 177.823 176.519 0.142 0.000 1.294 195 W CA -0.283 57.172 57.345 0.184 0.000 1.246 195 W CB 0.259 29.870 29.460 0.252 0.000 1.156 195 W HN -0.034 nan 8.180 nan 0.000 0.572 196 T N -0.708 114.075 114.554 0.382 0.000 2.858 196 T HA 0.458 4.798 4.350 -0.016 0.000 0.285 196 T C 0.942 175.792 174.700 0.249 0.000 1.052 196 T CA -0.981 61.267 62.100 0.247 0.000 1.009 196 T CB 1.625 70.600 68.868 0.177 0.000 1.241 196 T HN 0.524 nan 8.240 nan 0.000 0.542 197 R N 0.052 120.655 120.500 0.172 0.000 2.339 197 R HA 0.152 4.482 4.340 -0.016 0.000 0.199 197 R C 1.161 177.572 176.300 0.185 0.000 1.018 197 R CA 0.389 56.587 56.100 0.165 0.000 1.036 197 R CB -0.218 30.143 30.300 0.102 0.000 0.899 197 R HN 0.533 nan 8.270 nan 0.000 0.473 198 R N 0.421 121.017 120.500 0.161 0.000 2.472 198 R HA 0.155 4.485 4.340 -0.016 0.000 0.279 198 R C -0.364 175.977 176.300 0.068 0.000 0.953 198 R CA -0.096 56.066 56.100 0.104 0.000 1.088 198 R CB 1.125 31.468 30.300 0.072 0.000 1.197 198 R HN 0.035 nan 8.270 nan 0.000 0.536 199 T N 1.553 116.178 114.554 0.119 0.000 2.870 199 T HA 0.168 4.508 4.350 -0.016 0.000 0.300 199 T C -0.087 174.439 174.700 -0.290 0.000 0.989 199 T CA 0.248 62.337 62.100 -0.019 0.000 1.139 199 T CB 1.581 70.486 68.868 0.062 0.000 0.920 199 T HN -0.184 nan 8.240 nan 0.000 0.537 200 V N 5.871 125.625 119.914 -0.267 0.000 2.378 200 V HA 0.422 4.532 4.120 -0.016 0.000 0.288 200 V C -0.001 175.879 176.094 -0.357 0.000 1.016 200 V CA -0.740 61.362 62.300 -0.329 0.000 0.840 200 V CB 1.322 33.002 31.823 -0.237 0.000 0.994 200 V HN 0.775 nan 8.190 nan 0.000 0.431 201 I N 4.142 124.406 120.570 -0.511 0.000 2.307 201 I HA 0.358 4.519 4.170 -0.016 0.000 0.289 201 I C -0.365 175.478 176.117 -0.457 0.000 1.021 201 I CA -0.095 60.845 61.300 -0.600 0.000 1.224 201 I CB 1.288 38.783 38.000 -0.842 0.000 1.376 201 I HN 0.501 nan 8.210 nan 0.000 0.470 202 D N 6.702 126.920 120.400 -0.305 0.000 2.479 202 D HA 0.186 4.817 4.640 -0.016 0.000 0.247 202 D C 1.004 177.296 176.300 -0.012 0.000 1.119 202 D CA -0.352 53.560 54.000 -0.146 0.000 0.922 202 D CB 1.405 42.152 40.800 -0.088 0.000 1.014 202 D HN 0.243 nan 8.370 nan 0.000 0.510 203 V N 3.210 123.082 119.914 -0.071 0.000 2.282 203 V HA -0.293 3.818 4.120 -0.016 0.000 0.249 203 V C 2.510 178.719 176.094 0.191 0.000 1.057 203 V CA 2.342 64.725 62.300 0.137 0.000 1.032 203 V CB -0.773 30.986 31.823 -0.106 0.000 0.645 203 V HN 0.604 nan 8.190 nan 0.000 0.447 204 A N -0.819 122.035 122.820 0.057 0.000 1.968 204 A HA -0.139 4.171 4.320 -0.016 0.000 0.217 204 A C 2.209 179.863 177.584 0.117 0.000 1.169 204 A CA 1.458 53.568 52.037 0.121 0.000 0.638 204 A CB -0.317 18.696 19.000 0.022 0.000 0.812 204 A HN 0.556 nan 8.150 nan 0.000 0.446 205 K N -1.303 119.146 120.400 0.082 0.000 2.404 205 K HA 0.199 4.509 4.320 -0.016 0.000 0.194 205 K C 0.928 177.581 176.600 0.089 0.000 1.023 205 K CA 0.436 56.764 56.287 0.068 0.000 1.094 205 K CB 0.040 32.559 32.500 0.032 0.000 0.841 205 K HN 0.585 nan 8.250 nan 0.000 0.523 206 G N 2.818 111.705 108.800 0.146 0.000 2.225 206 G HA2 -0.312 3.638 3.960 -0.016 0.000 0.267 206 G HA3 -0.312 3.638 3.960 -0.016 0.000 0.267 206 G C -0.275 174.704 174.900 0.133 0.000 1.024 206 G CA 0.735 45.882 45.100 0.078 0.000 0.784 206 G HN 0.466 nan 8.290 nan 0.000 0.507 207 E N -0.713 119.663 120.200 0.293 0.000 2.248 207 E HA 0.618 4.958 4.350 -0.016 0.000 0.267 207 E C -0.532 176.202 176.600 0.223 0.000 0.877 207 E CA -0.921 55.596 56.400 0.196 0.000 0.759 207 E CB 2.143 31.890 29.700 0.078 0.000 1.182 207 E HN 0.147 nan 8.360 nan 0.000 0.418 208 V N 4.993 125.026 119.914 0.199 0.000 2.459 208 V HA 0.596 4.707 4.120 -0.016 0.000 0.295 208 V C 0.020 176.138 176.094 0.041 0.000 1.029 208 V CA -0.492 61.862 62.300 0.090 0.000 0.874 208 V CB 1.253 33.189 31.823 0.187 0.000 0.985 208 V HN 0.774 nan 8.190 nan 0.000 0.438 209 R N 3.487 123.972 120.500 -0.024 0.000 2.906 209 R HA 0.709 5.039 4.340 -0.016 0.000 0.258 209 R C -1.198 175.080 176.300 -0.038 0.000 1.156 209 R CA -1.205 54.882 56.100 -0.022 0.000 0.996 209 R CB 1.773 32.048 30.300 -0.043 0.000 1.259 209 R HN 0.345 nan 8.270 nan 0.000 0.462 210 K N -0.338 120.045 120.400 -0.028 0.000 2.123 210 K HA 0.554 4.864 4.320 -0.016 0.000 0.259 210 K C -0.495 176.073 176.600 -0.053 0.000 0.960 210 K CA -0.516 55.757 56.287 -0.024 0.000 0.872 210 K CB 2.015 34.516 32.500 0.002 0.000 1.079 210 K HN 0.798 nan 8.250 nan 0.000 0.440 211 G N 0.395 109.166 108.800 -0.048 0.000 2.947 211 G HA2 0.100 4.050 3.960 -0.016 0.000 0.293 211 G HA3 0.100 4.050 3.960 -0.016 0.000 0.293 211 G C -0.081 174.808 174.900 -0.020 0.000 1.243 211 G CA -0.307 44.754 45.100 -0.065 0.000 0.802 211 G HN 0.433 nan 8.290 nan 0.000 0.560 212 E N 0.154 120.345 120.200 -0.014 0.000 2.170 212 E HA 0.116 4.457 4.350 -0.016 0.000 0.191 212 E C 0.086 176.720 176.600 0.056 0.000 0.981 212 E CA 1.050 57.462 56.400 0.021 0.000 0.830 212 E CB 0.339 30.051 29.700 0.020 0.000 0.775 212 E HN 0.529 nan 8.360 nan 0.000 0.470 213 E N -0.962 119.288 120.200 0.083 0.000 2.429 213 E HA 0.291 4.631 4.350 -0.016 0.000 0.276 213 E C -1.068 175.626 176.600 0.157 0.000 0.953 213 E CA -0.854 55.623 56.400 0.129 0.000 0.787 213 E CB 0.899 30.685 29.700 0.142 0.000 1.307 213 E HN -0.108 nan 8.360 nan 0.000 0.458 214 F N 1.905 121.862 119.950 0.011 0.000 2.578 214 F HA 0.376 4.894 4.527 -0.016 0.000 0.381 214 F C -0.876 174.915 175.800 -0.014 0.000 1.069 214 F CA 0.275 58.248 58.000 -0.045 0.000 1.231 214 F CB 0.132 39.074 39.000 -0.097 0.000 1.086 214 F HN 0.390 nan 8.300 nan 0.000 0.564 215 F N 6.261 125.750 119.950 -0.768 0.000 2.607 215 F HA 0.507 5.024 4.527 -0.017 0.000 0.322 215 F C -1.738 173.646 175.800 -0.692 0.000 1.176 215 F CA -0.914 56.770 58.000 -0.526 0.000 0.977 215 F CB 1.312 40.129 39.000 -0.306 0.000 1.242 215 F HN 0.110 nan 8.300 nan 0.000 0.465 216 V N 6.712 126.359 119.914 -0.444 0.000 2.334 216 V HA 0.298 4.409 4.120 -0.016 0.000 0.281 216 V C -0.369 175.615 176.094 -0.182 0.000 1.016 216 V CA -0.799 61.271 62.300 -0.383 0.000 0.832 216 V CB 1.234 32.794 31.823 -0.438 0.000 0.999 216 V HN 0.509 nan 8.190 nan 0.000 0.439 217 V N 4.005 123.884 119.914 -0.058 0.000 2.470 217 V HA 0.128 4.238 4.120 -0.016 0.000 0.276 217 V C 0.586 176.614 176.094 -0.110 0.000 1.040 217 V CA -0.299 62.034 62.300 0.055 0.000 1.008 217 V CB 1.160 32.983 31.823 -0.000 0.000 0.990 217 V HN 0.845 nan 8.190 nan 0.000 0.477 218 D N 8.443 128.800 120.400 -0.071 0.000 2.412 218 D HA 0.063 4.693 4.640 -0.016 0.000 0.257 218 D C -1.089 175.096 176.300 -0.192 0.000 1.217 218 D CA -1.678 52.255 54.000 -0.111 0.000 0.897 218 D CB 1.665 42.484 40.800 0.032 0.000 1.132 218 D HN 0.300 nan 8.370 nan 0.000 0.493 219 P HA -0.108 nan 4.420 nan 0.000 0.225 219 P C 1.170 178.264 177.300 -0.343 0.000 1.148 219 P CA 0.408 63.188 63.100 -0.534 0.000 0.779 219 P CB 0.453 31.358 31.700 -1.325 0.000 0.780 220 V N -0.655 119.144 119.914 -0.193 0.000 3.354 220 V HA 0.096 4.206 4.120 -0.016 0.000 0.258 220 V C 0.657 176.721 176.094 -0.050 0.000 1.159 220 V CA 0.971 63.244 62.300 -0.044 0.000 1.125 220 V CB -0.574 31.325 31.823 0.126 0.000 0.774 220 V HN 0.114 nan 8.190 nan 0.000 0.464 221 D N -0.080 120.304 120.400 -0.027 0.000 2.354 221 D HA 0.088 4.718 4.640 -0.016 0.000 0.230 221 D C 1.055 177.358 176.300 0.005 0.000 1.361 221 D CA -0.177 53.815 54.000 -0.013 0.000 0.992 221 D CB 1.299 42.109 40.800 0.016 0.000 1.409 221 D HN 0.447 nan 8.370 nan 0.000 0.573 222 E N 2.104 122.299 120.200 -0.009 0.000 2.333 222 E HA -0.178 4.163 4.350 -0.016 0.000 0.198 222 E C 0.709 177.344 176.600 0.057 0.000 1.007 222 E CA 0.614 57.014 56.400 -0.000 0.000 0.845 222 E CB 0.219 29.898 29.700 -0.035 0.000 0.766 222 E HN 0.030 nan 8.360 nan 0.000 0.507 223 K N 0.880 121.321 120.400 0.070 0.000 2.418 223 K HA 0.055 4.365 4.320 -0.016 0.000 0.195 223 K C 0.624 177.355 176.600 0.218 0.000 1.035 223 K CA 0.289 56.654 56.287 0.130 0.000 1.003 223 K CB -0.068 32.473 32.500 0.068 0.000 0.793 223 K HN 0.025 nan 8.250 nan 0.000 0.494 224 R N 2.074 122.659 120.500 0.142 0.000 2.221 224 R HA 0.123 4.453 4.340 -0.016 0.000 0.327 224 R C -0.638 175.595 176.300 -0.111 0.000 1.033 224 R CA -0.240 55.883 56.100 0.038 0.000 0.887 224 R CB 0.119 30.447 30.300 0.047 0.000 1.057 224 R HN -0.184 nan 8.270 nan 0.000 0.455 225 N N 4.262 122.665 118.700 -0.495 0.000 2.439 225 N HA 0.049 4.779 4.740 -0.016 0.000 0.243 225 N C 0.323 175.563 175.510 -0.449 0.000 1.088 225 N CA -0.207 52.251 53.050 -0.986 0.000 0.940 225 N CB 0.979 38.533 38.487 -1.555 0.000 1.180 225 N HN 0.489 nan 8.380 nan 0.000 0.505 226 V N 2.778 122.506 119.914 -0.311 0.000 2.568 226 V HA -0.168 3.943 4.120 -0.016 0.000 0.253 226 V C 1.762 177.749 176.094 -0.178 0.000 1.072 226 V CA 2.053 64.257 62.300 -0.160 0.000 1.084 226 V CB -0.811 30.912 31.823 -0.168 0.000 0.676 226 V HN 0.762 nan 8.190 nan 0.000 0.469 227 A N -0.501 122.161 122.820 -0.262 0.000 2.411 227 A HA 0.567 4.878 4.320 -0.016 0.000 0.251 227 A C 2.104 179.573 177.584 -0.193 0.000 1.317 227 A CA 0.696 52.607 52.037 -0.210 0.000 0.904 227 A CB -0.365 18.571 19.000 -0.107 0.000 0.993 227 A HN 0.449 nan 8.150 nan 0.000 0.504 228 A N 0.903 123.595 122.820 -0.214 0.000 1.948 228 A HA -0.220 4.090 4.320 -0.016 0.000 0.220 228 A C 1.683 179.207 177.584 -0.101 0.000 1.177 228 A CA 2.049 53.985 52.037 -0.168 0.000 0.636 228 A CB -0.385 18.532 19.000 -0.139 0.000 0.815 228 A HN 0.513 nan 8.150 nan 0.000 0.449 229 N N -1.156 117.485 118.700 -0.099 0.000 2.336 229 N HA 0.124 4.854 4.740 -0.016 0.000 0.189 229 N C 0.020 175.450 175.510 -0.134 0.000 1.113 229 N CA -0.109 52.893 53.050 -0.080 0.000 0.858 229 N CB -0.166 38.288 38.487 -0.055 0.000 0.970 229 N HN 0.438 nan 8.380 nan 0.000 0.471 230 L N 1.747 122.865 121.223 -0.176 0.000 2.418 230 L HA 0.176 4.506 4.340 -0.016 0.000 0.274 230 L C 0.506 177.278 176.870 -0.165 0.000 1.135 230 L CA -0.387 54.312 54.840 -0.234 0.000 0.870 230 L CB 0.052 41.866 42.059 -0.409 0.000 1.154 230 L HN 0.106 nan 8.230 nan 0.000 0.462 231 S N 4.273 119.890 115.700 -0.139 0.000 2.593 231 S HA 0.122 4.583 4.470 -0.016 0.000 0.269 231 S C 1.091 175.644 174.600 -0.079 0.000 1.334 231 S CA -0.302 57.840 58.200 -0.096 0.000 1.015 231 S CB 0.809 63.953 63.200 -0.092 0.000 0.912 231 S HN 0.793 nan 8.310 nan 0.000 0.541 232 L N 0.795 121.991 121.223 -0.046 0.000 2.042 232 L HA -0.088 4.242 4.340 -0.016 0.000 0.210 232 L C 1.618 178.477 176.870 -0.019 0.000 1.076 232 L CA 2.090 56.911 54.840 -0.031 0.000 0.749 232 L CB -1.096 40.961 42.059 -0.002 0.000 0.893 232 L HN 0.745 nan 8.230 nan 0.000 0.432 233 D N -0.653 119.738 120.400 -0.015 0.000 2.183 233 D HA -0.117 4.513 4.640 -0.016 0.000 0.203 233 D C 1.829 178.140 176.300 0.018 0.000 0.969 233 D CA 0.810 54.808 54.000 -0.003 0.000 0.842 233 D CB -0.226 40.564 40.800 -0.016 0.000 0.957 233 D HN 0.421 nan 8.370 nan 0.000 0.484 234 N N 0.488 119.197 118.700 0.015 0.000 2.270 234 N HA -0.072 4.659 4.740 -0.016 0.000 0.181 234 N C 1.852 177.460 175.510 0.164 0.000 1.016 234 N CA 0.120 53.216 53.050 0.078 0.000 0.870 234 N CB -0.231 38.289 38.487 0.056 0.000 0.979 234 N HN 0.166 nan 8.380 nan 0.000 0.431 235 L N 1.322 122.581 121.223 0.060 0.000 1.989 235 L HA -0.087 4.243 4.340 -0.016 0.000 0.211 235 L C 2.098 179.074 176.870 0.176 0.000 1.071 235 L CA 1.782 56.668 54.840 0.076 0.000 0.749 235 L CB -0.984 40.958 42.059 -0.195 0.000 0.890 235 L HN 0.122 nan 8.230 nan 0.000 0.431 236 A N -0.345 122.534 122.820 0.099 0.000 1.892 236 A HA -0.273 4.037 4.320 -0.016 0.000 0.218 236 A C 2.430 180.097 177.584 0.138 0.000 1.188 236 A CA 2.176 54.275 52.037 0.103 0.000 0.631 236 A CB -0.661 18.371 19.000 0.054 0.000 0.822 236 A HN 0.548 nan 8.150 nan 0.000 0.447 237 R N -2.226 118.356 120.500 0.137 0.000 2.096 237 R HA -0.098 4.232 4.340 -0.016 0.000 0.235 237 R C 2.003 178.437 176.300 0.223 0.000 1.127 237 R CA 1.515 57.701 56.100 0.144 0.000 0.968 237 R CB -0.444 29.917 30.300 0.101 0.000 0.861 237 R HN 0.607 nan 8.270 nan 0.000 0.440 238 F N 1.009 121.039 119.950 0.134 0.000 2.113 238 F HA -0.163 4.358 4.527 -0.011 0.000 0.297 238 F C 2.007 177.858 175.800 0.084 0.000 1.103 238 F CA 1.134 59.215 58.000 0.134 0.000 1.248 238 F CB -0.371 38.768 39.000 0.231 0.000 0.999 238 F HN -0.294 nan 8.300 nan 0.000 0.475 239 V N 0.070 119.988 119.914 0.006 0.000 2.332 239 V HA -0.365 3.745 4.120 -0.016 0.000 0.248 239 V C 2.372 178.387 176.094 -0.131 0.000 1.055 239 V CA 2.504 64.715 62.300 -0.149 0.000 1.038 239 V CB -1.104 30.747 31.823 0.047 0.000 0.651 239 V HN 0.518 nan 8.190 nan 0.000 0.450 240 H N -0.463 118.564 119.070 -0.072 0.000 2.357 240 H HA -0.074 4.474 4.556 -0.014 0.000 0.301 240 H C 2.090 177.402 175.328 -0.028 0.000 1.082 240 H CA 1.700 57.725 56.048 -0.039 0.000 1.342 240 H CB -0.119 29.645 29.762 0.002 0.000 1.389 240 H HN 0.318 nan 8.280 nan 0.000 0.511 241 L N -0.860 120.402 121.223 0.066 0.000 2.046 241 L HA -0.235 4.095 4.340 -0.016 0.000 0.208 241 L C 2.592 179.481 176.870 0.032 0.000 1.077 241 L CA 1.106 56.022 54.840 0.126 0.000 0.747 241 L CB -0.395 41.745 42.059 0.135 0.000 0.896 241 L HN 0.481 nan 8.230 nan 0.000 0.432 242 C N -0.442 118.701 119.300 -0.262 0.000 2.429 242 C HA -0.144 4.306 4.460 -0.016 0.000 0.277 242 C C 2.895 177.718 174.990 -0.279 0.000 1.262 242 C CA 0.667 59.437 59.018 -0.412 0.000 1.733 242 C CB -0.977 26.301 27.740 -0.769 0.000 2.010 242 C HN 0.441 nan 8.230 nan 0.000 0.483 243 R N 0.648 120.982 120.500 -0.276 0.000 2.075 243 R HA -0.107 4.223 4.340 -0.016 0.000 0.232 243 R C 2.135 178.309 176.300 -0.209 0.000 1.126 243 R CA 1.293 57.244 56.100 -0.247 0.000 0.963 243 R CB -0.307 29.833 30.300 -0.268 0.000 0.858 243 R HN 0.651 nan 8.270 nan 0.000 0.435 244 E N -0.019 120.064 120.200 -0.195 0.000 2.077 244 E HA -0.204 4.136 4.350 -0.016 0.000 0.193 244 E C 1.706 178.276 176.600 -0.050 0.000 0.989 244 E CA 1.088 57.459 56.400 -0.048 0.000 0.800 244 E CB -0.155 29.635 29.700 0.149 0.000 0.746 244 E HN 0.199 nan 8.360 nan 0.000 0.452 245 F N 1.273 120.994 119.950 -0.382 0.000 2.095 245 F HA -0.240 4.289 4.527 0.003 0.000 0.298 245 F C 2.181 177.746 175.800 -0.391 0.000 1.104 245 F CA 1.343 58.895 58.000 -0.746 0.000 1.232 245 F CB -0.025 38.519 39.000 -0.759 0.000 0.987 245 F HN -0.037 nan 8.300 nan 0.000 0.475 246 M N 0.031 119.473 119.600 -0.263 0.000 2.213 246 M HA -0.181 4.289 4.480 -0.016 0.000 0.263 246 M C 2.153 178.299 176.300 -0.258 0.000 1.062 246 M CA 1.364 56.502 55.300 -0.271 0.000 1.105 246 M CB -1.444 31.049 32.600 -0.178 0.000 1.385 246 M HN 0.311 nan 8.290 nan 0.000 0.417 247 E N -0.322 119.756 120.200 -0.205 0.000 2.152 247 E HA 0.044 4.384 4.350 -0.016 0.000 0.192 247 E C -0.087 176.426 176.600 -0.144 0.000 0.983 247 E CA 0.774 57.087 56.400 -0.146 0.000 0.818 247 E CB 0.309 29.947 29.700 -0.102 0.000 0.758 247 E HN 0.364 nan 8.360 nan 0.000 0.467 248 A N 1.611 124.321 122.820 -0.183 0.000 3.124 248 A HA 0.295 4.605 4.320 -0.016 0.000 0.295 248 A C -2.759 174.697 177.584 -0.214 0.000 1.199 248 A CA -1.125 50.834 52.037 -0.130 0.000 0.845 248 A CB 0.416 19.409 19.000 -0.012 0.000 1.381 248 A HN -0.055 nan 8.150 nan 0.000 0.537 249 P HA 0.352 nan 4.420 nan 0.000 0.268 249 P C 0.027 177.228 177.300 -0.166 0.000 1.205 249 P CA 0.477 63.104 63.100 -0.790 0.000 0.771 249 P CB 1.343 32.534 31.700 -0.849 0.000 0.858 250 S N 1.461 117.261 115.700 0.166 0.000 2.547 250 S HA 0.262 4.722 4.470 -0.016 0.000 0.270 250 S C 0.401 175.370 174.600 0.616 0.000 1.150 250 S CA -0.597 57.835 58.200 0.387 0.000 0.850 250 S CB 0.784 64.227 63.200 0.405 0.000 1.118 250 S HN 0.206 nan 8.310 nan 0.000 0.461 251 L N 4.208 125.679 121.223 0.413 0.000 2.275 251 L HA 0.229 4.560 4.340 -0.016 0.000 0.215 251 L C 2.288 179.420 176.870 0.436 0.000 1.119 251 L CA 2.501 57.596 54.840 0.424 0.000 0.790 251 L CB -0.885 41.296 42.059 0.203 0.000 0.919 251 L HN 0.940 nan 8.230 nan 0.000 0.443 252 G N -1.115 107.870 108.800 0.309 0.000 2.485 252 G HA2 -0.323 3.628 3.960 -0.016 0.000 0.221 252 G HA3 -0.323 3.628 3.960 -0.016 0.000 0.221 252 G C 1.324 176.258 174.900 0.056 0.000 1.115 252 G CA 0.835 46.009 45.100 0.123 0.000 0.751 252 G HN 0.430 nan 8.290 nan 0.000 0.567 253 F N -0.588 119.442 119.950 0.134 0.000 2.604 253 F HA 0.232 4.742 4.527 -0.029 0.000 0.298 253 F C 1.383 176.950 175.800 -0.388 0.000 1.131 253 F CA 0.336 58.260 58.000 -0.126 0.000 1.457 253 F CB -0.017 38.980 39.000 -0.004 0.000 1.095 253 F HN 0.091 nan 8.300 nan 0.000 0.574 254 F N -0.410 119.647 119.950 0.178 0.000 2.653 254 F HA 0.248 4.763 4.527 -0.021 0.000 0.304 254 F C 0.298 176.109 175.800 0.017 0.000 1.092 254 F CA -0.180 57.865 58.000 0.075 0.000 1.279 254 F CB 0.025 39.068 39.000 0.071 0.000 1.044 254 F HN -0.387 nan 8.300 nan 0.000 0.564 255 K N 1.896 122.370 120.400 0.124 0.000 2.463 255 K HA 0.336 4.646 4.320 -0.016 0.000 0.255 255 K C -2.605 173.991 176.600 -0.008 0.000 0.942 255 K CA -2.060 54.266 56.287 0.065 0.000 0.814 255 K CB 1.557 34.099 32.500 0.070 0.000 1.122 255 K HN -0.239 nan 8.250 nan 0.000 0.425 256 P HA 0.032 nan 4.420 nan 0.000 0.271 256 P C -0.952 176.326 177.300 -0.038 0.000 1.216 256 P CA -0.208 62.873 63.100 -0.031 0.000 0.776 256 P CB 0.705 32.404 31.700 -0.002 0.000 0.881 257 K N 1.977 122.330 120.400 -0.077 0.000 2.401 257 K HA 0.064 4.375 4.320 -0.016 0.000 0.278 257 K C 0.683 177.253 176.600 -0.051 0.000 1.018 257 K CA -0.191 56.028 56.287 -0.113 0.000 0.981 257 K CB -0.027 32.380 32.500 -0.154 0.000 0.933 257 K HN 0.654 nan 8.250 nan 0.000 0.477 258 H N 2.825 121.877 119.070 -0.029 0.000 2.722 258 H HA 0.205 4.753 4.556 -0.014 0.000 0.328 258 H C -2.268 173.044 175.328 -0.027 0.000 1.067 258 H CA -2.254 53.781 56.048 -0.022 0.000 1.447 258 H CB -0.141 29.612 29.762 -0.015 0.000 1.469 258 H HN 0.345 nan 8.280 nan 0.000 0.544 259 P HA -0.103 nan 4.420 nan 0.000 0.270 259 P C 0.842 178.213 177.300 0.119 0.000 1.227 259 P CA -0.553 62.602 63.100 0.092 0.000 0.788 259 P CB 1.043 32.777 31.700 0.057 0.000 0.926 260 L N 0.618 121.860 121.223 0.032 0.000 2.275 260 L HA -0.126 4.204 4.340 -0.016 0.000 0.215 260 L C 1.070 177.958 176.870 0.030 0.000 1.119 260 L CA 1.362 56.211 54.840 0.015 0.000 0.790 260 L CB -1.493 40.550 42.059 -0.027 0.000 0.919 260 L HN 0.717 nan 8.230 nan 0.000 0.443 261 E N -0.681 119.534 120.200 0.025 0.000 2.183 261 E HA -0.314 4.026 4.350 -0.016 0.000 0.196 261 E C 0.260 176.853 176.600 -0.011 0.000 1.364 261 E CA 0.296 56.702 56.400 0.008 0.000 0.700 261 E CB -2.315 27.395 29.700 0.017 0.000 1.106 261 E HN 0.508 nan 8.360 nan 0.000 0.347 262 I N 0.899 121.449 120.570 -0.034 0.000 2.662 262 I HA 0.094 4.254 4.170 -0.016 0.000 0.291 262 I C 0.623 176.701 176.117 -0.064 0.000 1.046 262 I CA -0.466 60.800 61.300 -0.057 0.000 1.361 262 I CB 0.691 38.637 38.000 -0.090 0.000 1.429 262 I HN 0.207 nan 8.210 nan 0.000 0.558 263 E N 7.436 127.598 120.200 -0.065 0.000 2.301 263 E HA 0.219 4.559 4.350 -0.016 0.000 0.275 263 E C -1.924 174.620 176.600 -0.094 0.000 1.030 263 E CA -1.328 55.039 56.400 -0.055 0.000 0.852 263 E CB 0.416 30.095 29.700 -0.035 0.000 1.060 263 E HN 0.378 nan 8.360 nan 0.000 0.401 264 P HA -0.255 nan 4.420 nan 0.000 0.217 264 P C 1.103 178.351 177.300 -0.086 0.000 1.151 264 P CA 1.218 64.270 63.100 -0.079 0.000 0.849 264 P CB 0.331 32.079 31.700 0.079 0.000 0.787 265 E N 0.118 120.299 120.200 -0.031 0.000 2.077 265 E HA -0.212 4.128 4.350 -0.016 0.000 0.193 265 E C 2.198 178.765 176.600 -0.055 0.000 0.989 265 E CA 1.394 57.785 56.400 -0.014 0.000 0.800 265 E CB -0.639 29.062 29.700 0.002 0.000 0.746 265 E HN 0.016 nan 8.360 nan 0.000 0.452 266 R N -0.578 119.870 120.500 -0.085 0.000 2.092 266 R HA -0.085 4.246 4.340 -0.016 0.000 0.231 266 R C 2.212 178.427 176.300 -0.141 0.000 1.119 266 R CA 1.182 57.228 56.100 -0.090 0.000 0.970 266 R CB -0.327 29.926 30.300 -0.080 0.000 0.864 266 R HN 0.301 nan 8.270 nan 0.000 0.440 267 L N 1.414 122.478 121.223 -0.265 0.000 2.046 267 L HA -0.133 4.197 4.340 -0.016 0.000 0.208 267 L C 2.457 179.121 176.870 -0.344 0.000 1.077 267 L CA 1.700 56.282 54.840 -0.430 0.000 0.747 267 L CB -0.683 40.861 42.059 -0.859 0.000 0.896 267 L HN 0.128 nan 8.230 nan 0.000 0.432 268 R N -0.434 119.930 120.500 -0.226 0.000 2.103 268 R HA -0.258 4.072 4.340 -0.016 0.000 0.242 268 R C 2.393 178.732 176.300 0.065 0.000 1.142 268 R CA 2.095 58.261 56.100 0.112 0.000 0.960 268 R CB -0.161 30.251 30.300 0.186 0.000 0.858 268 R HN 0.304 nan 8.270 nan 0.000 0.439 269 K N 0.244 120.649 120.400 0.007 0.000 2.057 269 K HA -0.085 4.225 4.320 -0.016 0.000 0.207 269 K C 2.085 178.688 176.600 0.006 0.000 1.049 269 K CA 1.425 57.718 56.287 0.010 0.000 0.931 269 K CB -0.076 32.420 32.500 -0.007 0.000 0.714 269 K HN 0.176 nan 8.250 nan 0.000 0.440 270 I N 0.200 120.757 120.570 -0.021 0.000 2.179 270 I HA -0.289 3.871 4.170 -0.016 0.000 0.242 270 I C 2.010 178.138 176.117 0.018 0.000 1.088 270 I CA 1.017 62.309 61.300 -0.015 0.000 1.357 270 I CB -0.140 37.832 38.000 -0.047 0.000 1.051 270 I HN -0.004 nan 8.210 nan 0.000 0.409 271 V N 0.764 120.705 119.914 0.044 0.000 2.407 271 V HA -0.305 3.805 4.120 -0.016 0.000 0.248 271 V C 2.461 178.608 176.094 0.087 0.000 1.055 271 V CA 2.177 64.535 62.300 0.096 0.000 1.049 271 V CB -0.749 31.191 31.823 0.195 0.000 0.662 271 V HN 0.535 nan 8.190 nan 0.000 0.455 272 E N 0.507 120.753 120.200 0.078 0.000 2.051 272 E HA -0.311 4.029 4.350 -0.016 0.000 0.192 272 E C 2.279 178.907 176.600 0.047 0.000 0.991 272 E CA 1.787 58.225 56.400 0.063 0.000 0.799 272 E CB -0.228 29.506 29.700 0.057 0.000 0.748 272 E HN 0.728 nan 8.360 nan 0.000 0.449 273 E N 0.338 120.559 120.200 0.036 0.000 2.085 273 E HA -0.249 4.091 4.350 -0.016 0.000 0.194 273 E C 2.230 178.849 176.600 0.032 0.000 0.994 273 E CA 1.266 57.683 56.400 0.028 0.000 0.801 273 E CB 0.005 29.716 29.700 0.018 0.000 0.743 273 E HN 0.227 nan 8.360 nan 0.000 0.453 274 R N -0.970 119.553 120.500 0.037 0.000 2.115 274 R HA -0.008 4.323 4.340 -0.016 0.000 0.226 274 R C 1.607 177.936 176.300 0.049 0.000 1.100 274 R CA 0.711 56.836 56.100 0.041 0.000 0.980 274 R CB -0.085 30.242 30.300 0.045 0.000 0.875 274 R HN 0.384 nan 8.270 nan 0.000 0.445 275 G N 1.237 110.071 108.800 0.056 0.000 2.147 275 G HA2 -0.297 3.653 3.960 -0.016 0.000 0.244 275 G HA3 -0.297 3.653 3.960 -0.016 0.000 0.244 275 G C 0.230 175.173 174.900 0.072 0.000 1.005 275 G CA 0.559 45.695 45.100 0.060 0.000 0.713 275 G HN 0.473 nan 8.290 nan 0.000 0.515 276 T N -2.159 112.445 114.554 0.084 0.000 2.897 276 T HA 0.811 5.151 4.350 -0.016 0.000 0.278 276 T C 0.352 175.126 174.700 0.124 0.000 0.981 276 T CA 0.117 62.278 62.100 0.102 0.000 0.973 276 T CB 2.256 71.185 68.868 0.101 0.000 1.092 276 T HN 1.653 nan 8.240 nan 0.000 0.543 277 A N 1.001 123.914 122.820 0.154 0.000 2.260 277 A HA 0.649 4.959 4.320 -0.016 0.000 0.308 277 A C -0.465 177.285 177.584 0.277 0.000 1.254 277 A CA -0.719 51.443 52.037 0.208 0.000 0.874 277 A CB 0.263 19.385 19.000 0.205 0.000 1.153 277 A HN 0.753 nan 8.150 nan 0.000 0.527 278 V N 3.972 124.046 119.914 0.267 0.000 2.487 278 V HA 0.747 4.857 4.120 -0.016 0.000 0.298 278 V C -0.621 175.646 176.094 0.289 0.000 1.028 278 V CA -0.238 62.186 62.300 0.207 0.000 0.860 278 V CB 0.583 32.516 31.823 0.185 0.000 0.991 278 V HN 0.930 nan 8.190 nan 0.000 0.427 279 F N 2.540 122.565 119.950 0.124 0.000 2.741 279 F HA 0.983 5.501 4.527 -0.016 0.000 0.313 279 F C -0.610 175.314 175.800 0.207 0.000 1.153 279 F CA -1.143 56.926 58.000 0.116 0.000 0.931 279 F CB 1.492 40.541 39.000 0.082 0.000 1.335 279 F HN 0.615 nan 8.300 nan 0.000 0.460 280 A N 0.925 123.969 122.820 0.374 0.000 2.475 280 A HA 0.744 5.054 4.320 -0.016 0.000 0.301 280 A C -1.786 176.063 177.584 0.441 0.000 1.059 280 A CA -0.943 51.294 52.037 0.332 0.000 0.710 280 A CB 1.693 20.853 19.000 0.267 0.000 1.288 280 A HN 0.899 nan 8.150 nan 0.000 0.408 281 V N 2.676 122.867 119.914 0.461 0.000 2.368 281 V HA 0.281 4.392 4.120 -0.016 0.000 0.266 281 V C 0.417 176.721 176.094 0.349 0.000 1.045 281 V CA -0.191 62.361 62.300 0.420 0.000 0.899 281 V CB 0.813 32.884 31.823 0.413 0.000 1.006 281 V HN 0.827 nan 8.190 nan 0.000 0.470 282 K N 6.083 126.615 120.400 0.219 0.000 2.185 282 K HA 0.694 5.004 4.320 -0.016 0.000 0.269 282 K C -1.041 175.584 176.600 0.041 0.000 0.987 282 K CA -0.418 55.830 56.287 -0.065 0.000 0.865 282 K CB 1.082 33.501 32.500 -0.134 0.000 1.090 282 K HN 0.597 nan 8.250 nan 0.000 0.450 283 F N -0.370 119.526 119.950 -0.090 0.000 2.711 283 F HA 0.493 5.010 4.527 -0.016 0.000 0.313 283 F C -0.910 175.071 175.800 0.303 0.000 1.141 283 F CA -1.469 56.580 58.000 0.083 0.000 0.941 283 F CB 0.788 39.789 39.000 0.001 0.000 1.349 283 F HN 0.243 nan 8.300 nan 0.000 0.464 284 R N 1.654 122.459 120.500 0.509 0.000 2.491 284 R HA 0.190 4.520 4.340 -0.016 0.000 0.283 284 R C -0.267 176.093 176.300 0.100 0.000 1.072 284 R CA -0.712 55.523 56.100 0.225 0.000 1.048 284 R CB 0.921 31.323 30.300 0.170 0.000 0.983 284 R HN 0.643 nan 8.270 nan 0.000 0.450 285 K N 5.222 125.576 120.400 -0.076 0.000 2.412 285 K HA 0.092 4.402 4.320 -0.016 0.000 0.284 285 K C -1.929 174.668 176.600 -0.006 0.000 1.046 285 K CA -1.266 54.981 56.287 -0.066 0.000 0.999 285 K CB 0.523 32.957 32.500 -0.111 0.000 0.941 285 K HN 0.318 nan 8.250 nan 0.000 0.474 286 P HA 0.026 nan 4.420 nan 0.000 0.274 286 P C -0.786 176.513 177.300 -0.002 0.000 1.231 286 P CA -0.236 62.878 63.100 0.024 0.000 0.790 286 P CB 0.608 32.331 31.700 0.039 0.000 0.951 287 D N 2.276 122.672 120.400 -0.007 0.000 2.619 287 D HA 0.233 4.863 4.640 -0.016 0.000 0.224 287 D C -0.047 176.253 176.300 -0.000 0.000 1.133 287 D CA -0.205 53.789 54.000 -0.009 0.000 1.017 287 D CB -1.125 39.665 40.800 -0.016 0.000 1.077 287 D HN 0.296 nan 8.370 nan 0.000 0.503 288 I N -1.241 119.332 120.570 0.005 0.000 3.042 288 I HA 0.547 4.707 4.170 -0.016 0.000 0.310 288 I C 0.229 176.365 176.117 0.032 0.000 1.117 288 I CA -1.476 59.833 61.300 0.014 0.000 1.003 288 I CB 1.710 39.715 38.000 0.007 0.000 1.228 288 I HN -0.121 nan 8.210 nan 0.000 0.443 289 V N -0.071 119.871 119.914 0.047 0.000 3.051 289 V HA 0.188 4.298 4.120 -0.016 0.000 0.306 289 V C 0.763 176.926 176.094 0.116 0.000 1.083 289 V CA 0.205 62.550 62.300 0.075 0.000 1.104 289 V CB 0.664 32.534 31.823 0.077 0.000 1.027 289 V HN 0.872 nan 8.190 nan 0.000 0.483 290 D N 1.431 121.939 120.400 0.180 0.000 2.149 290 D HA -0.177 4.453 4.640 -0.016 0.000 0.194 290 D C 1.577 178.074 176.300 0.329 0.000 1.001 290 D CA 2.162 56.368 54.000 0.344 0.000 0.849 290 D CB -0.189 40.803 40.800 0.320 0.000 0.939 290 D HN 0.835 nan 8.370 nan 0.000 0.449 291 D N -0.632 119.886 120.400 0.197 0.000 2.310 291 D HA -0.086 4.544 4.640 -0.016 0.000 0.212 291 D C 1.687 178.018 176.300 0.053 0.000 0.965 291 D CA 0.465 54.560 54.000 0.158 0.000 0.879 291 D CB -0.039 40.839 40.800 0.130 0.000 0.921 291 D HN 0.107 nan 8.370 nan 0.000 0.510 292 N N -0.087 118.643 118.700 0.049 0.000 2.368 292 N HA -0.047 4.684 4.740 -0.016 0.000 0.178 292 N C 1.629 177.118 175.510 -0.034 0.000 1.021 292 N CA 0.115 53.157 53.050 -0.013 0.000 0.875 292 N CB -0.144 38.343 38.487 0.001 0.000 1.020 292 N HN 0.068 nan 8.380 nan 0.000 0.433 293 L N 0.381 121.601 121.223 -0.004 0.000 1.994 293 L HA -0.073 4.257 4.340 -0.016 0.000 0.208 293 L C 1.741 178.495 176.870 -0.193 0.000 1.071 293 L CA 1.750 56.529 54.840 -0.102 0.000 0.745 293 L CB -1.113 40.860 42.059 -0.144 0.000 0.892 293 L HN 0.166 nan 8.230 nan 0.000 0.431 294 Y N -0.106 120.180 120.300 -0.022 0.000 2.181 294 Y HA -0.127 4.414 4.550 -0.016 0.000 0.288 294 Y C -0.280 175.556 175.900 -0.107 0.000 1.146 294 Y CA 1.905 60.002 58.100 -0.004 0.000 1.164 294 Y CB -2.014 36.600 38.460 0.257 0.000 0.982 294 Y HN 0.287 nan 8.280 nan 0.000 0.515 295 P HA -0.186 nan 4.420 nan 0.000 0.218 295 P C 1.026 178.229 177.300 -0.163 0.000 1.148 295 P CA 1.857 64.763 63.100 -0.324 0.000 0.822 295 P CB -0.041 31.297 31.700 -0.603 0.000 0.784 296 Q N -0.961 118.745 119.800 -0.157 0.000 2.123 296 Q HA -0.036 4.294 4.340 -0.016 0.000 0.199 296 Q C 2.176 178.090 176.000 -0.143 0.000 0.966 296 Q CA 0.988 56.722 55.803 -0.114 0.000 0.845 296 Q CB -0.587 28.100 28.738 -0.085 0.000 0.907 296 Q HN 0.298 nan 8.270 nan 0.000 0.439 297 L N 0.745 121.797 121.223 -0.284 0.000 2.083 297 L HA -0.195 4.135 4.340 -0.016 0.000 0.209 297 L C 2.518 179.093 176.870 -0.491 0.000 1.083 297 L CA 1.172 55.741 54.840 -0.452 0.000 0.752 297 L CB -0.400 41.129 42.059 -0.883 0.000 0.899 297 L HN 0.322 nan 8.230 nan 0.000 0.433 298 E N 0.702 120.653 120.200 -0.415 0.000 2.047 298 E HA -0.281 4.060 4.350 -0.016 0.000 0.191 298 E C 2.362 178.999 176.600 0.061 0.000 0.987 298 E CA 1.198 57.577 56.400 -0.035 0.000 0.799 298 E CB 0.045 29.859 29.700 0.189 0.000 0.752 298 E HN 0.326 nan 8.360 nan 0.000 0.449 299 R N 0.197 120.709 120.500 0.021 0.000 2.073 299 R HA -0.117 4.213 4.340 -0.016 0.000 0.234 299 R C 2.274 178.628 176.300 0.090 0.000 1.134 299 R CA 1.417 57.551 56.100 0.056 0.000 0.952 299 R CB -0.355 29.959 30.300 0.023 0.000 0.850 299 R HN 0.195 nan 8.270 nan 0.000 0.433 300 A N 0.178 123.036 122.820 0.065 0.000 1.902 300 A HA -0.187 4.123 4.320 -0.016 0.000 0.217 300 A C 2.217 179.941 177.584 0.233 0.000 1.181 300 A CA 1.929 54.032 52.037 0.110 0.000 0.623 300 A CB -0.918 18.112 19.000 0.049 0.000 0.818 300 A HN 0.524 nan 8.150 nan 0.000 0.443 301 S N -0.550 115.306 115.700 0.259 0.000 2.368 301 S HA -0.233 4.228 4.470 -0.016 0.000 0.225 301 S C 2.229 177.093 174.600 0.439 0.000 1.030 301 S CA 1.671 60.119 58.200 0.414 0.000 0.999 301 S CB -0.393 63.013 63.200 0.343 0.000 0.844 301 S HN 0.621 nan 8.310 nan 0.000 0.459 302 R N 0.478 121.146 120.500 0.280 0.000 2.092 302 R HA 0.017 4.348 4.340 -0.016 0.000 0.231 302 R C 2.279 178.740 176.300 0.268 0.000 1.119 302 R CA 1.235 57.479 56.100 0.240 0.000 0.970 302 R CB -0.128 30.261 30.300 0.148 0.000 0.864 302 R HN 0.294 nan 8.270 nan 0.000 0.440 303 K N 0.325 120.865 120.400 0.232 0.000 2.097 303 K HA -0.087 4.223 4.320 -0.016 0.000 0.205 303 K C 2.068 178.750 176.600 0.137 0.000 1.050 303 K CA 1.135 57.546 56.287 0.207 0.000 0.938 303 K CB -0.047 32.596 32.500 0.238 0.000 0.718 303 K HN 0.318 nan 8.250 nan 0.000 0.442 304 I N -0.023 120.652 120.570 0.175 0.000 2.353 304 I HA -0.218 3.942 4.170 -0.016 0.000 0.248 304 I C 2.237 178.350 176.117 -0.006 0.000 1.119 304 I CA 0.726 61.998 61.300 -0.046 0.000 1.417 304 I CB -0.216 37.743 38.000 -0.068 0.000 1.078 304 I HN -0.025 nan 8.210 nan 0.000 0.421 305 F N 2.056 122.069 119.950 0.104 0.000 2.095 305 F HA -0.267 4.250 4.527 -0.016 0.000 0.298 305 F C 2.443 178.279 175.800 0.059 0.000 1.104 305 F CA 1.899 59.986 58.000 0.145 0.000 1.232 305 F CB -0.077 39.079 39.000 0.259 0.000 0.987 305 F HN 0.029 nan 8.300 nan 0.000 0.475 306 E N -0.670 119.714 120.200 0.308 0.000 2.150 306 E HA -0.230 4.110 4.350 -0.016 0.000 0.193 306 E C 2.007 178.615 176.600 0.014 0.000 0.985 306 E CA 1.272 57.774 56.400 0.171 0.000 0.814 306 E CB -0.429 29.368 29.700 0.162 0.000 0.752 306 E HN 0.542 nan 8.360 nan 0.000 0.466 307 F N 1.473 121.279 119.950 -0.240 0.000 2.075 307 F HA -0.193 4.325 4.527 -0.017 0.000 0.297 307 F C 1.839 177.513 175.800 -0.211 0.000 1.113 307 F CA 1.354 59.129 58.000 -0.375 0.000 1.218 307 F CB -0.216 38.207 39.000 -0.960 0.000 0.984 307 F HN -0.100 nan 8.300 nan 0.000 0.472 308 L N 0.190 121.218 121.223 -0.324 0.000 2.079 308 L HA -0.209 4.121 4.340 -0.016 0.000 0.210 308 L C 2.479 179.199 176.870 -0.250 0.000 1.081 308 L CA 1.813 56.484 54.840 -0.282 0.000 0.752 308 L CB -0.851 41.091 42.059 -0.195 0.000 0.896 308 L HN 0.231 nan 8.230 nan 0.000 0.433 309 E N 0.713 120.759 120.200 -0.256 0.000 2.047 309 E HA -0.259 4.081 4.350 -0.016 0.000 0.191 309 E C 2.268 178.767 176.600 -0.167 0.000 0.987 309 E CA 1.344 57.635 56.400 -0.182 0.000 0.799 309 E CB -0.115 29.536 29.700 -0.081 0.000 0.752 309 E HN 0.198 nan 8.360 nan 0.000 0.449 310 R N 0.134 120.527 120.500 -0.179 0.000 2.105 310 R HA -0.114 4.217 4.340 -0.016 0.000 0.239 310 R C 1.154 177.308 176.300 -0.244 0.000 1.135 310 R CA 1.620 57.620 56.100 -0.167 0.000 0.967 310 R CB -0.033 30.190 30.300 -0.129 0.000 0.861 310 R HN 0.138 nan 8.270 nan 0.000 0.442 311 E N 0.447 120.415 120.200 -0.387 0.000 2.437 311 E HA 0.000 4.340 4.350 -0.016 0.000 0.189 311 E C -0.477 175.774 176.600 -0.583 0.000 1.054 311 E CA 0.091 56.231 56.400 -0.433 0.000 0.874 311 E CB -0.003 29.413 29.700 -0.472 0.000 1.011 311 E HN 0.423 nan 8.360 nan 0.000 0.474 312 N N -0.588 117.867 118.700 -0.409 0.000 2.776 312 N HA -0.198 4.532 4.740 -0.016 0.000 0.249 312 N C -0.044 175.191 175.510 -0.458 0.000 1.111 312 N CA 0.272 53.098 53.050 -0.373 0.000 0.711 312 N CB -1.450 36.840 38.487 -0.328 0.000 1.065 312 N HN 0.114 nan 8.380 nan 0.000 0.556 313 F N 0.191 120.061 119.950 -0.135 0.000 2.727 313 F HA 0.345 4.862 4.527 -0.017 0.000 0.302 313 F C 1.046 176.793 175.800 -0.087 0.000 1.097 313 F CA 0.087 58.031 58.000 -0.093 0.000 1.330 313 F CB 0.088 39.026 39.000 -0.103 0.000 1.084 313 F HN 0.071 nan 8.300 nan 0.000 0.578 314 M N 0.915 120.517 119.600 0.003 0.000 2.632 314 M HA -0.142 4.328 4.480 -0.016 0.000 0.184 314 M C -2.593 173.687 176.300 -0.034 0.000 0.976 314 M CA -0.244 55.043 55.300 -0.022 0.000 0.612 314 M CB -1.725 30.881 32.600 0.011 0.000 1.181 314 M HN -0.141 nan 8.290 nan 0.000 0.840 315 P HA 0.138 nan 4.420 nan 0.000 0.271 315 P C 0.248 177.496 177.300 -0.087 0.000 1.216 315 P CA 0.044 62.986 63.100 -0.263 0.000 0.771 315 P CB 1.062 32.254 31.700 -0.848 0.000 0.864 316 L N 2.328 123.608 121.223 0.095 0.000 2.185 316 L HA 0.207 4.537 4.340 -0.016 0.000 0.198 316 L C 1.574 178.646 176.870 0.335 0.000 1.079 316 L CA 0.997 55.951 54.840 0.189 0.000 0.780 316 L CB -0.073 42.060 42.059 0.124 0.000 0.955 316 L HN 0.404 nan 8.230 nan 0.000 0.462 317 R N -1.410 119.292 120.500 0.337 0.000 2.764 317 R HA 0.434 4.764 4.340 -0.016 0.000 0.270 317 R C -1.261 175.222 176.300 0.305 0.000 1.014 317 R CA -0.392 55.900 56.100 0.320 0.000 0.904 317 R CB 2.399 32.764 30.300 0.107 0.000 1.236 317 R HN 0.134 nan 8.270 nan 0.000 0.466 318 S N -0.003 115.785 115.700 0.146 0.000 2.632 318 S HA 0.949 5.409 4.470 -0.016 0.000 0.289 318 S C -1.054 173.448 174.600 -0.163 0.000 1.115 318 S CA -0.616 57.546 58.200 -0.063 0.000 0.889 318 S CB 2.471 65.688 63.200 0.028 0.000 1.116 318 S HN 0.758 nan 8.310 nan 0.000 0.486 319 A N 0.649 123.313 122.820 -0.261 0.000 2.567 319 A HA 0.962 5.272 4.320 -0.016 0.000 0.289 319 A C -1.514 175.981 177.584 -0.149 0.000 1.177 319 A CA -0.920 50.958 52.037 -0.264 0.000 0.694 319 A CB 0.935 19.792 19.000 -0.240 0.000 1.292 319 A HN 1.807 nan 8.150 nan 0.000 0.425 320 F N -1.689 118.245 119.950 -0.026 0.000 2.668 320 F HA 0.904 5.422 4.527 -0.015 0.000 0.309 320 F C -0.950 174.902 175.800 0.085 0.000 1.117 320 F CA -1.122 56.895 58.000 0.028 0.000 0.951 320 F CB 1.579 40.614 39.000 0.057 0.000 1.323 320 F HN 0.663 nan 8.300 nan 0.000 0.451 321 K N 1.538 122.177 120.400 0.399 0.000 2.523 321 K HA 0.860 5.171 4.320 -0.016 0.000 0.257 321 K C -2.074 174.706 176.600 0.300 0.000 0.932 321 K CA -0.477 56.001 56.287 0.318 0.000 0.812 321 K CB 2.243 34.857 32.500 0.190 0.000 1.326 321 K HN 1.232 nan 8.250 nan 0.000 0.433 322 A N 2.574 125.543 122.820 0.249 0.000 2.304 322 A HA 0.597 4.907 4.320 -0.016 0.000 0.314 322 A C -0.256 177.439 177.584 0.185 0.000 1.187 322 A CA -0.288 51.830 52.037 0.136 0.000 0.810 322 A CB 0.645 19.647 19.000 0.003 0.000 1.183 322 A HN 0.909 nan 8.150 nan 0.000 0.487 323 S N 1.651 117.474 115.700 0.205 0.000 2.623 323 S HA 0.353 4.813 4.470 -0.016 0.000 0.278 323 S C 0.626 175.279 174.600 0.089 0.000 1.148 323 S CA -0.171 58.136 58.200 0.180 0.000 1.028 323 S CB 0.342 63.704 63.200 0.270 0.000 1.145 323 S HN 0.590 nan 8.310 nan 0.000 0.523 324 E N 0.496 120.732 120.200 0.060 0.000 2.072 324 E HA -0.109 4.231 4.350 -0.016 0.000 0.191 324 E C 1.760 178.309 176.600 -0.084 0.000 0.985 324 E CA 1.453 57.853 56.400 0.000 0.000 0.801 324 E CB -0.202 29.498 29.700 0.000 0.000 0.750 324 E HN 0.858 nan 8.360 nan 0.000 0.452 325 E N -1.208 118.893 120.200 -0.164 0.000 2.330 325 E HA 0.062 4.402 4.350 -0.016 0.000 0.200 325 E C -0.130 176.080 176.600 -0.650 0.000 0.922 325 E CA -0.012 56.114 56.400 -0.458 0.000 0.935 325 E CB 0.496 29.797 29.700 -0.665 0.000 0.917 325 E HN -0.042 nan 8.360 nan 0.000 0.491 326 F N -0.147 119.755 119.950 -0.080 0.000 2.579 326 F HA 0.465 4.982 4.527 -0.017 0.000 0.324 326 F C -0.301 175.252 175.800 -0.411 0.000 1.058 326 F CA -1.244 56.587 58.000 -0.281 0.000 0.944 326 F CB 1.584 40.358 39.000 -0.377 0.000 1.245 326 F HN -0.101 nan 8.300 nan 0.000 0.477 327 C N 0.893 119.842 119.300 -0.584 0.000 2.529 327 C HA 0.701 5.151 4.460 -0.016 0.000 0.329 327 C C -1.275 173.157 174.990 -0.931 0.000 1.194 327 C CA -1.091 57.510 59.018 -0.696 0.000 1.779 327 C CB 0.993 28.145 27.740 -0.979 0.000 2.322 327 C HN 0.650 nan 8.230 nan 0.000 0.500 328 Y N 1.397 121.590 120.300 -0.178 0.000 2.386 328 Y HA 0.601 5.142 4.550 -0.016 0.000 0.334 328 Y C -0.306 175.652 175.900 0.096 0.000 1.002 328 Y CA -0.704 57.388 58.100 -0.014 0.000 1.068 328 Y CB 0.825 39.295 38.460 0.016 0.000 1.203 328 Y HN 0.363 nan 8.280 nan 0.000 0.443 329 L N 5.330 126.733 121.223 0.299 0.000 2.280 329 L HA 0.585 4.915 4.340 -0.016 0.000 0.287 329 L C -0.831 175.989 176.870 -0.084 0.000 1.023 329 L CA -0.555 54.392 54.840 0.178 0.000 0.819 329 L CB 0.987 43.281 42.059 0.392 0.000 1.212 329 L HN 0.492 nan 8.230 nan 0.000 0.420 330 L N 3.497 124.473 121.223 -0.412 0.000 2.325 330 L HA 0.640 4.970 4.340 -0.016 0.000 0.278 330 L C -0.938 175.349 176.870 -0.971 0.000 1.023 330 L CA -0.413 54.158 54.840 -0.448 0.000 0.811 330 L CB 1.498 43.430 42.059 -0.211 0.000 1.249 330 L HN 0.346 nan 8.230 nan 0.000 0.431 331 F N 0.276 120.027 119.950 -0.333 0.000 2.591 331 F HA 0.464 4.982 4.527 -0.016 0.000 0.309 331 F C -0.209 175.360 175.800 -0.385 0.000 1.098 331 F CA -0.690 57.068 58.000 -0.404 0.000 0.937 331 F CB 2.118 40.684 39.000 -0.723 0.000 1.250 331 F HN 0.376 nan 8.300 nan 0.000 0.447 332 E N 1.860 122.068 120.200 0.013 0.000 2.234 332 E HA 0.680 5.020 4.350 -0.016 0.000 0.266 332 E C -1.792 174.869 176.600 0.101 0.000 0.877 332 E CA -0.423 56.009 56.400 0.053 0.000 0.758 332 E CB 1.591 31.330 29.700 0.064 0.000 1.170 332 E HN 0.749 nan 8.360 nan 0.000 0.415 333 C N 3.243 122.626 119.300 0.139 0.000 2.561 333 C HA 0.260 4.710 4.460 -0.016 0.000 0.319 333 C C 1.107 176.171 174.990 0.125 0.000 1.198 333 C CA -0.494 58.605 59.018 0.134 0.000 1.665 333 C CB 1.700 29.558 27.740 0.197 0.000 2.258 333 C HN 0.897 nan 8.230 nan 0.000 0.493 334 Q N 0.746 120.607 119.800 0.102 0.000 2.378 334 Q HA 0.135 4.465 4.340 -0.016 0.000 0.205 334 Q C 0.014 176.077 176.000 0.105 0.000 0.954 334 Q CA 0.868 56.725 55.803 0.090 0.000 0.901 334 Q CB 0.209 28.987 28.738 0.066 0.000 0.981 334 Q HN 0.553 nan 8.270 nan 0.000 0.483 335 I N 0.899 121.558 120.570 0.148 0.000 2.339 335 I HA 0.126 4.287 4.170 -0.016 0.000 0.290 335 I C 0.606 176.853 176.117 0.217 0.000 0.994 335 I CA -0.034 61.375 61.300 0.182 0.000 1.191 335 I CB 1.578 39.708 38.000 0.217 0.000 1.343 335 I HN 0.021 nan 8.210 nan 0.000 0.458 336 K N 3.354 123.845 120.400 0.152 0.000 2.211 336 K HA 0.083 4.393 4.320 -0.016 0.000 0.201 336 K C 0.391 177.064 176.600 0.123 0.000 1.052 336 K CA 0.679 57.032 56.287 0.108 0.000 0.973 336 K CB 0.649 33.197 32.500 0.080 0.000 0.766 336 K HN 0.568 nan 8.250 nan 0.000 0.466 337 E N 0.579 120.875 120.200 0.160 0.000 2.304 337 E HA 0.321 4.661 4.350 -0.016 0.000 0.277 337 E C -1.834 174.864 176.600 0.163 0.000 0.898 337 E CA -0.434 56.070 56.400 0.173 0.000 0.764 337 E CB 1.652 31.414 29.700 0.104 0.000 1.216 337 E HN 0.002 nan 8.360 nan 0.000 0.419 338 I N 2.600 123.281 120.570 0.186 0.000 2.750 338 I HA 0.419 4.580 4.170 -0.016 0.000 0.308 338 I C -0.042 176.115 176.117 0.068 0.000 1.016 338 I CA -0.590 60.752 61.300 0.069 0.000 1.098 338 I CB 1.715 39.677 38.000 -0.063 0.000 1.279 338 I HN 0.738 nan 8.210 nan 0.000 0.454 339 S N 4.585 120.306 115.700 0.034 0.000 2.573 339 S HA 0.085 4.545 4.470 -0.016 0.000 0.277 339 S C 0.997 175.636 174.600 0.065 0.000 1.346 339 S CA -0.228 57.995 58.200 0.039 0.000 1.034 339 S CB 1.133 64.343 63.200 0.015 0.000 0.879 339 S HN 0.794 nan 8.310 nan 0.000 0.528 340 R N 1.077 121.619 120.500 0.070 0.000 2.081 340 R HA 0.043 4.374 4.340 -0.016 0.000 0.235 340 R C 0.767 177.155 176.300 0.148 0.000 1.131 340 R CA 1.156 57.313 56.100 0.096 0.000 0.960 340 R CB -0.598 29.752 30.300 0.084 0.000 0.856 340 R HN 0.613 nan 8.270 nan 0.000 0.436 341 V N 1.186 121.163 119.914 0.105 0.000 2.607 341 V HA 0.389 4.499 4.120 -0.016 0.000 0.289 341 V C -0.526 175.711 176.094 0.238 0.000 1.053 341 V CA -0.301 62.069 62.300 0.116 0.000 0.996 341 V CB 0.903 32.679 31.823 -0.078 0.000 0.995 341 V HN 0.274 nan 8.190 nan 0.000 0.476 342 F N 4.566 124.600 119.950 0.139 0.000 2.726 342 F HA 0.706 5.224 4.527 -0.016 0.000 0.324 342 F C -0.558 175.416 175.800 0.289 0.000 1.140 342 F CA -1.433 56.663 58.000 0.159 0.000 0.964 342 F CB 1.538 40.583 39.000 0.075 0.000 1.399 342 F HN 0.253 nan 8.300 nan 0.000 0.491 343 R N 1.681 122.390 120.500 0.348 0.000 2.229 343 R HA 0.441 4.772 4.340 -0.016 0.000 0.332 343 R C -1.115 175.420 176.300 0.391 0.000 0.989 343 R CA -0.988 55.268 56.100 0.261 0.000 0.842 343 R CB 1.424 31.881 30.300 0.262 0.000 1.119 343 R HN 0.639 nan 8.270 nan 0.000 0.456 344 R N 3.641 124.271 120.500 0.217 0.000 2.265 344 R HA 0.213 4.544 4.340 -0.016 0.000 0.319 344 R C -0.325 176.136 176.300 0.268 0.000 1.006 344 R CA -0.277 56.011 56.100 0.313 0.000 0.880 344 R CB 0.866 31.279 30.300 0.189 0.000 1.077 344 R HN 0.555 nan 8.270 nan 0.000 0.454 345 M N 3.742 123.352 119.600 0.016 0.000 2.200 345 M HA 0.360 4.830 4.480 -0.016 0.000 0.355 345 M C -0.064 175.832 176.300 -0.675 0.000 1.283 345 M CA 0.288 55.153 55.300 -0.724 0.000 1.124 345 M CB 0.820 33.013 32.600 -0.678 0.000 1.625 345 M HN 0.812 nan 8.290 nan 0.000 0.463 346 G N 4.550 112.655 108.800 -1.158 0.000 2.938 346 G HA2 0.761 4.711 3.960 -0.016 0.000 0.258 346 G HA3 0.761 4.711 3.960 -0.016 0.000 0.258 346 G C -3.057 171.324 174.900 -0.864 0.000 1.356 346 G CA -1.105 43.072 45.100 -1.538 0.000 1.052 346 G HN 0.476 nan 8.290 nan 0.000 0.550 347 P HA 0.204 nan 4.420 nan 0.000 0.276 347 P C -0.661 176.546 177.300 -0.155 0.000 1.261 347 P CA -0.499 62.412 63.100 -0.314 0.000 0.800 347 P CB 0.680 32.249 31.700 -0.218 0.000 1.066 348 Q N 0.295 120.024 119.800 -0.118 0.000 2.392 348 Q HA 0.046 4.376 4.340 -0.016 0.000 0.262 348 Q C 1.144 177.165 176.000 0.035 0.000 1.003 348 Q CA 0.097 55.860 55.803 -0.066 0.000 0.888 348 Q CB 0.021 28.670 28.738 -0.149 0.000 1.260 348 Q HN 0.552 nan 8.270 nan 0.000 0.435 349 F N 0.930 120.915 119.950 0.058 0.000 2.269 349 F HA -0.125 4.392 4.527 -0.016 0.000 0.301 349 F C 1.234 177.112 175.800 0.130 0.000 1.082 349 F CA 1.187 59.285 58.000 0.162 0.000 1.360 349 F CB -0.111 38.904 39.000 0.025 0.000 1.041 349 F HN 0.481 nan 8.300 nan 0.000 0.512 350 E N 0.250 120.009 120.200 -0.735 0.000 2.204 350 E HA -0.168 4.172 4.350 -0.016 0.000 0.195 350 E C 0.566 177.068 176.600 -0.163 0.000 0.990 350 E CA 1.169 57.264 56.400 -0.507 0.000 0.821 350 E CB -0.399 28.953 29.700 -0.579 0.000 0.750 350 E HN 0.342 nan 8.360 nan 0.000 0.477 351 D N 0.607 120.938 120.400 -0.116 0.000 2.551 351 D HA -0.029 4.601 4.640 -0.016 0.000 0.223 351 D C 0.739 177.019 176.300 -0.033 0.000 1.144 351 D CA 0.070 54.024 54.000 -0.076 0.000 1.025 351 D CB 0.076 40.823 40.800 -0.089 0.000 1.085 351 D HN 0.126 nan 8.370 nan 0.000 0.506 352 E N 2.582 122.773 120.200 -0.015 0.000 2.070 352 E HA -0.277 4.064 4.350 -0.016 0.000 0.197 352 E C 1.820 178.404 176.600 -0.026 0.000 1.004 352 E CA 0.928 57.328 56.400 0.001 0.000 0.805 352 E CB 0.210 29.918 29.700 0.012 0.000 0.744 352 E HN 0.372 nan 8.360 nan 0.000 0.451 353 R N 0.082 120.563 120.500 -0.031 0.000 2.081 353 R HA -0.123 4.207 4.340 -0.016 0.000 0.235 353 R C 1.979 178.253 176.300 -0.044 0.000 1.131 353 R CA 1.795 57.874 56.100 -0.035 0.000 0.960 353 R CB -0.056 30.226 30.300 -0.031 0.000 0.856 353 R HN 0.190 nan 8.270 nan 0.000 0.436 354 N N -0.180 118.489 118.700 -0.051 0.000 2.354 354 N HA -0.085 4.645 4.740 -0.016 0.000 0.179 354 N C 1.706 177.172 175.510 -0.072 0.000 1.021 354 N CA 0.897 53.913 53.050 -0.056 0.000 0.887 354 N CB 0.070 38.516 38.487 -0.069 0.000 0.974 354 N HN 0.064 nan 8.380 nan 0.000 0.437 355 V N 1.731 121.582 119.914 -0.106 0.000 2.295 355 V HA -0.214 3.897 4.120 -0.016 0.000 0.246 355 V C 2.502 178.476 176.094 -0.199 0.000 1.049 355 V CA 1.497 63.668 62.300 -0.216 0.000 1.024 355 V CB -0.407 31.282 31.823 -0.223 0.000 0.648 355 V HN 0.310 nan 8.190 nan 0.000 0.447 356 K N 0.103 120.427 120.400 -0.127 0.000 2.063 356 K HA -0.232 4.079 4.320 -0.016 0.000 0.208 356 K C 2.255 178.800 176.600 -0.092 0.000 1.048 356 K CA 1.654 57.875 56.287 -0.109 0.000 0.928 356 K CB -0.133 32.327 32.500 -0.068 0.000 0.713 356 K HN 0.366 nan 8.250 nan 0.000 0.442 357 K N -0.259 120.107 120.400 -0.057 0.000 2.026 357 K HA -0.162 4.148 4.320 -0.016 0.000 0.208 357 K C 2.085 178.670 176.600 -0.026 0.000 1.048 357 K CA 1.536 57.802 56.287 -0.036 0.000 0.929 357 K CB -0.321 32.172 32.500 -0.013 0.000 0.713 357 K HN 0.149 nan 8.250 nan 0.000 0.439 358 F N 1.932 121.775 119.950 -0.179 0.000 2.126 358 F HA -0.156 4.361 4.527 -0.016 0.000 0.299 358 F C 1.756 177.429 175.800 -0.212 0.000 1.096 358 F CA 1.351 59.234 58.000 -0.194 0.000 1.255 358 F CB -0.096 38.757 39.000 -0.245 0.000 0.997 358 F HN -0.089 nan 8.300 nan 0.000 0.479 359 L N -1.044 120.042 121.223 -0.227 0.000 2.492 359 L HA -0.067 4.264 4.340 -0.016 0.000 0.223 359 L C 2.231 178.972 176.870 -0.215 0.000 1.132 359 L CA 0.466 55.129 54.840 -0.296 0.000 0.850 359 L CB -0.679 41.183 42.059 -0.329 0.000 0.966 359 L HN 0.027 nan 8.230 nan 0.000 0.454 360 S N -0.649 114.949 115.700 -0.171 0.000 2.402 360 S HA -0.005 4.455 4.470 -0.016 0.000 0.229 360 S C 1.049 175.574 174.600 -0.125 0.000 1.021 360 S CA 0.633 58.759 58.200 -0.122 0.000 0.974 360 S CB -0.084 63.061 63.200 -0.091 0.000 0.800 360 S HN 0.322 nan 8.310 nan 0.000 0.484 361 R N 2.613 123.012 120.500 -0.168 0.000 2.491 361 R HA 0.147 4.477 4.340 -0.016 0.000 0.283 361 R C -0.152 176.065 176.300 -0.139 0.000 1.072 361 R CA -0.163 55.846 56.100 -0.151 0.000 1.048 361 R CB 0.108 30.293 30.300 -0.191 0.000 0.983 361 R HN 0.211 nan 8.270 nan 0.000 0.450 362 N N 1.934 120.575 118.700 -0.098 0.000 2.497 362 N HA 0.039 4.770 4.740 -0.016 0.000 0.268 362 N C -0.848 174.610 175.510 -0.086 0.000 1.171 362 N CA 0.279 53.278 53.050 -0.084 0.000 0.948 362 N CB 0.677 39.125 38.487 -0.064 0.000 1.069 362 N HN 0.369 nan 8.380 nan 0.000 0.460 363 R N 1.934 122.385 120.500 -0.083 0.000 2.774 363 R HA 0.512 4.842 4.340 -0.016 0.000 0.272 363 R C 0.100 176.335 176.300 -0.109 0.000 1.000 363 R CA -0.791 55.268 56.100 -0.069 0.000 0.906 363 R CB 1.202 31.478 30.300 -0.041 0.000 1.227 363 R HN 0.552 nan 8.270 nan 0.000 0.468 364 A N 1.264 123.980 122.820 -0.173 0.000 1.968 364 A HA 0.107 4.417 4.320 -0.016 0.000 0.217 364 A C 0.050 177.213 177.584 -0.703 0.000 1.169 364 A CA 1.221 52.975 52.037 -0.471 0.000 0.638 364 A CB -0.063 18.563 19.000 -0.624 0.000 0.812 364 A HN 0.387 nan 8.150 nan 0.000 0.446 365 F N -1.242 118.753 119.950 0.076 0.000 2.579 365 F HA 0.534 5.051 4.527 -0.016 0.000 0.324 365 F C 0.484 176.393 175.800 0.183 0.000 1.058 365 F CA -1.035 57.051 58.000 0.144 0.000 0.944 365 F CB 1.330 40.457 39.000 0.212 0.000 1.245 365 F HN -0.132 nan 8.300 nan 0.000 0.477 366 R N 1.688 122.435 120.500 0.412 0.000 2.340 366 R HA 0.363 4.693 4.340 -0.016 0.000 0.300 366 R C -2.409 174.134 176.300 0.405 0.000 1.069 366 R CA -1.503 54.788 56.100 0.318 0.000 0.984 366 R CB 0.236 30.702 30.300 0.277 0.000 1.003 366 R HN 0.245 nan 8.270 nan 0.000 0.459 367 P HA 0.037 nan 4.420 nan 0.000 0.271 367 P C -1.007 176.628 177.300 0.560 0.000 1.233 367 P CA -0.041 63.283 63.100 0.373 0.000 0.789 367 P CB 0.424 32.320 31.700 0.327 0.000 0.951 368 F N -1.823 118.347 119.950 0.367 0.000 2.643 368 F HA 0.677 5.194 4.527 -0.016 0.000 0.314 368 F C -1.074 174.686 175.800 -0.066 0.000 1.096 368 F CA -1.448 56.628 58.000 0.127 0.000 0.953 368 F CB 0.826 39.848 39.000 0.035 0.000 1.345 368 F HN 0.007 nan 8.300 nan 0.000 0.468 369 I N 1.559 121.995 120.570 -0.224 0.000 2.353 369 I HA 0.374 4.534 4.170 -0.016 0.000 0.293 369 I C -0.648 175.495 176.117 0.043 0.000 0.992 369 I CA -0.298 60.765 61.300 -0.394 0.000 1.268 369 I CB 1.673 39.259 38.000 -0.690 0.000 1.387 369 I HN 0.757 nan 8.210 nan 0.000 0.478 370 E N 6.077 126.361 120.200 0.139 0.000 2.278 370 E HA 0.175 4.515 4.350 -0.016 0.000 0.272 370 E C -0.484 176.215 176.600 0.165 0.000 0.890 370 E CA -0.649 55.854 56.400 0.171 0.000 0.770 370 E CB 1.117 30.928 29.700 0.184 0.000 1.212 370 E HN 0.583 nan 8.360 nan 0.000 0.415 371 N N 3.317 122.065 118.700 0.081 0.000 2.714 371 N HA -0.243 4.487 4.740 -0.016 0.000 0.252 371 N C 0.411 175.981 175.510 0.100 0.000 1.014 371 N CA 2.076 55.176 53.050 0.083 0.000 0.735 371 N CB -1.274 37.275 38.487 0.104 0.000 0.924 371 N HN 0.985 nan 8.380 nan 0.000 0.540 372 G N -1.025 107.814 108.800 0.065 0.000 2.159 372 G HA2 -0.339 3.611 3.960 -0.016 0.000 0.256 372 G HA3 -0.339 3.611 3.960 -0.016 0.000 0.256 372 G C -0.002 174.990 174.900 0.152 0.000 0.977 372 G CA 0.652 45.848 45.100 0.160 0.000 0.652 372 G HN 0.881 nan 8.290 nan 0.000 0.531 373 R N -1.042 119.471 120.500 0.022 0.000 2.725 373 R HA 0.565 4.895 4.340 -0.016 0.000 0.277 373 R C -0.805 175.359 176.300 -0.226 0.000 0.987 373 R CA -1.154 54.891 56.100 -0.092 0.000 0.901 373 R CB 1.028 31.259 30.300 -0.115 0.000 1.207 373 R HN 0.100 nan 8.270 nan 0.000 0.463 374 W N 2.754 123.849 121.300 -0.341 0.000 2.202 374 W HA 0.333 4.984 4.660 -0.016 0.000 0.332 374 W C -0.637 175.398 176.519 -0.806 0.000 1.263 374 W CA 0.250 57.357 57.345 -0.397 0.000 1.223 374 W CB 0.670 29.919 29.460 -0.352 0.000 1.128 374 W HN 0.411 nan 8.180 nan 0.000 0.573 375 W N 1.458 122.573 121.300 -0.309 0.000 3.033 375 W HA 0.672 5.322 4.660 -0.016 0.000 0.336 375 W C -0.675 175.637 176.519 -0.346 0.000 1.173 375 W CA -1.139 55.913 57.345 -0.488 0.000 1.185 375 W CB 1.264 30.112 29.460 -1.019 0.000 1.425 375 W HN 0.409 nan 8.180 nan 0.000 0.536 376 A N 1.783 124.693 122.820 0.150 0.000 2.386 376 A HA 0.824 5.134 4.320 -0.016 0.000 0.311 376 A C -1.675 175.861 177.584 -0.080 0.000 1.068 376 A CA -0.737 51.310 52.037 0.016 0.000 0.743 376 A CB 0.564 19.506 19.000 -0.097 0.000 1.258 376 A HN 0.415 nan 8.150 nan 0.000 0.429 377 F N 1.402 121.457 119.950 0.175 0.000 2.456 377 F HA 0.458 4.975 4.527 -0.016 0.000 0.358 377 F C 0.978 176.723 175.800 -0.092 0.000 1.095 377 F CA 0.684 58.710 58.000 0.043 0.000 1.216 377 F CB 0.745 39.807 39.000 0.104 0.000 1.125 377 F HN 0.644 nan 8.300 nan 0.000 0.549 378 E N 1.877 121.954 120.200 -0.206 0.000 2.456 378 E HA 0.541 4.881 4.350 -0.016 0.000 0.276 378 E C -1.138 175.319 176.600 -0.239 0.000 0.981 378 E CA -1.187 55.031 56.400 -0.304 0.000 0.814 378 E CB 2.112 31.504 29.700 -0.514 0.000 1.382 378 E HN 0.271 nan 8.360 nan 0.000 0.459 379 M N 1.471 121.109 119.600 0.064 0.000 2.227 379 M HA 0.414 4.884 4.480 -0.016 0.000 0.335 379 M C -0.289 176.221 176.300 0.350 0.000 1.053 379 M CA -0.429 55.005 55.300 0.222 0.000 0.973 379 M CB 1.146 33.831 32.600 0.141 0.000 1.623 379 M HN 0.358 nan 8.290 nan 0.000 0.434 380 R N 1.482 122.161 120.500 0.298 0.000 2.694 380 R HA 0.118 4.449 4.340 -0.016 0.000 0.268 380 R C 0.682 176.923 176.300 -0.097 0.000 1.061 380 R CA 0.041 56.124 56.100 -0.028 0.000 1.133 380 R CB 0.981 31.176 30.300 -0.175 0.000 1.020 380 R HN 0.573 nan 8.270 nan 0.000 0.475 381 K N 1.580 121.809 120.400 -0.286 0.000 2.404 381 K HA 0.091 4.401 4.320 -0.016 0.000 0.194 381 K C -0.490 176.092 176.600 -0.030 0.000 1.023 381 K CA 0.416 56.624 56.287 -0.131 0.000 1.094 381 K CB 0.171 32.648 32.500 -0.037 0.000 0.841 381 K HN 0.362 nan 8.250 nan 0.000 0.523 382 F N -2.554 117.476 119.950 0.134 0.000 2.654 382 F HA 0.294 4.811 4.527 -0.016 0.000 0.308 382 F C 0.384 176.293 175.800 0.181 0.000 1.108 382 F CA -1.225 56.860 58.000 0.141 0.000 0.957 382 F CB 0.945 40.039 39.000 0.155 0.000 1.309 382 F HN -0.167 nan 8.300 nan 0.000 0.446 383 T N -3.047 111.752 114.554 0.409 0.000 3.058 383 T HA 0.307 4.647 4.350 -0.016 0.000 0.278 383 T C 0.232 175.172 174.700 0.400 0.000 0.974 383 T CA 0.561 62.876 62.100 0.359 0.000 0.893 383 T CB -0.310 68.676 68.868 0.196 0.000 1.138 383 T HN 1.014 nan 8.240 nan 0.000 0.529 384 T N -0.589 114.106 114.554 0.236 0.000 2.924 384 T HA 0.589 4.929 4.350 -0.016 0.000 0.291 384 T C -2.305 171.969 174.700 -0.710 0.000 1.045 384 T CA -1.957 60.095 62.100 -0.081 0.000 1.015 384 T CB 2.333 71.131 68.868 -0.117 0.000 1.103 384 T HN -0.274 nan 8.240 nan 0.000 0.496 385 P HA -0.026 nan 4.420 nan 0.000 0.218 385 P C 0.968 177.661 177.300 -1.012 0.000 1.149 385 P CA 1.074 63.291 63.100 -1.471 0.000 0.817 385 P CB 0.167 31.336 31.700 -0.886 0.000 0.785 386 E N 0.496 120.103 120.200 -0.988 0.000 2.077 386 E HA -0.181 4.159 4.350 -0.016 0.000 0.193 386 E C 2.075 178.405 176.600 -0.450 0.000 0.989 386 E CA 1.257 57.148 56.400 -0.848 0.000 0.800 386 E CB -0.657 28.663 29.700 -0.633 0.000 0.746 386 E HN 0.431 nan 8.360 nan 0.000 0.452 387 E N -0.136 119.860 120.200 -0.340 0.000 2.106 387 E HA -0.089 4.251 4.350 -0.016 0.000 0.192 387 E C 2.203 178.616 176.600 -0.311 0.000 0.984 387 E CA 0.846 57.143 56.400 -0.172 0.000 0.806 387 E CB -0.209 29.499 29.700 0.014 0.000 0.750 387 E HN 0.368 nan 8.360 nan 0.000 0.458 388 G N 0.847 109.276 108.800 -0.618 0.000 2.421 388 G HA2 -0.231 3.719 3.960 -0.016 0.000 0.216 388 G HA3 -0.231 3.719 3.960 -0.016 0.000 0.216 388 G C 1.722 176.372 174.900 -0.417 0.000 1.171 388 G CA 0.737 45.225 45.100 -1.020 0.000 0.775 388 G HN 0.124 nan 8.290 nan 0.000 0.543 389 V N 0.703 120.446 119.914 -0.286 0.000 2.427 389 V HA -0.113 3.997 4.120 -0.016 0.000 0.248 389 V C 2.731 178.722 176.094 -0.172 0.000 1.051 389 V CA 1.886 64.043 62.300 -0.239 0.000 1.048 389 V CB -0.474 31.276 31.823 -0.121 0.000 0.666 389 V HN 0.395 nan 8.190 nan 0.000 0.456 390 R N 0.135 120.588 120.500 -0.080 0.000 2.083 390 R HA -0.213 4.117 4.340 -0.016 0.000 0.237 390 R C 2.619 178.959 176.300 0.067 0.000 1.137 390 R CA 2.038 58.210 56.100 0.120 0.000 0.951 390 R CB -0.449 29.900 30.300 0.082 0.000 0.851 390 R HN 0.482 nan 8.270 nan 0.000 0.434 391 S N -0.603 115.074 115.700 -0.038 0.000 2.356 391 S HA -0.205 4.255 4.470 -0.016 0.000 0.223 391 S C 1.798 176.325 174.600 -0.122 0.000 1.032 391 S CA 1.258 59.450 58.200 -0.013 0.000 1.005 391 S CB -0.482 62.783 63.200 0.108 0.000 0.867 391 S HN 0.561 nan 8.310 nan 0.000 0.449 392 Y N 1.950 121.985 120.300 -0.441 0.000 2.145 392 Y HA -0.007 4.533 4.550 -0.016 0.000 0.286 392 Y C 2.422 178.072 175.900 -0.416 0.000 1.145 392 Y CA 1.465 59.225 58.100 -0.566 0.000 1.148 392 Y CB -0.884 36.765 38.460 -1.351 0.000 0.981 392 Y HN 0.313 nan 8.280 nan 0.000 0.507 393 A N -1.229 121.331 122.820 -0.432 0.000 2.015 393 A HA -0.104 4.206 4.320 -0.016 0.000 0.219 393 A C 2.336 179.662 177.584 -0.430 0.000 1.163 393 A CA 1.647 53.321 52.037 -0.605 0.000 0.646 393 A CB -0.874 17.515 19.000 -1.019 0.000 0.806 393 A HN 0.471 nan 8.150 nan 0.000 0.448 394 S N -0.833 114.758 115.700 -0.181 0.000 2.406 394 S HA -0.072 4.388 4.470 -0.016 0.000 0.228 394 S C 1.820 176.413 174.600 -0.012 0.000 1.020 394 S CA 1.763 60.009 58.200 0.077 0.000 0.965 394 S CB -0.134 63.150 63.200 0.141 0.000 0.798 394 S HN 0.669 nan 8.310 nan 0.000 0.488 395 T N -0.228 114.123 114.554 -0.338 0.000 3.018 395 T HA 0.121 4.461 4.350 -0.016 0.000 0.246 395 T C 0.628 174.631 174.700 -1.161 0.000 1.026 395 T CA 0.348 62.073 62.100 -0.625 0.000 1.081 395 T CB 0.054 68.531 68.868 -0.651 0.000 0.970 395 T HN 0.346 nan 8.240 nan 0.000 0.475 396 H N 0.636 119.158 119.070 -0.915 0.000 2.475 396 H HA 0.158 4.704 4.556 -0.016 0.000 0.276 396 H C 1.333 176.023 175.328 -1.064 0.000 1.126 396 H CA -0.666 54.639 56.048 -1.237 0.000 1.023 396 H CB -0.279 28.748 29.762 -1.225 0.000 1.669 396 H HN 0.593 nan 8.280 nan 0.000 0.573 397 W N 1.344 122.252 121.300 -0.654 0.000 2.387 397 W HA -0.134 4.517 4.660 -0.017 0.000 0.272 397 W C 1.285 177.635 176.519 -0.282 0.000 1.224 397 W CA 0.861 57.942 57.345 -0.440 0.000 1.210 397 W CB -1.075 28.171 29.460 -0.357 0.000 1.125 397 W HN 0.395 nan 8.180 nan 0.000 0.572 398 H N -0.374 118.291 119.070 -0.675 0.000 2.543 398 H HA -0.014 4.532 4.556 -0.016 0.000 0.286 398 H C 1.181 176.397 175.328 -0.187 0.000 1.037 398 H CA 1.346 57.113 56.048 -0.469 0.000 1.250 398 H CB -0.699 28.643 29.762 -0.699 0.000 1.373 398 H HN 0.049 nan 8.280 nan 0.000 0.580 399 T N 0.811 115.394 114.554 0.049 0.000 3.054 399 T HA 0.239 4.579 4.350 -0.016 0.000 0.255 399 T C 1.205 175.927 174.700 0.036 0.000 1.035 399 T CA -0.340 61.803 62.100 0.071 0.000 0.941 399 T CB 0.019 68.947 68.868 0.099 0.000 1.026 399 T HN 0.285 nan 8.240 nan 0.000 0.533 400 L N 1.418 122.646 121.223 0.009 0.000 2.728 400 L HA 0.446 4.777 4.340 -0.016 0.000 0.235 400 L C 1.002 177.865 176.870 -0.012 0.000 1.197 400 L CA -0.346 54.491 54.840 -0.005 0.000 0.992 400 L CB -0.418 41.600 42.059 -0.068 0.000 1.263 400 L HN 0.342 nan 8.230 nan 0.000 0.484 401 G N 0.585 109.391 108.800 0.010 0.000 2.712 401 G HA2 -0.205 3.746 3.960 -0.016 0.000 0.686 401 G HA3 -0.205 3.746 3.960 -0.016 0.000 0.686 401 G C 0.181 175.093 174.900 0.021 0.000 1.181 401 G CA -0.114 44.986 45.100 0.001 0.000 0.762 401 G HN 0.165 nan 8.290 nan 0.000 0.641 402 K N 0.502 120.914 120.400 0.019 0.000 2.020 402 K HA -0.174 4.136 4.320 -0.016 0.000 0.212 402 K C 2.231 178.852 176.600 0.034 0.000 1.050 402 K CA 2.417 58.727 56.287 0.037 0.000 0.929 402 K CB -0.191 32.320 32.500 0.019 0.000 0.714 402 K HN 0.569 nan 8.250 nan 0.000 0.443 403 N N -0.537 118.169 118.700 0.009 0.000 2.368 403 N HA -0.046 4.684 4.740 -0.016 0.000 0.178 403 N C 1.674 177.183 175.510 -0.001 0.000 1.021 403 N CA 0.642 53.695 53.050 0.005 0.000 0.875 403 N CB 0.129 38.618 38.487 0.004 0.000 1.020 403 N HN -0.095 nan 8.380 nan 0.000 0.433 404 V N 0.804 120.712 119.914 -0.010 0.000 2.287 404 V HA -0.178 3.933 4.120 -0.016 0.000 0.248 404 V C 2.331 178.295 176.094 -0.217 0.000 1.053 404 V CA 2.242 64.503 62.300 -0.066 0.000 1.027 404 V CB -1.185 30.604 31.823 -0.057 0.000 0.646 404 V HN 0.470 nan 8.190 nan 0.000 0.447 405 G N -1.070 107.672 108.800 -0.098 0.000 2.408 405 G HA2 -0.201 3.749 3.960 -0.016 0.000 0.217 405 G HA3 -0.201 3.749 3.960 -0.016 0.000 0.217 405 G C 1.464 176.333 174.900 -0.052 0.000 1.150 405 G CA 0.694 45.782 45.100 -0.020 0.000 0.776 405 G HN 0.556 nan 8.290 nan 0.000 0.542 406 E N 0.259 120.425 120.200 -0.056 0.000 2.110 406 E HA -0.124 4.216 4.350 -0.016 0.000 0.193 406 E C 2.671 179.135 176.600 -0.226 0.000 0.988 406 E CA 1.058 57.338 56.400 -0.201 0.000 0.804 406 E CB -0.092 29.557 29.700 -0.084 0.000 0.745 406 E HN 0.420 nan 8.360 nan 0.000 0.458 407 S N 0.557 116.183 115.700 -0.123 0.000 2.355 407 S HA -0.126 4.334 4.470 -0.016 0.000 0.222 407 S C 1.994 176.549 174.600 -0.076 0.000 1.031 407 S CA 0.796 58.980 58.200 -0.027 0.000 0.993 407 S CB -0.168 63.121 63.200 0.149 0.000 0.859 407 S HN 0.183 nan 8.310 nan 0.000 0.453 408 I N 1.502 121.915 120.570 -0.261 0.000 2.264 408 I HA -0.181 3.980 4.170 -0.016 0.000 0.248 408 I C 2.824 178.818 176.117 -0.205 0.000 1.111 408 I CA 1.317 62.453 61.300 -0.274 0.000 1.382 408 I CB -0.377 37.311 38.000 -0.519 0.000 1.060 408 I HN 0.345 nan 8.210 nan 0.000 0.418 409 R N 1.233 121.429 120.500 -0.507 0.000 2.091 409 R HA -0.225 4.105 4.340 -0.016 0.000 0.238 409 R C 1.987 178.072 176.300 -0.358 0.000 1.136 409 R CA 1.914 57.528 56.100 -0.810 0.000 0.959 409 R CB -0.124 29.218 30.300 -1.597 0.000 0.856 409 R HN 0.431 nan 8.270 nan 0.000 0.437 410 E N -1.571 118.503 120.200 -0.211 0.000 2.152 410 E HA -0.114 4.226 4.350 -0.016 0.000 0.192 410 E C -0.373 176.287 176.600 0.101 0.000 0.983 410 E CA 0.934 57.300 56.400 -0.056 0.000 0.818 410 E CB 0.197 29.889 29.700 -0.012 0.000 0.758 410 E HN 0.317 nan 8.360 nan 0.000 0.467 411 Y N -0.258 120.043 120.300 0.002 0.000 2.337 411 Y HA 0.306 4.846 4.550 -0.016 0.000 0.318 411 Y C -1.991 174.024 175.900 0.193 0.000 1.258 411 Y CA -1.471 56.652 58.100 0.039 0.000 1.132 411 Y CB 0.407 38.888 38.460 0.034 0.000 1.307 411 Y HN -0.054 nan 8.280 nan 0.000 0.428 412 F N 2.693 122.170 119.950 -0.788 0.000 2.662 412 F HA 0.853 5.370 4.527 -0.016 0.000 0.312 412 F C -1.770 173.648 175.800 -0.637 0.000 1.113 412 F CA -0.976 56.520 58.000 -0.839 0.000 0.951 412 F CB 2.193 41.001 39.000 -0.320 0.000 1.344 412 F HN 0.551 nan 8.300 nan 0.000 0.462 413 E N 1.600 121.592 120.200 -0.347 0.000 2.314 413 E HA 0.510 4.850 4.350 -0.016 0.000 0.272 413 E C -1.628 175.046 176.600 0.124 0.000 0.884 413 E CA -0.984 55.303 56.400 -0.188 0.000 0.753 413 E CB 2.172 31.817 29.700 -0.092 0.000 1.213 413 E HN 0.595 nan 8.360 nan 0.000 0.432 414 I N 5.046 125.685 120.570 0.115 0.000 2.315 414 I HA 0.351 4.511 4.170 -0.016 0.000 0.291 414 I C -0.039 176.144 176.117 0.110 0.000 1.006 414 I CA -0.336 61.073 61.300 0.181 0.000 1.265 414 I CB 0.511 38.579 38.000 0.113 0.000 1.387 414 I HN 0.490 nan 8.210 nan 0.000 0.475 415 I N 5.733 126.400 120.570 0.161 0.000 2.433 415 I HA 0.436 4.596 4.170 -0.016 0.000 0.292 415 I C -0.049 176.132 176.117 0.106 0.000 1.001 415 I CA -0.240 61.117 61.300 0.095 0.000 1.119 415 I CB 1.950 40.002 38.000 0.087 0.000 1.289 415 I HN 0.550 nan 8.210 nan 0.000 0.438 416 S N 3.016 118.725 115.700 0.016 0.000 2.627 416 S HA 0.950 5.410 4.470 -0.016 0.000 0.283 416 S C 0.057 174.535 174.600 -0.204 0.000 1.127 416 S CA -0.338 57.840 58.200 -0.037 0.000 0.863 416 S CB 1.994 65.209 63.200 0.025 0.000 1.121 416 S HN 1.220 nan 8.310 nan 0.000 0.479 417 G N 1.542 110.110 108.800 -0.387 0.000 2.542 417 G HA2 -0.213 3.737 3.960 -0.016 0.000 0.235 417 G HA3 -0.213 3.737 3.960 -0.016 0.000 0.235 417 G C 0.301 174.725 174.900 -0.794 0.000 1.286 417 G CA 0.153 44.973 45.100 -0.468 0.000 0.904 417 G HN 0.679 nan 8.290 nan 0.000 0.577 418 E N 0.592 120.588 120.200 -0.340 0.000 2.267 418 E HA -0.133 4.207 4.350 -0.016 0.000 0.197 418 E C 2.304 178.814 176.600 -0.150 0.000 0.998 418 E CA 1.739 58.054 56.400 -0.140 0.000 0.830 418 E CB -0.200 29.512 29.700 0.019 0.000 0.751 418 E HN 0.581 nan 8.360 nan 0.000 0.491 419 K N 0.864 121.150 120.400 -0.191 0.000 2.007 419 K HA -0.069 4.242 4.320 -0.016 0.000 0.206 419 K C 2.105 178.631 176.600 -0.122 0.000 1.047 419 K CA 0.416 56.637 56.287 -0.110 0.000 0.937 419 K CB -0.512 31.940 32.500 -0.081 0.000 0.718 419 K HN -0.005 nan 8.250 nan 0.000 0.438 420 L N 0.834 121.915 121.223 -0.236 0.000 2.081 420 L HA -0.107 4.224 4.340 -0.016 0.000 0.212 420 L C 1.718 178.573 176.870 -0.024 0.000 1.080 420 L CA 1.695 56.441 54.840 -0.156 0.000 0.754 420 L CB -0.515 41.419 42.059 -0.209 0.000 0.893 420 L HN 0.222 nan 8.230 nan 0.000 0.433 421 F N -0.546 119.403 119.950 -0.002 0.000 2.365 421 F HA -0.145 4.373 4.527 -0.015 0.000 0.300 421 F C 2.199 177.983 175.800 -0.026 0.000 1.090 421 F CA 0.349 58.338 58.000 -0.018 0.000 1.408 421 F CB -0.393 38.604 39.000 -0.006 0.000 1.060 421 F HN 0.054 nan 8.300 nan 0.000 0.534 422 K N 0.308 120.781 120.400 0.122 0.000 2.283 422 K HA -0.076 4.234 4.320 -0.016 0.000 0.202 422 K C 0.562 177.180 176.600 0.031 0.000 1.048 422 K CA 0.659 56.985 56.287 0.065 0.000 0.948 422 K CB -0.170 32.354 32.500 0.040 0.000 0.742 422 K HN 0.214 nan 8.250 nan 0.000 0.458 423 E N 1.211 121.409 120.200 -0.003 0.000 2.374 423 E HA 0.076 4.416 4.350 -0.016 0.000 0.260 423 E C -2.261 174.252 176.600 -0.145 0.000 1.101 423 E CA -2.257 54.090 56.400 -0.089 0.000 0.907 423 E CB 0.222 29.805 29.700 -0.195 0.000 1.014 423 E HN -0.050 nan 8.360 nan 0.000 0.427 424 P HA 0.036 nan 4.420 nan 0.000 0.220 424 P C 0.459 177.629 177.300 -0.217 0.000 1.806 424 P CA 0.210 63.229 63.100 -0.135 0.000 0.976 424 P CB -0.277 31.403 31.700 -0.033 0.000 1.952 425 V N -2.442 117.343 119.914 -0.214 0.000 3.382 425 V HA 0.043 4.154 4.120 -0.016 0.000 0.296 425 V C 1.718 177.763 176.094 -0.082 0.000 1.529 425 V CA 0.705 62.890 62.300 -0.191 0.000 1.048 425 V CB -0.522 31.131 31.823 -0.285 0.000 0.878 425 V HN 0.210 nan 8.190 nan 0.000 0.442 426 T N -0.561 113.962 114.554 -0.052 0.000 2.746 426 T HA -0.089 4.251 4.350 -0.016 0.000 0.267 426 T C 2.071 176.735 174.700 -0.060 0.000 1.039 426 T CA 2.025 64.098 62.100 -0.045 0.000 1.142 426 T CB -0.666 68.169 68.868 -0.055 0.000 0.866 426 T HN 0.965 nan 8.240 nan 0.000 0.444 427 A N 2.262 125.051 122.820 -0.051 0.000 1.873 427 A HA -0.183 4.127 4.320 -0.016 0.000 0.218 427 A C 2.304 179.855 177.584 -0.055 0.000 1.193 427 A CA 2.078 54.087 52.037 -0.047 0.000 0.629 427 A CB -0.878 18.103 19.000 -0.032 0.000 0.826 427 A HN 0.544 nan 8.150 nan 0.000 0.447 428 E N -0.036 120.129 120.200 -0.060 0.000 2.106 428 E HA -0.056 4.285 4.350 -0.016 0.000 0.192 428 E C 1.919 178.476 176.600 -0.072 0.000 0.984 428 E CA 0.784 57.140 56.400 -0.073 0.000 0.806 428 E CB -0.345 29.308 29.700 -0.078 0.000 0.750 428 E HN 0.640 nan 8.360 nan 0.000 0.458 429 L N -0.231 120.959 121.223 -0.055 0.000 2.046 429 L HA -0.225 4.105 4.340 -0.016 0.000 0.208 429 L C 2.255 179.095 176.870 -0.048 0.000 1.077 429 L CA 0.927 55.744 54.840 -0.038 0.000 0.747 429 L CB -0.390 41.670 42.059 0.002 0.000 0.896 429 L HN 0.287 nan 8.230 nan 0.000 0.432 430 C N -0.393 118.870 119.300 -0.062 0.000 2.429 430 C HA -0.158 4.292 4.460 -0.016 0.000 0.277 430 C C 2.783 177.738 174.990 -0.058 0.000 1.262 430 C CA 0.963 59.942 59.018 -0.065 0.000 1.733 430 C CB -0.546 27.151 27.740 -0.071 0.000 2.010 430 C HN 0.526 nan 8.230 nan 0.000 0.483 431 E N 0.794 120.957 120.200 -0.062 0.000 2.047 431 E HA -0.192 4.148 4.350 -0.016 0.000 0.191 431 E C 2.130 178.693 176.600 -0.062 0.000 0.987 431 E CA 1.325 57.686 56.400 -0.065 0.000 0.799 431 E CB -0.532 29.123 29.700 -0.075 0.000 0.752 431 E HN 0.564 nan 8.360 nan 0.000 0.449 432 M N -0.664 118.898 119.600 -0.065 0.000 2.144 432 M HA -0.164 4.306 4.480 -0.016 0.000 0.260 432 M C 1.617 177.899 176.300 -0.029 0.000 1.067 432 M CA 1.590 56.857 55.300 -0.055 0.000 1.095 432 M CB 0.008 32.571 32.600 -0.062 0.000 1.365 432 M HN 0.212 nan 8.290 nan 0.000 0.406 433 M N -1.176 118.408 119.600 -0.026 0.000 2.495 433 M HA 0.172 4.642 4.480 -0.016 0.000 0.237 433 M C 0.962 177.251 176.300 -0.019 0.000 1.131 433 M CA 0.606 55.899 55.300 -0.012 0.000 1.032 433 M CB 0.307 32.902 32.600 -0.009 0.000 1.513 433 M HN 0.527 nan 8.290 nan 0.000 0.488 434 G N 1.768 110.549 108.800 -0.031 0.000 2.246 434 G HA2 -0.196 3.754 3.960 -0.016 0.000 0.273 434 G HA3 -0.196 3.754 3.960 -0.016 0.000 0.273 434 G C -0.083 174.796 174.900 -0.035 0.000 1.055 434 G CA -0.299 44.780 45.100 -0.035 0.000 0.851 434 G HN 0.318 nan 8.290 nan 0.000 0.500 435 V N 0.488 120.377 119.914 -0.041 0.000 2.585 435 V HA 0.198 4.309 4.120 -0.016 0.000 0.296 435 V C 1.214 177.280 176.094 -0.045 0.000 1.035 435 V CA 0.356 62.630 62.300 -0.043 0.000 1.084 435 V CB 0.963 32.755 31.823 -0.053 0.000 0.953 435 V HN 0.456 nan 8.190 nan 0.000 0.483 436 K N 2.838 123.214 120.400 -0.040 0.000 2.117 436 K HA 0.287 4.597 4.320 -0.016 0.000 0.240 436 K C -0.056 176.518 176.600 -0.044 0.000 1.031 436 K CA -0.618 55.644 56.287 -0.042 0.000 0.909 436 K CB 0.666 33.146 32.500 -0.034 0.000 1.097 436 K HN 0.805 nan 8.250 nan 0.000 0.492 437 D N 0.000 120.372 120.400 -0.046 0.000 6.856 437 D HA 0.000 4.630 4.640 -0.016 0.000 0.175 437 D CA 0.000 53.973 54.000 -0.044 0.000 0.868 437 D CB 0.000 40.767 40.800 -0.055 0.000 0.688 437 D HN 0.000 nan 8.370 nan 0.000 0.683