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 3d1a_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKSNV KAAWGKVGGN AGAYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGE KVAAALTKAV GHLDDLPGTL SDLSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHSLLVTLA CHLPNDFTPA VHASLDKFLA NVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.104 176.094 0.016 0.000 1.182 1 V CA 0.000 62.304 62.300 0.006 0.000 1.235 1 V CB 0.000 31.824 31.823 0.002 0.000 1.184 2 L N 0.147 121.380 121.223 0.016 0.000 2.790 2 L HA 0.351 4.691 4.340 -0.001 0.000 0.318 2 L C 0.032 176.910 176.870 0.013 0.000 0.747 2 L CA 0.579 55.433 54.840 0.023 0.000 1.135 2 L CB 1.077 43.156 42.059 0.034 0.000 1.740 2 L HN 0.318 nan 8.230 nan 0.000 0.343 3 S N -1.365 114.342 115.700 0.011 0.000 4.383 3 S HA 0.889 5.358 4.470 -0.001 0.000 0.216 3 S C 0.036 174.635 174.600 -0.001 0.000 1.122 3 S CA 0.806 59.008 58.200 0.003 0.000 1.745 3 S CB 1.386 64.588 63.200 0.002 0.000 1.094 3 S HN 1.016 nan 8.310 nan 0.000 0.754 4 A N -0.357 122.460 122.820 -0.004 0.000 1.519 4 A HA 0.677 4.997 4.320 -0.001 0.000 0.210 4 A C 1.873 179.451 177.584 -0.010 0.000 1.889 4 A CA 1.065 53.097 52.037 -0.008 0.000 1.478 4 A CB -1.200 17.795 19.000 -0.007 0.000 1.432 4 A HN 1.173 nan 8.150 nan 0.000 0.340 5 A N 0.602 123.417 122.820 -0.008 0.000 2.024 5 A HA -0.142 4.177 4.320 -0.001 0.000 0.220 5 A C 1.577 179.156 177.584 -0.009 0.000 1.164 5 A CA 2.152 54.185 52.037 -0.008 0.000 0.643 5 A CB -0.545 18.451 19.000 -0.006 0.000 0.806 5 A HN 0.457 nan 8.150 nan 0.000 0.451 6 D N -0.127 120.269 120.400 -0.007 0.000 2.084 6 D HA -0.116 4.523 4.640 -0.001 0.000 0.194 6 D C 1.949 178.235 176.300 -0.024 0.000 0.990 6 D CA 1.431 55.428 54.000 -0.005 0.000 0.826 6 D CB -0.293 40.512 40.800 0.008 0.000 0.971 6 D HN 0.468 nan 8.370 nan 0.000 0.453 7 K N 0.557 120.940 120.400 -0.029 0.000 2.074 7 K HA -0.135 4.184 4.320 -0.001 0.000 0.209 7 K C 2.231 178.799 176.600 -0.053 0.000 1.048 7 K CA 1.361 57.616 56.287 -0.053 0.000 0.926 7 K CB -0.225 32.251 32.500 -0.040 0.000 0.713 7 K HN -0.014 nan 8.250 nan 0.000 0.444 8 S N 1.091 116.773 115.700 -0.030 0.000 2.356 8 S HA -0.181 4.289 4.470 -0.001 0.000 0.223 8 S C 1.640 176.232 174.600 -0.013 0.000 1.032 8 S CA 1.684 59.872 58.200 -0.020 0.000 1.005 8 S CB -0.363 62.830 63.200 -0.011 0.000 0.867 8 S HN 0.326 nan 8.310 nan 0.000 0.449 9 N N 0.134 118.827 118.700 -0.012 0.000 2.104 9 N HA -0.100 4.640 4.740 -0.001 0.000 0.190 9 N C 1.744 177.257 175.510 0.004 0.000 1.024 9 N CA 1.506 54.557 53.050 0.002 0.000 0.853 9 N CB -0.259 38.228 38.487 0.000 0.000 1.008 9 N HN 0.241 nan 8.380 nan 0.000 0.424 10 V N 1.577 121.462 119.914 -0.047 0.000 2.270 10 V HA -0.231 3.888 4.120 -0.001 0.000 0.245 10 V C 2.035 178.085 176.094 -0.072 0.000 1.043 10 V CA 1.641 63.867 62.300 -0.124 0.000 1.014 10 V CB -0.423 31.198 31.823 -0.336 0.000 0.645 10 V HN 0.275 nan 8.190 nan 0.000 0.447 11 K N 0.377 120.736 120.400 -0.068 0.000 2.032 11 K HA -0.192 4.128 4.320 -0.001 0.000 0.209 11 K C 2.310 178.958 176.600 0.080 0.000 1.048 11 K CA 1.644 57.939 56.287 0.013 0.000 0.927 11 K CB -0.509 31.984 32.500 -0.012 0.000 0.712 11 K HN 0.477 nan 8.250 nan 0.000 0.441 12 A N 1.591 124.443 122.820 0.052 0.000 1.858 12 A HA -0.141 4.178 4.320 -0.001 0.000 0.216 12 A C 2.421 180.062 177.584 0.095 0.000 1.190 12 A CA 1.985 54.058 52.037 0.060 0.000 0.617 12 A CB -0.847 18.177 19.000 0.041 0.000 0.827 12 A HN 0.350 nan 8.150 nan 0.000 0.443 13 A N -1.938 120.958 122.820 0.127 0.000 1.933 13 A HA -0.173 4.147 4.320 -0.001 0.000 0.218 13 A C 2.133 179.866 177.584 0.248 0.000 1.175 13 A CA 1.213 53.360 52.037 0.184 0.000 0.628 13 A CB -0.834 18.296 19.000 0.217 0.000 0.814 13 A HN 0.820 nan 8.150 nan 0.000 0.444 14 W N 0.530 121.836 121.300 0.010 0.000 2.402 14 W HA -0.114 4.546 4.660 0.001 0.000 0.286 14 W C 2.178 178.702 176.519 0.008 0.000 1.221 14 W CA 1.039 58.390 57.345 0.010 0.000 1.257 14 W CB -0.217 29.218 29.460 -0.042 0.000 1.120 14 W HN 0.446 nan 8.180 nan 0.000 0.551 15 G N 1.078 109.938 108.800 0.100 0.000 2.446 15 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.217 15 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.217 15 G C 1.448 176.319 174.900 -0.048 0.000 1.168 15 G CA 0.954 46.059 45.100 0.010 0.000 0.771 15 G HN 0.096 nan 8.290 nan 0.000 0.551 16 K N 0.597 120.988 120.400 -0.015 0.000 2.432 16 K HA 0.135 4.454 4.320 -0.001 0.000 0.196 16 K C 2.321 178.883 176.600 -0.063 0.000 1.038 16 K CA 0.172 56.448 56.287 -0.019 0.000 0.986 16 K CB -0.235 32.284 32.500 0.032 0.000 0.782 16 K HN 0.338 nan 8.250 nan 0.000 0.485 17 V N 0.778 120.596 119.914 -0.159 0.000 2.239 17 V HA -0.072 4.047 4.120 -0.001 0.000 0.242 17 V C 1.711 177.557 176.094 -0.414 0.000 1.038 17 V CA 1.947 64.057 62.300 -0.317 0.000 1.002 17 V CB -1.085 30.324 31.823 -0.690 0.000 0.641 17 V HN 0.593 nan 8.190 nan 0.000 0.449 18 G N -0.142 108.395 108.800 -0.438 0.000 2.514 18 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.265 18 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.265 18 G C 0.873 175.585 174.900 -0.313 0.000 1.150 18 G CA 0.146 45.066 45.100 -0.300 0.000 0.959 18 G HN 1.137 nan 8.290 nan 0.000 0.556 19 G N 0.165 108.819 108.800 -0.242 0.000 2.882 19 G HA2 0.175 4.134 3.960 -0.001 0.000 0.206 19 G HA3 0.175 4.134 3.960 -0.001 0.000 0.206 19 G C 1.073 175.788 174.900 -0.309 0.000 1.155 19 G CA 1.334 46.303 45.100 -0.217 0.000 0.800 19 G HN 0.546 nan 8.290 nan 0.000 0.524 20 N N 0.355 118.766 118.700 -0.482 0.000 2.280 20 N HA 0.177 4.917 4.740 -0.001 0.000 0.192 20 N C 2.207 177.202 175.510 -0.858 0.000 1.109 20 N CA 0.524 53.115 53.050 -0.765 0.000 0.855 20 N CB 0.385 38.190 38.487 -1.138 0.000 0.974 20 N HN 0.233 nan 8.380 nan 0.000 0.482 21 A N 0.828 123.298 122.820 -0.583 0.000 1.859 21 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 21 A C 2.322 179.807 177.584 -0.165 0.000 1.198 21 A CA 2.134 53.940 52.037 -0.386 0.000 0.629 21 A CB -1.320 17.532 19.000 -0.246 0.000 0.830 21 A HN 0.307 nan 8.150 nan 0.000 0.446 22 G N -0.760 107.959 108.800 -0.134 0.000 2.469 22 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.219 22 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.219 22 G C 1.726 176.588 174.900 -0.063 0.000 1.150 22 G CA 1.747 46.811 45.100 -0.060 0.000 0.763 22 G HN 0.954 nan 8.290 nan 0.000 0.561 23 A N -0.449 122.285 122.820 -0.144 0.000 1.968 23 A HA 0.133 4.453 4.320 -0.001 0.000 0.217 23 A C 2.183 179.797 177.584 0.049 0.000 1.169 23 A CA 1.221 53.203 52.037 -0.092 0.000 0.638 23 A CB -0.390 18.512 19.000 -0.165 0.000 0.812 23 A HN 0.383 nan 8.150 nan 0.000 0.446 24 Y N -0.026 120.191 120.300 -0.139 0.000 2.475 24 Y HA 0.091 4.641 4.550 -0.001 0.000 0.289 24 Y C 2.577 178.457 175.900 -0.033 0.000 1.121 24 Y CA -0.091 57.935 58.100 -0.123 0.000 1.257 24 Y CB -1.302 37.049 38.460 -0.181 0.000 1.026 24 Y HN 0.301 nan 8.280 nan 0.000 0.555 25 G N -0.192 108.687 108.800 0.132 0.000 2.404 25 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.215 25 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.215 25 G C 1.942 176.863 174.900 0.035 0.000 1.174 25 G CA 1.000 46.150 45.100 0.083 0.000 0.780 25 G HN 0.407 nan 8.290 nan 0.000 0.537 26 A N 0.503 123.346 122.820 0.037 0.000 1.898 26 A HA 0.028 4.347 4.320 -0.001 0.000 0.216 26 A C 2.120 179.725 177.584 0.035 0.000 1.181 26 A CA 1.929 53.983 52.037 0.028 0.000 0.620 26 A CB -0.429 18.582 19.000 0.019 0.000 0.819 26 A HN 0.451 nan 8.150 nan 0.000 0.442 27 E N -0.061 120.177 120.200 0.064 0.000 2.038 27 E HA -0.174 4.176 4.350 -0.001 0.000 0.195 27 E C 2.235 178.848 176.600 0.022 0.000 1.000 27 E CA 1.124 57.568 56.400 0.073 0.000 0.803 27 E CB -0.262 29.507 29.700 0.114 0.000 0.750 27 E HN 0.525 nan 8.360 nan 0.000 0.448 28 A N 1.093 123.915 122.820 0.004 0.000 1.883 28 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 28 A C 2.238 179.755 177.584 -0.112 0.000 1.186 28 A CA 1.451 53.462 52.037 -0.043 0.000 0.624 28 A CB -0.807 18.181 19.000 -0.020 0.000 0.822 28 A HN 0.303 nan 8.150 nan 0.000 0.444 29 L N -0.891 120.249 121.223 -0.139 0.000 2.012 29 L HA -0.246 4.094 4.340 -0.001 0.000 0.210 29 L C 2.682 179.371 176.870 -0.301 0.000 1.073 29 L CA 2.005 56.647 54.840 -0.330 0.000 0.748 29 L CB -0.556 41.372 42.059 -0.218 0.000 0.891 29 L HN 0.648 nan 8.230 nan 0.000 0.431 30 E N 0.463 120.656 120.200 -0.012 0.000 2.038 30 E HA -0.264 4.085 4.350 -0.001 0.000 0.195 30 E C 2.361 178.982 176.600 0.036 0.000 1.000 30 E CA 1.332 57.803 56.400 0.120 0.000 0.803 30 E CB 0.009 29.793 29.700 0.141 0.000 0.750 30 E HN 0.302 nan 8.360 nan 0.000 0.448 31 R N -0.117 120.370 120.500 -0.021 0.000 2.105 31 R HA -0.149 4.191 4.340 -0.001 0.000 0.239 31 R C 2.526 178.796 176.300 -0.050 0.000 1.135 31 R CA 1.804 57.878 56.100 -0.043 0.000 0.967 31 R CB -0.309 29.955 30.300 -0.059 0.000 0.861 31 R HN 0.389 nan 8.270 nan 0.000 0.442 32 M N -0.279 119.260 119.600 -0.102 0.000 2.175 32 M HA -0.136 4.343 4.480 -0.001 0.000 0.264 32 M C 1.157 177.417 176.300 -0.067 0.000 1.063 32 M CA 1.682 56.945 55.300 -0.062 0.000 1.119 32 M CB 0.061 32.499 32.600 -0.270 0.000 1.377 32 M HN 0.030 nan 8.290 nan 0.000 0.415 33 F N 0.465 120.428 119.950 0.021 0.000 2.206 33 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 33 F C 2.044 177.843 175.800 -0.001 0.000 1.090 33 F CA 1.120 59.125 58.000 0.009 0.000 1.323 33 F CB -0.841 38.129 39.000 -0.049 0.000 1.028 33 F HN 0.105 nan 8.300 nan 0.000 0.492 34 L N -1.230 120.068 121.223 0.124 0.000 2.044 34 L HA -0.157 4.182 4.340 -0.001 0.000 0.205 34 L C 2.435 179.245 176.870 -0.100 0.000 1.075 34 L CA 1.261 56.114 54.840 0.021 0.000 0.747 34 L CB -0.786 41.272 42.059 -0.003 0.000 0.903 34 L HN 0.024 nan 8.230 nan 0.000 0.435 35 S N -0.711 114.842 115.700 -0.245 0.000 2.406 35 S HA -0.010 4.459 4.470 -0.001 0.000 0.228 35 S C 0.275 174.322 174.600 -0.921 0.000 1.020 35 S CA 0.947 58.745 58.200 -0.671 0.000 0.965 35 S CB -0.015 62.611 63.200 -0.958 0.000 0.798 35 S HN 0.185 nan 8.310 nan 0.000 0.488 36 F N 0.462 120.443 119.950 0.051 0.000 2.660 36 F HA 0.403 4.930 4.527 -0.000 0.000 0.352 36 F C -2.435 173.424 175.800 0.099 0.000 1.257 36 F CA -2.486 55.548 58.000 0.058 0.000 1.200 36 F CB 1.067 40.088 39.000 0.036 0.000 1.473 36 F HN -0.070 nan 8.300 nan 0.000 0.561 37 P HA -0.131 nan 4.420 nan 0.000 0.225 37 P C 1.697 179.125 177.300 0.214 0.000 1.148 37 P CA 1.382 64.595 63.100 0.188 0.000 0.779 37 P CB -0.056 31.711 31.700 0.111 0.000 0.780 38 T N -4.412 110.271 114.554 0.214 0.000 3.072 38 T HA -0.094 4.256 4.350 -0.001 0.000 0.266 38 T C 1.554 176.416 174.700 0.272 0.000 1.127 38 T CA 1.554 63.769 62.100 0.191 0.000 1.107 38 T CB -1.515 67.445 68.868 0.153 0.000 0.910 38 T HN 0.206 nan 8.240 nan 0.000 0.513 39 T N -0.358 114.408 114.554 0.354 0.000 3.055 39 T HA 0.156 4.505 4.350 -0.001 0.000 0.265 39 T C 1.764 176.892 174.700 0.713 0.000 1.111 39 T CA 0.227 62.623 62.100 0.494 0.000 1.118 39 T CB -0.328 68.720 68.868 0.299 0.000 0.909 39 T HN 0.402 nan 8.240 nan 0.000 0.501 40 K N 1.483 122.215 120.400 0.554 0.000 2.211 40 K HA -0.092 4.227 4.320 -0.001 0.000 0.204 40 K C 2.586 179.363 176.600 0.295 0.000 1.047 40 K CA 1.753 58.246 56.287 0.344 0.000 0.935 40 K CB -0.490 32.087 32.500 0.128 0.000 0.728 40 K HN 0.668 nan 8.250 nan 0.000 0.452 41 T N -1.877 112.809 114.554 0.220 0.000 2.995 41 T HA -0.125 4.225 4.350 -0.001 0.000 0.269 41 T C 1.596 176.283 174.700 -0.023 0.000 1.091 41 T CA 0.721 62.846 62.100 0.042 0.000 1.128 41 T CB -0.343 68.465 68.868 -0.100 0.000 0.891 41 T HN 0.145 nan 8.240 nan 0.000 0.492 42 Y N 0.809 121.202 120.300 0.156 0.000 2.571 42 Y HA 0.274 4.824 4.550 -0.000 0.000 0.294 42 Y C 0.532 176.251 175.900 -0.302 0.000 1.141 42 Y CA -0.067 57.964 58.100 -0.114 0.000 1.308 42 Y CB -0.261 38.052 38.460 -0.245 0.000 1.002 42 Y HN 0.294 nan 8.280 nan 0.000 0.551 43 F N 0.066 120.153 119.950 0.227 0.000 2.597 43 F HA 0.331 4.857 4.527 -0.001 0.000 0.336 43 F C -1.865 174.036 175.800 0.168 0.000 1.432 43 F CA -1.953 56.162 58.000 0.192 0.000 1.120 43 F CB 0.654 39.526 39.000 -0.214 0.000 1.253 43 F HN -0.131 nan 8.300 nan 0.000 0.546 44 P HA -0.170 nan 4.420 nan 0.000 0.225 44 P C 1.205 178.642 177.300 0.229 0.000 1.156 44 P CA 1.475 64.703 63.100 0.214 0.000 0.787 44 P CB -0.124 31.662 31.700 0.142 0.000 0.802 45 H N -2.217 116.934 119.070 0.135 0.000 2.539 45 H HA 0.189 4.745 4.556 -0.001 0.000 0.267 45 H C 0.003 175.307 175.328 -0.039 0.000 0.982 45 H CA -0.576 55.487 56.048 0.027 0.000 1.146 45 H CB -1.108 28.630 29.762 -0.040 0.000 1.382 45 H HN 0.057 nan 8.280 nan 0.000 0.577 46 F N 2.165 121.928 119.950 -0.311 0.000 2.394 46 F HA 0.154 4.681 4.527 -0.001 0.000 0.340 46 F C 0.779 176.483 175.800 -0.159 0.000 1.105 46 F CA -0.953 56.884 58.000 -0.273 0.000 1.124 46 F CB 1.062 39.885 39.000 -0.295 0.000 1.145 46 F HN -0.023 nan 8.300 nan 0.000 0.505 47 D N 4.160 124.564 120.400 0.007 0.000 2.382 47 D HA 0.045 4.684 4.640 -0.001 0.000 0.259 47 D C 0.335 176.640 176.300 0.007 0.000 1.224 47 D CA 0.452 54.454 54.000 0.003 0.000 0.894 47 D CB 0.667 41.464 40.800 -0.006 0.000 1.127 47 D HN 0.532 nan 8.370 nan 0.000 0.487 48 L N 2.862 124.047 121.223 -0.063 0.000 2.700 48 L HA 0.068 4.408 4.340 -0.001 0.000 0.234 48 L C 0.989 177.816 176.870 -0.072 0.000 1.156 48 L CA -0.242 54.498 54.840 -0.167 0.000 0.946 48 L CB -0.106 41.743 42.059 -0.350 0.000 1.216 48 L HN 0.295 nan 8.230 nan 0.000 0.493 49 S N -2.082 113.609 115.700 -0.015 0.000 2.601 49 S HA 0.120 4.590 4.470 -0.001 0.000 0.271 49 S C -0.010 174.628 174.600 0.064 0.000 1.305 49 S CA -0.541 57.679 58.200 0.032 0.000 1.022 49 S CB 0.794 64.014 63.200 0.033 0.000 0.940 49 S HN 0.317 nan 8.310 nan 0.000 0.525 50 H N 1.127 120.206 119.070 0.014 0.000 3.140 50 H HA 0.339 4.894 4.556 -0.001 0.000 0.316 50 H C 1.640 176.983 175.328 0.025 0.000 0.986 50 H CA 1.967 58.029 56.048 0.024 0.000 1.397 50 H CB -0.261 29.512 29.762 0.020 0.000 1.377 50 H HN 1.239 nan 8.280 nan 0.000 0.585 51 G N 2.979 111.503 108.800 -0.461 0.000 2.195 51 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.246 51 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.246 51 G C 0.411 175.248 174.900 -0.106 0.000 0.984 51 G CA 0.382 45.309 45.100 -0.288 0.000 0.633 51 G HN 1.138 nan 8.290 nan 0.000 0.525 52 S N 0.439 116.104 115.700 -0.058 0.000 2.560 52 S HA 0.593 5.063 4.470 -0.001 0.000 0.284 52 S C 1.782 176.391 174.600 0.015 0.000 1.327 52 S CA 0.625 58.822 58.200 -0.005 0.000 1.055 52 S CB 1.641 64.852 63.200 0.019 0.000 0.868 52 S HN 1.799 nan 8.310 nan 0.000 0.506 53 A N 2.973 125.805 122.820 0.020 0.000 1.978 53 A HA -0.133 4.186 4.320 -0.001 0.000 0.220 53 A C 2.321 179.954 177.584 0.081 0.000 1.170 53 A CA 1.709 53.766 52.037 0.035 0.000 0.636 53 A CB -0.874 18.137 19.000 0.019 0.000 0.810 53 A HN 0.953 nan 8.150 nan 0.000 0.448 54 Q N -0.685 119.174 119.800 0.098 0.000 2.079 54 Q HA -0.104 4.235 4.340 -0.001 0.000 0.200 54 Q C 2.174 178.428 176.000 0.424 0.000 0.974 54 Q CA 1.638 57.567 55.803 0.210 0.000 0.840 54 Q CB -0.297 28.489 28.738 0.080 0.000 0.898 54 Q HN 0.511 nan 8.270 nan 0.000 0.430 55 V N 1.285 121.359 119.914 0.266 0.000 2.237 55 V HA -0.295 3.824 4.120 -0.001 0.000 0.245 55 V C 2.060 178.246 176.094 0.153 0.000 1.046 55 V CA 1.821 64.224 62.300 0.172 0.000 1.007 55 V CB -0.555 31.315 31.823 0.077 0.000 0.638 55 V HN 0.320 nan 8.190 nan 0.000 0.445 56 K N 0.245 120.702 120.400 0.094 0.000 2.030 56 K HA -0.265 4.054 4.320 -0.001 0.000 0.222 56 K C 2.224 178.885 176.600 0.101 0.000 1.056 56 K CA 2.020 58.346 56.287 0.064 0.000 0.957 56 K CB -1.030 31.491 32.500 0.035 0.000 0.727 56 K HN 0.566 nan 8.250 nan 0.000 0.452 57 G N 0.484 109.369 108.800 0.143 0.000 2.476 57 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.218 57 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.218 57 G C 1.367 176.402 174.900 0.225 0.000 1.164 57 G CA 1.611 46.811 45.100 0.166 0.000 0.768 57 G HN 0.388 nan 8.290 nan 0.000 0.560 58 H N 0.788 119.972 119.070 0.190 0.000 2.357 58 H HA 0.044 4.600 4.556 -0.001 0.000 0.301 58 H C 2.713 178.108 175.328 0.113 0.000 1.082 58 H CA 1.655 57.814 56.048 0.186 0.000 1.342 58 H CB -0.636 29.235 29.762 0.182 0.000 1.389 58 H HN 0.232 nan 8.280 nan 0.000 0.511 59 G N 0.231 109.048 108.800 0.029 0.000 2.440 59 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.218 59 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.218 59 G C 1.597 176.488 174.900 -0.015 0.000 1.154 59 G CA 0.908 45.991 45.100 -0.027 0.000 0.767 59 G HN 0.509 nan 8.290 nan 0.000 0.552 60 E N 0.304 120.515 120.200 0.018 0.000 2.033 60 E HA -0.145 4.204 4.350 -0.001 0.000 0.199 60 E C 2.532 179.151 176.600 0.032 0.000 1.011 60 E CA 1.202 57.619 56.400 0.028 0.000 0.815 60 E CB -0.120 29.606 29.700 0.042 0.000 0.755 60 E HN 0.363 nan 8.360 nan 0.000 0.451 61 K N 0.372 120.785 120.400 0.023 0.000 2.217 61 K HA -0.055 4.265 4.320 -0.001 0.000 0.202 61 K C 2.130 178.724 176.600 -0.009 0.000 1.051 61 K CA 0.527 56.833 56.287 0.032 0.000 0.952 61 K CB 0.144 32.696 32.500 0.087 0.000 0.736 61 K HN -0.008 nan 8.250 nan 0.000 0.453 62 V N 1.462 121.313 119.914 -0.105 0.000 2.244 62 V HA -0.239 3.881 4.120 -0.001 0.000 0.244 62 V C 2.384 178.510 176.094 0.054 0.000 1.042 62 V CA 2.059 64.318 62.300 -0.069 0.000 1.006 62 V CB -0.660 31.072 31.823 -0.151 0.000 0.641 62 V HN 0.322 nan 8.190 nan 0.000 0.446 63 A N 0.112 122.991 122.820 0.097 0.000 1.917 63 A HA -0.234 4.085 4.320 -0.001 0.000 0.219 63 A C 2.384 180.116 177.584 0.247 0.000 1.182 63 A CA 2.494 54.672 52.037 0.236 0.000 0.633 63 A CB -0.900 18.210 19.000 0.184 0.000 0.819 63 A HN 0.626 nan 8.150 nan 0.000 0.448 64 A N -0.535 122.373 122.820 0.147 0.000 1.972 64 A HA 0.205 4.525 4.320 -0.001 0.000 0.219 64 A C 2.448 180.100 177.584 0.114 0.000 1.169 64 A CA 1.942 54.058 52.037 0.132 0.000 0.635 64 A CB -0.836 18.217 19.000 0.088 0.000 0.810 64 A HN 1.051 nan 8.150 nan 0.000 0.446 65 A N -0.306 122.568 122.820 0.090 0.000 1.898 65 A HA 0.037 4.357 4.320 -0.001 0.000 0.216 65 A C 2.118 179.737 177.584 0.058 0.000 1.181 65 A CA 1.391 53.467 52.037 0.064 0.000 0.620 65 A CB -0.532 18.504 19.000 0.061 0.000 0.819 65 A HN 0.441 nan 8.150 nan 0.000 0.442 66 L N -0.651 120.611 121.223 0.065 0.000 2.093 66 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 66 L C 2.760 179.581 176.870 -0.083 0.000 1.085 66 L CA 1.648 56.484 54.840 -0.007 0.000 0.755 66 L CB -0.744 41.264 42.059 -0.084 0.000 0.904 66 L HN 0.327 nan 8.230 nan 0.000 0.435 67 T N -0.551 114.082 114.554 0.132 0.000 2.684 67 T HA -0.278 4.071 4.350 -0.001 0.000 0.267 67 T C 1.935 176.710 174.700 0.126 0.000 1.036 67 T CA 1.550 63.804 62.100 0.258 0.000 1.148 67 T CB -0.154 68.947 68.868 0.389 0.000 0.863 67 T HN 0.246 nan 8.240 nan 0.000 0.436 68 K N 0.931 121.400 120.400 0.115 0.000 2.063 68 K HA -0.098 4.221 4.320 -0.001 0.000 0.208 68 K C 2.541 179.226 176.600 0.142 0.000 1.048 68 K CA 1.349 57.703 56.287 0.110 0.000 0.928 68 K CB -0.353 32.160 32.500 0.021 0.000 0.713 68 K HN 0.299 nan 8.250 nan 0.000 0.442 69 A N 0.799 123.671 122.820 0.087 0.000 1.865 69 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 69 A C 2.263 179.913 177.584 0.111 0.000 1.191 69 A CA 1.830 53.954 52.037 0.145 0.000 0.623 69 A CB -0.805 18.328 19.000 0.221 0.000 0.826 69 A HN 0.180 nan 8.150 nan 0.000 0.444 70 V N 0.128 119.981 119.914 -0.102 0.000 2.380 70 V HA -0.242 3.878 4.120 -0.001 0.000 0.251 70 V C 2.764 178.804 176.094 -0.091 0.000 1.063 70 V CA 1.996 64.117 62.300 -0.299 0.000 1.055 70 V CB -1.533 30.016 31.823 -0.455 0.000 0.657 70 V HN 0.647 nan 8.190 nan 0.000 0.455 71 G N -0.994 107.832 108.800 0.043 0.000 2.448 71 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.219 71 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.219 71 G C 0.756 175.563 174.900 -0.156 0.000 1.127 71 G CA 0.824 45.936 45.100 0.020 0.000 0.766 71 G HN 0.697 nan 8.290 nan 0.000 0.552 72 H N -0.896 118.167 119.070 -0.012 0.000 2.591 72 H HA 0.365 4.920 4.556 -0.001 0.000 0.241 72 H C 1.341 176.674 175.328 0.008 0.000 1.292 72 H CA -0.577 55.471 56.048 0.001 0.000 1.022 72 H CB 0.181 29.949 29.762 0.011 0.000 1.875 72 H HN 0.118 nan 8.280 nan 0.000 0.570 73 L N -0.248 121.011 121.223 0.059 0.000 2.549 73 L HA -0.116 4.224 4.340 -0.001 0.000 0.230 73 L C 1.105 178.004 176.870 0.049 0.000 1.162 73 L CA 1.112 55.983 54.840 0.051 0.000 0.834 73 L CB 0.127 42.176 42.059 -0.016 0.000 0.947 73 L HN 0.417 nan 8.230 nan 0.000 0.452 74 D N -0.942 119.483 120.400 0.042 0.000 2.367 74 D HA -0.019 4.621 4.640 -0.001 0.000 0.207 74 D C 0.139 176.465 176.300 0.044 0.000 1.034 74 D CA 0.602 54.621 54.000 0.032 0.000 0.861 74 D CB 0.560 41.366 40.800 0.011 0.000 0.943 74 D HN 0.178 nan 8.370 nan 0.000 0.515 75 D N 0.213 120.656 120.400 0.072 0.000 2.849 75 D HA 0.147 4.786 4.640 -0.001 0.000 0.314 75 D C 1.262 177.595 176.300 0.055 0.000 1.210 75 D CA -0.142 53.894 54.000 0.060 0.000 0.756 75 D CB 0.097 40.934 40.800 0.061 0.000 1.222 75 D HN -0.116 nan 8.370 nan 0.000 0.521 76 L N 0.826 122.076 121.223 0.046 0.000 2.093 76 L HA 0.038 4.378 4.340 -0.001 0.000 0.208 76 L C -0.617 176.248 176.870 -0.009 0.000 1.085 76 L CA 1.045 55.900 54.840 0.025 0.000 0.755 76 L CB -1.146 40.928 42.059 0.026 0.000 0.904 76 L HN 0.260 nan 8.230 nan 0.000 0.435 77 P HA -0.152 nan 4.420 nan 0.000 0.215 77 P C 1.619 178.907 177.300 -0.020 0.000 1.157 77 P CA 1.803 64.890 63.100 -0.023 0.000 0.868 77 P CB -0.184 31.507 31.700 -0.016 0.000 0.788 78 G N -0.582 108.213 108.800 -0.009 0.000 2.404 78 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.215 78 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.215 78 G C 1.535 176.418 174.900 -0.028 0.000 1.174 78 G CA 1.863 46.956 45.100 -0.010 0.000 0.780 78 G HN 0.361 nan 8.290 nan 0.000 0.537 79 T N -0.745 113.785 114.554 -0.041 0.000 2.951 79 T HA 0.134 4.483 4.350 -0.001 0.000 0.268 79 T C 2.133 176.785 174.700 -0.080 0.000 1.073 79 T CA 0.699 62.739 62.100 -0.099 0.000 1.134 79 T CB -0.098 68.653 68.868 -0.194 0.000 0.884 79 T HN 0.166 nan 8.240 nan 0.000 0.479 80 L N 0.907 122.099 121.223 -0.051 0.000 2.640 80 L HA 0.315 4.654 4.340 -0.001 0.000 0.230 80 L C 2.693 179.544 176.870 -0.032 0.000 1.123 80 L CA -0.023 54.794 54.840 -0.038 0.000 0.900 80 L CB -0.166 41.870 42.059 -0.038 0.000 1.146 80 L HN 0.282 nan 8.230 nan 0.000 0.484 81 S N 0.927 116.606 115.700 -0.034 0.000 2.368 81 S HA -0.260 4.209 4.470 -0.001 0.000 0.226 81 S C 1.497 176.082 174.600 -0.026 0.000 1.044 81 S CA 2.313 60.495 58.200 -0.030 0.000 1.062 81 S CB -0.023 63.164 63.200 -0.022 0.000 0.931 81 S HN 0.455 nan 8.310 nan 0.000 0.440 82 D N 1.096 121.482 120.400 -0.023 0.000 2.104 82 D HA -0.074 4.566 4.640 -0.001 0.000 0.194 82 D C 1.972 178.251 176.300 -0.036 0.000 0.994 82 D CA 1.107 55.094 54.000 -0.022 0.000 0.830 82 D CB -0.516 40.271 40.800 -0.020 0.000 0.959 82 D HN 0.350 nan 8.370 nan 0.000 0.452 83 L N 0.715 121.921 121.223 -0.028 0.000 2.079 83 L HA -0.206 4.134 4.340 -0.001 0.000 0.210 83 L C 2.481 179.350 176.870 -0.003 0.000 1.081 83 L CA 1.499 56.318 54.840 -0.036 0.000 0.752 83 L CB -0.497 41.598 42.059 0.059 0.000 0.896 83 L HN 0.165 nan 8.230 nan 0.000 0.433 84 S N -1.055 114.648 115.700 0.005 0.000 2.368 84 S HA -0.202 4.268 4.470 -0.001 0.000 0.224 84 S C 1.594 176.119 174.600 -0.124 0.000 1.029 84 S CA 1.214 59.390 58.200 -0.041 0.000 0.988 84 S CB -0.341 62.797 63.200 -0.103 0.000 0.838 84 S HN 0.379 nan 8.310 nan 0.000 0.462 85 D N 1.550 121.900 120.400 -0.083 0.000 2.104 85 D HA -0.089 4.550 4.640 -0.001 0.000 0.194 85 D C 1.957 178.219 176.300 -0.063 0.000 0.994 85 D CA 1.326 55.307 54.000 -0.031 0.000 0.830 85 D CB -0.526 40.313 40.800 0.065 0.000 0.959 85 D HN 0.409 nan 8.370 nan 0.000 0.452 86 L N 0.982 122.149 121.223 -0.093 0.000 1.989 86 L HA -0.196 4.143 4.340 -0.001 0.000 0.211 86 L C 2.333 179.115 176.870 -0.147 0.000 1.071 86 L CA 1.828 56.585 54.840 -0.138 0.000 0.749 86 L CB -0.618 41.305 42.059 -0.228 0.000 0.890 86 L HN 0.091 nan 8.230 nan 0.000 0.431 87 H N -0.535 118.512 119.070 -0.037 0.000 2.353 87 H HA -0.043 4.513 4.556 -0.001 0.000 0.300 87 H C 2.038 177.320 175.328 -0.077 0.000 1.090 87 H CA 1.535 57.582 56.048 -0.002 0.000 1.327 87 H CB -0.310 29.526 29.762 0.124 0.000 1.383 87 H HN 0.571 nan 8.280 nan 0.000 0.508 88 A N 0.857 123.554 122.820 -0.205 0.000 1.850 88 A HA -0.083 4.236 4.320 -0.001 0.000 0.212 88 A C 2.091 179.494 177.584 -0.303 0.000 1.208 88 A CA 0.754 52.445 52.037 -0.577 0.000 0.609 88 A CB -0.368 17.818 19.000 -1.357 0.000 0.860 88 A HN 0.354 nan 8.150 nan 0.000 0.448 89 H N -0.020 118.989 119.070 -0.102 0.000 2.403 89 H HA 0.071 4.626 4.556 -0.001 0.000 0.298 89 H C 1.794 177.127 175.328 0.008 0.000 1.059 89 H CA 1.598 57.629 56.048 -0.029 0.000 1.363 89 H CB -0.023 29.714 29.762 -0.041 0.000 1.410 89 H HN 0.491 nan 8.280 nan 0.000 0.528 90 K N 0.018 120.477 120.400 0.097 0.000 2.121 90 K HA 0.138 4.458 4.320 -0.001 0.000 0.203 90 K C 2.263 178.902 176.600 0.065 0.000 1.041 90 K CA 0.227 56.552 56.287 0.064 0.000 0.969 90 K CB 0.340 32.856 32.500 0.027 0.000 0.799 90 K HN 0.021 nan 8.250 nan 0.000 0.456 91 L N 0.552 121.814 121.223 0.064 0.000 2.270 91 L HA 0.087 4.427 4.340 -0.001 0.000 0.210 91 L C 0.130 177.117 176.870 0.194 0.000 1.104 91 L CA 0.232 55.135 54.840 0.106 0.000 0.804 91 L CB -0.048 42.066 42.059 0.091 0.000 0.937 91 L HN 0.178 nan 8.230 nan 0.000 0.450 92 R N -0.115 120.504 120.500 0.197 0.000 3.264 92 R HA -0.143 4.197 4.340 -0.001 0.000 0.251 92 R C -0.551 175.977 176.300 0.380 0.000 0.971 92 R CA -0.155 56.121 56.100 0.293 0.000 0.658 92 R CB -2.065 28.382 30.300 0.246 0.000 1.095 92 R HN 0.042 nan 8.270 nan 0.000 0.443 93 V N 1.489 121.569 119.914 0.277 0.000 2.439 93 V HA -0.012 4.107 4.120 -0.001 0.000 0.271 93 V C 1.036 177.267 176.094 0.229 0.000 1.040 93 V CA -0.187 62.120 62.300 0.010 0.000 1.002 93 V CB 1.053 32.697 31.823 -0.298 0.000 1.000 93 V HN 0.208 nan 8.190 nan 0.000 0.477 94 D N 7.960 128.498 120.400 0.229 0.000 2.586 94 D HA -0.002 4.637 4.640 -0.001 0.000 0.234 94 D C -1.434 174.968 176.300 0.170 0.000 1.132 94 D CA -1.280 52.825 54.000 0.175 0.000 0.860 94 D CB 1.707 42.614 40.800 0.178 0.000 1.159 94 D HN 0.271 nan 8.370 nan 0.000 0.490 95 P HA -0.106 nan 4.420 nan 0.000 0.222 95 P C 1.504 178.954 177.300 0.250 0.000 1.147 95 P CA 0.304 63.607 63.100 0.338 0.000 0.790 95 P CB 0.275 32.056 31.700 0.136 0.000 0.780 96 V N -0.161 119.811 119.914 0.097 0.000 2.688 96 V HA -0.259 3.861 4.120 -0.001 0.000 0.256 96 V C 1.719 177.799 176.094 -0.024 0.000 1.084 96 V CA 1.983 64.299 62.300 0.027 0.000 1.103 96 V CB -1.566 30.258 31.823 0.001 0.000 0.688 96 V HN 0.234 nan 8.190 nan 0.000 0.480 97 N N -0.464 118.193 118.700 -0.073 0.000 2.354 97 N HA -0.018 4.722 4.740 -0.001 0.000 0.179 97 N C 1.621 176.939 175.510 -0.320 0.000 1.021 97 N CA 0.750 53.658 53.050 -0.237 0.000 0.887 97 N CB -0.215 38.071 38.487 -0.335 0.000 0.974 97 N HN 0.405 nan 8.380 nan 0.000 0.437 98 F N 1.866 121.728 119.950 -0.146 0.000 2.091 98 F HA -0.181 4.347 4.527 0.001 0.000 0.299 98 F C 2.176 177.895 175.800 -0.136 0.000 1.103 98 F CA 1.195 59.103 58.000 -0.153 0.000 1.228 98 F CB -0.313 38.595 39.000 -0.153 0.000 0.984 98 F HN -0.083 nan 8.300 nan 0.000 0.477 99 K N 0.421 120.839 120.400 0.030 0.000 2.059 99 K HA -0.214 4.105 4.320 -0.001 0.000 0.212 99 K C 1.924 178.471 176.600 -0.089 0.000 1.050 99 K CA 1.849 58.114 56.287 -0.037 0.000 0.927 99 K CB -0.615 31.839 32.500 -0.076 0.000 0.714 99 K HN 0.310 nan 8.250 nan 0.000 0.447 100 L N 0.331 121.425 121.223 -0.214 0.000 2.141 100 L HA -0.140 4.200 4.340 -0.001 0.000 0.209 100 L C 2.348 179.163 176.870 -0.091 0.000 1.094 100 L CA 0.317 54.962 54.840 -0.325 0.000 0.763 100 L CB -0.432 41.224 42.059 -0.672 0.000 0.908 100 L HN 0.128 nan 8.230 nan 0.000 0.437 101 L N -0.500 120.656 121.223 -0.111 0.000 2.109 101 L HA -0.088 4.251 4.340 -0.001 0.000 0.207 101 L C 2.561 179.418 176.870 -0.023 0.000 1.086 101 L CA 1.582 56.371 54.840 -0.086 0.000 0.760 101 L CB -0.462 41.514 42.059 -0.139 0.000 0.910 101 L HN 0.081 nan 8.230 nan 0.000 0.437 102 S N -1.206 114.495 115.700 0.002 0.000 2.356 102 S HA -0.272 4.198 4.470 -0.001 0.000 0.223 102 S C 1.962 176.612 174.600 0.083 0.000 1.032 102 S CA 1.495 59.714 58.200 0.032 0.000 1.005 102 S CB -0.649 62.568 63.200 0.028 0.000 0.867 102 S HN 0.747 nan 8.310 nan 0.000 0.449 103 H N 1.752 120.834 119.070 0.020 0.000 2.352 103 H HA 0.001 4.557 4.556 -0.001 0.000 0.299 103 H C 2.077 177.445 175.328 0.066 0.000 1.097 103 H CA 1.917 58.001 56.048 0.060 0.000 1.311 103 H CB -0.498 29.306 29.762 0.069 0.000 1.377 103 H HN 0.229 nan 8.280 nan 0.000 0.504 104 S N -0.052 115.619 115.700 -0.049 0.000 2.382 104 S HA -0.124 4.346 4.470 -0.001 0.000 0.228 104 S C 2.276 176.806 174.600 -0.117 0.000 1.027 104 S CA 1.269 59.405 58.200 -0.108 0.000 0.991 104 S CB -0.319 62.872 63.200 -0.015 0.000 0.823 104 S HN 0.334 nan 8.310 nan 0.000 0.469 105 L N 1.124 122.319 121.223 -0.047 0.000 1.994 105 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 105 L C 2.264 179.121 176.870 -0.022 0.000 1.071 105 L CA 1.139 55.982 54.840 0.005 0.000 0.745 105 L CB -0.647 41.459 42.059 0.077 0.000 0.892 105 L HN 0.280 nan 8.230 nan 0.000 0.431 106 L N -1.057 120.162 121.223 -0.007 0.000 1.997 106 L HA -0.295 4.044 4.340 -0.001 0.000 0.216 106 L C 2.527 179.240 176.870 -0.262 0.000 1.074 106 L CA 1.422 56.246 54.840 -0.027 0.000 0.763 106 L CB -1.025 41.076 42.059 0.071 0.000 0.890 106 L HN 0.103 nan 8.230 nan 0.000 0.434 107 V N -0.373 119.365 119.914 -0.294 0.000 2.252 107 V HA -0.346 3.773 4.120 -0.001 0.000 0.249 107 V C 2.578 178.487 176.094 -0.309 0.000 1.056 107 V CA 2.567 64.672 62.300 -0.325 0.000 1.022 107 V CB -1.187 30.432 31.823 -0.340 0.000 0.641 107 V HN 0.525 nan 8.190 nan 0.000 0.445 108 T N 0.739 115.156 114.554 -0.229 0.000 2.607 108 T HA -0.236 4.114 4.350 -0.001 0.000 0.267 108 T C 1.892 176.432 174.700 -0.267 0.000 1.049 108 T CA 2.077 64.061 62.100 -0.194 0.000 1.162 108 T CB -0.483 68.319 68.868 -0.110 0.000 0.863 108 T HN 0.318 nan 8.240 nan 0.000 0.424 109 L N 0.777 121.836 121.223 -0.273 0.000 2.042 109 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 109 L C 3.073 179.624 176.870 -0.532 0.000 1.076 109 L CA 1.423 56.081 54.840 -0.303 0.000 0.749 109 L CB -0.744 41.268 42.059 -0.079 0.000 0.893 109 L HN 0.284 nan 8.230 nan 0.000 0.432 110 A N -1.161 121.134 122.820 -0.875 0.000 1.969 110 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 110 A C 2.335 179.616 177.584 -0.504 0.000 1.169 110 A CA 1.640 53.082 52.037 -0.991 0.000 0.635 110 A CB -1.095 17.295 19.000 -1.017 0.000 0.810 110 A HN 0.559 nan 8.150 nan 0.000 0.445 111 C N -1.173 117.851 119.300 -0.461 0.000 2.419 111 C HA -0.039 4.421 4.460 -0.001 0.000 0.283 111 C C 2.048 176.686 174.990 -0.587 0.000 1.373 111 C CA 0.948 59.671 59.018 -0.492 0.000 1.781 111 C CB -1.381 26.014 27.740 -0.574 0.000 1.886 111 C HN 0.663 nan 8.230 nan 0.000 0.520 112 H N -1.847 117.032 119.070 -0.319 0.000 3.046 112 H HA 0.294 4.850 4.556 -0.001 0.000 0.262 112 H C 0.551 175.805 175.328 -0.124 0.000 1.044 112 H CA 0.392 56.301 56.048 -0.231 0.000 1.209 112 H CB 0.435 29.960 29.762 -0.394 0.000 1.507 112 H HN 0.371 nan 8.280 nan 0.000 0.507 113 L N 2.752 123.942 121.223 -0.055 0.000 3.083 113 L HA 0.206 4.545 4.340 -0.001 0.000 0.286 113 L C -1.639 175.247 176.870 0.026 0.000 1.307 113 L CA -1.116 53.734 54.840 0.016 0.000 0.897 113 L CB 1.120 43.220 42.059 0.069 0.000 1.306 113 L HN -0.064 nan 8.230 nan 0.000 0.569 114 P HA -0.141 nan 4.420 nan 0.000 0.216 114 P C 0.537 177.880 177.300 0.072 0.000 1.150 114 P CA 1.365 64.474 63.100 0.014 0.000 0.837 114 P CB 0.221 31.912 31.700 -0.014 0.000 0.786 115 N N -0.045 118.694 118.700 0.065 0.000 2.279 115 N HA 0.040 4.780 4.740 -0.001 0.000 0.226 115 N C 0.033 175.594 175.510 0.086 0.000 1.126 115 N CA 0.349 53.441 53.050 0.070 0.000 0.846 115 N CB 0.194 38.709 38.487 0.046 0.000 1.050 115 N HN 0.222 nan 8.380 nan 0.000 0.502 116 D N -0.419 120.058 120.400 0.127 0.000 2.785 116 D HA 0.074 4.714 4.640 -0.001 0.000 0.324 116 D C -0.846 175.595 176.300 0.235 0.000 1.523 116 D CA -0.143 53.941 54.000 0.141 0.000 0.789 116 D CB 0.262 41.134 40.800 0.120 0.000 1.171 116 D HN 0.034 nan 8.370 nan 0.000 0.447 117 F N 2.323 122.296 119.950 0.038 0.000 2.566 117 F HA 0.082 4.609 4.527 0.000 0.000 0.352 117 F C 0.389 176.228 175.800 0.065 0.000 1.534 117 F CA -0.396 57.630 58.000 0.043 0.000 1.097 117 F CB 0.337 39.343 39.000 0.011 0.000 1.488 117 F HN -0.264 nan 8.300 nan 0.000 0.562 118 T N -0.163 114.385 114.554 -0.011 0.000 2.860 118 T HA 0.212 4.561 4.350 -0.001 0.000 0.299 118 T C -1.500 173.142 174.700 -0.097 0.000 1.045 118 T CA -1.264 60.825 62.100 -0.019 0.000 1.071 118 T CB 0.929 69.795 68.868 -0.003 0.000 0.985 118 T HN 0.065 nan 8.240 nan 0.000 0.537 119 P HA -0.256 nan 4.420 nan 0.000 0.217 119 P C 1.716 178.961 177.300 -0.091 0.000 1.162 119 P CA 2.131 65.193 63.100 -0.063 0.000 0.901 119 P CB -0.542 31.131 31.700 -0.045 0.000 0.793 120 A N -0.759 122.022 122.820 -0.065 0.000 1.940 120 A HA -0.173 4.147 4.320 -0.001 0.000 0.219 120 A C 2.463 180.010 177.584 -0.062 0.000 1.176 120 A CA 2.269 54.273 52.037 -0.054 0.000 0.631 120 A CB -1.643 17.337 19.000 -0.032 0.000 0.814 120 A HN 0.116 nan 8.150 nan 0.000 0.446 121 V N -0.923 118.935 119.914 -0.094 0.000 2.407 121 V HA -0.231 3.888 4.120 -0.001 0.000 0.245 121 V C 2.338 178.324 176.094 -0.180 0.000 1.041 121 V CA 2.051 64.286 62.300 -0.108 0.000 1.040 121 V CB -1.057 30.713 31.823 -0.089 0.000 0.671 121 V HN 0.856 nan 8.190 nan 0.000 0.455 122 H N 0.520 119.276 119.070 -0.523 0.000 2.289 122 H HA -0.236 4.320 4.556 -0.001 0.000 0.296 122 H C 2.274 177.484 175.328 -0.196 0.000 1.091 122 H CA 1.762 57.458 56.048 -0.586 0.000 1.274 122 H CB 0.034 29.444 29.762 -0.587 0.000 1.364 122 H HN 0.403 nan 8.280 nan 0.000 0.490 123 A N 0.240 123.055 122.820 -0.009 0.000 1.865 123 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 123 A C 2.614 180.222 177.584 0.040 0.000 1.191 123 A CA 2.067 54.092 52.037 -0.019 0.000 0.623 123 A CB -1.070 17.893 19.000 -0.062 0.000 0.826 123 A HN 0.546 nan 8.150 nan 0.000 0.444 124 S N 0.006 115.722 115.700 0.027 0.000 2.359 124 S HA -0.187 4.283 4.470 -0.001 0.000 0.223 124 S C 1.868 176.540 174.600 0.120 0.000 1.039 124 S CA 1.739 59.970 58.200 0.052 0.000 1.042 124 S CB -0.622 62.592 63.200 0.022 0.000 0.915 124 S HN 0.483 nan 8.310 nan 0.000 0.439 125 L N 1.422 122.728 121.223 0.137 0.000 2.046 125 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 125 L C 2.555 179.582 176.870 0.261 0.000 1.077 125 L CA 1.500 56.492 54.840 0.253 0.000 0.747 125 L CB -0.592 41.623 42.059 0.259 0.000 0.896 125 L HN 0.373 nan 8.230 nan 0.000 0.432 126 D N 0.374 120.895 120.400 0.202 0.000 2.144 126 D HA -0.226 4.414 4.640 -0.001 0.000 0.200 126 D C 2.141 178.500 176.300 0.099 0.000 0.978 126 D CA 1.207 55.307 54.000 0.167 0.000 0.833 126 D CB 0.278 41.204 40.800 0.211 0.000 0.961 126 D HN 0.202 nan 8.370 nan 0.000 0.470 127 K N -0.473 119.988 120.400 0.102 0.000 2.026 127 K HA -0.181 4.138 4.320 -0.001 0.000 0.208 127 K C 2.212 178.867 176.600 0.092 0.000 1.048 127 K CA 1.153 57.485 56.287 0.075 0.000 0.929 127 K CB -0.452 32.089 32.500 0.068 0.000 0.713 127 K HN 0.088 nan 8.250 nan 0.000 0.439 128 F N 1.420 121.364 119.950 -0.009 0.000 2.075 128 F HA -0.161 4.364 4.527 -0.002 0.000 0.297 128 F C 1.529 177.306 175.800 -0.039 0.000 1.113 128 F CA 1.444 59.424 58.000 -0.034 0.000 1.218 128 F CB -0.517 38.453 39.000 -0.050 0.000 0.984 128 F HN -0.030 nan 8.300 nan 0.000 0.472 129 L N 0.379 121.364 121.223 -0.397 0.000 2.081 129 L HA -0.251 4.088 4.340 -0.001 0.000 0.212 129 L C 2.840 179.541 176.870 -0.282 0.000 1.080 129 L CA 1.354 55.915 54.840 -0.465 0.000 0.754 129 L CB -1.272 40.678 42.059 -0.180 0.000 0.893 129 L HN 0.361 nan 8.230 nan 0.000 0.433 130 A N -0.021 122.712 122.820 -0.144 0.000 1.930 130 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 130 A C 1.981 179.493 177.584 -0.120 0.000 1.175 130 A CA 1.995 53.972 52.037 -0.099 0.000 0.627 130 A CB -0.609 18.365 19.000 -0.042 0.000 0.815 130 A HN 0.429 nan 8.150 nan 0.000 0.443 131 N N -0.128 118.502 118.700 -0.117 0.000 2.084 131 N HA -0.119 4.621 4.740 -0.001 0.000 0.190 131 N C 1.529 176.945 175.510 -0.157 0.000 1.030 131 N CA 1.567 54.558 53.050 -0.099 0.000 0.849 131 N CB -0.343 38.126 38.487 -0.030 0.000 1.012 131 N HN 0.211 nan 8.380 nan 0.000 0.423 132 V N 0.096 119.850 119.914 -0.267 0.000 2.287 132 V HA -0.234 3.886 4.120 -0.001 0.000 0.248 132 V C 2.147 178.090 176.094 -0.252 0.000 1.053 132 V CA 1.706 63.831 62.300 -0.292 0.000 1.027 132 V CB -0.692 30.838 31.823 -0.487 0.000 0.646 132 V HN 0.313 nan 8.190 nan 0.000 0.447 133 S N -0.455 115.096 115.700 -0.248 0.000 2.356 133 S HA -0.215 4.254 4.470 -0.001 0.000 0.223 133 S C 2.083 176.475 174.600 -0.346 0.000 1.032 133 S CA 1.980 60.008 58.200 -0.287 0.000 1.005 133 S CB -0.476 62.632 63.200 -0.154 0.000 0.867 133 S HN 0.690 nan 8.310 nan 0.000 0.449 134 T N 2.239 116.660 114.554 -0.221 0.000 2.684 134 T HA -0.090 4.259 4.350 -0.001 0.000 0.267 134 T C 1.937 176.521 174.700 -0.192 0.000 1.036 134 T CA 1.407 63.400 62.100 -0.179 0.000 1.148 134 T CB -0.509 68.291 68.868 -0.112 0.000 0.863 134 T HN 0.198 nan 8.240 nan 0.000 0.436 135 V N 1.532 121.340 119.914 -0.178 0.000 2.392 135 V HA -0.106 4.014 4.120 -0.001 0.000 0.249 135 V C 2.301 178.272 176.094 -0.206 0.000 1.059 135 V CA 1.451 63.658 62.300 -0.154 0.000 1.051 135 V CB -0.669 31.086 31.823 -0.114 0.000 0.658 135 V HN 0.478 nan 8.190 nan 0.000 0.455 136 L N 0.522 121.555 121.223 -0.317 0.000 2.552 136 L HA -0.017 4.322 4.340 -0.001 0.000 0.227 136 L C 2.209 178.735 176.870 -0.573 0.000 1.146 136 L CA 1.372 55.966 54.840 -0.410 0.000 0.858 136 L CB -0.615 41.127 42.059 -0.529 0.000 0.969 136 L HN 0.571 nan 8.230 nan 0.000 0.451 137 T N -5.475 108.789 114.554 -0.484 0.000 3.054 137 T HA 0.005 4.354 4.350 -0.001 0.000 0.255 137 T C 1.826 176.461 174.700 -0.108 0.000 1.035 137 T CA 0.451 62.387 62.100 -0.274 0.000 0.941 137 T CB 0.132 68.879 68.868 -0.201 0.000 1.026 137 T HN 0.275 nan 8.240 nan 0.000 0.533 138 S N 1.218 116.824 115.700 -0.156 0.000 2.453 138 S HA 0.113 4.582 4.470 -0.001 0.000 0.231 138 S C 0.793 175.351 174.600 -0.071 0.000 1.005 138 S CA 0.012 58.161 58.200 -0.084 0.000 0.949 138 S CB -0.361 62.789 63.200 -0.084 0.000 0.774 138 S HN 0.299 nan 8.310 nan 0.000 0.510 139 K N 0.953 121.245 120.400 -0.179 0.000 2.240 139 K HA 0.331 4.650 4.320 -0.001 0.000 0.271 139 K C -1.403 174.981 176.600 -0.362 0.000 1.018 139 K CA -0.356 55.825 56.287 -0.178 0.000 0.874 139 K CB 1.224 33.596 32.500 -0.213 0.000 1.098 139 K HN 0.268 nan 8.250 nan 0.000 0.458 140 Y N 1.122 121.412 120.300 -0.016 0.000 2.825 140 Y HA 0.153 4.702 4.550 -0.001 0.000 0.259 140 Y C 0.303 176.266 175.900 0.104 0.000 1.113 140 Y CA -0.530 57.567 58.100 -0.004 0.000 1.241 140 Y CB 0.344 38.788 38.460 -0.026 0.000 1.331 140 Y HN 0.632 nan 8.280 nan 0.000 0.570 141 R N 0.000 120.717 120.500 0.361 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.254 56.100 0.256 0.000 0.921 141 R CB 0.000 30.458 30.300 0.263 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535