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 1hdb_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 0.000 176.103 176.094 0.015 0.000 1.182 1 V CA 0.000 62.301 62.300 0.002 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 L N 5.078 126.317 121.223 0.027 0.000 2.278 2 L HA 0.512 4.852 4.340 0.000 0.000 0.287 2 L C 0.837 177.723 176.870 0.028 0.000 1.072 2 L CA 0.077 54.943 54.840 0.043 0.000 0.819 2 L CB 1.591 43.697 42.059 0.078 0.000 1.176 2 L HN 0.865 nan 8.230 nan 0.000 0.435 3 S N 3.358 119.070 115.700 0.021 0.000 2.624 3 S HA 0.328 4.798 4.470 0.000 0.000 0.263 3 S C -1.851 172.755 174.600 0.010 0.000 1.287 3 S CA -1.119 57.088 58.200 0.011 0.000 0.990 3 S CB 1.171 64.375 63.200 0.007 0.000 0.950 3 S HN 0.367 nan 8.310 nan 0.000 0.561 4 P HA 0.003 nan 4.420 nan 0.000 0.216 4 P C 1.462 178.761 177.300 -0.001 0.000 1.150 4 P CA 1.810 64.910 63.100 0.002 0.000 0.837 4 P CB -0.222 31.478 31.700 0.000 0.000 0.786 5 A N -0.477 122.343 122.820 -0.000 0.000 2.015 5 A HA -0.183 4.137 4.320 0.000 0.000 0.219 5 A C 1.932 179.515 177.584 -0.001 0.000 1.163 5 A CA 1.731 53.767 52.037 -0.002 0.000 0.646 5 A CB -1.207 17.791 19.000 -0.003 0.000 0.806 5 A HN 0.075 nan 8.150 nan 0.000 0.448 6 D N 0.066 120.469 120.400 0.005 0.000 2.084 6 D HA -0.107 4.533 4.640 0.000 0.000 0.196 6 D C 1.893 178.190 176.300 -0.005 0.000 0.985 6 D CA 1.327 55.334 54.000 0.011 0.000 0.826 6 D CB -0.281 40.538 40.800 0.032 0.000 0.978 6 D HN 0.438 nan 8.370 nan 0.000 0.456 7 K N 0.071 120.467 120.400 -0.006 0.000 2.103 7 K HA -0.089 4.231 4.320 0.000 0.000 0.207 7 K C 2.129 178.704 176.600 -0.043 0.000 1.048 7 K CA 1.256 57.525 56.287 -0.030 0.000 0.930 7 K CB -0.127 32.365 32.500 -0.013 0.000 0.716 7 K HN 0.090 nan 8.250 nan 0.000 0.444 8 T N 1.288 115.829 114.554 -0.023 0.000 2.701 8 T HA -0.102 4.248 4.350 0.000 0.000 0.263 8 T C 1.570 176.263 174.700 -0.011 0.000 1.040 8 T CA 1.288 63.379 62.100 -0.015 0.000 1.147 8 T CB -0.283 68.582 68.868 -0.006 0.000 0.865 8 T HN 0.195 nan 8.240 nan 0.000 0.426 9 N N 1.026 119.720 118.700 -0.009 0.000 2.036 9 N HA -0.091 4.649 4.740 0.000 0.000 0.195 9 N C 2.024 177.535 175.510 0.003 0.000 1.037 9 N CA 0.931 53.983 53.050 0.003 0.000 0.855 9 N CB -0.930 37.559 38.487 0.004 0.000 1.033 9 N HN 0.187 nan 8.380 nan 0.000 0.423 10 V N 1.656 121.540 119.914 -0.049 0.000 2.237 10 V HA -0.236 3.884 4.120 0.000 0.000 0.245 10 V C 2.232 178.287 176.094 -0.064 0.000 1.046 10 V CA 1.641 63.861 62.300 -0.132 0.000 1.007 10 V CB -0.465 31.111 31.823 -0.412 0.000 0.638 10 V HN 0.314 nan 8.190 nan 0.000 0.445 11 K N 0.279 120.636 120.400 -0.071 0.000 2.044 11 K HA -0.221 4.099 4.320 0.000 0.000 0.210 11 K C 2.311 178.945 176.600 0.055 0.000 1.049 11 K CA 1.722 58.006 56.287 -0.004 0.000 0.927 11 K CB -0.575 31.912 32.500 -0.021 0.000 0.713 11 K HN 0.481 nan 8.250 nan 0.000 0.443 12 A N 1.408 124.251 122.820 0.038 0.000 1.883 12 A HA -0.193 4.127 4.320 0.000 0.000 0.217 12 A C 2.386 180.016 177.584 0.077 0.000 1.186 12 A CA 2.164 54.230 52.037 0.048 0.000 0.624 12 A CB -0.870 18.151 19.000 0.034 0.000 0.822 12 A HN 0.379 nan 8.150 nan 0.000 0.444 13 A N -2.127 120.757 122.820 0.108 0.000 1.897 13 A HA -0.138 4.182 4.320 0.000 0.000 0.215 13 A C 2.109 179.797 177.584 0.173 0.000 1.181 13 A CA 1.163 53.288 52.037 0.147 0.000 0.620 13 A CB -0.803 18.315 19.000 0.197 0.000 0.821 13 A HN 0.813 nan 8.150 nan 0.000 0.443 14 W N 0.837 122.138 121.300 0.001 0.000 2.525 14 W HA -0.058 4.602 4.660 -0.000 0.000 0.259 14 W C 1.908 178.436 176.519 0.016 0.000 1.253 14 W CA 0.940 58.291 57.345 0.009 0.000 1.262 14 W CB -0.108 29.324 29.460 -0.047 0.000 1.122 14 W HN 0.422 nan 8.180 nan 0.000 0.607 15 G N 0.782 109.637 108.800 0.091 0.000 2.394 15 G HA2 -0.240 3.720 3.960 0.000 0.000 0.215 15 G HA3 -0.240 3.720 3.960 0.000 0.000 0.215 15 G C 1.598 176.485 174.900 -0.022 0.000 1.165 15 G CA 0.582 45.701 45.100 0.031 0.000 0.784 15 G HN 0.022 nan 8.290 nan 0.000 0.535 16 K N 0.670 121.064 120.400 -0.011 0.000 2.097 16 K HA -0.003 4.317 4.320 0.000 0.000 0.206 16 K C 2.576 179.147 176.600 -0.047 0.000 1.049 16 K CA 0.676 56.957 56.287 -0.009 0.000 0.933 16 K CB -0.975 31.538 32.500 0.021 0.000 0.717 16 K HN 0.274 nan 8.250 nan 0.000 0.442 17 V N 0.779 120.600 119.914 -0.156 0.000 2.231 17 V HA -0.256 3.864 4.120 0.000 0.000 0.248 17 V C 1.944 177.885 176.094 -0.255 0.000 1.054 17 V CA 2.173 64.310 62.300 -0.272 0.000 1.015 17 V CB -1.394 29.997 31.823 -0.720 0.000 0.638 17 V HN 0.627 nan 8.190 nan 0.000 0.444 18 G N -0.081 108.550 108.800 -0.282 0.000 2.596 18 G HA2 -0.324 3.636 3.960 0.000 0.000 0.304 18 G HA3 -0.324 3.636 3.960 0.000 0.000 0.304 18 G C 1.003 175.760 174.900 -0.238 0.000 1.189 18 G CA 0.671 45.663 45.100 -0.179 0.000 0.986 18 G HN 1.347 nan 8.290 nan 0.000 0.548 19 A N -0.559 122.104 122.820 -0.261 0.000 2.238 19 A HA 0.290 4.610 4.320 0.000 0.000 0.208 19 A C 1.620 178.873 177.584 -0.551 0.000 1.177 19 A CA 1.607 53.428 52.037 -0.361 0.000 0.804 19 A CB -0.435 18.358 19.000 -0.345 0.000 0.823 19 A HN 0.714 nan 8.150 nan 0.000 0.482 20 H N -0.895 117.885 119.070 -0.482 0.000 2.539 20 H HA 0.225 4.781 4.556 0.000 0.000 0.267 20 H C 2.275 177.036 175.328 -0.945 0.000 0.982 20 H CA 0.603 56.186 56.048 -0.774 0.000 1.146 20 H CB 0.006 29.029 29.762 -1.231 0.000 1.382 20 H HN 0.557 nan 8.280 nan 0.000 0.577 21 A N 1.314 123.790 122.820 -0.575 0.000 1.903 21 A HA -0.192 4.128 4.320 0.000 0.000 0.219 21 A C 2.786 180.254 177.584 -0.193 0.000 1.191 21 A CA 1.866 53.660 52.037 -0.404 0.000 0.638 21 A CB -1.256 17.593 19.000 -0.252 0.000 0.823 21 A HN 0.465 nan 8.150 nan 0.000 0.451 22 G N -1.054 107.651 108.800 -0.159 0.000 2.442 22 G HA2 -0.272 3.688 3.960 0.000 0.000 0.219 22 G HA3 -0.272 3.688 3.960 0.000 0.000 0.219 22 G C 1.523 176.385 174.900 -0.064 0.000 1.141 22 G CA 1.134 46.189 45.100 -0.075 0.000 0.763 22 G HN 0.671 nan 8.290 nan 0.000 0.554 23 E N -0.821 119.298 120.200 -0.134 0.000 2.107 23 E HA -0.087 4.263 4.350 0.000 0.000 0.191 23 E C 2.092 178.739 176.600 0.079 0.000 0.982 23 E CA 0.428 56.796 56.400 -0.052 0.000 0.809 23 E CB -0.057 29.590 29.700 -0.088 0.000 0.756 23 E HN 0.491 nan 8.360 nan 0.000 0.459 24 Y N -0.041 120.180 120.300 -0.131 0.000 2.293 24 Y HA 0.015 4.565 4.550 0.000 0.000 0.291 24 Y C 2.412 178.287 175.900 -0.042 0.000 1.137 24 Y CA 0.947 58.955 58.100 -0.153 0.000 1.202 24 Y CB -1.198 37.122 38.460 -0.234 0.000 0.990 24 Y HN 0.118 nan 8.280 nan 0.000 0.537 25 G N -0.239 108.645 108.800 0.140 0.000 2.421 25 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 25 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 25 G C 1.961 176.902 174.900 0.069 0.000 1.171 25 G CA 1.232 46.396 45.100 0.107 0.000 0.775 25 G HN 0.442 nan 8.290 nan 0.000 0.543 26 A N 0.529 123.391 122.820 0.070 0.000 1.897 26 A HA 0.037 4.357 4.320 0.000 0.000 0.215 26 A C 2.158 179.790 177.584 0.081 0.000 1.181 26 A CA 1.923 54.005 52.037 0.075 0.000 0.620 26 A CB -0.437 18.606 19.000 0.071 0.000 0.821 26 A HN 0.477 nan 8.150 nan 0.000 0.443 27 E N 0.096 120.352 120.200 0.094 0.000 2.077 27 E HA -0.134 4.216 4.350 0.000 0.000 0.193 27 E C 2.122 178.746 176.600 0.040 0.000 0.989 27 E CA 1.039 57.494 56.400 0.091 0.000 0.800 27 E CB -0.271 29.503 29.700 0.123 0.000 0.746 27 E HN 0.505 nan 8.360 nan 0.000 0.452 28 A N 1.287 124.124 122.820 0.028 0.000 1.908 28 A HA -0.188 4.132 4.320 0.000 0.000 0.218 28 A C 2.234 179.772 177.584 -0.078 0.000 1.181 28 A CA 1.326 53.355 52.037 -0.013 0.000 0.627 28 A CB -0.732 18.278 19.000 0.018 0.000 0.818 28 A HN 0.345 nan 8.150 nan 0.000 0.445 29 L N -1.087 120.076 121.223 -0.101 0.000 2.046 29 L HA -0.208 4.132 4.340 0.000 0.000 0.208 29 L C 2.701 179.350 176.870 -0.369 0.000 1.077 29 L CA 1.892 56.543 54.840 -0.315 0.000 0.747 29 L CB -0.423 41.533 42.059 -0.173 0.000 0.896 29 L HN 0.636 nan 8.230 nan 0.000 0.432 30 E N 0.318 120.493 120.200 -0.041 0.000 2.072 30 E HA -0.227 4.123 4.350 0.000 0.000 0.191 30 E C 2.319 178.937 176.600 0.029 0.000 0.985 30 E CA 1.004 57.464 56.400 0.099 0.000 0.801 30 E CB 0.105 29.894 29.700 0.149 0.000 0.750 30 E HN 0.346 nan 8.360 nan 0.000 0.452 31 R N 0.059 120.548 120.500 -0.019 0.000 2.091 31 R HA -0.159 4.181 4.340 0.000 0.000 0.238 31 R C 2.549 178.834 176.300 -0.025 0.000 1.136 31 R CA 1.812 57.895 56.100 -0.029 0.000 0.959 31 R CB -0.405 29.869 30.300 -0.042 0.000 0.856 31 R HN 0.340 nan 8.270 nan 0.000 0.437 32 M N 0.146 119.703 119.600 -0.072 0.000 2.059 32 M HA -0.173 4.307 4.480 0.000 0.000 0.259 32 M C 1.528 177.850 176.300 0.038 0.000 1.072 32 M CA 1.861 57.154 55.300 -0.011 0.000 1.117 32 M CB -0.066 32.398 32.600 -0.226 0.000 1.320 32 M HN 0.023 nan 8.290 nan 0.000 0.408 33 F N 0.475 120.472 119.950 0.078 0.000 2.216 33 F HA -0.175 4.352 4.527 0.000 0.000 0.300 33 F C 2.029 177.849 175.800 0.033 0.000 1.085 33 F CA 1.117 59.154 58.000 0.061 0.000 1.326 33 F CB -0.959 38.053 39.000 0.020 0.000 1.027 33 F HN 0.168 nan 8.300 nan 0.000 0.497 34 L N -1.286 120.037 121.223 0.167 0.000 2.095 34 L HA -0.112 4.228 4.340 0.000 0.000 0.204 34 L C 2.321 179.154 176.870 -0.062 0.000 1.080 34 L CA 1.193 56.064 54.840 0.051 0.000 0.759 34 L CB -0.801 41.266 42.059 0.012 0.000 0.914 34 L HN 0.005 nan 8.230 nan 0.000 0.439 35 S N -0.596 114.992 115.700 -0.187 0.000 2.414 35 S HA 0.048 4.518 4.470 0.000 0.000 0.227 35 S C 0.360 174.526 174.600 -0.723 0.000 1.022 35 S CA 0.677 58.549 58.200 -0.546 0.000 0.958 35 S CB 0.006 62.710 63.200 -0.827 0.000 0.797 35 S HN 0.161 nan 8.310 nan 0.000 0.493 36 F N 1.267 121.269 119.950 0.087 0.000 2.449 36 F HA 0.416 4.942 4.527 -0.000 0.000 0.344 36 F C -2.268 173.611 175.800 0.131 0.000 1.180 36 F CA -2.777 55.279 58.000 0.095 0.000 1.209 36 F CB 0.896 39.946 39.000 0.084 0.000 1.440 36 F HN -0.066 nan 8.300 nan 0.000 0.526 37 P HA -0.204 nan 4.420 nan 0.000 0.218 37 P C 1.854 179.275 177.300 0.202 0.000 1.146 37 P CA 1.820 65.031 63.100 0.184 0.000 0.813 37 P CB -0.129 31.636 31.700 0.108 0.000 0.778 38 T N -3.394 111.285 114.554 0.208 0.000 2.833 38 T HA -0.169 4.181 4.350 0.000 0.000 0.269 38 T C 1.741 176.580 174.700 0.232 0.000 1.054 38 T CA 2.008 64.213 62.100 0.174 0.000 1.135 38 T CB -1.877 67.079 68.868 0.147 0.000 0.869 38 T HN 0.252 nan 8.240 nan 0.000 0.466 39 T N 0.084 114.841 114.554 0.339 0.000 2.946 39 T HA -0.021 4.329 4.350 0.000 0.000 0.271 39 T C 1.748 176.819 174.700 0.618 0.000 1.104 39 T CA 0.903 63.294 62.100 0.486 0.000 1.114 39 T CB -0.555 68.552 68.868 0.399 0.000 0.867 39 T HN 0.519 nan 8.240 nan 0.000 0.513 40 K N 1.150 121.815 120.400 0.442 0.000 2.366 40 K HA -0.013 4.307 4.320 0.000 0.000 0.198 40 K C 2.627 179.334 176.600 0.179 0.000 1.044 40 K CA 1.357 57.814 56.287 0.284 0.000 0.973 40 K CB -0.355 32.182 32.500 0.062 0.000 0.767 40 K HN 0.665 nan 8.250 nan 0.000 0.475 41 T N -1.571 113.025 114.554 0.070 0.000 2.977 41 T HA -0.161 4.189 4.350 0.000 0.000 0.271 41 T C 1.406 175.956 174.700 -0.250 0.000 1.105 41 T CA 0.937 62.956 62.100 -0.135 0.000 1.116 41 T CB -0.298 68.420 68.868 -0.251 0.000 0.878 41 T HN 0.192 nan 8.240 nan 0.000 0.509 42 Y N -0.119 120.179 120.300 -0.004 0.000 2.482 42 Y HA 0.428 4.978 4.550 -0.000 0.000 0.270 42 Y C 0.359 175.906 175.900 -0.589 0.000 1.152 42 Y CA -0.874 57.053 58.100 -0.287 0.000 1.292 42 Y CB 0.189 38.399 38.460 -0.417 0.000 1.070 42 Y HN 0.249 nan 8.280 nan 0.000 0.528 43 F N 0.575 120.540 119.950 0.025 0.000 2.679 43 F HA 0.349 4.876 4.527 -0.000 0.000 0.354 43 F C -1.820 173.936 175.800 -0.072 0.000 1.423 43 F CA -2.364 55.516 58.000 -0.200 0.000 1.141 43 F CB 0.602 39.256 39.000 -0.576 0.000 1.168 43 F HN -0.120 nan 8.300 nan 0.000 0.530 44 P HA -0.162 nan 4.420 nan 0.000 0.230 44 P C 0.965 178.407 177.300 0.236 0.000 1.158 44 P CA 1.459 64.657 63.100 0.163 0.000 0.769 44 P CB -0.072 31.679 31.700 0.086 0.000 0.807 45 H N -3.116 116.017 119.070 0.105 0.000 2.553 45 H HA 0.234 4.790 4.556 0.000 0.000 0.265 45 H C 0.254 175.777 175.328 0.324 0.000 0.964 45 H CA -0.683 55.470 56.048 0.176 0.000 1.156 45 H CB -0.770 29.094 29.762 0.170 0.000 1.411 45 H HN -0.000 nan 8.280 nan 0.000 0.558 46 F N 2.083 121.878 119.950 -0.258 0.000 2.440 46 F HA 0.265 4.792 4.527 0.000 0.000 0.328 46 F C 0.359 176.081 175.800 -0.129 0.000 1.070 46 F CA -1.913 55.958 58.000 -0.216 0.000 1.011 46 F CB 1.307 40.156 39.000 -0.251 0.000 1.226 46 F HN -0.009 nan 8.300 nan 0.000 0.491 47 D N 1.844 122.255 120.400 0.018 0.000 2.280 47 D HA 0.259 4.899 4.640 0.000 0.000 0.243 47 D C 0.054 176.342 176.300 -0.019 0.000 1.129 47 D CA 0.050 54.041 54.000 -0.016 0.000 0.848 47 D CB 0.544 41.318 40.800 -0.043 0.000 1.107 47 D HN 0.464 nan 8.370 nan 0.000 0.471 48 L N 2.378 123.573 121.223 -0.046 0.000 2.700 48 L HA 0.206 4.546 4.340 0.000 0.000 0.234 48 L C 0.570 177.434 176.870 -0.011 0.000 1.156 48 L CA -0.341 54.443 54.840 -0.094 0.000 0.946 48 L CB -0.127 41.748 42.059 -0.307 0.000 1.216 48 L HN 0.229 nan 8.230 nan 0.000 0.493 49 S N -1.153 114.552 115.700 0.008 0.000 2.584 49 S HA 0.042 4.512 4.470 0.000 0.000 0.270 49 S C 0.024 174.672 174.600 0.080 0.000 1.346 49 S CA -0.372 57.855 58.200 0.045 0.000 1.018 49 S CB 0.467 63.682 63.200 0.024 0.000 0.899 49 S HN 0.259 nan 8.310 nan 0.000 0.542 50 H N 0.305 119.390 119.070 0.025 0.000 2.964 50 H HA 0.383 4.939 4.556 0.000 0.000 0.328 50 H C 1.331 176.672 175.328 0.022 0.000 1.030 50 H CA 1.216 57.284 56.048 0.032 0.000 1.445 50 H CB -0.282 29.496 29.762 0.027 0.000 1.449 50 H HN 0.832 nan 8.280 nan 0.000 0.581 51 G N 3.060 111.562 108.800 -0.497 0.000 2.176 51 G HA2 -0.308 3.652 3.960 0.000 0.000 0.253 51 G HA3 -0.308 3.652 3.960 0.000 0.000 0.253 51 G C 0.516 175.325 174.900 -0.152 0.000 0.979 51 G CA 0.379 45.266 45.100 -0.356 0.000 0.641 51 G HN 0.907 nan 8.290 nan 0.000 0.530 52 S N 0.467 116.113 115.700 -0.091 0.000 2.563 52 S HA 0.489 4.959 4.470 0.000 0.000 0.294 52 S C 1.847 176.407 174.600 -0.067 0.000 1.279 52 S CA 0.788 58.948 58.200 -0.066 0.000 1.069 52 S CB 0.874 64.052 63.200 -0.038 0.000 0.828 52 S HN 1.632 nan 8.310 nan 0.000 0.497 53 A N 4.667 127.434 122.820 -0.088 0.000 1.968 53 A HA -0.056 4.264 4.320 0.000 0.000 0.217 53 A C 2.101 179.615 177.584 -0.116 0.000 1.169 53 A CA 1.301 53.288 52.037 -0.085 0.000 0.638 53 A CB -0.566 18.384 19.000 -0.083 0.000 0.812 53 A HN 0.942 nan 8.150 nan 0.000 0.446 54 Q N -0.464 119.203 119.800 -0.221 0.000 2.050 54 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 54 Q C 2.122 177.981 176.000 -0.236 0.000 0.980 54 Q CA 1.737 57.249 55.803 -0.486 0.000 0.840 54 Q CB -0.364 27.779 28.738 -0.993 0.000 0.898 54 Q HN 0.475 nan 8.270 nan 0.000 0.424 55 V N 1.200 121.112 119.914 -0.004 0.000 2.295 55 V HA -0.273 3.847 4.120 0.000 0.000 0.246 55 V C 2.127 178.323 176.094 0.169 0.000 1.049 55 V CA 1.751 64.188 62.300 0.228 0.000 1.024 55 V CB -0.437 31.511 31.823 0.208 0.000 0.648 55 V HN 0.297 nan 8.190 nan 0.000 0.447 56 K N 0.028 120.467 120.400 0.066 0.000 2.009 56 K HA -0.158 4.162 4.320 0.000 0.000 0.210 56 K C 2.263 178.897 176.600 0.056 0.000 1.049 56 K CA 1.650 57.964 56.287 0.044 0.000 0.929 56 K CB -0.799 31.701 32.500 0.001 0.000 0.714 56 K HN 0.554 nan 8.250 nan 0.000 0.440 57 G N 0.276 109.105 108.800 0.049 0.000 2.446 57 G HA2 -0.318 3.642 3.960 0.000 0.000 0.217 57 G HA3 -0.318 3.642 3.960 0.000 0.000 0.217 57 G C 1.351 176.340 174.900 0.147 0.000 1.168 57 G CA 1.465 46.605 45.100 0.067 0.000 0.771 57 G HN 0.387 nan 8.290 nan 0.000 0.551 58 H N 0.689 119.862 119.070 0.171 0.000 2.395 58 H HA 0.070 4.626 4.556 -0.000 0.000 0.299 58 H C 2.657 178.094 175.328 0.180 0.000 1.070 58 H CA 1.605 57.808 56.048 0.260 0.000 1.356 58 H CB -0.536 29.510 29.762 0.474 0.000 1.401 58 H HN 0.225 nan 8.280 nan 0.000 0.524 59 G N 0.286 109.123 108.800 0.061 0.000 2.442 59 G HA2 -0.347 3.613 3.960 0.000 0.000 0.219 59 G HA3 -0.347 3.613 3.960 0.000 0.000 0.219 59 G C 1.760 176.652 174.900 -0.013 0.000 1.141 59 G CA 1.086 46.186 45.100 0.000 0.000 0.763 59 G HN 0.425 nan 8.290 nan 0.000 0.554 60 K N 0.771 121.175 120.400 0.007 0.000 2.057 60 K HA 0.020 4.340 4.320 0.000 0.000 0.206 60 K C 2.384 178.996 176.600 0.019 0.000 1.050 60 K CA 1.386 57.681 56.287 0.013 0.000 0.935 60 K CB -0.259 32.250 32.500 0.014 0.000 0.715 60 K HN 0.246 nan 8.250 nan 0.000 0.439 61 K N -0.013 120.389 120.400 0.004 0.000 2.032 61 K HA -0.127 4.193 4.320 0.000 0.000 0.209 61 K C 2.016 178.621 176.600 0.008 0.000 1.048 61 K CA 1.674 57.971 56.287 0.018 0.000 0.927 61 K CB -0.344 32.180 32.500 0.039 0.000 0.712 61 K HN -0.028 nan 8.250 nan 0.000 0.441 62 V N 1.413 121.277 119.914 -0.083 0.000 2.252 62 V HA -0.318 3.803 4.120 0.000 0.000 0.249 62 V C 2.377 178.521 176.094 0.083 0.000 1.056 62 V CA 2.215 64.500 62.300 -0.025 0.000 1.022 62 V CB -0.757 31.016 31.823 -0.084 0.000 0.641 62 V HN 0.427 nan 8.190 nan 0.000 0.445 63 A N -0.449 122.439 122.820 0.114 0.000 1.940 63 A HA -0.262 4.058 4.320 0.000 0.000 0.219 63 A C 1.970 179.717 177.584 0.272 0.000 1.176 63 A CA 2.103 54.289 52.037 0.249 0.000 0.631 63 A CB -0.624 18.492 19.000 0.194 0.000 0.814 63 A HN 0.575 nan 8.150 nan 0.000 0.446 64 D N -0.088 120.410 120.400 0.164 0.000 2.144 64 D HA 0.010 4.650 4.640 0.000 0.000 0.200 64 D C 2.243 178.623 176.300 0.135 0.000 0.978 64 D CA 1.356 55.444 54.000 0.148 0.000 0.833 64 D CB -0.402 40.456 40.800 0.095 0.000 0.961 64 D HN 0.414 nan 8.370 nan 0.000 0.470 65 A N 0.616 123.500 122.820 0.108 0.000 1.902 65 A HA -0.126 4.194 4.320 0.000 0.000 0.217 65 A C 2.351 179.971 177.584 0.061 0.000 1.181 65 A CA 0.966 53.051 52.037 0.081 0.000 0.623 65 A CB -0.743 18.306 19.000 0.081 0.000 0.818 65 A HN 0.213 nan 8.150 nan 0.000 0.443 66 L N -1.002 120.251 121.223 0.049 0.000 2.109 66 L HA -0.118 4.222 4.340 0.000 0.000 0.207 66 L C 2.733 179.515 176.870 -0.146 0.000 1.086 66 L CA 1.571 56.367 54.840 -0.073 0.000 0.760 66 L CB -0.802 41.151 42.059 -0.176 0.000 0.910 66 L HN 0.318 nan 8.230 nan 0.000 0.437 67 T N -0.553 114.057 114.554 0.093 0.000 2.788 67 T HA -0.182 4.168 4.350 0.000 0.000 0.268 67 T C 1.750 176.525 174.700 0.126 0.000 1.044 67 T CA 1.582 63.814 62.100 0.221 0.000 1.139 67 T CB -0.287 68.817 68.868 0.394 0.000 0.867 67 T HN 0.252 nan 8.240 nan 0.000 0.454 68 N N 1.474 120.253 118.700 0.131 0.000 2.120 68 N HA -0.025 4.715 4.740 0.000 0.000 0.188 68 N C 1.937 177.566 175.510 0.199 0.000 1.024 68 N CA 1.557 54.706 53.050 0.165 0.000 0.852 68 N CB -0.511 38.032 38.487 0.092 0.000 1.003 68 N HN 0.377 nan 8.380 nan 0.000 0.424 69 A N -0.017 122.872 122.820 0.115 0.000 1.933 69 A HA -0.050 4.270 4.320 0.000 0.000 0.218 69 A C 2.422 180.126 177.584 0.199 0.000 1.175 69 A CA 1.558 53.687 52.037 0.153 0.000 0.628 69 A CB -0.743 18.328 19.000 0.118 0.000 0.814 69 A HN 0.166 nan 8.150 nan 0.000 0.444 70 V N -0.264 119.680 119.914 0.050 0.000 2.515 70 V HA -0.191 3.929 4.120 0.000 0.000 0.250 70 V C 2.963 179.036 176.094 -0.035 0.000 1.058 70 V CA 1.727 63.956 62.300 -0.119 0.000 1.064 70 V CB -1.144 30.474 31.823 -0.341 0.000 0.675 70 V HN 0.596 nan 8.190 nan 0.000 0.461 71 A N -1.043 121.792 122.820 0.024 0.000 1.930 71 A HA -0.146 4.174 4.320 0.000 0.000 0.217 71 A C 1.654 179.035 177.584 -0.339 0.000 1.175 71 A CA 1.131 53.103 52.037 -0.108 0.000 0.627 71 A CB -0.461 18.497 19.000 -0.069 0.000 0.815 71 A HN 0.698 nan 8.150 nan 0.000 0.443 72 H N -0.846 118.240 119.070 0.026 0.000 2.539 72 H HA 0.226 4.782 4.556 -0.000 0.000 0.293 72 H C 1.212 176.563 175.328 0.040 0.000 1.156 72 H CA 0.097 56.162 56.048 0.028 0.000 1.012 72 H CB 0.300 30.078 29.762 0.027 0.000 1.600 72 H HN 0.236 nan 8.280 nan 0.000 0.538 73 V N 0.736 120.702 119.914 0.087 0.000 2.688 73 V HA -0.204 3.916 4.120 0.000 0.000 0.256 73 V C 1.090 177.237 176.094 0.088 0.000 1.084 73 V CA 1.938 64.304 62.300 0.110 0.000 1.103 73 V CB 0.072 31.934 31.823 0.066 0.000 0.688 73 V HN 0.434 nan 8.190 nan 0.000 0.480 74 D N -0.795 119.643 120.400 0.062 0.000 2.349 74 D HA 0.074 4.714 4.640 0.000 0.000 0.214 74 D C 0.607 176.939 176.300 0.054 0.000 1.063 74 D CA 0.575 54.603 54.000 0.048 0.000 0.847 74 D CB 0.440 41.258 40.800 0.029 0.000 0.933 74 D HN 0.576 nan 8.370 nan 0.000 0.513 75 D N -0.376 120.072 120.400 0.081 0.000 2.837 75 D HA 0.164 4.804 4.640 0.000 0.000 0.340 75 D C 1.552 177.892 176.300 0.067 0.000 1.451 75 D CA -0.076 53.969 54.000 0.074 0.000 0.798 75 D CB 0.164 41.026 40.800 0.102 0.000 1.169 75 D HN -0.202 nan 8.370 nan 0.000 0.449 76 M N 0.274 119.908 119.600 0.056 0.000 2.106 76 M HA -0.089 4.391 4.480 0.000 0.000 0.259 76 M C -0.817 175.474 176.300 -0.016 0.000 1.068 76 M CA 1.871 57.186 55.300 0.025 0.000 1.100 76 M CB -1.050 31.552 32.600 0.004 0.000 1.351 76 M HN 0.129 nan 8.290 nan 0.000 0.404 77 P HA -0.112 nan 4.420 nan 0.000 0.220 77 P C 0.741 178.026 177.300 -0.024 0.000 1.148 77 P CA 1.330 64.412 63.100 -0.030 0.000 0.803 77 P CB -0.181 31.503 31.700 -0.027 0.000 0.782 78 N N -0.394 118.294 118.700 -0.019 0.000 2.251 78 N HA -0.029 4.711 4.740 0.000 0.000 0.181 78 N C 1.674 177.148 175.510 -0.059 0.000 1.019 78 N CA 1.093 54.127 53.050 -0.027 0.000 0.862 78 N CB -0.772 37.707 38.487 -0.014 0.000 0.992 78 N HN -0.106 nan 8.380 nan 0.000 0.429 79 A N 0.587 123.351 122.820 -0.093 0.000 1.883 79 A HA -0.046 4.274 4.320 0.000 0.000 0.217 79 A C 1.845 179.376 177.584 -0.089 0.000 1.186 79 A CA 1.155 53.089 52.037 -0.171 0.000 0.624 79 A CB -0.769 18.091 19.000 -0.232 0.000 0.822 79 A HN 0.364 nan 8.150 nan 0.000 0.444 80 L N -0.572 120.619 121.223 -0.054 0.000 2.611 80 L HA 0.085 4.425 4.340 0.000 0.000 0.229 80 L C 2.248 179.110 176.870 -0.012 0.000 1.137 80 L CA 0.277 55.098 54.840 -0.031 0.000 0.901 80 L CB -0.219 41.812 42.059 -0.047 0.000 1.098 80 L HN 0.348 nan 8.230 nan 0.000 0.456 81 S N 1.119 116.812 115.700 -0.012 0.000 2.381 81 S HA -0.315 4.155 4.470 0.000 0.000 0.230 81 S C 2.164 176.783 174.600 0.033 0.000 1.052 81 S CA 2.040 60.243 58.200 0.006 0.000 1.068 81 S CB 0.032 63.233 63.200 0.002 0.000 0.918 81 S HN 0.592 nan 8.310 nan 0.000 0.448 82 A N 0.328 123.171 122.820 0.037 0.000 1.968 82 A HA 0.169 4.489 4.320 0.000 0.000 0.217 82 A C 2.146 179.787 177.584 0.095 0.000 1.169 82 A CA 0.817 52.889 52.037 0.059 0.000 0.638 82 A CB -0.448 18.579 19.000 0.046 0.000 0.812 82 A HN 0.537 nan 8.150 nan 0.000 0.446 83 L N 0.266 121.551 121.223 0.104 0.000 2.072 83 L HA -0.142 4.198 4.340 0.000 0.000 0.205 83 L C 3.038 180.052 176.870 0.241 0.000 1.079 83 L CA 1.598 56.556 54.840 0.197 0.000 0.752 83 L CB -0.355 41.799 42.059 0.158 0.000 0.906 83 L HN 0.625 nan 8.230 nan 0.000 0.436 84 S N -0.988 114.768 115.700 0.094 0.000 2.383 84 S HA -0.171 4.299 4.470 0.000 0.000 0.227 84 S C 1.466 176.113 174.600 0.079 0.000 1.026 84 S CA 1.154 59.387 58.200 0.055 0.000 0.981 84 S CB -0.420 62.771 63.200 -0.015 0.000 0.818 84 S HN 0.373 nan 8.310 nan 0.000 0.472 85 D N 1.778 122.232 120.400 0.091 0.000 2.144 85 D HA -0.029 4.611 4.640 0.000 0.000 0.199 85 D C 1.881 178.233 176.300 0.087 0.000 0.984 85 D CA 0.807 54.878 54.000 0.118 0.000 0.834 85 D CB -0.590 40.316 40.800 0.176 0.000 0.955 85 D HN 0.385 nan 8.370 nan 0.000 0.465 86 L N 0.611 121.900 121.223 0.110 0.000 1.994 86 L HA -0.168 4.172 4.340 0.000 0.000 0.208 86 L C 1.970 178.849 176.870 0.015 0.000 1.071 86 L CA 1.981 56.860 54.840 0.065 0.000 0.745 86 L CB -0.699 41.405 42.059 0.075 0.000 0.892 86 L HN 0.001 nan 8.230 nan 0.000 0.431 87 H N -0.736 118.335 119.070 0.001 0.000 2.428 87 H HA 0.139 4.695 4.556 0.000 0.000 0.296 87 H C 2.112 177.281 175.328 -0.264 0.000 1.062 87 H CA 1.187 57.243 56.048 0.013 0.000 1.350 87 H CB -0.372 29.538 29.762 0.246 0.000 1.403 87 H HN 0.495 nan 8.280 nan 0.000 0.533 88 A N 0.083 122.723 122.820 -0.300 0.000 1.897 88 A HA -0.135 4.185 4.320 0.000 0.000 0.215 88 A C 1.433 178.505 177.584 -0.853 0.000 1.181 88 A CA 1.562 53.062 52.037 -0.896 0.000 0.620 88 A CB -0.370 18.231 19.000 -0.664 0.000 0.821 88 A HN 0.533 nan 8.150 nan 0.000 0.443 89 H N -2.360 116.619 119.070 -0.152 0.000 2.639 89 H HA 0.240 4.796 4.556 0.000 0.000 0.267 89 H C 1.884 177.154 175.328 -0.096 0.000 0.958 89 H CA 1.105 57.085 56.048 -0.112 0.000 1.221 89 H CB 0.520 30.244 29.762 -0.063 0.000 1.446 89 H HN 0.479 nan 8.280 nan 0.000 0.512 90 K N 0.365 120.742 120.400 -0.038 0.000 2.363 90 K HA 0.150 4.470 4.320 0.000 0.000 0.215 90 K C 1.521 178.072 176.600 -0.081 0.000 1.179 90 K CA 0.098 56.358 56.287 -0.045 0.000 0.856 90 K CB 0.294 32.774 32.500 -0.034 0.000 1.371 90 K HN 0.033 nan 8.250 nan 0.000 0.455 91 L N 1.156 122.311 121.223 -0.113 0.000 2.005 91 L HA 0.006 4.346 4.340 0.000 0.000 0.207 91 L C 0.352 177.185 176.870 -0.062 0.000 1.072 91 L CA 1.002 55.769 54.840 -0.123 0.000 0.744 91 L CB -0.443 41.487 42.059 -0.216 0.000 0.895 91 L HN 0.307 nan 8.230 nan 0.000 0.433 92 R N -0.170 120.269 120.500 -0.101 0.000 3.205 92 R HA -0.128 4.212 4.340 0.000 0.000 0.249 92 R C -0.823 175.521 176.300 0.074 0.000 0.937 92 R CA -0.218 55.813 56.100 -0.114 0.000 0.641 92 R CB -2.033 28.207 30.300 -0.100 0.000 1.114 92 R HN 0.102 nan 8.270 nan 0.000 0.451 93 V N 1.355 121.322 119.914 0.088 0.000 2.488 93 V HA 0.024 4.144 4.120 0.000 0.000 0.277 93 V C 1.163 177.426 176.094 0.282 0.000 1.046 93 V CA -0.285 61.934 62.300 -0.134 0.000 0.986 93 V CB 1.316 32.945 31.823 -0.324 0.000 0.989 93 V HN 0.251 nan 8.190 nan 0.000 0.475 94 D N 7.139 127.704 120.400 0.276 0.000 2.493 94 D HA 0.014 4.654 4.640 0.000 0.000 0.240 94 D C -1.410 175.048 176.300 0.264 0.000 1.142 94 D CA -1.089 53.090 54.000 0.299 0.000 0.872 94 D CB 1.854 42.813 40.800 0.264 0.000 1.173 94 D HN 0.263 nan 8.370 nan 0.000 0.467 95 P HA -0.212 nan 4.420 nan 0.000 0.217 95 P C 1.626 179.023 177.300 0.161 0.000 1.151 95 P CA 1.301 64.439 63.100 0.063 0.000 0.849 95 P CB -0.095 31.481 31.700 -0.205 0.000 0.787 96 V N -1.991 117.981 119.914 0.096 0.000 2.453 96 V HA -0.289 3.831 4.120 0.000 0.000 0.252 96 V C 1.909 178.031 176.094 0.046 0.000 1.068 96 V CA 2.141 64.473 62.300 0.054 0.000 1.070 96 V CB -1.699 30.143 31.823 0.032 0.000 0.664 96 V HN 0.110 nan 8.190 nan 0.000 0.461 97 N N 0.394 119.127 118.700 0.054 0.000 2.289 97 N HA -0.091 4.649 4.740 0.000 0.000 0.184 97 N C 1.619 177.018 175.510 -0.185 0.000 1.016 97 N CA 1.872 54.869 53.050 -0.088 0.000 0.872 97 N CB -0.389 38.015 38.487 -0.139 0.000 0.973 97 N HN 0.605 nan 8.380 nan 0.000 0.433 98 F N 1.839 121.734 119.950 -0.091 0.000 2.269 98 F HA -0.123 4.404 4.527 -0.000 0.000 0.301 98 F C 2.404 178.152 175.800 -0.087 0.000 1.082 98 F CA 0.878 58.820 58.000 -0.097 0.000 1.360 98 F CB -0.283 38.632 39.000 -0.142 0.000 1.041 98 F HN 0.053 nan 8.300 nan 0.000 0.512 99 K N 1.182 121.618 120.400 0.061 0.000 2.103 99 K HA -0.088 4.232 4.320 0.000 0.000 0.204 99 K C 1.565 178.130 176.600 -0.058 0.000 1.052 99 K CA 1.563 57.848 56.287 -0.004 0.000 0.945 99 K CB -0.739 31.739 32.500 -0.035 0.000 0.722 99 K HN 0.324 nan 8.250 nan 0.000 0.443 100 L N 0.223 121.354 121.223 -0.153 0.000 2.109 100 L HA -0.017 4.323 4.340 0.000 0.000 0.207 100 L C 2.341 179.170 176.870 -0.069 0.000 1.086 100 L CA 0.446 55.117 54.840 -0.283 0.000 0.760 100 L CB -0.633 41.117 42.059 -0.514 0.000 0.910 100 L HN 0.191 nan 8.230 nan 0.000 0.437 101 L N -0.394 120.788 121.223 -0.067 0.000 2.056 101 L HA -0.110 4.230 4.340 0.000 0.000 0.207 101 L C 2.570 179.453 176.870 0.021 0.000 1.078 101 L CA 1.683 56.499 54.840 -0.039 0.000 0.749 101 L CB -0.646 41.355 42.059 -0.097 0.000 0.901 101 L HN 0.071 nan 8.230 nan 0.000 0.433 102 S N -0.894 114.832 115.700 0.043 0.000 2.359 102 S HA -0.320 4.150 4.470 0.000 0.000 0.223 102 S C 1.975 176.647 174.600 0.121 0.000 1.039 102 S CA 1.692 59.941 58.200 0.081 0.000 1.042 102 S CB -0.744 62.502 63.200 0.077 0.000 0.915 102 S HN 0.782 nan 8.310 nan 0.000 0.439 103 H N 0.608 119.705 119.070 0.046 0.000 2.352 103 H HA -0.095 4.461 4.556 0.000 0.000 0.299 103 H C 2.158 177.539 175.328 0.089 0.000 1.097 103 H CA 1.778 57.875 56.048 0.081 0.000 1.311 103 H CB -0.811 28.997 29.762 0.077 0.000 1.377 103 H HN 0.390 nan 8.280 nan 0.000 0.504 104 C N -0.146 119.116 119.300 -0.063 0.000 2.425 104 C HA -0.075 4.385 4.460 0.000 0.000 0.277 104 C C 2.798 177.735 174.990 -0.089 0.000 1.280 104 C CA 0.602 59.559 59.018 -0.101 0.000 1.744 104 C CB -1.170 26.580 27.740 0.016 0.000 1.989 104 C HN 0.538 nan 8.230 nan 0.000 0.491 105 L N 0.192 121.406 121.223 -0.016 0.000 2.012 105 L HA -0.105 4.235 4.340 0.000 0.000 0.210 105 L C 2.335 179.211 176.870 0.010 0.000 1.073 105 L CA 1.733 56.599 54.840 0.044 0.000 0.748 105 L CB -1.280 40.847 42.059 0.112 0.000 0.891 105 L HN 0.179 nan 8.230 nan 0.000 0.431 106 L N -1.427 119.795 121.223 -0.003 0.000 1.989 106 L HA -0.214 4.126 4.340 0.000 0.000 0.211 106 L C 2.536 179.239 176.870 -0.277 0.000 1.071 106 L CA 1.432 56.248 54.840 -0.039 0.000 0.749 106 L CB -0.933 41.170 42.059 0.074 0.000 0.890 106 L HN 0.044 nan 8.230 nan 0.000 0.431 107 V N -1.053 118.676 119.914 -0.308 0.000 2.343 107 V HA -0.315 3.805 4.120 0.000 0.000 0.247 107 V C 2.401 178.305 176.094 -0.317 0.000 1.051 107 V CA 2.138 64.230 62.300 -0.347 0.000 1.036 107 V CB -1.042 30.578 31.823 -0.340 0.000 0.654 107 V HN 0.532 nan 8.190 nan 0.000 0.451 108 T N 0.610 115.031 114.554 -0.221 0.000 2.720 108 T HA -0.152 4.198 4.350 0.000 0.000 0.268 108 T C 1.861 176.415 174.700 -0.244 0.000 1.037 108 T CA 1.586 63.587 62.100 -0.164 0.000 1.144 108 T CB -0.297 68.525 68.868 -0.076 0.000 0.864 108 T HN 0.326 nan 8.240 nan 0.000 0.444 109 L N 0.791 121.836 121.223 -0.297 0.000 2.027 109 L HA -0.052 4.288 4.340 0.000 0.000 0.206 109 L C 3.177 179.715 176.870 -0.552 0.000 1.074 109 L CA 1.255 55.896 54.840 -0.332 0.000 0.745 109 L CB -0.889 41.090 42.059 -0.133 0.000 0.898 109 L HN 0.244 nan 8.230 nan 0.000 0.433 110 A N 0.366 122.610 122.820 -0.960 0.000 1.917 110 A HA -0.243 4.078 4.320 0.000 0.000 0.219 110 A C 2.474 179.747 177.584 -0.518 0.000 1.182 110 A CA 2.078 53.437 52.037 -1.130 0.000 0.633 110 A CB -0.770 17.604 19.000 -1.044 0.000 0.819 110 A HN 0.434 nan 8.150 nan 0.000 0.448 111 A N -2.074 120.473 122.820 -0.455 0.000 2.066 111 A HA -0.095 4.225 4.320 0.000 0.000 0.218 111 A C 1.930 179.186 177.584 -0.546 0.000 1.157 111 A CA 1.389 53.163 52.037 -0.439 0.000 0.670 111 A CB -0.625 18.104 19.000 -0.453 0.000 0.804 111 A HN 0.710 nan 8.150 nan 0.000 0.453 112 H N -1.433 117.414 119.070 -0.372 0.000 2.604 112 H HA 0.282 4.838 4.556 0.000 0.000 0.273 112 H C -0.096 175.092 175.328 -0.233 0.000 0.971 112 H CA 0.389 56.215 56.048 -0.370 0.000 1.249 112 H CB 0.332 29.653 29.762 -0.735 0.000 1.449 112 H HN 0.317 nan 8.280 nan 0.000 0.512 113 L N 3.687 124.849 121.223 -0.102 0.000 2.599 113 L HA 0.209 4.549 4.340 0.000 0.000 0.241 113 L C -1.542 175.331 176.870 0.005 0.000 1.207 113 L CA -1.416 53.412 54.840 -0.021 0.000 0.987 113 L CB 1.355 43.437 42.059 0.039 0.000 1.318 113 L HN -0.052 nan 8.230 nan 0.000 0.458 114 P HA -0.197 nan 4.420 nan 0.000 0.216 114 P C 1.232 178.559 177.300 0.044 0.000 1.150 114 P CA 1.384 64.487 63.100 0.005 0.000 0.837 114 P CB 0.598 32.284 31.700 -0.023 0.000 0.786 115 A N 0.601 123.445 122.820 0.040 0.000 1.943 115 A HA -0.051 4.269 4.320 0.000 0.000 0.213 115 A C 2.049 179.671 177.584 0.063 0.000 1.181 115 A CA 0.769 52.832 52.037 0.043 0.000 0.653 115 A CB -0.524 18.493 19.000 0.027 0.000 0.833 115 A HN 0.141 nan 8.150 nan 0.000 0.451 116 E N -0.695 119.554 120.200 0.082 0.000 2.371 116 E HA -0.024 4.326 4.350 0.000 0.000 0.194 116 E C 0.244 176.933 176.600 0.149 0.000 1.012 116 E CA 0.084 56.543 56.400 0.098 0.000 0.860 116 E CB -0.535 29.222 29.700 0.094 0.000 0.811 116 E HN 0.491 nan 8.360 nan 0.000 0.502 117 F N 3.240 123.195 119.950 0.008 0.000 2.705 117 F HA 0.147 4.674 4.527 0.000 0.000 0.355 117 F C 0.189 176.011 175.800 0.036 0.000 1.172 117 F CA -0.077 57.929 58.000 0.010 0.000 1.332 117 F CB -0.315 38.664 39.000 -0.034 0.000 1.621 117 F HN -0.302 nan 8.300 nan 0.000 0.605 118 T N 2.862 117.362 114.554 -0.090 0.000 2.802 118 T HA 0.053 4.403 4.350 0.000 0.000 0.305 118 T C -1.145 173.442 174.700 -0.189 0.000 1.053 118 T CA -0.853 61.192 62.100 -0.092 0.000 1.058 118 T CB 1.225 70.065 68.868 -0.046 0.000 0.988 118 T HN 0.154 nan 8.240 nan 0.000 0.539 119 P HA -0.092 nan 4.420 nan 0.000 0.216 119 P C 1.182 178.407 177.300 -0.126 0.000 1.153 119 P CA 1.159 64.200 63.100 -0.098 0.000 0.858 119 P CB 0.018 31.686 31.700 -0.055 0.000 0.789 120 A N -0.918 121.847 122.820 -0.093 0.000 1.930 120 A HA -0.116 4.204 4.320 0.000 0.000 0.217 120 A C 2.320 179.861 177.584 -0.071 0.000 1.175 120 A CA 1.560 53.554 52.037 -0.072 0.000 0.627 120 A CB -1.557 17.416 19.000 -0.045 0.000 0.815 120 A HN 0.044 nan 8.150 nan 0.000 0.443 121 V N -0.714 119.142 119.914 -0.096 0.000 2.453 121 V HA -0.231 3.889 4.120 0.000 0.000 0.247 121 V C 2.345 178.382 176.094 -0.096 0.000 1.048 121 V CA 2.002 64.261 62.300 -0.068 0.000 1.049 121 V CB -0.962 30.837 31.823 -0.039 0.000 0.672 121 V HN 0.850 nan 8.190 nan 0.000 0.457 122 H N 0.355 119.148 119.070 -0.461 0.000 2.319 122 H HA -0.222 4.334 4.556 0.000 0.000 0.297 122 H C 2.242 177.488 175.328 -0.136 0.000 1.097 122 H CA 1.569 57.294 56.048 -0.538 0.000 1.285 122 H CB 0.135 29.430 29.762 -0.779 0.000 1.368 122 H HN 0.428 nan 8.280 nan 0.000 0.495 123 A N 0.108 122.887 122.820 -0.069 0.000 1.873 123 A HA -0.153 4.167 4.320 0.000 0.000 0.215 123 A C 2.583 180.180 177.584 0.022 0.000 1.186 123 A CA 1.716 53.715 52.037 -0.064 0.000 0.616 123 A CB -0.663 18.276 19.000 -0.103 0.000 0.823 123 A HN 0.515 nan 8.150 nan 0.000 0.442 124 S N 0.077 115.795 115.700 0.031 0.000 2.383 124 S HA -0.041 4.429 4.470 0.000 0.000 0.227 124 S C 1.782 176.468 174.600 0.142 0.000 1.026 124 S CA 1.240 59.481 58.200 0.068 0.000 0.981 124 S CB -0.424 62.800 63.200 0.039 0.000 0.818 124 S HN 0.487 nan 8.310 nan 0.000 0.472 125 L N 1.178 122.505 121.223 0.174 0.000 2.083 125 L HA -0.151 4.189 4.340 0.000 0.000 0.209 125 L C 2.436 179.478 176.870 0.285 0.000 1.083 125 L CA 1.481 56.486 54.840 0.276 0.000 0.752 125 L CB -0.554 41.695 42.059 0.316 0.000 0.899 125 L HN 0.279 nan 8.230 nan 0.000 0.433 126 D N 0.084 120.623 120.400 0.232 0.000 2.117 126 D HA -0.171 4.469 4.640 0.000 0.000 0.198 126 D C 2.167 178.536 176.300 0.115 0.000 0.982 126 D CA 1.257 55.367 54.000 0.183 0.000 0.828 126 D CB 0.216 41.134 40.800 0.197 0.000 0.967 126 D HN 0.089 nan 8.370 nan 0.000 0.464 127 K N -0.710 119.754 120.400 0.106 0.000 2.026 127 K HA -0.130 4.190 4.320 0.000 0.000 0.208 127 K C 2.082 178.729 176.600 0.079 0.000 1.048 127 K CA 1.114 57.444 56.287 0.072 0.000 0.929 127 K CB -0.420 32.119 32.500 0.066 0.000 0.713 127 K HN 0.196 nan 8.250 nan 0.000 0.439 128 F N 1.789 121.741 119.950 0.004 0.000 2.161 128 F HA -0.173 4.354 4.527 -0.000 0.000 0.300 128 F C 1.643 177.425 175.800 -0.030 0.000 1.089 128 F CA 1.342 59.329 58.000 -0.021 0.000 1.282 128 F CB -0.073 38.912 39.000 -0.026 0.000 1.010 128 F HN -0.087 nan 8.300 nan 0.000 0.485 129 L N -0.385 120.753 121.223 -0.142 0.000 2.240 129 L HA -0.031 4.309 4.340 0.000 0.000 0.211 129 L C 2.705 179.475 176.870 -0.167 0.000 1.106 129 L CA 0.783 55.508 54.840 -0.192 0.000 0.793 129 L CB -0.951 41.119 42.059 0.018 0.000 0.927 129 L HN 0.236 nan 8.230 nan 0.000 0.446 130 A N -0.366 122.388 122.820 -0.110 0.000 1.929 130 A HA -0.128 4.192 4.320 0.000 0.000 0.216 130 A C 2.477 179.961 177.584 -0.167 0.000 1.176 130 A CA 1.733 53.706 52.037 -0.106 0.000 0.628 130 A CB -0.403 18.563 19.000 -0.057 0.000 0.816 130 A HN 0.372 nan 8.150 nan 0.000 0.444 131 S N -0.050 115.529 115.700 -0.201 0.000 2.383 131 S HA -0.109 4.361 4.470 0.000 0.000 0.227 131 S C 1.840 176.267 174.600 -0.288 0.000 1.026 131 S CA 1.333 59.403 58.200 -0.216 0.000 0.981 131 S CB -0.545 62.545 63.200 -0.183 0.000 0.818 131 S HN 0.322 nan 8.310 nan 0.000 0.472 132 V N 2.308 121.969 119.914 -0.422 0.000 2.295 132 V HA -0.183 3.937 4.120 0.000 0.000 0.246 132 V C 2.507 178.429 176.094 -0.287 0.000 1.049 132 V CA 2.020 64.096 62.300 -0.375 0.000 1.024 132 V CB -1.159 30.380 31.823 -0.472 0.000 0.648 132 V HN 0.453 nan 8.190 nan 0.000 0.447 133 S N -0.020 115.530 115.700 -0.251 0.000 2.374 133 S HA -0.256 4.214 4.470 0.000 0.000 0.227 133 S C 2.052 176.393 174.600 -0.432 0.000 1.037 133 S CA 2.136 60.148 58.200 -0.314 0.000 1.024 133 S CB -0.602 62.495 63.200 -0.171 0.000 0.861 133 S HN 0.701 nan 8.310 nan 0.000 0.456 134 T N 2.130 116.499 114.554 -0.309 0.000 2.746 134 T HA -0.052 4.298 4.350 0.000 0.000 0.267 134 T C 1.971 176.504 174.700 -0.279 0.000 1.039 134 T CA 1.242 63.173 62.100 -0.281 0.000 1.142 134 T CB -0.464 68.289 68.868 -0.191 0.000 0.866 134 T HN 0.205 nan 8.240 nan 0.000 0.444 135 V N 1.726 121.493 119.914 -0.246 0.000 2.261 135 V HA -0.118 4.002 4.120 0.000 0.000 0.246 135 V C 2.490 178.442 176.094 -0.236 0.000 1.047 135 V CA 1.489 63.670 62.300 -0.199 0.000 1.015 135 V CB -0.715 31.013 31.823 -0.158 0.000 0.642 135 V HN 0.457 nan 8.190 nan 0.000 0.446 136 L N 0.700 121.723 121.223 -0.333 0.000 2.353 136 L HA -0.132 4.208 4.340 0.000 0.000 0.220 136 L C 2.225 178.842 176.870 -0.422 0.000 1.133 136 L CA 1.925 56.533 54.840 -0.386 0.000 0.798 136 L CB -0.809 40.961 42.059 -0.481 0.000 0.922 136 L HN 0.636 nan 8.230 nan 0.000 0.445 137 T N -5.912 108.293 114.554 -0.582 0.000 3.044 137 T HA 0.029 4.379 4.350 0.000 0.000 0.260 137 T C 1.757 176.256 174.700 -0.336 0.000 1.019 137 T CA 0.389 62.036 62.100 -0.756 0.000 0.921 137 T CB 0.197 68.353 68.868 -1.186 0.000 1.053 137 T HN 0.294 nan 8.240 nan 0.000 0.533 138 S N 2.202 117.780 115.700 -0.204 0.000 2.440 138 S HA -0.059 4.411 4.470 0.000 0.000 0.238 138 S C 1.593 176.185 174.600 -0.013 0.000 1.010 138 S CA 0.379 58.516 58.200 -0.107 0.000 0.972 138 S CB -0.401 62.742 63.200 -0.095 0.000 0.774 138 S HN 0.410 nan 8.310 nan 0.000 0.501 139 K N -0.237 120.194 120.400 0.052 0.000 2.399 139 K HA 0.233 4.553 4.320 0.000 0.000 0.204 139 K C 0.448 177.096 176.600 0.079 0.000 1.023 139 K CA -0.150 56.179 56.287 0.071 0.000 1.127 139 K CB -0.259 32.273 32.500 0.053 0.000 0.856 139 K HN 0.371 nan 8.250 nan 0.000 0.514 140 Y N 2.212 122.438 120.300 -0.124 0.000 2.207 140 Y HA -0.198 4.353 4.550 0.000 0.000 0.287 140 Y C 1.376 177.253 175.900 -0.038 0.000 1.156 140 Y CA 1.069 59.102 58.100 -0.110 0.000 1.182 140 Y CB 0.022 38.425 38.460 -0.096 0.000 0.979 140 Y HN 0.207 nan 8.280 nan 0.000 0.521 141 R N 0.000 120.579 120.500 0.132 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.153 56.100 0.088 0.000 0.921 141 R CB 0.000 30.348 30.300 0.080 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535