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 1a0z_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY 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 62.302 62.300 0.004 0.000 1.235 1 V CB 0.000 31.823 31.823 0.000 0.000 1.184 2 L N 3.974 125.213 121.223 0.028 0.000 2.315 2 L HA 0.613 4.953 4.340 0.000 0.000 0.283 2 L C 1.129 178.014 176.870 0.024 0.000 1.089 2 L CA 0.088 54.952 54.840 0.040 0.000 0.833 2 L CB 1.440 43.542 42.059 0.071 0.000 1.170 2 L HN 0.980 nan 8.230 nan 0.000 0.442 3 S N 3.123 118.834 115.700 0.018 0.000 2.655 3 S HA 0.377 4.847 4.470 0.000 0.000 0.265 3 S C -1.868 172.737 174.600 0.008 0.000 1.240 3 S CA -1.170 57.036 58.200 0.010 0.000 0.986 3 S CB 1.024 64.227 63.200 0.006 0.000 0.985 3 S HN 0.367 nan 8.310 nan 0.000 0.562 4 P HA -0.007 nan 4.420 nan 0.000 0.216 4 P C 1.509 178.808 177.300 -0.002 0.000 1.150 4 P CA 1.857 64.957 63.100 0.000 0.000 0.837 4 P CB -0.270 31.430 31.700 -0.000 0.000 0.786 5 A N -0.231 122.588 122.820 -0.001 0.000 1.930 5 A HA -0.198 4.122 4.320 0.000 0.000 0.217 5 A C 2.015 179.599 177.584 -0.001 0.000 1.175 5 A CA 1.824 53.860 52.037 -0.002 0.000 0.627 5 A CB -1.341 17.658 19.000 -0.002 0.000 0.815 5 A HN 0.082 nan 8.150 nan 0.000 0.443 6 D N 0.057 120.460 120.400 0.005 0.000 2.117 6 D HA -0.138 4.503 4.640 0.000 0.000 0.197 6 D C 1.885 178.181 176.300 -0.006 0.000 0.987 6 D CA 1.442 55.450 54.000 0.012 0.000 0.829 6 D CB -0.254 40.567 40.800 0.034 0.000 0.961 6 D HN 0.503 nan 8.370 nan 0.000 0.460 7 K N 0.079 120.473 120.400 -0.010 0.000 2.097 7 K HA -0.063 4.257 4.320 0.000 0.000 0.206 7 K C 2.175 178.746 176.600 -0.048 0.000 1.049 7 K CA 1.120 57.385 56.287 -0.037 0.000 0.933 7 K CB -0.123 32.364 32.500 -0.021 0.000 0.717 7 K HN 0.052 nan 8.250 nan 0.000 0.442 8 T N 1.383 115.922 114.554 -0.026 0.000 2.777 8 T HA -0.081 4.269 4.350 0.000 0.000 0.266 8 T C 1.551 176.243 174.700 -0.014 0.000 1.040 8 T CA 1.216 63.306 62.100 -0.018 0.000 1.141 8 T CB -0.234 68.630 68.868 -0.008 0.000 0.868 8 T HN 0.183 nan 8.240 nan 0.000 0.444 9 N N 1.013 119.707 118.700 -0.011 0.000 2.069 9 N HA -0.067 4.673 4.740 0.000 0.000 0.191 9 N C 1.972 177.484 175.510 0.003 0.000 1.031 9 N CA 0.763 53.815 53.050 0.004 0.000 0.852 9 N CB -0.842 37.650 38.487 0.008 0.000 1.018 9 N HN 0.188 nan 8.380 nan 0.000 0.423 10 V N 1.479 121.361 119.914 -0.054 0.000 2.261 10 V HA -0.207 3.913 4.120 0.000 0.000 0.246 10 V C 2.165 178.217 176.094 -0.070 0.000 1.047 10 V CA 1.558 63.775 62.300 -0.138 0.000 1.015 10 V CB -0.372 31.194 31.823 -0.428 0.000 0.642 10 V HN 0.297 nan 8.190 nan 0.000 0.446 11 K N 0.126 120.484 120.400 -0.071 0.000 2.063 11 K HA -0.166 4.155 4.320 0.000 0.000 0.208 11 K C 2.288 178.920 176.600 0.054 0.000 1.048 11 K CA 1.551 57.835 56.287 -0.006 0.000 0.928 11 K CB -0.484 31.999 32.500 -0.028 0.000 0.713 11 K HN 0.483 nan 8.250 nan 0.000 0.442 12 A N 1.569 124.412 122.820 0.038 0.000 1.851 12 A HA -0.184 4.136 4.320 0.000 0.000 0.216 12 A C 2.415 180.044 177.584 0.076 0.000 1.195 12 A CA 2.104 54.170 52.037 0.047 0.000 0.622 12 A CB -1.066 17.955 19.000 0.036 0.000 0.831 12 A HN 0.345 nan 8.150 nan 0.000 0.444 13 A N -1.725 121.157 122.820 0.103 0.000 1.873 13 A HA -0.242 4.078 4.320 0.000 0.000 0.218 13 A C 2.194 179.878 177.584 0.167 0.000 1.193 13 A CA 1.550 53.676 52.037 0.148 0.000 0.629 13 A CB -1.052 18.066 19.000 0.197 0.000 0.826 13 A HN 0.831 nan 8.150 nan 0.000 0.447 14 W N 0.537 121.831 121.300 -0.009 0.000 2.425 14 W HA -0.095 4.565 4.660 0.000 0.000 0.277 14 W C 2.150 178.665 176.519 -0.007 0.000 1.231 14 W CA 1.165 58.505 57.345 -0.009 0.000 1.248 14 W CB -0.287 29.134 29.460 -0.064 0.000 1.117 14 W HN 0.432 nan 8.180 nan 0.000 0.568 15 G N 0.530 109.391 108.800 0.102 0.000 2.418 15 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 15 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 15 G C 1.636 176.510 174.900 -0.043 0.000 1.158 15 G CA 0.696 45.811 45.100 0.025 0.000 0.771 15 G HN 0.050 nan 8.290 nan 0.000 0.545 16 K N 0.266 120.650 120.400 -0.027 0.000 2.148 16 K HA 0.007 4.327 4.320 0.000 0.000 0.204 16 K C 2.634 179.187 176.600 -0.079 0.000 1.050 16 K CA 0.701 56.973 56.287 -0.025 0.000 0.942 16 K CB -0.267 32.246 32.500 0.022 0.000 0.724 16 K HN 0.271 nan 8.250 nan 0.000 0.446 17 V N 0.405 120.185 119.914 -0.223 0.000 2.343 17 V HA -0.189 3.931 4.120 0.000 0.000 0.247 17 V C 1.923 177.788 176.094 -0.381 0.000 1.051 17 V CA 1.569 63.633 62.300 -0.394 0.000 1.036 17 V CB -1.176 30.130 31.823 -0.862 0.000 0.654 17 V HN 0.615 nan 8.190 nan 0.000 0.451 18 G N 0.631 109.219 108.800 -0.353 0.000 2.702 18 G HA2 -0.423 3.537 3.960 0.000 0.000 0.342 18 G HA3 -0.423 3.537 3.960 0.000 0.000 0.342 18 G C 1.277 175.982 174.900 -0.325 0.000 1.258 18 G CA 1.308 46.254 45.100 -0.258 0.000 0.990 18 G HN 1.099 nan 8.290 nan 0.000 0.548 19 A N -1.249 121.354 122.820 -0.361 0.000 2.121 19 A HA 0.070 4.390 4.320 0.000 0.000 0.218 19 A C 1.827 179.056 177.584 -0.593 0.000 1.154 19 A CA 2.017 53.792 52.037 -0.438 0.000 0.679 19 A CB -0.489 18.247 19.000 -0.440 0.000 0.795 19 A HN 0.731 nan 8.150 nan 0.000 0.458 20 H N -0.807 117.964 119.070 -0.497 0.000 2.539 20 H HA 0.276 4.832 4.556 0.000 0.000 0.267 20 H C 2.278 177.078 175.328 -0.880 0.000 0.982 20 H CA 0.572 56.175 56.048 -0.742 0.000 1.146 20 H CB -0.219 28.774 29.762 -1.281 0.000 1.382 20 H HN 0.550 nan 8.280 nan 0.000 0.577 21 A N 1.194 123.672 122.820 -0.569 0.000 1.896 21 A HA -0.221 4.099 4.320 0.000 0.000 0.220 21 A C 2.796 180.288 177.584 -0.154 0.000 1.206 21 A CA 2.028 53.832 52.037 -0.388 0.000 0.647 21 A CB -1.251 17.619 19.000 -0.216 0.000 0.828 21 A HN 0.474 nan 8.150 nan 0.000 0.455 22 G N -0.800 107.932 108.800 -0.113 0.000 2.422 22 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 22 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 22 G C 1.497 176.392 174.900 -0.008 0.000 1.146 22 G CA 1.159 46.242 45.100 -0.029 0.000 0.769 22 G HN 0.748 nan 8.290 nan 0.000 0.547 23 E N -0.595 119.574 120.200 -0.051 0.000 2.107 23 E HA -0.143 4.207 4.350 0.000 0.000 0.191 23 E C 1.993 178.696 176.600 0.171 0.000 0.982 23 E CA 0.638 57.063 56.400 0.042 0.000 0.809 23 E CB -0.244 29.485 29.700 0.048 0.000 0.756 23 E HN 0.450 nan 8.360 nan 0.000 0.459 24 Y N 0.568 120.806 120.300 -0.102 0.000 2.242 24 Y HA 0.059 4.609 4.550 0.000 0.000 0.291 24 Y C 2.609 178.496 175.900 -0.022 0.000 1.137 24 Y CA 0.967 58.998 58.100 -0.115 0.000 1.181 24 Y CB -1.241 37.101 38.460 -0.197 0.000 0.989 24 Y HN 0.182 nan 8.280 nan 0.000 0.527 25 G N -0.257 108.647 108.800 0.172 0.000 2.418 25 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 25 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 25 G C 1.971 176.918 174.900 0.079 0.000 1.158 25 G CA 1.195 46.368 45.100 0.123 0.000 0.771 25 G HN 0.445 nan 8.290 nan 0.000 0.545 26 A N 0.719 123.589 122.820 0.084 0.000 1.902 26 A HA -0.044 4.276 4.320 0.000 0.000 0.217 26 A C 2.162 179.790 177.584 0.073 0.000 1.181 26 A CA 2.040 54.125 52.037 0.081 0.000 0.623 26 A CB -0.473 18.573 19.000 0.077 0.000 0.818 26 A HN 0.497 nan 8.150 nan 0.000 0.443 27 E N -0.071 120.180 120.200 0.086 0.000 2.077 27 E HA -0.118 4.232 4.350 0.000 0.000 0.193 27 E C 2.134 178.743 176.600 0.015 0.000 0.989 27 E CA 1.053 57.496 56.400 0.071 0.000 0.800 27 E CB -0.286 29.469 29.700 0.090 0.000 0.746 27 E HN 0.510 nan 8.360 nan 0.000 0.452 28 A N 1.258 124.083 122.820 0.007 0.000 1.908 28 A HA -0.175 4.145 4.320 0.000 0.000 0.218 28 A C 2.236 179.753 177.584 -0.111 0.000 1.181 28 A CA 1.326 53.343 52.037 -0.033 0.000 0.627 28 A CB -0.727 18.277 19.000 0.007 0.000 0.818 28 A HN 0.331 nan 8.150 nan 0.000 0.445 29 L N -0.991 120.144 121.223 -0.147 0.000 2.017 29 L HA -0.225 4.116 4.340 0.000 0.000 0.208 29 L C 2.706 179.247 176.870 -0.549 0.000 1.073 29 L CA 1.970 56.559 54.840 -0.418 0.000 0.745 29 L CB -0.547 41.363 42.059 -0.249 0.000 0.894 29 L HN 0.629 nan 8.230 nan 0.000 0.432 30 E N 0.391 120.511 120.200 -0.134 0.000 2.077 30 E HA -0.238 4.112 4.350 0.000 0.000 0.193 30 E C 2.334 178.927 176.600 -0.012 0.000 0.989 30 E CA 1.120 57.550 56.400 0.050 0.000 0.800 30 E CB 0.094 29.876 29.700 0.137 0.000 0.746 30 E HN 0.339 nan 8.360 nan 0.000 0.452 31 R N -0.047 120.417 120.500 -0.060 0.000 2.096 31 R HA -0.119 4.221 4.340 0.000 0.000 0.235 31 R C 2.547 178.812 176.300 -0.057 0.000 1.127 31 R CA 1.686 57.752 56.100 -0.057 0.000 0.968 31 R CB -0.336 29.926 30.300 -0.064 0.000 0.861 31 R HN 0.357 nan 8.270 nan 0.000 0.440 32 M N 0.093 119.625 119.600 -0.113 0.000 2.099 32 M HA -0.145 4.335 4.480 0.000 0.000 0.262 32 M C 1.381 177.701 176.300 0.032 0.000 1.067 32 M CA 1.771 57.060 55.300 -0.018 0.000 1.124 32 M CB -0.024 32.479 32.600 -0.163 0.000 1.353 32 M HN 0.013 nan 8.290 nan 0.000 0.410 33 F N 0.784 120.775 119.950 0.070 0.000 2.161 33 F HA -0.189 4.338 4.527 0.000 0.000 0.300 33 F C 2.139 177.955 175.800 0.027 0.000 1.089 33 F CA 1.163 59.193 58.000 0.050 0.000 1.282 33 F CB -1.167 37.837 39.000 0.008 0.000 1.010 33 F HN 0.170 nan 8.300 nan 0.000 0.485 34 L N -1.323 119.987 121.223 0.146 0.000 2.068 34 L HA -0.131 4.209 4.340 0.000 0.000 0.204 34 L C 2.364 179.190 176.870 -0.072 0.000 1.076 34 L CA 1.277 56.139 54.840 0.038 0.000 0.753 34 L CB -0.779 41.284 42.059 0.006 0.000 0.910 34 L HN 0.039 nan 8.230 nan 0.000 0.439 35 S N -0.698 114.882 115.700 -0.200 0.000 2.414 35 S HA 0.041 4.511 4.470 0.000 0.000 0.227 35 S C 0.329 174.468 174.600 -0.769 0.000 1.022 35 S CA 0.731 58.600 58.200 -0.552 0.000 0.958 35 S CB 0.043 62.757 63.200 -0.809 0.000 0.797 35 S HN 0.169 nan 8.310 nan 0.000 0.493 36 F N 1.073 121.076 119.950 0.089 0.000 2.550 36 F HA 0.410 4.938 4.527 0.000 0.000 0.348 36 F C -2.336 173.547 175.800 0.139 0.000 1.219 36 F CA -2.646 55.413 58.000 0.100 0.000 1.203 36 F CB 0.976 40.031 39.000 0.093 0.000 1.436 36 F HN -0.054 nan 8.300 nan 0.000 0.541 37 P HA -0.165 nan 4.420 nan 0.000 0.221 37 P C 1.755 179.177 177.300 0.204 0.000 1.145 37 P CA 1.580 64.795 63.100 0.191 0.000 0.795 37 P CB -0.156 31.610 31.700 0.110 0.000 0.775 38 T N -3.588 111.095 114.554 0.215 0.000 2.915 38 T HA -0.149 4.201 4.350 0.000 0.000 0.269 38 T C 1.717 176.566 174.700 0.248 0.000 1.071 38 T CA 1.859 64.067 62.100 0.181 0.000 1.132 38 T CB -1.809 67.154 68.868 0.159 0.000 0.878 38 T HN 0.247 nan 8.240 nan 0.000 0.479 39 T N 0.198 114.964 114.554 0.353 0.000 2.977 39 T HA 0.004 4.354 4.350 0.000 0.000 0.271 39 T C 1.765 176.822 174.700 0.594 0.000 1.105 39 T CA 0.747 63.146 62.100 0.497 0.000 1.116 39 T CB -0.524 68.608 68.868 0.440 0.000 0.878 39 T HN 0.480 nan 8.240 nan 0.000 0.509 40 K N 1.263 121.904 120.400 0.400 0.000 2.362 40 K HA -0.044 4.276 4.320 0.000 0.000 0.200 40 K C 2.612 179.297 176.600 0.141 0.000 1.046 40 K CA 1.480 57.900 56.287 0.221 0.000 0.952 40 K CB -0.447 32.082 32.500 0.047 0.000 0.753 40 K HN 0.690 nan 8.250 nan 0.000 0.466 41 T N -1.574 113.005 114.554 0.041 0.000 2.977 41 T HA -0.168 4.182 4.350 0.000 0.000 0.271 41 T C 1.502 176.003 174.700 -0.331 0.000 1.105 41 T CA 0.960 62.958 62.100 -0.170 0.000 1.116 41 T CB -0.324 68.371 68.868 -0.288 0.000 0.878 41 T HN 0.191 nan 8.240 nan 0.000 0.509 42 Y N 0.046 120.338 120.300 -0.013 0.000 2.523 42 Y HA 0.404 4.954 4.550 0.000 0.000 0.279 42 Y C 0.523 176.119 175.900 -0.507 0.000 1.139 42 Y CA -0.729 57.205 58.100 -0.277 0.000 1.296 42 Y CB 0.077 38.278 38.460 -0.431 0.000 1.045 42 Y HN 0.253 nan 8.280 nan 0.000 0.538 43 F N 0.471 120.389 119.950 -0.053 0.000 2.679 43 F HA 0.349 4.876 4.527 -0.000 0.000 0.354 43 F C -1.791 173.926 175.800 -0.139 0.000 1.423 43 F CA -2.260 55.564 58.000 -0.294 0.000 1.141 43 F CB 0.531 39.116 39.000 -0.691 0.000 1.168 43 F HN -0.116 nan 8.300 nan 0.000 0.530 44 P HA -0.177 nan 4.420 nan 0.000 0.223 44 P C 1.096 178.518 177.300 0.203 0.000 1.151 44 P CA 1.539 64.718 63.100 0.131 0.000 0.787 44 P CB -0.103 31.640 31.700 0.071 0.000 0.788 45 H N -3.021 116.118 119.070 0.114 0.000 2.539 45 H HA 0.225 4.781 4.556 0.000 0.000 0.269 45 H C 0.003 175.539 175.328 0.345 0.000 0.980 45 H CA -0.646 55.514 56.048 0.185 0.000 1.152 45 H CB -0.771 29.097 29.762 0.177 0.000 1.407 45 H HN 0.002 nan 8.280 nan 0.000 0.564 46 F N 2.032 121.819 119.950 -0.271 0.000 2.432 46 F HA 0.251 4.778 4.527 -0.000 0.000 0.329 46 F C 0.314 176.026 175.800 -0.147 0.000 1.076 46 F CA -1.806 56.049 58.000 -0.240 0.000 1.018 46 F CB 1.487 40.318 39.000 -0.282 0.000 1.201 46 F HN -0.010 nan 8.300 nan 0.000 0.489 47 D N 2.762 123.151 120.400 -0.019 0.000 2.313 47 D HA 0.210 4.851 4.640 0.000 0.000 0.239 47 D C 0.197 176.474 176.300 -0.038 0.000 1.142 47 D CA 0.069 54.048 54.000 -0.036 0.000 0.847 47 D CB 0.570 41.336 40.800 -0.057 0.000 1.082 47 D HN 0.497 nan 8.370 nan 0.000 0.480 48 L N 2.662 123.853 121.223 -0.055 0.000 2.628 48 L HA 0.101 4.441 4.340 0.000 0.000 0.229 48 L C 1.091 177.961 176.870 0.001 0.000 1.137 48 L CA -0.311 54.472 54.840 -0.095 0.000 0.909 48 L CB -0.375 41.504 42.059 -0.300 0.000 1.137 48 L HN 0.351 nan 8.230 nan 0.000 0.470 49 S N -1.275 114.430 115.700 0.008 0.000 2.573 49 S HA -0.040 4.431 4.470 0.000 0.000 0.277 49 S C 0.196 174.844 174.600 0.080 0.000 1.346 49 S CA -0.420 57.807 58.200 0.046 0.000 1.034 49 S CB 0.400 63.616 63.200 0.026 0.000 0.879 49 S HN 0.342 nan 8.310 nan 0.000 0.528 50 H N 1.805 120.891 119.070 0.026 0.000 3.125 50 H HA 0.316 4.872 4.556 0.000 0.000 0.310 50 H C 1.663 177.007 175.328 0.026 0.000 0.980 50 H CA 1.532 57.600 56.048 0.033 0.000 1.422 50 H CB -0.398 29.379 29.762 0.025 0.000 1.432 50 H HN 1.278 nan 8.280 nan 0.000 0.577 51 G N 3.203 111.708 108.800 -0.492 0.000 2.184 51 G HA2 -0.334 3.626 3.960 0.000 0.000 0.264 51 G HA3 -0.334 3.626 3.960 0.000 0.000 0.264 51 G C 0.535 175.336 174.900 -0.165 0.000 0.975 51 G CA 0.670 45.527 45.100 -0.404 0.000 0.642 51 G HN 1.133 nan 8.290 nan 0.000 0.536 52 S N 0.127 115.770 115.700 -0.095 0.000 2.561 52 S HA 0.460 4.930 4.470 0.000 0.000 0.294 52 S C 1.897 176.448 174.600 -0.082 0.000 1.294 52 S CA 0.726 58.881 58.200 -0.075 0.000 1.055 52 S CB 1.201 64.367 63.200 -0.058 0.000 0.819 52 S HN 1.813 nan 8.310 nan 0.000 0.503 53 A N 3.660 126.424 122.820 -0.094 0.000 1.930 53 A HA -0.078 4.242 4.320 0.000 0.000 0.217 53 A C 2.285 179.791 177.584 -0.130 0.000 1.175 53 A CA 1.615 53.597 52.037 -0.091 0.000 0.627 53 A CB -0.815 18.135 19.000 -0.082 0.000 0.815 53 A HN 0.964 nan 8.150 nan 0.000 0.443 54 Q N -0.553 119.102 119.800 -0.241 0.000 2.124 54 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 54 Q C 2.121 177.959 176.000 -0.269 0.000 0.977 54 Q CA 1.612 57.129 55.803 -0.477 0.000 0.850 54 Q CB -0.297 27.793 28.738 -1.079 0.000 0.901 54 Q HN 0.502 nan 8.270 nan 0.000 0.429 55 V N 1.266 121.130 119.914 -0.083 0.000 2.295 55 V HA -0.275 3.845 4.120 0.000 0.000 0.246 55 V C 2.062 178.240 176.094 0.140 0.000 1.049 55 V CA 1.773 64.166 62.300 0.155 0.000 1.024 55 V CB -0.453 31.479 31.823 0.182 0.000 0.648 55 V HN 0.305 nan 8.190 nan 0.000 0.447 56 K N 0.249 120.680 120.400 0.051 0.000 2.032 56 K HA -0.149 4.171 4.320 0.000 0.000 0.209 56 K C 2.283 178.918 176.600 0.059 0.000 1.048 56 K CA 1.639 57.951 56.287 0.041 0.000 0.927 56 K CB -0.786 31.714 32.500 0.000 0.000 0.712 56 K HN 0.553 nan 8.250 nan 0.000 0.441 57 G N 0.679 109.508 108.800 0.050 0.000 2.459 57 G HA2 -0.321 3.639 3.960 0.000 0.000 0.217 57 G HA3 -0.321 3.639 3.960 0.000 0.000 0.217 57 G C 1.356 176.346 174.900 0.149 0.000 1.183 57 G CA 1.400 46.543 45.100 0.073 0.000 0.776 57 G HN 0.352 nan 8.290 nan 0.000 0.552 58 H N 0.842 119.994 119.070 0.136 0.000 2.353 58 H HA -0.013 4.543 4.556 0.000 0.000 0.300 58 H C 2.713 178.155 175.328 0.190 0.000 1.090 58 H CA 1.899 58.097 56.048 0.250 0.000 1.327 58 H CB -0.622 29.429 29.762 0.482 0.000 1.383 58 H HN 0.252 nan 8.280 nan 0.000 0.508 59 G N 0.682 109.539 108.800 0.096 0.000 2.442 59 G HA2 -0.297 3.663 3.960 0.000 0.000 0.219 59 G HA3 -0.297 3.663 3.960 0.000 0.000 0.219 59 G C 1.766 176.677 174.900 0.018 0.000 1.141 59 G CA 0.771 45.891 45.100 0.033 0.000 0.763 59 G HN 0.345 nan 8.290 nan 0.000 0.554 60 K N 0.741 121.161 120.400 0.033 0.000 2.057 60 K HA -0.093 4.227 4.320 0.000 0.000 0.207 60 K C 2.468 179.088 176.600 0.033 0.000 1.049 60 K CA 1.080 57.387 56.287 0.033 0.000 0.931 60 K CB -0.223 32.296 32.500 0.032 0.000 0.714 60 K HN 0.164 nan 8.250 nan 0.000 0.440 61 K N 0.521 120.929 120.400 0.013 0.000 2.026 61 K HA -0.104 4.216 4.320 0.000 0.000 0.208 61 K C 2.220 178.819 176.600 -0.002 0.000 1.048 61 K CA 1.199 57.496 56.287 0.017 0.000 0.929 61 K CB -0.432 32.091 32.500 0.039 0.000 0.713 61 K HN 0.016 nan 8.250 nan 0.000 0.439 62 V N 1.681 121.541 119.914 -0.090 0.000 2.343 62 V HA -0.259 3.861 4.120 0.000 0.000 0.247 62 V C 2.528 178.666 176.094 0.073 0.000 1.051 62 V CA 2.007 64.287 62.300 -0.033 0.000 1.036 62 V CB -0.790 30.979 31.823 -0.089 0.000 0.654 62 V HN 0.331 nan 8.190 nan 0.000 0.451 63 A N -0.044 122.844 122.820 0.113 0.000 1.877 63 A HA -0.259 4.061 4.320 0.000 0.000 0.216 63 A C 1.989 179.727 177.584 0.255 0.000 1.186 63 A CA 2.078 54.262 52.037 0.245 0.000 0.620 63 A CB -0.687 18.426 19.000 0.189 0.000 0.822 63 A HN 0.535 nan 8.150 nan 0.000 0.443 64 D N 0.060 120.553 120.400 0.155 0.000 2.144 64 D HA -0.052 4.588 4.640 0.000 0.000 0.199 64 D C 2.172 178.543 176.300 0.118 0.000 0.984 64 D CA 1.472 55.554 54.000 0.137 0.000 0.834 64 D CB -0.401 40.456 40.800 0.095 0.000 0.955 64 D HN 0.440 nan 8.370 nan 0.000 0.465 65 A N 0.494 123.369 122.820 0.093 0.000 1.898 65 A HA -0.088 4.232 4.320 0.000 0.000 0.216 65 A C 2.363 179.968 177.584 0.034 0.000 1.181 65 A CA 0.759 52.835 52.037 0.065 0.000 0.620 65 A CB -0.683 18.353 19.000 0.060 0.000 0.819 65 A HN 0.196 nan 8.150 nan 0.000 0.442 66 L N -0.766 120.467 121.223 0.016 0.000 2.046 66 L HA -0.158 4.182 4.340 0.000 0.000 0.208 66 L C 2.801 179.514 176.870 -0.262 0.000 1.077 66 L CA 1.750 56.510 54.840 -0.134 0.000 0.747 66 L CB -0.933 41.005 42.059 -0.202 0.000 0.896 66 L HN 0.348 nan 8.230 nan 0.000 0.432 67 T N -0.508 114.016 114.554 -0.050 0.000 2.684 67 T HA -0.226 4.124 4.350 0.000 0.000 0.267 67 T C 1.672 176.391 174.700 0.033 0.000 1.036 67 T CA 1.938 64.085 62.100 0.079 0.000 1.148 67 T CB -0.357 68.738 68.868 0.378 0.000 0.863 67 T HN 0.306 nan 8.240 nan 0.000 0.436 68 N N 1.366 120.118 118.700 0.087 0.000 2.120 68 N HA -0.064 4.676 4.740 0.000 0.000 0.188 68 N C 1.928 177.555 175.510 0.195 0.000 1.024 68 N CA 1.616 54.764 53.050 0.163 0.000 0.852 68 N CB -0.516 38.052 38.487 0.136 0.000 1.003 68 N HN 0.353 nan 8.380 nan 0.000 0.424 69 A N 0.085 122.966 122.820 0.103 0.000 1.883 69 A HA -0.113 4.208 4.320 0.000 0.000 0.217 69 A C 2.456 180.132 177.584 0.153 0.000 1.186 69 A CA 1.901 54.020 52.037 0.137 0.000 0.624 69 A CB -1.061 18.004 19.000 0.109 0.000 0.822 69 A HN 0.191 nan 8.150 nan 0.000 0.444 70 V N -0.151 119.758 119.914 -0.008 0.000 2.332 70 V HA -0.270 3.850 4.120 0.000 0.000 0.248 70 V C 3.044 179.072 176.094 -0.109 0.000 1.055 70 V CA 2.020 64.204 62.300 -0.193 0.000 1.038 70 V CB -1.294 30.284 31.823 -0.409 0.000 0.651 70 V HN 0.631 nan 8.190 nan 0.000 0.450 71 A N -0.789 121.976 122.820 -0.091 0.000 1.972 71 A HA -0.200 4.120 4.320 0.000 0.000 0.219 71 A C 1.571 178.898 177.584 -0.428 0.000 1.169 71 A CA 1.760 53.664 52.037 -0.222 0.000 0.635 71 A CB -0.566 18.310 19.000 -0.206 0.000 0.810 71 A HN 0.762 nan 8.150 nan 0.000 0.446 72 H N -2.046 117.031 119.070 0.011 0.000 2.481 72 H HA 0.319 4.875 4.556 0.000 0.000 0.273 72 H C 1.054 176.400 175.328 0.030 0.000 1.145 72 H CA 0.102 56.161 56.048 0.018 0.000 0.964 72 H CB 0.547 30.320 29.762 0.017 0.000 1.722 72 H HN 0.129 nan 8.280 nan 0.000 0.573 73 V N 0.213 120.175 119.914 0.080 0.000 2.546 73 V HA -0.247 3.873 4.120 0.000 0.000 0.254 73 V C 1.174 177.318 176.094 0.083 0.000 1.076 73 V CA 2.168 64.531 62.300 0.104 0.000 1.087 73 V CB 0.044 31.897 31.823 0.050 0.000 0.674 73 V HN 0.582 nan 8.190 nan 0.000 0.470 74 D N -0.794 119.643 120.400 0.062 0.000 2.350 74 D HA 0.044 4.684 4.640 0.000 0.000 0.213 74 D C 0.617 176.950 176.300 0.056 0.000 1.031 74 D CA 0.736 54.765 54.000 0.048 0.000 0.861 74 D CB 0.328 41.146 40.800 0.030 0.000 0.926 74 D HN 0.588 nan 8.370 nan 0.000 0.520 75 D N -0.250 120.200 120.400 0.084 0.000 2.952 75 D HA 0.148 4.788 4.640 0.000 0.000 0.373 75 D C 1.433 177.769 176.300 0.060 0.000 1.360 75 D CA -0.074 53.969 54.000 0.071 0.000 0.788 75 D CB 0.112 40.970 40.800 0.096 0.000 1.192 75 D HN -0.183 nan 8.370 nan 0.000 0.462 76 M N -0.017 119.611 119.600 0.048 0.000 2.086 76 M HA -0.014 4.467 4.480 0.000 0.000 0.261 76 M C -0.784 175.507 176.300 -0.014 0.000 1.067 76 M CA 1.658 56.971 55.300 0.022 0.000 1.116 76 M CB -1.205 31.398 32.600 0.005 0.000 1.348 76 M HN 0.116 nan 8.290 nan 0.000 0.407 77 P HA -0.159 nan 4.420 nan 0.000 0.215 77 P C 0.929 178.214 177.300 -0.024 0.000 1.157 77 P CA 1.501 64.585 63.100 -0.027 0.000 0.874 77 P CB -0.171 31.516 31.700 -0.022 0.000 0.790 78 N N -0.558 118.129 118.700 -0.022 0.000 2.135 78 N HA -0.110 4.630 4.740 0.000 0.000 0.186 78 N C 1.649 177.118 175.510 -0.068 0.000 1.027 78 N CA 1.441 54.471 53.050 -0.034 0.000 0.849 78 N CB -0.895 37.576 38.487 -0.025 0.000 1.002 78 N HN -0.076 nan 8.380 nan 0.000 0.425 79 A N 0.382 123.144 122.820 -0.097 0.000 1.908 79 A HA -0.040 4.280 4.320 0.000 0.000 0.218 79 A C 1.818 179.345 177.584 -0.096 0.000 1.181 79 A CA 1.145 53.073 52.037 -0.182 0.000 0.627 79 A CB -0.660 18.229 19.000 -0.184 0.000 0.818 79 A HN 0.387 nan 8.150 nan 0.000 0.445 80 L N -0.501 120.693 121.223 -0.050 0.000 2.685 80 L HA 0.112 4.452 4.340 0.000 0.000 0.233 80 L C 2.159 179.025 176.870 -0.006 0.000 1.173 80 L CA 0.359 55.185 54.840 -0.024 0.000 0.961 80 L CB -0.074 41.964 42.059 -0.034 0.000 1.217 80 L HN 0.416 nan 8.230 nan 0.000 0.478 81 S N 1.319 117.013 115.700 -0.010 0.000 2.368 81 S HA -0.300 4.170 4.470 0.000 0.000 0.226 81 S C 2.234 176.854 174.600 0.034 0.000 1.044 81 S CA 1.946 60.151 58.200 0.009 0.000 1.062 81 S CB 0.075 63.277 63.200 0.003 0.000 0.931 81 S HN 0.556 nan 8.310 nan 0.000 0.440 82 A N 1.023 123.864 122.820 0.035 0.000 1.940 82 A HA 0.024 4.345 4.320 0.000 0.000 0.219 82 A C 2.244 179.882 177.584 0.090 0.000 1.176 82 A CA 1.494 53.565 52.037 0.057 0.000 0.631 82 A CB -0.691 18.338 19.000 0.048 0.000 0.814 82 A HN 0.594 nan 8.150 nan 0.000 0.446 83 L N -0.916 120.370 121.223 0.105 0.000 2.109 83 L HA -0.096 4.244 4.340 0.000 0.000 0.207 83 L C 2.802 179.815 176.870 0.238 0.000 1.086 83 L CA 1.169 56.130 54.840 0.201 0.000 0.760 83 L CB -0.418 41.739 42.059 0.163 0.000 0.910 83 L HN 0.324 nan 8.230 nan 0.000 0.437 84 S N -0.209 115.554 115.700 0.104 0.000 2.368 84 S HA -0.207 4.263 4.470 0.000 0.000 0.225 84 S C 1.512 176.146 174.600 0.055 0.000 1.030 84 S CA 1.485 59.723 58.200 0.064 0.000 0.999 84 S CB -0.195 63.013 63.200 0.013 0.000 0.844 84 S HN 0.402 nan 8.310 nan 0.000 0.459 85 D N 0.963 121.399 120.400 0.060 0.000 2.084 85 D HA -0.065 4.575 4.640 0.000 0.000 0.194 85 D C 1.918 178.226 176.300 0.014 0.000 0.990 85 D CA 0.645 54.679 54.000 0.057 0.000 0.826 85 D CB -0.428 40.450 40.800 0.129 0.000 0.971 85 D HN 0.167 nan 8.370 nan 0.000 0.453 86 L N 0.196 121.461 121.223 0.071 0.000 2.012 86 L HA -0.205 4.135 4.340 0.000 0.000 0.210 86 L C 1.960 178.791 176.870 -0.065 0.000 1.073 86 L CA 2.012 56.861 54.840 0.015 0.000 0.748 86 L CB -0.698 41.379 42.059 0.028 0.000 0.891 86 L HN 0.146 nan 8.230 nan 0.000 0.431 87 H N -0.915 118.159 119.070 0.008 0.000 2.363 87 H HA 0.079 4.635 4.556 0.000 0.000 0.301 87 H C 2.151 177.365 175.328 -0.191 0.000 1.074 87 H CA 1.399 57.476 56.048 0.048 0.000 1.354 87 H CB -0.426 29.502 29.762 0.276 0.000 1.397 87 H HN 0.487 nan 8.280 nan 0.000 0.516 88 A N 0.451 123.134 122.820 -0.228 0.000 1.898 88 A HA -0.166 4.154 4.320 0.000 0.000 0.216 88 A C 1.427 178.563 177.584 -0.746 0.000 1.181 88 A CA 1.724 53.318 52.037 -0.738 0.000 0.620 88 A CB -0.241 18.354 19.000 -0.675 0.000 0.819 88 A HN 0.490 nan 8.150 nan 0.000 0.442 89 H N -1.908 117.077 119.070 -0.141 0.000 2.648 89 H HA 0.261 4.817 4.556 0.000 0.000 0.265 89 H C 1.407 176.671 175.328 -0.108 0.000 0.961 89 H CA 0.673 56.650 56.048 -0.118 0.000 1.185 89 H CB 0.439 30.161 29.762 -0.066 0.000 1.449 89 H HN 0.418 nan 8.280 nan 0.000 0.523 90 K N 0.246 120.616 120.400 -0.051 0.000 2.363 90 K HA 0.206 4.526 4.320 0.000 0.000 0.215 90 K C 2.105 178.646 176.600 -0.098 0.000 1.179 90 K CA -0.048 56.205 56.287 -0.058 0.000 0.856 90 K CB 0.355 32.825 32.500 -0.051 0.000 1.371 90 K HN 0.025 nan 8.250 nan 0.000 0.455 91 L N 0.805 121.941 121.223 -0.145 0.000 2.017 91 L HA -0.055 4.285 4.340 0.000 0.000 0.208 91 L C 0.416 177.241 176.870 -0.075 0.000 1.073 91 L CA 0.874 55.625 54.840 -0.148 0.000 0.745 91 L CB -0.385 41.508 42.059 -0.276 0.000 0.894 91 L HN 0.235 nan 8.230 nan 0.000 0.432 92 R N -0.679 119.752 120.500 -0.116 0.000 3.336 92 R HA -0.125 4.215 4.340 0.000 0.000 0.260 92 R C -0.906 175.451 176.300 0.095 0.000 1.032 92 R CA 0.041 56.065 56.100 -0.126 0.000 0.693 92 R CB -2.053 28.192 30.300 -0.092 0.000 1.134 92 R HN 0.068 nan 8.270 nan 0.000 0.433 93 V N 0.996 121.000 119.914 0.151 0.000 2.508 93 V HA 0.036 4.156 4.120 0.000 0.000 0.281 93 V C 1.143 177.409 176.094 0.287 0.000 1.041 93 V CA -0.331 61.927 62.300 -0.070 0.000 1.016 93 V CB 1.231 32.839 31.823 -0.359 0.000 0.984 93 V HN 0.266 nan 8.190 nan 0.000 0.478 94 D N 6.511 127.045 120.400 0.224 0.000 2.488 94 D HA 0.026 4.666 4.640 0.000 0.000 0.238 94 D C -1.555 174.892 176.300 0.246 0.000 1.138 94 D CA -1.157 53.010 54.000 0.277 0.000 0.873 94 D CB 1.861 42.809 40.800 0.247 0.000 1.183 94 D HN 0.258 nan 8.370 nan 0.000 0.458 95 P HA -0.179 nan 4.420 nan 0.000 0.218 95 P C 1.455 178.843 177.300 0.148 0.000 1.146 95 P CA 1.020 64.160 63.100 0.066 0.000 0.813 95 P CB 0.071 31.671 31.700 -0.165 0.000 0.778 96 V N -3.103 116.868 119.914 0.095 0.000 2.626 96 V HA -0.190 3.930 4.120 0.000 0.000 0.252 96 V C 1.874 177.981 176.094 0.022 0.000 1.067 96 V CA 1.794 64.120 62.300 0.044 0.000 1.081 96 V CB -1.387 30.453 31.823 0.028 0.000 0.686 96 V HN 0.083 nan 8.190 nan 0.000 0.468 97 N N 0.617 119.332 118.700 0.025 0.000 2.244 97 N HA -0.087 4.653 4.740 0.000 0.000 0.183 97 N C 1.637 177.044 175.510 -0.171 0.000 1.016 97 N CA 1.901 54.890 53.050 -0.100 0.000 0.866 97 N CB -0.440 37.927 38.487 -0.199 0.000 0.980 97 N HN 0.597 nan 8.380 nan 0.000 0.430 98 F N 2.180 122.067 119.950 -0.105 0.000 2.202 98 F HA -0.131 4.396 4.527 0.000 0.000 0.301 98 F C 2.446 178.187 175.800 -0.099 0.000 1.082 98 F CA 0.988 58.922 58.000 -0.110 0.000 1.313 98 F CB -0.169 38.739 39.000 -0.153 0.000 1.024 98 F HN 0.035 nan 8.300 nan 0.000 0.495 99 K N 1.384 121.819 120.400 0.059 0.000 2.155 99 K HA -0.097 4.223 4.320 0.000 0.000 0.203 99 K C 1.795 178.353 176.600 -0.070 0.000 1.052 99 K CA 1.336 57.617 56.287 -0.009 0.000 0.948 99 K CB -0.637 31.847 32.500 -0.027 0.000 0.728 99 K HN 0.340 nan 8.250 nan 0.000 0.448 100 L N 0.742 121.863 121.223 -0.169 0.000 2.044 100 L HA -0.132 4.208 4.340 0.000 0.000 0.205 100 L C 2.650 179.480 176.870 -0.066 0.000 1.075 100 L CA 0.582 55.237 54.840 -0.309 0.000 0.747 100 L CB -0.621 41.141 42.059 -0.494 0.000 0.903 100 L HN 0.114 nan 8.230 nan 0.000 0.435 101 L N -0.386 120.800 121.223 -0.061 0.000 2.056 101 L HA -0.138 4.202 4.340 0.000 0.000 0.207 101 L C 2.586 179.474 176.870 0.029 0.000 1.078 101 L CA 1.674 56.499 54.840 -0.025 0.000 0.749 101 L CB -0.561 41.448 42.059 -0.083 0.000 0.901 101 L HN 0.070 nan 8.230 nan 0.000 0.433 102 S N -1.133 114.594 115.700 0.045 0.000 2.359 102 S HA -0.304 4.166 4.470 0.000 0.000 0.224 102 S C 1.949 176.624 174.600 0.124 0.000 1.035 102 S CA 1.587 59.836 58.200 0.080 0.000 1.018 102 S CB -0.669 62.575 63.200 0.074 0.000 0.876 102 S HN 0.788 nan 8.310 nan 0.000 0.448 103 H N 0.582 119.682 119.070 0.050 0.000 2.321 103 H HA -0.075 4.481 4.556 0.000 0.000 0.300 103 H C 2.069 177.454 175.328 0.095 0.000 1.087 103 H CA 1.853 57.953 56.048 0.087 0.000 1.319 103 H CB -0.725 29.093 29.762 0.094 0.000 1.379 103 H HN 0.393 nan 8.280 nan 0.000 0.501 104 C N 0.072 119.373 119.300 0.001 0.000 2.432 104 C HA -0.029 4.431 4.460 0.000 0.000 0.280 104 C C 2.727 177.669 174.990 -0.080 0.000 1.353 104 C CA 0.315 59.285 59.018 -0.079 0.000 1.766 104 C CB -1.076 26.678 27.740 0.024 0.000 1.924 104 C HN 0.528 nan 8.230 nan 0.000 0.509 105 L N 0.450 121.669 121.223 -0.008 0.000 2.056 105 L HA -0.012 4.328 4.340 0.000 0.000 0.207 105 L C 2.368 179.248 176.870 0.017 0.000 1.078 105 L CA 1.605 56.474 54.840 0.048 0.000 0.749 105 L CB -1.205 40.925 42.059 0.118 0.000 0.901 105 L HN 0.318 nan 8.230 nan 0.000 0.433 106 L N -1.772 119.454 121.223 0.005 0.000 2.046 106 L HA -0.224 4.116 4.340 0.000 0.000 0.208 106 L C 2.449 179.163 176.870 -0.259 0.000 1.077 106 L CA 0.860 55.693 54.840 -0.013 0.000 0.747 106 L CB -0.445 41.679 42.059 0.108 0.000 0.896 106 L HN 0.075 nan 8.230 nan 0.000 0.432 107 V N -0.573 119.161 119.914 -0.300 0.000 2.295 107 V HA -0.296 3.824 4.120 0.000 0.000 0.246 107 V C 2.547 178.438 176.094 -0.339 0.000 1.049 107 V CA 2.338 64.427 62.300 -0.352 0.000 1.024 107 V CB -0.710 30.897 31.823 -0.360 0.000 0.648 107 V HN 0.487 nan 8.190 nan 0.000 0.447 108 T N 0.509 114.914 114.554 -0.247 0.000 2.652 108 T HA -0.182 4.168 4.350 0.000 0.000 0.267 108 T C 1.896 176.428 174.700 -0.280 0.000 1.039 108 T CA 1.724 63.699 62.100 -0.209 0.000 1.153 108 T CB -0.346 68.449 68.868 -0.121 0.000 0.863 108 T HN 0.277 nan 8.240 nan 0.000 0.428 109 L N 0.647 121.700 121.223 -0.284 0.000 2.042 109 L HA -0.147 4.193 4.340 0.000 0.000 0.210 109 L C 3.081 179.632 176.870 -0.533 0.000 1.076 109 L CA 1.420 56.083 54.840 -0.295 0.000 0.749 109 L CB -0.798 41.200 42.059 -0.101 0.000 0.893 109 L HN 0.277 nan 8.230 nan 0.000 0.432 110 A N 0.040 122.293 122.820 -0.945 0.000 1.902 110 A HA -0.153 4.167 4.320 0.000 0.000 0.217 110 A C 2.459 179.701 177.584 -0.571 0.000 1.181 110 A CA 1.694 52.990 52.037 -1.235 0.000 0.623 110 A CB -0.621 17.601 19.000 -1.295 0.000 0.818 110 A HN 0.416 nan 8.150 nan 0.000 0.443 111 A N -2.066 120.466 122.820 -0.480 0.000 2.121 111 A HA -0.086 4.234 4.320 0.000 0.000 0.218 111 A C 1.853 179.114 177.584 -0.537 0.000 1.154 111 A CA 1.378 53.143 52.037 -0.454 0.000 0.679 111 A CB -0.567 18.139 19.000 -0.490 0.000 0.795 111 A HN 0.688 nan 8.150 nan 0.000 0.458 112 H N -1.729 117.116 119.070 -0.376 0.000 2.885 112 H HA 0.312 4.868 4.556 0.000 0.000 0.260 112 H C -0.159 175.054 175.328 -0.193 0.000 0.985 112 H CA 0.147 55.994 56.048 -0.334 0.000 1.210 112 H CB 0.463 29.857 29.762 -0.613 0.000 1.466 112 H HN 0.294 nan 8.280 nan 0.000 0.493 113 L N 3.594 124.776 121.223 -0.068 0.000 2.599 113 L HA 0.209 4.549 4.340 0.000 0.000 0.241 113 L C -1.636 175.255 176.870 0.036 0.000 1.207 113 L CA -1.403 53.447 54.840 0.016 0.000 0.987 113 L CB 1.193 43.295 42.059 0.073 0.000 1.318 113 L HN -0.061 nan 8.230 nan 0.000 0.458 114 P HA -0.204 nan 4.420 nan 0.000 0.215 114 P C 1.448 178.788 177.300 0.066 0.000 1.157 114 P CA 1.492 64.608 63.100 0.026 0.000 0.868 114 P CB 0.519 32.216 31.700 -0.006 0.000 0.788 115 A N 0.003 122.856 122.820 0.055 0.000 1.929 115 A HA -0.152 4.168 4.320 0.000 0.000 0.216 115 A C 2.094 179.724 177.584 0.078 0.000 1.176 115 A CA 1.607 53.679 52.037 0.057 0.000 0.628 115 A CB -1.029 17.996 19.000 0.041 0.000 0.816 115 A HN 0.122 nan 8.150 nan 0.000 0.444 116 E N -1.161 119.100 120.200 0.102 0.000 2.230 116 E HA 0.058 4.408 4.350 0.000 0.000 0.192 116 E C 0.446 177.142 176.600 0.159 0.000 0.987 116 E CA 0.104 56.572 56.400 0.115 0.000 0.841 116 E CB -0.233 29.539 29.700 0.120 0.000 0.783 116 E HN 0.514 nan 8.360 nan 0.000 0.481 117 F N 2.919 122.884 119.950 0.024 0.000 2.626 117 F HA 0.031 4.558 4.527 0.000 0.000 0.374 117 F C 0.335 176.164 175.800 0.049 0.000 1.184 117 F CA -0.204 57.813 58.000 0.027 0.000 1.339 117 F CB -0.859 38.133 39.000 -0.014 0.000 1.730 117 F HN -0.178 nan 8.300 nan 0.000 0.650 118 T N 0.355 114.866 114.554 -0.073 0.000 2.816 118 T HA 0.244 4.594 4.350 0.000 0.000 0.282 118 T C -1.504 173.087 174.700 -0.181 0.000 0.993 118 T CA -1.623 60.427 62.100 -0.085 0.000 0.994 118 T CB 1.118 69.966 68.868 -0.033 0.000 1.025 118 T HN 0.045 nan 8.240 nan 0.000 0.529 119 P HA -0.084 nan 4.420 nan 0.000 0.216 119 P C 1.664 178.888 177.300 -0.127 0.000 1.153 119 P CA 1.623 64.653 63.100 -0.115 0.000 0.858 119 P CB -0.354 31.302 31.700 -0.074 0.000 0.789 120 A N -0.744 122.024 122.820 -0.087 0.000 1.902 120 A HA -0.143 4.177 4.320 0.000 0.000 0.217 120 A C 2.360 179.910 177.584 -0.056 0.000 1.181 120 A CA 1.821 53.820 52.037 -0.064 0.000 0.623 120 A CB -1.642 17.335 19.000 -0.039 0.000 0.818 120 A HN 0.052 nan 8.150 nan 0.000 0.443 121 V N -0.509 119.365 119.914 -0.067 0.000 2.379 121 V HA -0.262 3.858 4.120 0.000 0.000 0.245 121 V C 2.396 178.458 176.094 -0.052 0.000 1.044 121 V CA 2.155 64.431 62.300 -0.039 0.000 1.036 121 V CB -1.038 30.775 31.823 -0.017 0.000 0.664 121 V HN 0.860 nan 8.190 nan 0.000 0.453 122 H N 0.405 119.237 119.070 -0.398 0.000 2.319 122 H HA -0.207 4.349 4.556 0.000 0.000 0.299 122 H C 2.256 177.502 175.328 -0.136 0.000 1.092 122 H CA 1.565 57.315 56.048 -0.498 0.000 1.302 122 H CB 0.079 29.375 29.762 -0.777 0.000 1.373 122 H HN 0.410 nan 8.280 nan 0.000 0.497 123 A N 0.176 122.959 122.820 -0.061 0.000 1.902 123 A HA -0.171 4.149 4.320 0.000 0.000 0.217 123 A C 2.597 180.202 177.584 0.034 0.000 1.181 123 A CA 1.759 53.760 52.037 -0.060 0.000 0.623 123 A CB -0.751 18.192 19.000 -0.096 0.000 0.818 123 A HN 0.515 nan 8.150 nan 0.000 0.443 124 S N -0.107 115.620 115.700 0.045 0.000 2.356 124 S HA -0.094 4.376 4.470 0.000 0.000 0.223 124 S C 1.838 176.529 174.600 0.152 0.000 1.032 124 S CA 1.474 59.719 58.200 0.075 0.000 1.005 124 S CB -0.451 62.776 63.200 0.044 0.000 0.867 124 S HN 0.509 nan 8.310 nan 0.000 0.449 125 L N 1.031 122.367 121.223 0.188 0.000 2.056 125 L HA -0.145 4.195 4.340 0.000 0.000 0.207 125 L C 2.407 179.453 176.870 0.294 0.000 1.078 125 L CA 1.389 56.403 54.840 0.290 0.000 0.749 125 L CB -0.582 41.670 42.059 0.321 0.000 0.901 125 L HN 0.262 nan 8.230 nan 0.000 0.433 126 D N 0.268 120.817 120.400 0.248 0.000 2.104 126 D HA -0.199 4.441 4.640 0.000 0.000 0.194 126 D C 2.180 178.556 176.300 0.127 0.000 0.994 126 D CA 1.420 55.538 54.000 0.197 0.000 0.830 126 D CB 0.160 41.074 40.800 0.190 0.000 0.959 126 D HN 0.089 nan 8.370 nan 0.000 0.452 127 K N -0.885 119.585 120.400 0.117 0.000 2.057 127 K HA -0.130 4.190 4.320 0.000 0.000 0.207 127 K C 2.095 178.754 176.600 0.099 0.000 1.049 127 K CA 0.963 57.299 56.287 0.082 0.000 0.931 127 K CB -0.345 32.199 32.500 0.073 0.000 0.714 127 K HN 0.218 nan 8.250 nan 0.000 0.440 128 F N 1.742 121.700 119.950 0.013 0.000 2.146 128 F HA -0.124 4.403 4.527 0.000 0.000 0.298 128 F C 1.643 177.432 175.800 -0.018 0.000 1.096 128 F CA 1.241 59.236 58.000 -0.010 0.000 1.275 128 F CB -0.156 38.837 39.000 -0.012 0.000 1.008 128 F HN -0.119 nan 8.300 nan 0.000 0.480 129 L N -0.068 121.058 121.223 -0.161 0.000 2.156 129 L HA -0.091 4.249 4.340 0.000 0.000 0.208 129 L C 2.776 179.527 176.870 -0.199 0.000 1.095 129 L CA 0.913 55.604 54.840 -0.249 0.000 0.770 129 L CB -1.131 40.919 42.059 -0.015 0.000 0.914 129 L HN 0.256 nan 8.230 nan 0.000 0.439 130 A N -0.469 122.283 122.820 -0.114 0.000 1.930 130 A HA -0.157 4.163 4.320 0.000 0.000 0.217 130 A C 2.506 179.993 177.584 -0.161 0.000 1.175 130 A CA 1.932 53.907 52.037 -0.103 0.000 0.627 130 A CB -0.462 18.506 19.000 -0.052 0.000 0.815 130 A HN 0.364 nan 8.150 nan 0.000 0.443 131 S N -0.373 115.215 115.700 -0.187 0.000 2.368 131 S HA -0.107 4.363 4.470 0.000 0.000 0.224 131 S C 1.870 176.311 174.600 -0.265 0.000 1.029 131 S CA 1.314 59.399 58.200 -0.192 0.000 0.988 131 S CB -0.444 62.674 63.200 -0.136 0.000 0.838 131 S HN 0.324 nan 8.310 nan 0.000 0.462 132 V N 1.890 121.559 119.914 -0.407 0.000 2.343 132 V HA -0.165 3.955 4.120 0.000 0.000 0.247 132 V C 2.447 178.366 176.094 -0.291 0.000 1.051 132 V CA 1.873 63.941 62.300 -0.387 0.000 1.036 132 V CB -0.902 30.592 31.823 -0.549 0.000 0.654 132 V HN 0.431 nan 8.190 nan 0.000 0.451 133 S N -0.445 115.095 115.700 -0.266 0.000 2.370 133 S HA -0.218 4.252 4.470 0.000 0.000 0.226 133 S C 2.078 176.405 174.600 -0.455 0.000 1.033 133 S CA 1.992 60.002 58.200 -0.317 0.000 1.011 133 S CB -0.436 62.660 63.200 -0.174 0.000 0.852 133 S HN 0.683 nan 8.310 nan 0.000 0.457 134 T N 2.069 116.431 114.554 -0.320 0.000 2.708 134 T HA -0.063 4.287 4.350 0.000 0.000 0.266 134 T C 1.951 176.486 174.700 -0.275 0.000 1.037 134 T CA 1.274 63.203 62.100 -0.284 0.000 1.146 134 T CB -0.421 68.334 68.868 -0.189 0.000 0.865 134 T HN 0.183 nan 8.240 nan 0.000 0.435 135 V N 1.602 121.374 119.914 -0.236 0.000 2.261 135 V HA -0.108 4.012 4.120 0.000 0.000 0.246 135 V C 2.508 178.471 176.094 -0.218 0.000 1.047 135 V CA 1.463 63.652 62.300 -0.185 0.000 1.015 135 V CB -0.662 31.073 31.823 -0.146 0.000 0.642 135 V HN 0.451 nan 8.190 nan 0.000 0.446 136 L N 0.684 121.727 121.223 -0.299 0.000 2.265 136 L HA -0.131 4.209 4.340 0.000 0.000 0.215 136 L C 2.233 178.878 176.870 -0.376 0.000 1.117 136 L CA 2.000 56.646 54.840 -0.322 0.000 0.782 136 L CB -0.762 41.056 42.059 -0.403 0.000 0.914 136 L HN 0.627 nan 8.230 nan 0.000 0.441 137 T N -5.463 108.741 114.554 -0.582 0.000 3.134 137 T HA 0.046 4.396 4.350 0.000 0.000 0.260 137 T C 1.629 176.115 174.700 -0.356 0.000 1.027 137 T CA 0.355 61.999 62.100 -0.760 0.000 0.913 137 T CB 0.166 68.278 68.868 -1.260 0.000 1.046 137 T HN 0.293 nan 8.240 nan 0.000 0.553 138 S N 1.721 117.303 115.700 -0.196 0.000 2.474 138 S HA 0.041 4.511 4.470 0.000 0.000 0.235 138 S C 1.462 176.056 174.600 -0.009 0.000 0.997 138 S CA 0.200 58.338 58.200 -0.104 0.000 0.949 138 S CB -0.417 62.726 63.200 -0.095 0.000 0.766 138 S HN 0.588 nan 8.310 nan 0.000 0.517 139 K N -0.479 119.952 120.400 0.053 0.000 2.440 139 K HA 0.290 4.610 4.320 0.000 0.000 0.206 139 K C 0.324 176.989 176.600 0.108 0.000 1.025 139 K CA -0.264 56.066 56.287 0.071 0.000 1.135 139 K CB 0.012 32.534 32.500 0.037 0.000 0.856 139 K HN 0.203 nan 8.250 nan 0.000 0.502 140 Y N 2.027 122.271 120.300 -0.094 0.000 2.224 140 Y HA -0.164 4.386 4.550 0.000 0.000 0.289 140 Y C 1.054 176.949 175.900 -0.008 0.000 1.146 140 Y CA 0.939 58.997 58.100 -0.070 0.000 1.182 140 Y CB 0.100 38.519 38.460 -0.068 0.000 0.983 140 Y HN 0.126 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.590 120.500 0.151 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.157 56.100 0.095 0.000 0.921 141 R CB 0.000 30.350 30.300 0.083 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535