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 3gdj_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSSKDKTNV KTAFGKIGGH AAEYGAEALE RMFLGFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKAHGK KVGDALTKAA DHLDDLPSAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTVA AHHPGDFTPS 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 0.000 176.103 176.094 0.015 0.000 1.182 1 V CA 0.000 62.304 62.300 0.007 0.000 1.235 1 V CB 0.000 31.825 31.823 0.003 0.000 1.184 2 L N 3.026 124.263 121.223 0.023 0.000 2.369 2 L HA 0.697 5.015 4.340 -0.037 0.000 0.279 2 L C 0.921 177.806 176.870 0.025 0.000 1.108 2 L CA 0.954 55.815 54.840 0.035 0.000 0.852 2 L CB 1.154 43.248 42.059 0.058 0.000 1.169 2 L HN 0.521 nan 8.230 nan 0.000 0.452 3 S N 2.293 118.006 115.700 0.022 0.000 2.569 3 S HA -0.002 4.446 4.470 -0.037 0.000 0.274 3 S C 1.548 176.154 174.600 0.010 0.000 1.353 3 S CA 0.231 58.439 58.200 0.013 0.000 1.023 3 S CB 0.609 63.816 63.200 0.011 0.000 0.876 3 S HN 0.892 nan 8.310 nan 0.000 0.540 4 S N 3.394 119.096 115.700 0.004 0.000 2.383 4 S HA -0.133 4.315 4.470 -0.037 0.000 0.227 4 S C 1.812 176.411 174.600 -0.002 0.000 1.026 4 S CA 1.231 59.431 58.200 -0.001 0.000 0.981 4 S CB -0.494 62.704 63.200 -0.003 0.000 0.818 4 S HN 0.827 nan 8.310 nan 0.000 0.472 5 K N 1.116 121.516 120.400 -0.001 0.000 2.097 5 K HA -0.138 4.160 4.320 -0.037 0.000 0.205 5 K C 1.345 177.946 176.600 0.001 0.000 1.050 5 K CA 1.653 57.939 56.287 -0.002 0.000 0.938 5 K CB -0.285 32.214 32.500 -0.003 0.000 0.718 5 K HN 0.347 nan 8.250 nan 0.000 0.442 6 D N 0.790 121.195 120.400 0.010 0.000 2.144 6 D HA -0.111 4.507 4.640 -0.037 0.000 0.200 6 D C 1.693 178.003 176.300 0.017 0.000 0.978 6 D CA 0.994 55.007 54.000 0.022 0.000 0.833 6 D CB 0.091 40.914 40.800 0.039 0.000 0.961 6 D HN 0.239 nan 8.370 nan 0.000 0.470 7 K N 0.207 120.611 120.400 0.008 0.000 2.097 7 K HA -0.084 4.214 4.320 -0.037 0.000 0.206 7 K C 2.080 178.664 176.600 -0.027 0.000 1.049 7 K CA 1.220 57.501 56.287 -0.011 0.000 0.933 7 K CB 0.007 32.501 32.500 -0.010 0.000 0.717 7 K HN 0.119 nan 8.250 nan 0.000 0.442 8 T N 0.984 115.528 114.554 -0.017 0.000 2.732 8 T HA -0.060 4.268 4.350 -0.037 0.000 0.261 8 T C 1.554 176.244 174.700 -0.016 0.000 1.040 8 T CA 1.040 63.129 62.100 -0.019 0.000 1.145 8 T CB -0.275 68.585 68.868 -0.013 0.000 0.866 8 T HN 0.142 nan 8.240 nan 0.000 0.427 9 N N 1.082 119.776 118.700 -0.010 0.000 2.205 9 N HA -0.054 4.664 4.740 -0.037 0.000 0.186 9 N C 1.899 177.410 175.510 0.002 0.000 1.015 9 N CA 0.577 53.624 53.050 -0.005 0.000 0.862 9 N CB -0.679 37.807 38.487 -0.003 0.000 0.986 9 N HN 0.198 nan 8.380 nan 0.000 0.429 10 V N 1.410 121.315 119.914 -0.015 0.000 2.358 10 V HA -0.158 3.940 4.120 -0.037 0.000 0.246 10 V C 2.223 178.296 176.094 -0.034 0.000 1.047 10 V CA 1.313 63.580 62.300 -0.056 0.000 1.035 10 V CB -0.232 31.465 31.823 -0.210 0.000 0.658 10 V HN 0.196 nan 8.190 nan 0.000 0.452 11 K N 0.739 121.106 120.400 -0.055 0.000 2.002 11 K HA -0.156 4.142 4.320 -0.037 0.000 0.209 11 K C 2.400 179.003 176.600 0.006 0.000 1.048 11 K CA 2.129 58.393 56.287 -0.039 0.000 0.930 11 K CB -1.314 31.157 32.500 -0.048 0.000 0.714 11 K HN 0.715 nan 8.250 nan 0.000 0.438 12 T N -0.232 114.322 114.554 -0.001 0.000 2.684 12 T HA -0.124 4.204 4.350 -0.037 0.000 0.267 12 T C 2.125 176.824 174.700 -0.003 0.000 1.036 12 T CA 1.779 63.878 62.100 -0.003 0.000 1.148 12 T CB -0.458 68.405 68.868 -0.009 0.000 0.863 12 T HN 0.155 nan 8.240 nan 0.000 0.436 13 A N 1.047 123.871 122.820 0.007 0.000 1.883 13 A HA 0.066 4.364 4.320 -0.037 0.000 0.217 13 A C 2.022 179.555 177.584 -0.084 0.000 1.186 13 A CA 1.551 53.567 52.037 -0.035 0.000 0.624 13 A CB -1.256 17.747 19.000 0.006 0.000 0.822 13 A HN 0.551 nan 8.150 nan 0.000 0.444 14 F N 0.151 120.040 119.950 -0.102 0.000 2.802 14 F HA 0.130 4.637 4.527 -0.034 0.000 0.300 14 F C 2.280 178.034 175.800 -0.077 0.000 1.168 14 F CA 0.587 58.535 58.000 -0.087 0.000 1.433 14 F CB -0.136 38.785 39.000 -0.132 0.000 1.115 14 F HN 0.286 nan 8.300 nan 0.000 0.582 15 G N -0.765 108.067 108.800 0.053 0.000 2.603 15 G HA2 -0.090 3.848 3.960 -0.037 0.000 0.214 15 G HA3 -0.090 3.848 3.960 -0.037 0.000 0.214 15 G C 1.864 176.746 174.900 -0.031 0.000 1.140 15 G CA 0.147 45.250 45.100 0.006 0.000 0.800 15 G HN 0.073 nan 8.290 nan 0.000 0.533 16 K N 0.359 120.718 120.400 -0.068 0.000 2.098 16 K HA 0.177 4.475 4.320 -0.037 0.000 0.203 16 K C 2.312 178.892 176.600 -0.034 0.000 1.051 16 K CA 0.308 56.540 56.287 -0.092 0.000 0.957 16 K CB -0.229 32.115 32.500 -0.259 0.000 0.738 16 K HN 0.351 nan 8.250 nan 0.000 0.447 17 I N 0.397 120.914 120.570 -0.088 0.000 2.086 17 I HA -0.186 3.962 4.170 -0.037 0.000 0.233 17 I C 2.032 178.045 176.117 -0.173 0.000 1.060 17 I CA 1.380 62.658 61.300 -0.038 0.000 1.326 17 I CB -0.897 36.985 38.000 -0.197 0.000 1.067 17 I HN 0.336 nan 8.210 nan 0.000 0.398 18 G N 0.658 109.389 108.800 -0.114 0.000 3.024 18 G HA2 -0.385 3.553 3.960 -0.037 0.000 0.339 18 G HA3 -0.385 3.553 3.960 -0.037 0.000 0.339 18 G C 1.150 175.949 174.900 -0.169 0.000 1.200 18 G CA 0.579 45.608 45.100 -0.117 0.000 0.968 18 G HN 0.599 nan 8.290 nan 0.000 0.593 19 G N -1.043 107.572 108.800 -0.309 0.000 2.939 19 G HA2 0.349 4.287 3.960 -0.037 0.000 0.210 19 G HA3 0.349 4.287 3.960 -0.037 0.000 0.210 19 G C 1.104 175.824 174.900 -0.299 0.000 1.160 19 G CA 1.163 46.104 45.100 -0.265 0.000 0.770 19 G HN 0.834 nan 8.290 nan 0.000 0.543 20 H N 0.235 119.109 119.070 -0.327 0.000 2.559 20 H HA 0.236 4.770 4.556 -0.037 0.000 0.273 20 H C 2.684 177.531 175.328 -0.802 0.000 1.000 20 H CA 0.200 55.856 56.048 -0.654 0.000 1.195 20 H CB 0.414 29.603 29.762 -0.956 0.000 1.368 20 H HN 0.386 nan 8.280 nan 0.000 0.592 21 A N 1.357 123.975 122.820 -0.336 0.000 1.940 21 A HA -0.212 4.086 4.320 -0.037 0.000 0.219 21 A C 2.544 180.081 177.584 -0.077 0.000 1.176 21 A CA 1.561 53.509 52.037 -0.149 0.000 0.631 21 A CB -0.880 18.126 19.000 0.010 0.000 0.814 21 A HN 0.493 nan 8.150 nan 0.000 0.446 22 A N -0.002 122.763 122.820 -0.092 0.000 1.930 22 A HA -0.142 4.156 4.320 -0.037 0.000 0.217 22 A C 1.883 179.436 177.584 -0.051 0.000 1.175 22 A CA 1.530 53.535 52.037 -0.054 0.000 0.627 22 A CB -0.491 18.477 19.000 -0.054 0.000 0.815 22 A HN 0.676 nan 8.150 nan 0.000 0.443 23 E N -1.146 118.989 120.200 -0.109 0.000 2.152 23 E HA -0.144 4.184 4.350 -0.037 0.000 0.192 23 E C 1.717 178.364 176.600 0.079 0.000 0.983 23 E CA 1.139 57.503 56.400 -0.061 0.000 0.818 23 E CB -0.337 29.289 29.700 -0.123 0.000 0.758 23 E HN 0.877 nan 8.360 nan 0.000 0.467 24 Y N 0.850 121.104 120.300 -0.077 0.000 2.286 24 Y HA -0.053 4.474 4.550 -0.038 0.000 0.293 24 Y C 2.777 178.658 175.900 -0.032 0.000 1.124 24 Y CA 0.071 58.124 58.100 -0.079 0.000 1.178 24 Y CB -0.239 38.166 38.460 -0.091 0.000 1.010 24 Y HN 0.128 nan 8.280 nan 0.000 0.536 25 G N 0.559 109.441 108.800 0.137 0.000 2.491 25 G HA2 -0.333 3.605 3.960 -0.037 0.000 0.218 25 G HA3 -0.333 3.605 3.960 -0.037 0.000 0.218 25 G C 1.847 176.774 174.900 0.044 0.000 1.180 25 G CA 1.209 46.357 45.100 0.080 0.000 0.774 25 G HN 0.444 nan 8.290 nan 0.000 0.562 26 A N 0.537 123.379 122.820 0.036 0.000 1.898 26 A HA -0.006 4.292 4.320 -0.037 0.000 0.216 26 A C 2.187 179.783 177.584 0.020 0.000 1.181 26 A CA 2.031 54.079 52.037 0.018 0.000 0.620 26 A CB -0.497 18.503 19.000 0.000 0.000 0.819 26 A HN 0.517 nan 8.150 nan 0.000 0.442 27 E N 0.000 120.234 120.200 0.055 0.000 2.077 27 E HA -0.137 4.191 4.350 -0.037 0.000 0.193 27 E C 2.097 178.699 176.600 0.002 0.000 0.989 27 E CA 1.134 57.572 56.400 0.063 0.000 0.800 27 E CB -0.282 29.489 29.700 0.119 0.000 0.746 27 E HN 0.512 nan 8.360 nan 0.000 0.452 28 A N 1.134 123.948 122.820 -0.009 0.000 1.902 28 A HA -0.147 4.151 4.320 -0.037 0.000 0.217 28 A C 2.229 179.733 177.584 -0.133 0.000 1.181 28 A CA 1.171 53.177 52.037 -0.051 0.000 0.623 28 A CB -0.679 18.313 19.000 -0.014 0.000 0.818 28 A HN 0.331 nan 8.150 nan 0.000 0.443 29 L N -0.908 120.203 121.223 -0.187 0.000 2.042 29 L HA -0.233 4.085 4.340 -0.037 0.000 0.210 29 L C 2.715 179.171 176.870 -0.690 0.000 1.076 29 L CA 1.992 56.534 54.840 -0.497 0.000 0.749 29 L CB -0.477 41.373 42.059 -0.348 0.000 0.893 29 L HN 0.581 nan 8.230 nan 0.000 0.432 30 E N 0.204 120.276 120.200 -0.213 0.000 2.047 30 E HA -0.203 4.125 4.350 -0.037 0.000 0.191 30 E C 2.368 178.958 176.600 -0.017 0.000 0.987 30 E CA 0.805 57.206 56.400 0.002 0.000 0.799 30 E CB 0.123 29.893 29.700 0.116 0.000 0.752 30 E HN 0.356 nan 8.360 nan 0.000 0.449 31 R N 0.170 120.642 120.500 -0.048 0.000 2.103 31 R HA -0.185 4.133 4.340 -0.037 0.000 0.242 31 R C 2.542 178.840 176.300 -0.004 0.000 1.142 31 R CA 1.937 58.016 56.100 -0.036 0.000 0.960 31 R CB -0.416 29.853 30.300 -0.052 0.000 0.858 31 R HN 0.342 nan 8.270 nan 0.000 0.439 32 M N 0.028 119.607 119.600 -0.036 0.000 2.132 32 M HA -0.137 4.321 4.480 -0.037 0.000 0.263 32 M C 1.332 177.727 176.300 0.157 0.000 1.065 32 M CA 1.713 57.080 55.300 0.112 0.000 1.122 32 M CB 0.022 32.603 32.600 -0.031 0.000 1.365 32 M HN 0.014 nan 8.290 nan 0.000 0.411 33 F N 0.621 120.647 119.950 0.126 0.000 2.234 33 F HA -0.100 4.406 4.527 -0.036 0.000 0.299 33 F C 1.997 177.838 175.800 0.068 0.000 1.087 33 F CA 1.063 59.125 58.000 0.104 0.000 1.340 33 F CB -0.936 38.098 39.000 0.057 0.000 1.031 33 F HN 0.161 nan 8.300 nan 0.000 0.500 34 L N -1.258 120.080 121.223 0.191 0.000 2.168 34 L HA 0.095 4.413 4.340 -0.037 0.000 0.203 34 L C 2.697 179.537 176.870 -0.050 0.000 1.078 34 L CA 1.052 55.933 54.840 0.069 0.000 0.780 34 L CB -1.212 40.869 42.059 0.037 0.000 0.939 34 L HN 0.165 nan 8.230 nan 0.000 0.451 35 G N 0.148 108.853 108.800 -0.158 0.000 2.403 35 G HA2 -0.147 3.791 3.960 -0.037 0.000 0.216 35 G HA3 -0.147 3.791 3.960 -0.037 0.000 0.216 35 G C 0.342 174.763 174.900 -0.797 0.000 1.154 35 G CA 0.291 45.051 45.100 -0.567 0.000 0.784 35 G HN 0.252 nan 8.290 nan 0.000 0.538 36 F N 0.098 120.108 119.950 0.100 0.000 2.686 36 F HA 0.386 4.895 4.527 -0.031 0.000 0.365 36 F C -1.999 173.889 175.800 0.147 0.000 1.196 36 F CA -2.267 55.798 58.000 0.107 0.000 1.198 36 F CB 2.176 41.235 39.000 0.099 0.000 1.454 36 F HN -0.109 nan 8.300 nan 0.000 0.539 37 P HA -0.149 nan 4.420 nan 0.000 0.223 37 P C 1.750 179.174 177.300 0.206 0.000 1.144 37 P CA 1.492 64.709 63.100 0.194 0.000 0.783 37 P CB -0.111 31.656 31.700 0.113 0.000 0.771 38 T N -3.324 111.359 114.554 0.215 0.000 2.803 38 T HA -0.190 4.138 4.350 -0.037 0.000 0.269 38 T C 1.730 176.592 174.700 0.270 0.000 1.052 38 T CA 2.065 64.282 62.100 0.196 0.000 1.136 38 T CB -1.873 67.102 68.868 0.180 0.000 0.864 38 T HN 0.245 nan 8.240 nan 0.000 0.467 39 T N 0.168 114.936 114.554 0.357 0.000 2.962 39 T HA 0.052 4.380 4.350 -0.037 0.000 0.270 39 T C 1.813 176.875 174.700 0.603 0.000 1.088 39 T CA 0.579 62.965 62.100 0.477 0.000 1.127 39 T CB -0.405 68.716 68.868 0.423 0.000 0.883 39 T HN 0.441 nan 8.240 nan 0.000 0.493 40 K N 1.405 122.059 120.400 0.423 0.000 2.147 40 K HA -0.083 4.215 4.320 -0.037 0.000 0.205 40 K C 2.677 179.365 176.600 0.148 0.000 1.049 40 K CA 1.715 58.110 56.287 0.180 0.000 0.936 40 K CB -0.641 31.871 32.500 0.020 0.000 0.722 40 K HN 0.684 nan 8.250 nan 0.000 0.446 41 T N -1.710 112.913 114.554 0.116 0.000 3.025 41 T HA -0.146 4.182 4.350 -0.037 0.000 0.270 41 T C 1.559 176.173 174.700 -0.145 0.000 1.126 41 T CA 0.831 62.909 62.100 -0.038 0.000 1.105 41 T CB -0.353 68.448 68.868 -0.112 0.000 0.884 41 T HN 0.191 nan 8.240 nan 0.000 0.522 42 Y N 0.158 120.413 120.300 -0.074 0.000 2.544 42 Y HA 0.351 4.880 4.550 -0.034 0.000 0.286 42 Y C 0.557 176.096 175.900 -0.602 0.000 1.141 42 Y CA -0.203 57.698 58.100 -0.332 0.000 1.299 42 Y CB 0.088 38.275 38.460 -0.455 0.000 1.030 42 Y HN 0.278 nan 8.280 nan 0.000 0.543 43 F N -0.244 119.686 119.950 -0.034 0.000 2.761 43 F HA 0.327 4.831 4.527 -0.038 0.000 0.367 43 F C -1.797 173.821 175.800 -0.304 0.000 1.386 43 F CA -2.054 55.745 58.000 -0.335 0.000 1.177 43 F CB 0.447 39.209 39.000 -0.396 0.000 1.092 43 F HN -0.121 nan 8.300 nan 0.000 0.517 44 P HA -0.187 nan 4.420 nan 0.000 0.225 44 P C 1.111 178.439 177.300 0.046 0.000 1.148 44 P CA 1.544 64.655 63.100 0.019 0.000 0.779 44 P CB -0.179 31.529 31.700 0.014 0.000 0.780 45 H N -2.909 116.095 119.070 -0.110 0.000 2.539 45 H HA 0.191 4.724 4.556 -0.038 0.000 0.267 45 H C -0.197 175.221 175.328 0.151 0.000 0.982 45 H CA -0.343 55.671 56.048 -0.057 0.000 1.146 45 H CB -0.510 29.165 29.762 -0.145 0.000 1.382 45 H HN 0.001 nan 8.280 nan 0.000 0.577 46 F N 1.999 121.801 119.950 -0.247 0.000 2.480 46 F HA 0.224 4.728 4.527 -0.038 0.000 0.329 46 F C 0.281 176.001 175.800 -0.132 0.000 1.091 46 F CA -2.237 55.651 58.000 -0.188 0.000 0.972 46 F CB 1.507 40.360 39.000 -0.246 0.000 1.150 46 F HN -0.035 nan 8.300 nan 0.000 0.467 47 D N 3.053 123.513 120.400 0.099 0.000 2.401 47 D HA 0.111 4.729 4.640 -0.037 0.000 0.254 47 D C 0.502 176.791 176.300 -0.017 0.000 1.192 47 D CA 0.382 54.393 54.000 0.019 0.000 0.885 47 D CB 0.681 41.484 40.800 0.005 0.000 1.147 47 D HN 0.522 nan 8.370 nan 0.000 0.478 48 L N 2.604 123.793 121.223 -0.057 0.000 2.640 48 L HA 0.077 4.395 4.340 -0.037 0.000 0.230 48 L C 1.076 177.959 176.870 0.021 0.000 1.123 48 L CA -0.259 54.526 54.840 -0.091 0.000 0.900 48 L CB -0.404 41.442 42.059 -0.355 0.000 1.146 48 L HN 0.353 nan 8.230 nan 0.000 0.484 49 S N -0.819 114.894 115.700 0.022 0.000 2.566 49 S HA -0.090 4.358 4.470 -0.037 0.000 0.280 49 S C 0.374 175.025 174.600 0.086 0.000 1.343 49 S CA -0.377 57.859 58.200 0.061 0.000 1.036 49 S CB 0.191 63.416 63.200 0.043 0.000 0.866 49 S HN 0.320 nan 8.310 nan 0.000 0.526 50 H N 1.632 120.720 119.070 0.030 0.000 3.125 50 H HA 0.113 4.647 4.556 -0.037 0.000 0.310 50 H C 1.643 176.980 175.328 0.015 0.000 0.980 50 H CA 1.652 57.716 56.048 0.027 0.000 1.422 50 H CB -0.418 29.355 29.762 0.019 0.000 1.432 50 H HN 1.269 nan 8.280 nan 0.000 0.577 51 G N 3.831 112.341 108.800 -0.484 0.000 2.162 51 G HA2 -0.348 3.590 3.960 -0.037 0.000 0.260 51 G HA3 -0.348 3.590 3.960 -0.037 0.000 0.260 51 G C 0.432 175.229 174.900 -0.172 0.000 0.976 51 G CA 0.645 45.505 45.100 -0.399 0.000 0.655 51 G HN 1.001 nan 8.290 nan 0.000 0.533 52 S N -0.203 115.430 115.700 -0.112 0.000 2.563 52 S HA 0.556 5.004 4.470 -0.037 0.000 0.284 52 S C 1.778 176.318 174.600 -0.100 0.000 1.331 52 S CA 0.605 58.757 58.200 -0.080 0.000 1.047 52 S CB 1.624 64.788 63.200 -0.060 0.000 0.859 52 S HN 1.772 nan 8.310 nan 0.000 0.514 53 A N 2.064 124.829 122.820 -0.092 0.000 2.070 53 A HA -0.077 4.221 4.320 -0.037 0.000 0.220 53 A C 2.294 179.786 177.584 -0.153 0.000 1.159 53 A CA 1.483 53.461 52.037 -0.099 0.000 0.656 53 A CB -0.725 18.232 19.000 -0.072 0.000 0.800 53 A HN 0.928 nan 8.150 nan 0.000 0.453 54 Q N -0.936 118.733 119.800 -0.218 0.000 2.089 54 Q HA -0.028 4.290 4.340 -0.037 0.000 0.195 54 Q C 2.095 177.841 176.000 -0.423 0.000 0.963 54 Q CA 1.308 56.841 55.803 -0.450 0.000 0.834 54 Q CB -0.175 28.191 28.738 -0.620 0.000 0.906 54 Q HN 0.433 nan 8.270 nan 0.000 0.452 55 V N 1.389 121.166 119.914 -0.228 0.000 2.407 55 V HA -0.284 3.814 4.120 -0.037 0.000 0.248 55 V C 2.098 178.162 176.094 -0.051 0.000 1.055 55 V CA 1.714 63.965 62.300 -0.082 0.000 1.049 55 V CB -0.393 31.438 31.823 0.013 0.000 0.662 55 V HN 0.288 nan 8.190 nan 0.000 0.455 56 K N -0.184 120.167 120.400 -0.082 0.000 2.026 56 K HA -0.141 4.157 4.320 -0.037 0.000 0.208 56 K C 2.301 178.867 176.600 -0.056 0.000 1.048 56 K CA 1.510 57.757 56.287 -0.066 0.000 0.929 56 K CB -0.364 32.089 32.500 -0.077 0.000 0.713 56 K HN 0.478 nan 8.250 nan 0.000 0.439 57 A N 0.411 123.183 122.820 -0.081 0.000 1.898 57 A HA -0.208 4.090 4.320 -0.037 0.000 0.216 57 A C 1.892 179.462 177.584 -0.023 0.000 1.181 57 A CA 1.728 53.727 52.037 -0.062 0.000 0.620 57 A CB -0.678 18.270 19.000 -0.087 0.000 0.819 57 A HN 0.389 nan 8.150 nan 0.000 0.442 58 H N -0.578 118.427 119.070 -0.107 0.000 2.395 58 H HA 0.057 4.590 4.556 -0.038 0.000 0.299 58 H C 2.149 177.503 175.328 0.044 0.000 1.070 58 H CA 1.557 57.613 56.048 0.014 0.000 1.356 58 H CB -0.405 29.405 29.762 0.079 0.000 1.401 58 H HN 0.355 nan 8.280 nan 0.000 0.524 59 G N 0.583 109.400 108.800 0.028 0.000 2.442 59 G HA2 -0.337 3.601 3.960 -0.037 0.000 0.219 59 G HA3 -0.337 3.601 3.960 -0.037 0.000 0.219 59 G C 1.684 176.565 174.900 -0.033 0.000 1.141 59 G CA 0.884 45.983 45.100 -0.001 0.000 0.763 59 G HN 0.426 nan 8.290 nan 0.000 0.554 60 K N 0.269 120.644 120.400 -0.041 0.000 2.025 60 K HA -0.100 4.198 4.320 -0.037 0.000 0.207 60 K C 2.531 179.106 176.600 -0.041 0.000 1.049 60 K CA 1.032 57.298 56.287 -0.035 0.000 0.933 60 K CB -0.089 32.393 32.500 -0.031 0.000 0.714 60 K HN -0.005 nan 8.250 nan 0.000 0.438 61 K N 0.651 121.001 120.400 -0.082 0.000 2.034 61 K HA -0.158 4.140 4.320 -0.037 0.000 0.214 61 K C 2.180 178.733 176.600 -0.078 0.000 1.051 61 K CA 1.374 57.604 56.287 -0.095 0.000 0.931 61 K CB -0.794 31.602 32.500 -0.173 0.000 0.715 61 K HN 0.076 nan 8.250 nan 0.000 0.446 62 V N 0.611 120.448 119.914 -0.128 0.000 2.307 62 V HA -0.163 3.935 4.120 -0.037 0.000 0.245 62 V C 2.491 178.623 176.094 0.062 0.000 1.045 62 V CA 2.159 64.448 62.300 -0.019 0.000 1.024 62 V CB -1.068 30.758 31.823 0.006 0.000 0.651 62 V HN 0.458 nan 8.190 nan 0.000 0.449 63 G N -0.275 108.561 108.800 0.059 0.000 2.440 63 G HA2 -0.258 3.680 3.960 -0.037 0.000 0.218 63 G HA3 -0.258 3.680 3.960 -0.037 0.000 0.218 63 G C 1.214 176.188 174.900 0.124 0.000 1.154 63 G CA 1.091 46.257 45.100 0.110 0.000 0.767 63 G HN 0.507 nan 8.290 nan 0.000 0.552 64 D N 0.827 121.267 120.400 0.066 0.000 2.178 64 D HA 0.046 4.664 4.640 -0.037 0.000 0.202 64 D C 2.751 179.092 176.300 0.067 0.000 0.974 64 D CA 1.007 55.043 54.000 0.060 0.000 0.841 64 D CB -0.344 40.473 40.800 0.028 0.000 0.953 64 D HN 0.312 nan 8.370 nan 0.000 0.478 65 A N 0.566 123.424 122.820 0.064 0.000 1.898 65 A HA -0.104 4.195 4.320 -0.037 0.000 0.216 65 A C 2.314 179.949 177.584 0.086 0.000 1.181 65 A CA 0.874 52.944 52.037 0.056 0.000 0.620 65 A CB -0.714 18.313 19.000 0.045 0.000 0.819 65 A HN 0.203 nan 8.150 nan 0.000 0.442 66 L N -0.843 120.475 121.223 0.159 0.000 2.093 66 L HA -0.136 4.182 4.340 -0.037 0.000 0.208 66 L C 2.775 179.701 176.870 0.093 0.000 1.085 66 L CA 1.589 56.584 54.840 0.259 0.000 0.755 66 L CB -1.003 41.350 42.059 0.490 0.000 0.904 66 L HN 0.324 nan 8.230 nan 0.000 0.435 67 T N -0.235 114.420 114.554 0.168 0.000 2.635 67 T HA -0.297 4.031 4.350 -0.037 0.000 0.267 67 T C 1.923 176.610 174.700 -0.022 0.000 1.040 67 T CA 1.897 64.041 62.100 0.073 0.000 1.156 67 T CB -0.172 68.779 68.868 0.138 0.000 0.863 67 T HN 0.241 nan 8.240 nan 0.000 0.430 68 K N 0.953 121.380 120.400 0.045 0.000 2.063 68 K HA -0.052 4.246 4.320 -0.037 0.000 0.208 68 K C 2.478 179.157 176.600 0.133 0.000 1.048 68 K CA 1.269 57.611 56.287 0.093 0.000 0.928 68 K CB -0.365 32.164 32.500 0.048 0.000 0.713 68 K HN 0.282 nan 8.250 nan 0.000 0.442 69 A N 0.963 123.831 122.820 0.081 0.000 1.902 69 A HA -0.118 4.180 4.320 -0.037 0.000 0.217 69 A C 2.329 180.004 177.584 0.152 0.000 1.181 69 A CA 1.891 54.012 52.037 0.141 0.000 0.623 69 A CB -0.881 18.212 19.000 0.154 0.000 0.818 69 A HN 0.494 nan 8.150 nan 0.000 0.443 70 A N -0.495 122.245 122.820 -0.134 0.000 2.019 70 A HA -0.153 4.145 4.320 -0.037 0.000 0.219 70 A C 1.572 179.014 177.584 -0.237 0.000 1.164 70 A CA 1.819 53.558 52.037 -0.496 0.000 0.644 70 A CB -0.382 17.945 19.000 -1.121 0.000 0.805 70 A HN 0.434 nan 8.150 nan 0.000 0.449 71 D N -1.453 118.875 120.400 -0.120 0.000 2.350 71 D HA 0.048 4.666 4.640 -0.037 0.000 0.213 71 D C 0.140 176.289 176.300 -0.251 0.000 1.031 71 D CA 0.494 54.406 54.000 -0.146 0.000 0.861 71 D CB -0.062 40.668 40.800 -0.117 0.000 0.926 71 D HN 0.574 nan 8.370 nan 0.000 0.520 72 H N 0.455 119.501 119.070 -0.039 0.000 2.591 72 H HA 0.222 4.754 4.556 -0.039 0.000 0.241 72 H C 1.475 176.803 175.328 -0.000 0.000 1.292 72 H CA -0.089 55.948 56.048 -0.018 0.000 1.022 72 H CB 0.544 30.297 29.762 -0.015 0.000 1.875 72 H HN 0.020 nan 8.280 nan 0.000 0.570 73 L N -0.097 121.161 121.223 0.059 0.000 2.191 73 L HA -0.149 4.169 4.340 -0.037 0.000 0.212 73 L C 0.719 177.620 176.870 0.052 0.000 1.103 73 L CA 1.452 56.333 54.840 0.069 0.000 0.769 73 L CB -0.026 42.056 42.059 0.038 0.000 0.908 73 L HN 0.210 nan 8.230 nan 0.000 0.438 74 D N -1.767 118.653 120.400 0.034 0.000 2.325 74 D HA -0.027 4.591 4.640 -0.037 0.000 0.225 74 D C 0.529 176.850 176.300 0.035 0.000 1.096 74 D CA 0.304 54.319 54.000 0.025 0.000 0.844 74 D CB 0.206 41.012 40.800 0.011 0.000 0.925 74 D HN 0.126 nan 8.370 nan 0.000 0.513 75 D N -0.751 119.684 120.400 0.059 0.000 2.567 75 D HA 0.116 4.734 4.640 -0.037 0.000 0.268 75 D C 1.502 177.825 176.300 0.039 0.000 1.448 75 D CA -0.101 53.940 54.000 0.069 0.000 0.811 75 D CB 0.127 41.018 40.800 0.152 0.000 1.192 75 D HN -0.032 nan 8.370 nan 0.000 0.488 76 L N 0.794 122.031 121.223 0.023 0.000 1.997 76 L HA -0.122 4.197 4.340 -0.037 0.000 0.216 76 L C -0.567 176.267 176.870 -0.060 0.000 1.074 76 L CA 1.801 56.630 54.840 -0.018 0.000 0.763 76 L CB -1.550 40.487 42.059 -0.036 0.000 0.890 76 L HN 0.145 nan 8.230 nan 0.000 0.434 77 P HA -0.200 nan 4.420 nan 0.000 0.215 77 P C 1.934 179.193 177.300 -0.068 0.000 1.157 77 P CA 1.840 64.898 63.100 -0.070 0.000 0.874 77 P CB 0.021 31.688 31.700 -0.054 0.000 0.790 78 S N -1.309 114.359 115.700 -0.054 0.000 2.387 78 S HA -0.079 4.369 4.470 -0.037 0.000 0.226 78 S C 1.967 176.505 174.600 -0.103 0.000 1.026 78 S CA 1.130 59.294 58.200 -0.060 0.000 0.972 78 S CB -1.036 62.144 63.200 -0.034 0.000 0.814 78 S HN 0.051 nan 8.310 nan 0.000 0.477 79 A N 1.001 123.736 122.820 -0.141 0.000 1.902 79 A HA 0.130 4.428 4.320 -0.037 0.000 0.217 79 A C 1.217 178.698 177.584 -0.172 0.000 1.181 79 A CA 1.068 52.949 52.037 -0.260 0.000 0.623 79 A CB -0.462 18.355 19.000 -0.304 0.000 0.818 79 A HN 0.540 nan 8.150 nan 0.000 0.443 80 L N 0.039 121.189 121.223 -0.122 0.000 2.828 80 L HA 0.254 4.572 4.340 -0.037 0.000 0.233 80 L C 1.465 178.280 176.870 -0.091 0.000 1.250 80 L CA 0.127 54.905 54.840 -0.103 0.000 1.125 80 L CB 0.672 42.658 42.059 -0.121 0.000 1.432 80 L HN 0.316 nan 8.230 nan 0.000 0.444 81 S N 1.149 116.804 115.700 -0.075 0.000 2.341 81 S HA -0.024 4.424 4.470 -0.037 0.000 0.216 81 S C 2.195 176.770 174.600 -0.042 0.000 1.034 81 S CA 1.090 59.254 58.200 -0.060 0.000 0.964 81 S CB 0.144 63.315 63.200 -0.049 0.000 0.882 81 S HN 0.536 nan 8.310 nan 0.000 0.469 82 A N 1.440 124.247 122.820 -0.021 0.000 2.024 82 A HA 0.086 4.384 4.320 -0.037 0.000 0.220 82 A C 2.186 179.789 177.584 0.032 0.000 1.164 82 A CA 1.279 53.320 52.037 0.007 0.000 0.643 82 A CB -0.699 18.312 19.000 0.019 0.000 0.806 82 A HN 0.601 nan 8.150 nan 0.000 0.451 83 L N -1.328 119.913 121.223 0.031 0.000 2.127 83 L HA -0.068 4.250 4.340 -0.037 0.000 0.203 83 L C 2.793 179.716 176.870 0.088 0.000 1.080 83 L CA 1.135 56.042 54.840 0.112 0.000 0.768 83 L CB -0.539 41.536 42.059 0.027 0.000 0.924 83 L HN 0.313 nan 8.230 nan 0.000 0.444 84 S N -0.103 115.552 115.700 -0.075 0.000 2.359 84 S HA -0.233 4.215 4.470 -0.037 0.000 0.224 84 S C 1.608 176.076 174.600 -0.220 0.000 1.035 84 S CA 1.681 59.778 58.200 -0.172 0.000 1.018 84 S CB -0.270 62.813 63.200 -0.196 0.000 0.876 84 S HN 0.428 nan 8.310 nan 0.000 0.448 85 D N 1.084 121.368 120.400 -0.193 0.000 2.092 85 D HA -0.113 4.505 4.640 -0.037 0.000 0.193 85 D C 1.963 178.173 176.300 -0.150 0.000 0.994 85 D CA 0.925 54.770 54.000 -0.258 0.000 0.828 85 D CB -0.426 40.336 40.800 -0.064 0.000 0.963 85 D HN 0.239 nan 8.370 nan 0.000 0.450 86 L N 0.219 121.438 121.223 -0.006 0.000 1.989 86 L HA -0.172 4.146 4.340 -0.037 0.000 0.211 86 L C 2.146 179.001 176.870 -0.025 0.000 1.071 86 L CA 2.014 56.861 54.840 0.011 0.000 0.749 86 L CB -0.863 41.218 42.059 0.037 0.000 0.890 86 L HN 0.122 nan 8.230 nan 0.000 0.431 87 H N -1.030 118.030 119.070 -0.016 0.000 2.495 87 H HA 0.146 4.683 4.556 -0.031 0.000 0.287 87 H C 1.866 177.200 175.328 0.011 0.000 1.033 87 H CA 1.085 57.172 56.048 0.065 0.000 1.307 87 H CB -0.133 29.748 29.762 0.199 0.000 1.401 87 H HN 0.524 nan 8.280 nan 0.000 0.555 88 A N -0.308 122.437 122.820 -0.126 0.000 1.941 88 A HA 0.005 4.303 4.320 -0.037 0.000 0.214 88 A C 1.703 179.259 177.584 -0.047 0.000 1.368 88 A CA 0.562 52.353 52.037 -0.411 0.000 0.651 88 A CB -0.554 17.887 19.000 -0.932 0.000 1.064 88 A HN 0.468 nan 8.150 nan 0.000 0.492 89 H N -0.369 118.662 119.070 -0.065 0.000 2.357 89 H HA -0.046 4.491 4.556 -0.033 0.000 0.301 89 H C 1.971 177.309 175.328 0.018 0.000 1.082 89 H CA 1.537 57.582 56.048 -0.006 0.000 1.342 89 H CB 0.154 29.905 29.762 -0.018 0.000 1.389 89 H HN 0.319 nan 8.280 nan 0.000 0.511 90 K N 0.339 120.811 120.400 0.120 0.000 2.121 90 K HA 0.111 4.409 4.320 -0.037 0.000 0.203 90 K C 1.905 178.527 176.600 0.036 0.000 1.041 90 K CA 0.445 56.767 56.287 0.059 0.000 0.969 90 K CB 0.198 32.712 32.500 0.024 0.000 0.799 90 K HN 0.105 nan 8.250 nan 0.000 0.456 91 L N 0.040 121.280 121.223 0.028 0.000 2.446 91 L HA 0.159 4.477 4.340 -0.037 0.000 0.219 91 L C -0.084 176.894 176.870 0.179 0.000 1.116 91 L CA -0.101 54.765 54.840 0.044 0.000 0.844 91 L CB -0.146 41.875 42.059 -0.062 0.000 0.970 91 L HN 0.093 nan 8.230 nan 0.000 0.457 92 R N 0.088 120.719 120.500 0.218 0.000 3.225 92 R HA -0.142 4.176 4.340 -0.037 0.000 0.245 92 R C -0.689 175.871 176.300 0.433 0.000 0.928 92 R CA 0.163 56.463 56.100 0.333 0.000 0.632 92 R CB -2.184 28.248 30.300 0.221 0.000 1.038 92 R HN 0.021 nan 8.270 nan 0.000 0.461 93 V N 1.359 121.525 119.914 0.419 0.000 2.439 93 V HA 0.003 4.101 4.120 -0.037 0.000 0.271 93 V C 0.992 177.297 176.094 0.352 0.000 1.040 93 V CA -0.323 62.116 62.300 0.231 0.000 1.002 93 V CB 1.030 32.806 31.823 -0.079 0.000 1.000 93 V HN 0.299 nan 8.190 nan 0.000 0.477 94 D N 7.862 128.416 120.400 0.257 0.000 2.581 94 D HA -0.014 4.604 4.640 -0.037 0.000 0.238 94 D C -1.316 175.097 176.300 0.188 0.000 1.145 94 D CA -1.222 52.874 54.000 0.160 0.000 0.866 94 D CB 1.637 42.527 40.800 0.149 0.000 1.151 94 D HN 0.258 nan 8.370 nan 0.000 0.500 95 P HA -0.188 nan 4.420 nan 0.000 0.217 95 P C 1.596 179.051 177.300 0.259 0.000 1.151 95 P CA 0.651 63.952 63.100 0.335 0.000 0.849 95 P CB 0.243 32.026 31.700 0.138 0.000 0.787 96 V N 0.153 120.132 119.914 0.108 0.000 2.392 96 V HA -0.267 3.831 4.120 -0.037 0.000 0.249 96 V C 2.083 178.168 176.094 -0.014 0.000 1.059 96 V CA 1.968 64.292 62.300 0.040 0.000 1.051 96 V CB -1.238 30.591 31.823 0.010 0.000 0.658 96 V HN 0.194 nan 8.190 nan 0.000 0.455 97 N N -0.093 118.560 118.700 -0.078 0.000 2.289 97 N HA -0.122 4.596 4.740 -0.037 0.000 0.184 97 N C 1.630 176.973 175.510 -0.279 0.000 1.016 97 N CA 1.362 54.271 53.050 -0.234 0.000 0.872 97 N CB -0.394 37.883 38.487 -0.350 0.000 0.973 97 N HN 0.508 nan 8.380 nan 0.000 0.433 98 F N 1.673 121.596 119.950 -0.045 0.000 2.234 98 F HA -0.010 4.512 4.527 -0.008 0.000 0.299 98 F C 2.221 177.995 175.800 -0.045 0.000 1.087 98 F CA 0.826 58.803 58.000 -0.039 0.000 1.340 98 F CB -0.133 38.845 39.000 -0.036 0.000 1.031 98 F HN -0.047 nan 8.300 nan 0.000 0.500 99 K N 0.369 120.830 120.400 0.101 0.000 2.097 99 K HA -0.111 4.187 4.320 -0.037 0.000 0.205 99 K C 1.990 178.561 176.600 -0.048 0.000 1.050 99 K CA 1.250 57.553 56.287 0.028 0.000 0.938 99 K CB -0.424 32.074 32.500 -0.003 0.000 0.718 99 K HN 0.309 nan 8.250 nan 0.000 0.442 100 L N 0.516 121.621 121.223 -0.197 0.000 2.056 100 L HA -0.156 4.162 4.340 -0.037 0.000 0.207 100 L C 2.403 179.192 176.870 -0.134 0.000 1.078 100 L CA 0.456 55.036 54.840 -0.433 0.000 0.749 100 L CB -0.423 41.110 42.059 -0.877 0.000 0.901 100 L HN 0.133 nan 8.230 nan 0.000 0.433 101 L N -0.625 120.554 121.223 -0.073 0.000 2.093 101 L HA -0.101 4.217 4.340 -0.037 0.000 0.208 101 L C 2.555 179.456 176.870 0.051 0.000 1.085 101 L CA 1.600 56.438 54.840 -0.004 0.000 0.755 101 L CB -0.472 41.580 42.059 -0.013 0.000 0.904 101 L HN 0.058 nan 8.230 nan 0.000 0.435 102 S N -1.242 114.506 115.700 0.080 0.000 2.356 102 S HA -0.249 4.199 4.470 -0.037 0.000 0.223 102 S C 1.952 176.635 174.600 0.138 0.000 1.032 102 S CA 1.265 59.533 58.200 0.114 0.000 1.005 102 S CB -0.650 62.620 63.200 0.117 0.000 0.867 102 S HN 0.686 nan 8.310 nan 0.000 0.449 103 H N 0.179 119.284 119.070 0.058 0.000 2.319 103 H HA -0.149 4.384 4.556 -0.039 0.000 0.297 103 H C 2.057 177.434 175.328 0.082 0.000 1.097 103 H CA 1.902 58.001 56.048 0.085 0.000 1.285 103 H CB -0.364 29.453 29.762 0.092 0.000 1.368 103 H HN 0.403 nan 8.280 nan 0.000 0.495 104 C N 0.656 119.910 119.300 -0.077 0.000 2.440 104 C HA -0.065 4.373 4.460 -0.037 0.000 0.278 104 C C 3.130 178.042 174.990 -0.130 0.000 1.295 104 C CA 0.400 59.335 59.018 -0.139 0.000 1.738 104 C CB -1.034 26.712 27.740 0.010 0.000 1.987 104 C HN 0.496 nan 8.230 nan 0.000 0.492 105 L N 0.199 121.394 121.223 -0.047 0.000 2.046 105 L HA -0.177 4.141 4.340 -0.037 0.000 0.208 105 L C 2.558 179.383 176.870 -0.076 0.000 1.077 105 L CA 1.440 56.269 54.840 -0.018 0.000 0.747 105 L CB -0.514 41.593 42.059 0.081 0.000 0.896 105 L HN 0.376 nan 8.230 nan 0.000 0.432 106 L N -1.275 119.910 121.223 -0.065 0.000 2.046 106 L HA -0.205 4.113 4.340 -0.037 0.000 0.208 106 L C 2.536 179.169 176.870 -0.395 0.000 1.077 106 L CA 0.887 55.651 54.840 -0.126 0.000 0.747 106 L CB -0.550 41.532 42.059 0.039 0.000 0.896 106 L HN 0.077 nan 8.230 nan 0.000 0.432 107 V N -0.329 119.364 119.914 -0.369 0.000 2.332 107 V HA -0.303 3.795 4.120 -0.037 0.000 0.248 107 V C 2.575 178.449 176.094 -0.367 0.000 1.055 107 V CA 2.402 64.471 62.300 -0.385 0.000 1.038 107 V CB -0.727 30.875 31.823 -0.368 0.000 0.651 107 V HN 0.500 nan 8.190 nan 0.000 0.450 108 T N -0.269 114.106 114.554 -0.299 0.000 2.708 108 T HA -0.176 4.152 4.350 -0.037 0.000 0.266 108 T C 1.946 176.412 174.700 -0.390 0.000 1.037 108 T CA 1.697 63.636 62.100 -0.267 0.000 1.146 108 T CB -0.288 68.465 68.868 -0.192 0.000 0.865 108 T HN 0.261 nan 8.240 nan 0.000 0.435 109 V N 1.695 121.346 119.914 -0.438 0.000 2.255 109 V HA -0.202 3.896 4.120 -0.037 0.000 0.247 109 V C 2.903 178.722 176.094 -0.458 0.000 1.051 109 V CA 1.824 63.884 62.300 -0.400 0.000 1.018 109 V CB -1.239 30.464 31.823 -0.200 0.000 0.641 109 V HN 0.550 nan 8.190 nan 0.000 0.445 110 A N -0.093 122.192 122.820 -0.892 0.000 1.908 110 A HA -0.195 4.103 4.320 -0.037 0.000 0.218 110 A C 2.381 179.699 177.584 -0.444 0.000 1.181 110 A CA 2.312 53.795 52.037 -0.923 0.000 0.627 110 A CB -0.843 17.478 19.000 -1.133 0.000 0.818 110 A HN 0.626 nan 8.150 nan 0.000 0.445 111 A N -1.986 120.582 122.820 -0.421 0.000 2.015 111 A HA -0.141 4.157 4.320 -0.037 0.000 0.219 111 A C 1.983 179.280 177.584 -0.478 0.000 1.163 111 A CA 1.501 53.303 52.037 -0.393 0.000 0.646 111 A CB -0.661 18.099 19.000 -0.401 0.000 0.806 111 A HN 0.704 nan 8.150 nan 0.000 0.448 112 H N -2.069 116.733 119.070 -0.447 0.000 2.639 112 H HA 0.113 4.646 4.556 -0.037 0.000 0.267 112 H C -0.135 174.774 175.328 -0.697 0.000 0.958 112 H CA 0.583 56.283 56.048 -0.581 0.000 1.221 112 H CB 0.358 29.639 29.762 -0.801 0.000 1.446 112 H HN 0.538 nan 8.280 nan 0.000 0.512 113 H N 0.805 119.844 119.070 -0.052 0.000 2.379 113 H HA 0.146 4.680 4.556 -0.037 0.000 0.229 113 H C -1.847 173.494 175.328 0.021 0.000 1.423 113 H CA -1.599 54.453 56.048 0.007 0.000 1.375 113 H CB 1.328 31.117 29.762 0.045 0.000 1.592 113 H HN 0.285 nan 8.280 nan 0.000 0.507 114 P HA -0.080 nan 4.420 nan 0.000 0.219 114 P C 1.712 179.081 177.300 0.116 0.000 1.150 114 P CA 1.024 64.161 63.100 0.062 0.000 0.814 114 P CB 0.183 31.882 31.700 -0.001 0.000 0.787 115 G N 0.256 109.119 108.800 0.104 0.000 2.421 115 G HA2 -0.145 3.793 3.960 -0.037 0.000 0.217 115 G HA3 -0.145 3.793 3.960 -0.037 0.000 0.217 115 G C 1.058 176.022 174.900 0.108 0.000 1.143 115 G CA 0.537 45.693 45.100 0.092 0.000 0.784 115 G HN 0.201 nan 8.290 nan 0.000 0.541 116 D N -0.479 120.010 120.400 0.148 0.000 2.367 116 D HA 0.037 4.655 4.640 -0.037 0.000 0.207 116 D C 0.194 176.587 176.300 0.155 0.000 1.034 116 D CA -0.316 53.757 54.000 0.122 0.000 0.861 116 D CB 0.150 41.004 40.800 0.090 0.000 0.943 116 D HN 0.260 nan 8.370 nan 0.000 0.515 117 F N 3.388 123.362 119.950 0.040 0.000 2.669 117 F HA 0.094 4.598 4.527 -0.038 0.000 0.353 117 F C 0.832 176.662 175.800 0.050 0.000 1.192 117 F CA -0.699 57.319 58.000 0.029 0.000 1.317 117 F CB -0.528 38.471 39.000 -0.001 0.000 1.652 117 F HN -0.283 nan 8.300 nan 0.000 0.608 118 T N 0.820 115.333 114.554 -0.068 0.000 2.802 118 T HA 0.135 4.463 4.350 -0.037 0.000 0.305 118 T C -1.511 173.097 174.700 -0.154 0.000 1.053 118 T CA -1.317 60.744 62.100 -0.066 0.000 1.058 118 T CB 0.936 69.780 68.868 -0.040 0.000 0.988 118 T HN 0.145 nan 8.240 nan 0.000 0.539 119 P HA -0.083 nan 4.420 nan 0.000 0.216 119 P C 1.821 179.056 177.300 -0.109 0.000 1.150 119 P CA 1.057 64.114 63.100 -0.072 0.000 0.843 119 P CB -0.112 31.565 31.700 -0.038 0.000 0.787 120 S N -0.960 114.687 115.700 -0.087 0.000 2.368 120 S HA -0.097 4.351 4.470 -0.037 0.000 0.225 120 S C 1.955 176.504 174.600 -0.086 0.000 1.030 120 S CA 1.221 59.377 58.200 -0.073 0.000 0.999 120 S CB -1.059 62.112 63.200 -0.047 0.000 0.844 120 S HN -0.031 nan 8.310 nan 0.000 0.459 121 V N 1.581 121.416 119.914 -0.130 0.000 2.379 121 V HA -0.144 3.954 4.120 -0.037 0.000 0.245 121 V C 2.310 178.282 176.094 -0.204 0.000 1.044 121 V CA 1.714 63.931 62.300 -0.138 0.000 1.036 121 V CB -0.844 30.903 31.823 -0.127 0.000 0.664 121 V HN 0.512 nan 8.190 nan 0.000 0.453 122 H N 1.592 120.266 119.070 -0.660 0.000 2.267 122 H HA -0.261 4.272 4.556 -0.038 0.000 0.291 122 H C 2.253 177.473 175.328 -0.180 0.000 1.094 122 H CA 2.423 58.054 56.048 -0.695 0.000 1.227 122 H CB -0.558 28.767 29.762 -0.729 0.000 1.351 122 H HN 0.348 nan 8.280 nan 0.000 0.483 123 A N -0.178 122.616 122.820 -0.042 0.000 1.883 123 A HA -0.180 4.118 4.320 -0.037 0.000 0.217 123 A C 2.854 180.465 177.584 0.046 0.000 1.186 123 A CA 2.290 54.303 52.037 -0.039 0.000 0.624 123 A CB -0.893 18.061 19.000 -0.077 0.000 0.822 123 A HN 0.547 nan 8.150 nan 0.000 0.444 124 S N -0.154 115.572 115.700 0.043 0.000 2.368 124 S HA -0.063 4.385 4.470 -0.037 0.000 0.224 124 S C 1.821 176.521 174.600 0.167 0.000 1.029 124 S CA 1.392 59.640 58.200 0.081 0.000 0.988 124 S CB -0.442 62.787 63.200 0.048 0.000 0.838 124 S HN 0.484 nan 8.310 nan 0.000 0.462 125 L N 1.136 122.474 121.223 0.191 0.000 2.093 125 L HA -0.142 4.176 4.340 -0.037 0.000 0.208 125 L C 2.387 179.461 176.870 0.340 0.000 1.085 125 L CA 1.344 56.374 54.840 0.316 0.000 0.755 125 L CB -0.531 41.713 42.059 0.309 0.000 0.904 125 L HN 0.273 nan 8.230 nan 0.000 0.435 126 D N 0.236 120.803 120.400 0.277 0.000 2.117 126 D HA -0.203 4.415 4.640 -0.037 0.000 0.197 126 D C 2.125 178.525 176.300 0.167 0.000 0.987 126 D CA 1.436 55.577 54.000 0.234 0.000 0.829 126 D CB 0.189 41.117 40.800 0.215 0.000 0.961 126 D HN 0.126 nan 8.370 nan 0.000 0.460 127 K N -0.814 119.678 120.400 0.152 0.000 2.057 127 K HA -0.095 4.203 4.320 -0.037 0.000 0.206 127 K C 2.013 178.696 176.600 0.138 0.000 1.050 127 K CA 0.953 57.309 56.287 0.115 0.000 0.935 127 K CB -0.348 32.209 32.500 0.095 0.000 0.715 127 K HN 0.189 nan 8.250 nan 0.000 0.439 128 F N 1.817 121.807 119.950 0.067 0.000 2.095 128 F HA -0.161 4.352 4.527 -0.024 0.000 0.298 128 F C 1.638 177.474 175.800 0.060 0.000 1.104 128 F CA 1.407 59.441 58.000 0.058 0.000 1.232 128 F CB -0.272 38.781 39.000 0.089 0.000 0.987 128 F HN -0.129 nan 8.300 nan 0.000 0.475 129 L N -0.053 121.121 121.223 -0.081 0.000 2.141 129 L HA -0.109 4.209 4.340 -0.037 0.000 0.209 129 L C 2.775 179.566 176.870 -0.131 0.000 1.094 129 L CA 0.948 55.683 54.840 -0.175 0.000 0.763 129 L CB -1.093 41.010 42.059 0.074 0.000 0.908 129 L HN 0.275 nan 8.230 nan 0.000 0.437 130 A N 0.551 123.341 122.820 -0.049 0.000 1.902 130 A HA -0.234 4.064 4.320 -0.037 0.000 0.217 130 A C 2.006 179.532 177.584 -0.097 0.000 1.181 130 A CA 2.178 54.191 52.037 -0.041 0.000 0.623 130 A CB -0.746 18.256 19.000 0.003 0.000 0.818 130 A HN 0.504 nan 8.150 nan 0.000 0.443 131 N N -0.365 118.262 118.700 -0.123 0.000 2.188 131 N HA -0.084 4.634 4.740 -0.037 0.000 0.184 131 N C 1.496 176.874 175.510 -0.220 0.000 1.018 131 N CA 1.273 54.237 53.050 -0.143 0.000 0.858 131 N CB -0.186 38.241 38.487 -0.099 0.000 0.989 131 N HN 0.252 nan 8.380 nan 0.000 0.426 132 V N 0.419 120.131 119.914 -0.337 0.000 2.295 132 V HA -0.219 3.879 4.120 -0.037 0.000 0.246 132 V C 2.145 178.058 176.094 -0.301 0.000 1.049 132 V CA 1.588 63.679 62.300 -0.349 0.000 1.024 132 V CB -0.616 30.931 31.823 -0.461 0.000 0.648 132 V HN 0.285 nan 8.190 nan 0.000 0.447 133 S N -0.075 115.473 115.700 -0.255 0.000 2.365 133 S HA -0.253 4.195 4.470 -0.037 0.000 0.225 133 S C 2.085 176.465 174.600 -0.366 0.000 1.039 133 S CA 2.153 60.172 58.200 -0.301 0.000 1.033 133 S CB -0.581 62.554 63.200 -0.108 0.000 0.887 133 S HN 0.706 nan 8.310 nan 0.000 0.447 134 T N 2.177 116.594 114.554 -0.227 0.000 2.635 134 T HA -0.110 4.218 4.350 -0.037 0.000 0.267 134 T C 1.937 176.507 174.700 -0.216 0.000 1.040 134 T CA 1.525 63.517 62.100 -0.180 0.000 1.156 134 T CB -0.611 68.187 68.868 -0.117 0.000 0.863 134 T HN 0.194 nan 8.240 nan 0.000 0.430 135 V N 1.546 121.324 119.914 -0.227 0.000 2.295 135 V HA -0.120 3.978 4.120 -0.037 0.000 0.246 135 V C 2.473 178.389 176.094 -0.296 0.000 1.049 135 V CA 1.516 63.684 62.300 -0.220 0.000 1.024 135 V CB -0.686 31.023 31.823 -0.191 0.000 0.648 135 V HN 0.465 nan 8.190 nan 0.000 0.447 136 L N 0.551 121.518 121.223 -0.428 0.000 2.275 136 L HA -0.098 4.220 4.340 -0.037 0.000 0.215 136 L C 2.406 178.911 176.870 -0.608 0.000 1.119 136 L CA 1.807 56.305 54.840 -0.571 0.000 0.790 136 L CB -0.898 40.673 42.059 -0.814 0.000 0.919 136 L HN 0.585 nan 8.230 nan 0.000 0.443 137 T N -4.818 109.412 114.554 -0.540 0.000 3.086 137 T HA 0.000 4.328 4.350 -0.037 0.000 0.250 137 T C 1.864 176.466 174.700 -0.163 0.000 1.074 137 T CA 0.487 62.424 62.100 -0.272 0.000 0.988 137 T CB 0.022 68.832 68.868 -0.098 0.000 0.988 137 T HN 0.342 nan 8.240 nan 0.000 0.530 138 S N 1.413 116.987 115.700 -0.210 0.000 2.423 138 S HA 0.010 4.458 4.470 -0.037 0.000 0.231 138 S C 1.738 176.266 174.600 -0.120 0.000 1.014 138 S CA 0.339 58.462 58.200 -0.129 0.000 0.965 138 S CB -0.388 62.736 63.200 -0.127 0.000 0.785 138 S HN 0.306 nan 8.310 nan 0.000 0.495 139 K N 0.461 120.717 120.400 -0.241 0.000 2.525 139 K HA 0.228 4.526 4.320 -0.037 0.000 0.192 139 K C 0.654 177.185 176.600 -0.115 0.000 1.029 139 K CA 0.369 56.524 56.287 -0.220 0.000 1.029 139 K CB -0.496 31.726 32.500 -0.464 0.000 0.814 139 K HN 0.525 nan 8.250 nan 0.000 0.503 140 Y N -0.025 120.276 120.300 0.001 0.000 2.544 140 Y HA 0.127 4.649 4.550 -0.047 0.000 0.286 140 Y C 0.704 176.619 175.900 0.024 0.000 1.141 140 Y CA 0.205 58.325 58.100 0.033 0.000 1.299 140 Y CB 0.144 38.621 38.460 0.028 0.000 1.030 140 Y HN -0.125 nan 8.280 nan 0.000 0.543 141 R N 0.000 120.579 120.500 0.132 0.000 2.786 141 R HA 0.000 4.318 4.340 -0.037 0.000 0.208 141 R CA 0.000 56.147 56.100 0.078 0.000 0.921 141 R CB 0.000 30.330 30.300 0.050 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535