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 1y8k_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKTNV KAAWSKVGGH AGEYGAEALE RMFLGFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKAHGK KVGDALTLAV GHLDDLPGAL SDLSNLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLSTLA VHLPNDFTPA VHASLDKFLS 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 0.000 176.095 176.094 0.002 0.000 1.182 1 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 1 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 2 L N 3.704 124.933 121.223 0.009 0.000 2.282 2 L HA 0.499 4.839 4.340 0.000 0.000 0.287 2 L C 0.782 177.658 176.870 0.010 0.000 1.075 2 L CA 0.648 55.502 54.840 0.023 0.000 0.839 2 L CB 1.099 43.185 42.059 0.045 0.000 1.219 2 L HN 0.670 nan 8.230 nan 0.000 0.434 3 S N 2.893 118.596 115.700 0.006 0.000 2.617 3 S HA 0.273 4.743 4.470 0.000 0.000 0.259 3 S C 1.408 176.006 174.600 -0.003 0.000 1.301 3 S CA 0.081 58.280 58.200 -0.001 0.000 0.984 3 S CB 1.294 64.492 63.200 -0.003 0.000 0.954 3 S HN 0.625 nan 8.310 nan 0.000 0.572 4 A N 1.132 123.949 122.820 -0.006 0.000 1.902 4 A HA 0.165 4.485 4.320 0.000 0.000 0.217 4 A C 2.431 180.008 177.584 -0.010 0.000 1.181 4 A CA 1.822 53.853 52.037 -0.009 0.000 0.623 4 A CB -1.743 17.251 19.000 -0.009 0.000 0.818 4 A HN 1.352 nan 8.150 nan 0.000 0.443 5 A N 0.032 122.847 122.820 -0.009 0.000 1.902 5 A HA -0.182 4.139 4.320 0.000 0.000 0.217 5 A C 1.788 179.366 177.584 -0.010 0.000 1.181 5 A CA 1.757 53.788 52.037 -0.009 0.000 0.623 5 A CB -0.543 18.452 19.000 -0.009 0.000 0.818 5 A HN 0.505 nan 8.150 nan 0.000 0.443 6 D N -0.009 120.388 120.400 -0.005 0.000 2.097 6 D HA -0.139 4.501 4.640 0.000 0.000 0.195 6 D C 1.874 178.164 176.300 -0.017 0.000 0.989 6 D CA 1.378 55.377 54.000 -0.001 0.000 0.827 6 D CB -0.284 40.526 40.800 0.017 0.000 0.966 6 D HN 0.481 nan 8.370 nan 0.000 0.456 7 K N 0.250 120.637 120.400 -0.021 0.000 2.063 7 K HA -0.104 4.216 4.320 0.000 0.000 0.208 7 K C 2.216 178.785 176.600 -0.051 0.000 1.048 7 K CA 1.287 57.548 56.287 -0.043 0.000 0.928 7 K CB -0.261 32.221 32.500 -0.030 0.000 0.713 7 K HN 0.088 nan 8.250 nan 0.000 0.442 8 T N 1.069 115.605 114.554 -0.031 0.000 2.777 8 T HA -0.106 4.244 4.350 0.000 0.000 0.266 8 T C 1.566 176.253 174.700 -0.021 0.000 1.040 8 T CA 1.419 63.504 62.100 -0.024 0.000 1.141 8 T CB -0.334 68.525 68.868 -0.015 0.000 0.868 8 T HN 0.344 nan 8.240 nan 0.000 0.444 9 N N 0.456 119.144 118.700 -0.019 0.000 2.120 9 N HA -0.090 4.650 4.740 0.000 0.000 0.188 9 N C 1.878 177.381 175.510 -0.013 0.000 1.024 9 N CA 0.912 53.956 53.050 -0.010 0.000 0.852 9 N CB -0.194 38.288 38.487 -0.008 0.000 1.003 9 N HN 0.119 nan 8.380 nan 0.000 0.424 10 V N 1.675 121.552 119.914 -0.060 0.000 2.261 10 V HA -0.238 3.882 4.120 0.000 0.000 0.246 10 V C 2.064 178.104 176.094 -0.090 0.000 1.047 10 V CA 1.667 63.880 62.300 -0.145 0.000 1.015 10 V CB -0.403 31.199 31.823 -0.369 0.000 0.642 10 V HN 0.266 nan 8.190 nan 0.000 0.446 11 K N 0.170 120.520 120.400 -0.083 0.000 2.057 11 K HA -0.146 4.174 4.320 0.000 0.000 0.207 11 K C 2.300 178.928 176.600 0.046 0.000 1.049 11 K CA 1.531 57.807 56.287 -0.019 0.000 0.931 11 K CB -0.450 32.030 32.500 -0.033 0.000 0.714 11 K HN 0.478 nan 8.250 nan 0.000 0.440 12 A N 1.448 124.285 122.820 0.028 0.000 1.877 12 A HA -0.110 4.210 4.320 0.000 0.000 0.216 12 A C 2.374 179.998 177.584 0.066 0.000 1.186 12 A CA 1.859 53.919 52.037 0.038 0.000 0.620 12 A CB -0.720 18.293 19.000 0.022 0.000 0.822 12 A HN 0.337 nan 8.150 nan 0.000 0.443 13 A N -1.852 121.021 122.820 0.088 0.000 1.930 13 A HA -0.165 4.155 4.320 0.000 0.000 0.217 13 A C 2.112 179.800 177.584 0.174 0.000 1.175 13 A CA 1.179 53.292 52.037 0.127 0.000 0.627 13 A CB -0.832 18.258 19.000 0.151 0.000 0.815 13 A HN 0.816 nan 8.150 nan 0.000 0.443 14 W N 1.498 122.788 121.300 -0.015 0.000 2.465 14 W HA -0.160 4.500 4.660 0.000 0.000 0.268 14 W C 2.414 178.938 176.519 0.010 0.000 1.242 14 W CA 1.555 58.901 57.345 0.001 0.000 1.248 14 W CB 0.056 29.483 29.460 -0.056 0.000 1.118 14 W HN 0.576 nan 8.180 nan 0.000 0.587 15 S N 0.369 116.120 115.700 0.086 0.000 2.406 15 S HA -0.162 4.308 4.470 0.000 0.000 0.228 15 S C 1.544 176.114 174.600 -0.050 0.000 1.020 15 S CA 1.052 59.258 58.200 0.009 0.000 0.965 15 S CB -0.274 62.944 63.200 0.029 0.000 0.798 15 S HN 0.023 nan 8.310 nan 0.000 0.488 16 K N 1.161 121.546 120.400 -0.025 0.000 2.211 16 K HA 0.195 4.515 4.320 0.000 0.000 0.203 16 K C 1.953 178.523 176.600 -0.051 0.000 1.050 16 K CA 0.900 57.178 56.287 -0.014 0.000 0.945 16 K CB -0.676 31.844 32.500 0.033 0.000 0.732 16 K HN 0.287 nan 8.250 nan 0.000 0.451 17 V N -0.037 119.777 119.914 -0.167 0.000 2.307 17 V HA -0.086 4.034 4.120 0.000 0.000 0.245 17 V C 1.601 177.477 176.094 -0.362 0.000 1.045 17 V CA 1.603 63.735 62.300 -0.280 0.000 1.024 17 V CB -1.122 30.215 31.823 -0.809 0.000 0.651 17 V HN 0.610 nan 8.190 nan 0.000 0.449 18 G N 0.230 108.796 108.800 -0.390 0.000 2.596 18 G HA2 -0.310 3.650 3.960 0.000 0.000 0.295 18 G HA3 -0.310 3.650 3.960 0.000 0.000 0.295 18 G C 0.959 175.635 174.900 -0.374 0.000 1.240 18 G CA 0.299 45.202 45.100 -0.328 0.000 0.985 18 G HN 1.042 nan 8.290 nan 0.000 0.555 19 G N -1.092 107.454 108.800 -0.423 0.000 2.776 19 G HA2 0.224 4.184 3.960 0.000 0.000 0.209 19 G HA3 0.224 4.184 3.960 0.000 0.000 0.209 19 G C 1.037 175.685 174.900 -0.420 0.000 1.145 19 G CA 1.333 46.213 45.100 -0.367 0.000 0.791 19 G HN 0.745 nan 8.290 nan 0.000 0.530 20 H N 0.148 118.945 119.070 -0.455 0.000 2.539 20 H HA 0.304 4.860 4.556 0.000 0.000 0.267 20 H C 2.458 177.253 175.328 -0.888 0.000 0.982 20 H CA 0.196 55.789 56.048 -0.758 0.000 1.146 20 H CB 0.014 29.097 29.762 -1.132 0.000 1.382 20 H HN 0.356 nan 8.280 nan 0.000 0.577 21 A N 0.874 123.431 122.820 -0.438 0.000 1.892 21 A HA -0.173 4.147 4.320 0.000 0.000 0.218 21 A C 2.787 180.337 177.584 -0.056 0.000 1.188 21 A CA 1.843 53.758 52.037 -0.203 0.000 0.631 21 A CB -1.149 17.870 19.000 0.031 0.000 0.822 21 A HN 0.463 nan 8.150 nan 0.000 0.447 22 G N -0.612 108.150 108.800 -0.063 0.000 2.446 22 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 22 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 22 G C 1.415 176.307 174.900 -0.014 0.000 1.168 22 G CA 1.073 46.167 45.100 -0.009 0.000 0.771 22 G HN 0.679 nan 8.290 nan 0.000 0.551 23 E N -0.387 119.756 120.200 -0.095 0.000 2.051 23 E HA -0.149 4.201 4.350 0.000 0.000 0.192 23 E C 2.314 178.957 176.600 0.071 0.000 0.991 23 E CA 1.118 57.479 56.400 -0.066 0.000 0.799 23 E CB -0.240 29.346 29.700 -0.189 0.000 0.748 23 E HN 0.490 nan 8.360 nan 0.000 0.449 24 Y N 0.432 120.696 120.300 -0.061 0.000 2.181 24 Y HA -0.061 4.489 4.550 0.000 0.000 0.288 24 Y C 2.586 178.496 175.900 0.016 0.000 1.146 24 Y CA 1.033 59.109 58.100 -0.040 0.000 1.164 24 Y CB -1.265 37.166 38.460 -0.048 0.000 0.982 24 Y HN 0.086 nan 8.280 nan 0.000 0.515 25 G N -0.508 108.413 108.800 0.202 0.000 2.422 25 G HA2 -0.169 3.791 3.960 0.000 0.000 0.218 25 G HA3 -0.169 3.791 3.960 0.000 0.000 0.218 25 G C 1.930 176.885 174.900 0.092 0.000 1.146 25 G CA 1.079 46.263 45.100 0.139 0.000 0.769 25 G HN 0.460 nan 8.290 nan 0.000 0.547 26 A N 0.453 123.329 122.820 0.093 0.000 1.929 26 A HA 0.070 4.390 4.320 0.000 0.000 0.216 26 A C 2.121 179.749 177.584 0.073 0.000 1.176 26 A CA 1.852 53.942 52.037 0.088 0.000 0.628 26 A CB -0.340 18.711 19.000 0.086 0.000 0.816 26 A HN 0.449 nan 8.150 nan 0.000 0.444 27 E N -0.126 120.127 120.200 0.088 0.000 2.072 27 E HA -0.073 4.277 4.350 0.000 0.000 0.191 27 E C 2.149 178.763 176.600 0.023 0.000 0.985 27 E CA 0.842 57.286 56.400 0.074 0.000 0.801 27 E CB -0.218 29.555 29.700 0.121 0.000 0.750 27 E HN 0.527 nan 8.360 nan 0.000 0.452 28 A N 1.066 123.897 122.820 0.019 0.000 1.908 28 A HA -0.180 4.140 4.320 0.000 0.000 0.218 28 A C 2.167 179.686 177.584 -0.108 0.000 1.181 28 A CA 1.164 53.183 52.037 -0.030 0.000 0.627 28 A CB -0.664 18.337 19.000 0.002 0.000 0.818 28 A HN 0.290 nan 8.150 nan 0.000 0.445 29 L N -1.095 120.040 121.223 -0.146 0.000 2.017 29 L HA -0.211 4.130 4.340 0.000 0.000 0.208 29 L C 2.680 179.262 176.870 -0.481 0.000 1.073 29 L CA 1.898 56.493 54.840 -0.409 0.000 0.745 29 L CB -0.538 41.358 42.059 -0.271 0.000 0.894 29 L HN 0.558 nan 8.230 nan 0.000 0.432 30 E N 0.260 120.387 120.200 -0.121 0.000 2.085 30 E HA -0.241 4.109 4.350 0.000 0.000 0.194 30 E C 2.354 178.966 176.600 0.020 0.000 0.994 30 E CA 1.181 57.608 56.400 0.046 0.000 0.801 30 E CB 0.115 29.873 29.700 0.097 0.000 0.743 30 E HN 0.344 nan 8.360 nan 0.000 0.453 31 R N -0.179 120.306 120.500 -0.024 0.000 2.115 31 R HA -0.088 4.253 4.340 0.000 0.000 0.230 31 R C 2.468 178.788 176.300 0.034 0.000 1.111 31 R CA 1.414 57.513 56.100 -0.001 0.000 0.976 31 R CB -0.244 30.045 30.300 -0.018 0.000 0.870 31 R HN 0.333 nan 8.270 nan 0.000 0.445 32 M N 0.018 119.599 119.600 -0.031 0.000 2.099 32 M HA -0.123 4.357 4.480 0.000 0.000 0.262 32 M C 1.312 177.684 176.300 0.121 0.000 1.067 32 M CA 1.719 57.064 55.300 0.075 0.000 1.124 32 M CB 0.005 32.490 32.600 -0.191 0.000 1.353 32 M HN -0.007 nan 8.290 nan 0.000 0.410 33 F N 0.507 120.506 119.950 0.081 0.000 2.161 33 F HA -0.216 4.311 4.527 0.000 0.000 0.300 33 F C 2.043 177.873 175.800 0.049 0.000 1.089 33 F CA 1.061 59.088 58.000 0.046 0.000 1.282 33 F CB -1.185 37.800 39.000 -0.026 0.000 1.010 33 F HN 0.163 nan 8.300 nan 0.000 0.485 34 L N -0.254 121.091 121.223 0.203 0.000 2.049 34 L HA 0.070 4.410 4.340 0.000 0.000 0.203 34 L C 2.738 179.595 176.870 -0.021 0.000 1.074 34 L CA 1.966 56.864 54.840 0.097 0.000 0.749 34 L CB -1.746 40.362 42.059 0.082 0.000 0.907 34 L HN 0.155 nan 8.230 nan 0.000 0.439 35 G N -1.678 107.046 108.800 -0.127 0.000 2.443 35 G HA2 -0.204 3.756 3.960 0.000 0.000 0.219 35 G HA3 -0.204 3.756 3.960 0.000 0.000 0.219 35 G C 0.199 174.603 174.900 -0.827 0.000 1.131 35 G CA 0.326 45.121 45.100 -0.509 0.000 0.775 35 G HN 0.317 nan 8.290 nan 0.000 0.547 36 F N -0.446 119.553 119.950 0.081 0.000 2.710 36 F HA 0.366 4.893 4.527 0.000 0.000 0.345 36 F C -1.922 173.951 175.800 0.122 0.000 1.362 36 F CA -2.075 55.977 58.000 0.087 0.000 1.175 36 F CB 1.954 41.001 39.000 0.078 0.000 1.561 36 F HN -0.123 nan 8.300 nan 0.000 0.593 37 P HA -0.246 nan 4.420 nan 0.000 0.218 37 P C 2.000 179.416 177.300 0.194 0.000 1.147 37 P CA 1.694 64.901 63.100 0.178 0.000 0.827 37 P CB 0.186 31.948 31.700 0.103 0.000 0.778 38 T N -1.572 113.108 114.554 0.210 0.000 2.929 38 T HA -0.135 4.215 4.350 0.000 0.000 0.271 38 T C 1.603 176.453 174.700 0.249 0.000 1.085 38 T CA 2.018 64.231 62.100 0.190 0.000 1.125 38 T CB -0.972 68.006 68.868 0.183 0.000 0.874 38 T HN 0.271 nan 8.240 nan 0.000 0.494 39 T N -1.209 113.542 114.554 0.329 0.000 3.088 39 T HA 0.147 4.497 4.350 0.000 0.000 0.259 39 T C 1.726 176.753 174.700 0.545 0.000 1.122 39 T CA 0.355 62.723 62.100 0.445 0.000 1.095 39 T CB -0.255 68.833 68.868 0.367 0.000 0.930 39 T HN 0.438 nan 8.240 nan 0.000 0.508 40 K N 0.855 121.472 120.400 0.362 0.000 2.442 40 K HA -0.005 4.315 4.320 0.000 0.000 0.198 40 K C 2.165 178.863 176.600 0.164 0.000 1.042 40 K CA 1.030 57.419 56.287 0.171 0.000 0.958 40 K CB -0.374 32.132 32.500 0.010 0.000 0.766 40 K HN 0.311 nan 8.250 nan 0.000 0.474 41 T N 0.669 115.301 114.554 0.130 0.000 2.759 41 T HA -0.155 4.195 4.350 0.000 0.000 0.269 41 T C 1.139 175.731 174.700 -0.181 0.000 1.042 41 T CA 1.348 63.402 62.100 -0.077 0.000 1.140 41 T CB -0.221 68.510 68.868 -0.228 0.000 0.864 41 T HN 0.279 nan 8.240 nan 0.000 0.455 42 Y N -0.687 119.645 120.300 0.054 0.000 2.529 42 Y HA 0.254 4.804 4.550 0.000 0.000 0.290 42 Y C 0.309 175.927 175.900 -0.470 0.000 1.177 42 Y CA -0.153 57.831 58.100 -0.194 0.000 1.305 42 Y CB -0.038 38.258 38.460 -0.275 0.000 1.047 42 Y HN 0.155 nan 8.280 nan 0.000 0.522 43 F N -0.799 119.135 119.950 -0.026 0.000 2.542 43 F HA 0.371 4.898 4.527 0.000 0.000 0.323 43 F C -2.078 173.707 175.800 -0.025 0.000 1.411 43 F CA -2.670 55.218 58.000 -0.186 0.000 1.124 43 F CB 0.648 39.259 39.000 -0.649 0.000 1.331 43 F HN -0.105 nan 8.300 nan 0.000 0.560 44 P HA -0.162 nan 4.420 nan 0.000 0.219 44 P C 1.344 178.790 177.300 0.243 0.000 1.150 44 P CA 1.411 64.613 63.100 0.169 0.000 0.814 44 P CB -0.073 31.682 31.700 0.092 0.000 0.787 45 H N -2.926 116.232 119.070 0.147 0.000 2.536 45 H HA 0.199 4.755 4.556 0.000 0.000 0.276 45 H C -0.165 175.337 175.328 0.289 0.000 1.019 45 H CA -0.550 55.605 56.048 0.178 0.000 1.159 45 H CB -1.020 28.843 29.762 0.169 0.000 1.373 45 H HN 0.057 nan 8.280 nan 0.000 0.584 46 F N 1.765 121.558 119.950 -0.262 0.000 2.422 46 F HA 0.212 4.739 4.527 0.000 0.000 0.333 46 F C 0.347 176.031 175.800 -0.194 0.000 1.095 46 F CA -1.547 56.284 58.000 -0.281 0.000 1.038 46 F CB 1.572 40.396 39.000 -0.292 0.000 1.156 46 F HN -0.005 nan 8.300 nan 0.000 0.483 47 D N 3.735 124.055 120.400 -0.132 0.000 2.453 47 D HA 0.127 4.767 4.640 0.000 0.000 0.223 47 D C 0.180 176.417 176.300 -0.106 0.000 1.183 47 D CA -0.027 53.902 54.000 -0.118 0.000 0.933 47 D CB 0.291 41.007 40.800 -0.140 0.000 1.038 47 D HN 0.220 nan 8.370 nan 0.000 0.513 48 L N 2.862 123.999 121.223 -0.142 0.000 2.672 48 L HA 0.093 4.433 4.340 0.000 0.000 0.236 48 L C 0.956 177.709 176.870 -0.194 0.000 1.186 48 L CA 0.075 54.788 54.840 -0.213 0.000 0.977 48 L CB -1.975 39.850 42.059 -0.390 0.000 1.203 48 L HN 0.323 nan 8.230 nan 0.000 0.448 49 S N -1.107 114.485 115.700 -0.179 0.000 2.584 49 S HA 0.112 4.582 4.470 0.000 0.000 0.270 49 S C 0.389 174.867 174.600 -0.203 0.000 1.346 49 S CA -0.418 57.627 58.200 -0.259 0.000 1.018 49 S CB 0.367 63.480 63.200 -0.144 0.000 0.899 49 S HN 0.340 nan 8.310 nan 0.000 0.542 50 H N 0.782 119.863 119.070 0.017 0.000 3.026 50 H HA 0.300 4.856 4.556 0.000 0.000 0.289 50 H C 1.602 176.943 175.328 0.022 0.000 1.022 50 H CA 0.996 57.059 56.048 0.026 0.000 1.477 50 H CB -0.285 29.488 29.762 0.018 0.000 1.510 50 H HN 1.187 nan 8.280 nan 0.000 0.535 51 G N 2.882 111.757 108.800 0.124 0.000 2.141 51 G HA2 -0.321 3.639 3.960 0.000 0.000 0.242 51 G HA3 -0.321 3.639 3.960 0.000 0.000 0.242 51 G C 0.565 175.492 174.900 0.045 0.000 0.982 51 G CA 0.327 45.474 45.100 0.078 0.000 0.662 51 G HN 0.775 nan 8.290 nan 0.000 0.527 52 S N -0.090 115.629 115.700 0.032 0.000 2.558 52 S HA 0.500 4.970 4.470 0.000 0.000 0.291 52 S C 1.828 176.430 174.600 0.004 0.000 1.306 52 S CA 0.793 58.992 58.200 -0.002 0.000 1.056 52 S CB 0.973 64.161 63.200 -0.021 0.000 0.836 52 S HN 1.676 nan 8.310 nan 0.000 0.504 53 A N 3.993 126.799 122.820 -0.024 0.000 2.016 53 A HA 0.027 4.347 4.320 0.000 0.000 0.217 53 A C 2.146 179.709 177.584 -0.036 0.000 1.162 53 A CA 0.883 52.909 52.037 -0.019 0.000 0.662 53 A CB -0.463 18.520 19.000 -0.028 0.000 0.812 53 A HN 0.934 nan 8.150 nan 0.000 0.450 54 Q N -0.512 119.221 119.800 -0.111 0.000 2.079 54 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 54 Q C 2.068 178.061 176.000 -0.012 0.000 0.974 54 Q CA 1.576 57.239 55.803 -0.233 0.000 0.840 54 Q CB -0.180 28.184 28.738 -0.623 0.000 0.898 54 Q HN 0.474 nan 8.270 nan 0.000 0.430 55 V N 1.045 121.015 119.914 0.094 0.000 2.427 55 V HA -0.255 3.865 4.120 0.000 0.000 0.248 55 V C 2.143 178.368 176.094 0.218 0.000 1.051 55 V CA 1.624 64.084 62.300 0.267 0.000 1.048 55 V CB -0.363 31.602 31.823 0.237 0.000 0.666 55 V HN 0.278 nan 8.190 nan 0.000 0.456 56 K N -0.138 120.339 120.400 0.128 0.000 2.026 56 K HA -0.140 4.180 4.320 0.000 0.000 0.208 56 K C 2.281 178.946 176.600 0.107 0.000 1.048 56 K CA 1.479 57.825 56.287 0.098 0.000 0.929 56 K CB -0.346 32.189 32.500 0.059 0.000 0.713 56 K HN 0.461 nan 8.250 nan 0.000 0.439 57 A N 0.260 123.145 122.820 0.108 0.000 1.933 57 A HA -0.216 4.104 4.320 0.000 0.000 0.218 57 A C 1.867 179.559 177.584 0.180 0.000 1.175 57 A CA 1.798 53.903 52.037 0.112 0.000 0.628 57 A CB -0.684 18.365 19.000 0.081 0.000 0.814 57 A HN 0.406 nan 8.150 nan 0.000 0.444 58 H N -0.549 118.634 119.070 0.189 0.000 2.363 58 H HA 0.062 4.618 4.556 0.000 0.000 0.301 58 H C 2.183 177.624 175.328 0.189 0.000 1.074 58 H CA 1.572 57.777 56.048 0.261 0.000 1.354 58 H CB -0.513 29.512 29.762 0.438 0.000 1.397 58 H HN 0.335 nan 8.280 nan 0.000 0.516 59 G N 0.302 109.187 108.800 0.143 0.000 2.442 59 G HA2 -0.361 3.599 3.960 0.000 0.000 0.219 59 G HA3 -0.361 3.599 3.960 0.000 0.000 0.219 59 G C 1.753 176.670 174.900 0.029 0.000 1.141 59 G CA 1.090 46.231 45.100 0.068 0.000 0.763 59 G HN 0.396 nan 8.290 nan 0.000 0.554 60 K N 0.644 121.066 120.400 0.037 0.000 2.057 60 K HA -0.077 4.243 4.320 0.000 0.000 0.207 60 K C 2.543 179.155 176.600 0.020 0.000 1.049 60 K CA 1.224 57.530 56.287 0.032 0.000 0.931 60 K CB -0.032 32.491 32.500 0.039 0.000 0.714 60 K HN 0.079 nan 8.250 nan 0.000 0.440 61 K N 0.249 120.634 120.400 -0.024 0.000 2.002 61 K HA -0.102 4.218 4.320 0.000 0.000 0.209 61 K C 2.173 178.752 176.600 -0.035 0.000 1.048 61 K CA 1.474 57.739 56.287 -0.037 0.000 0.930 61 K CB -0.814 31.628 32.500 -0.097 0.000 0.714 61 K HN 0.058 nan 8.250 nan 0.000 0.438 62 V N 1.308 121.159 119.914 -0.105 0.000 2.287 62 V HA -0.220 3.900 4.120 0.000 0.000 0.248 62 V C 2.543 178.685 176.094 0.080 0.000 1.053 62 V CA 2.265 64.554 62.300 -0.018 0.000 1.027 62 V CB -1.250 30.559 31.823 -0.024 0.000 0.646 62 V HN 0.483 nan 8.190 nan 0.000 0.447 63 G N -0.219 108.646 108.800 0.108 0.000 2.446 63 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 63 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 63 G C 1.242 176.278 174.900 0.226 0.000 1.168 63 G CA 1.107 46.331 45.100 0.206 0.000 0.771 63 G HN 0.531 nan 8.290 nan 0.000 0.551 64 D N 1.007 121.491 120.400 0.140 0.000 2.178 64 D HA 0.002 4.642 4.640 0.000 0.000 0.202 64 D C 2.775 179.146 176.300 0.118 0.000 0.974 64 D CA 1.035 55.115 54.000 0.133 0.000 0.841 64 D CB -0.346 40.506 40.800 0.088 0.000 0.953 64 D HN 0.328 nan 8.370 nan 0.000 0.478 65 A N 0.803 123.678 122.820 0.092 0.000 1.933 65 A HA -0.102 4.218 4.320 0.000 0.000 0.218 65 A C 2.349 179.963 177.584 0.049 0.000 1.175 65 A CA 0.809 52.884 52.037 0.064 0.000 0.628 65 A CB -0.674 18.359 19.000 0.054 0.000 0.814 65 A HN 0.187 nan 8.150 nan 0.000 0.444 66 L N -0.994 120.266 121.223 0.062 0.000 2.156 66 L HA -0.104 4.236 4.340 0.000 0.000 0.208 66 L C 2.653 179.434 176.870 -0.149 0.000 1.095 66 L CA 1.503 56.324 54.840 -0.032 0.000 0.770 66 L CB -0.611 41.426 42.059 -0.037 0.000 0.914 66 L HN 0.307 nan 8.230 nan 0.000 0.439 67 T N 0.211 114.798 114.554 0.055 0.000 2.867 67 T HA -0.137 4.213 4.350 0.000 0.000 0.268 67 T C 1.879 176.614 174.700 0.059 0.000 1.057 67 T CA 0.816 62.987 62.100 0.119 0.000 1.136 67 T CB -0.064 69.028 68.868 0.373 0.000 0.874 67 T HN 0.177 nan 8.240 nan 0.000 0.466 68 L N 1.166 122.439 121.223 0.084 0.000 2.056 68 L HA 0.016 4.356 4.340 0.000 0.000 0.207 68 L C 2.639 179.600 176.870 0.152 0.000 1.078 68 L CA 1.875 56.785 54.840 0.117 0.000 0.749 68 L CB -1.149 40.951 42.059 0.067 0.000 0.901 68 L HN 0.261 nan 8.230 nan 0.000 0.433 69 A N -0.524 122.346 122.820 0.083 0.000 1.930 69 A HA -0.134 4.186 4.320 0.000 0.000 0.217 69 A C 2.214 179.883 177.584 0.142 0.000 1.175 69 A CA 1.625 53.738 52.037 0.127 0.000 0.627 69 A CB -0.778 18.288 19.000 0.109 0.000 0.815 69 A HN 0.328 nan 8.150 nan 0.000 0.443 70 V N -0.219 119.675 119.914 -0.033 0.000 2.594 70 V HA -0.146 3.974 4.120 0.000 0.000 0.253 70 V C 2.502 178.540 176.094 -0.094 0.000 1.069 70 V CA 1.734 63.898 62.300 -0.227 0.000 1.082 70 V CB -0.970 30.556 31.823 -0.495 0.000 0.680 70 V HN 0.628 nan 8.190 nan 0.000 0.469 71 G N -1.637 107.163 108.800 -0.001 0.000 2.880 71 G HA2 -0.068 3.892 3.960 0.000 0.000 0.209 71 G HA3 -0.068 3.892 3.960 0.000 0.000 0.209 71 G C 0.537 175.279 174.900 -0.262 0.000 1.157 71 G CA 0.047 45.099 45.100 -0.080 0.000 0.779 71 G HN 0.659 nan 8.290 nan 0.000 0.539 72 H N -0.477 118.590 119.070 -0.004 0.000 2.674 72 H HA 0.336 4.892 4.556 -0.000 0.000 0.235 72 H C 1.490 176.826 175.328 0.013 0.000 1.330 72 H CA -0.522 55.530 56.048 0.006 0.000 1.052 72 H CB 0.376 30.145 29.762 0.012 0.000 1.954 72 H HN 0.068 nan 8.280 nan 0.000 0.566 73 L N -0.254 121.011 121.223 0.070 0.000 2.191 73 L HA -0.144 4.196 4.340 0.000 0.000 0.212 73 L C 1.116 178.016 176.870 0.049 0.000 1.103 73 L CA 1.216 56.097 54.840 0.068 0.000 0.769 73 L CB 0.077 42.148 42.059 0.020 0.000 0.908 73 L HN 0.415 nan 8.230 nan 0.000 0.438 74 D N -0.826 119.594 120.400 0.033 0.000 2.349 74 D HA -0.057 4.583 4.640 0.000 0.000 0.224 74 D C 0.270 176.589 176.300 0.032 0.000 1.029 74 D CA 0.819 54.832 54.000 0.021 0.000 0.879 74 D CB 0.256 41.059 40.800 0.005 0.000 0.906 74 D HN 0.229 nan 8.370 nan 0.000 0.528 75 D N -0.406 120.032 120.400 0.063 0.000 3.216 75 D HA 0.093 4.733 4.640 0.000 0.000 0.348 75 D C 1.365 177.694 176.300 0.048 0.000 1.407 75 D CA -0.131 53.902 54.000 0.054 0.000 0.744 75 D CB -0.157 40.691 40.800 0.080 0.000 1.264 75 D HN -0.116 nan 8.370 nan 0.000 0.543 76 L N 0.281 121.519 121.223 0.026 0.000 2.042 76 L HA -0.021 4.319 4.340 0.000 0.000 0.210 76 L C -0.601 176.251 176.870 -0.030 0.000 1.076 76 L CA 1.362 56.203 54.840 0.002 0.000 0.749 76 L CB -1.226 40.821 42.059 -0.021 0.000 0.893 76 L HN 0.213 nan 8.230 nan 0.000 0.432 77 P HA -0.150 nan 4.420 nan 0.000 0.216 77 P C 1.516 178.839 177.300 0.038 0.000 1.150 77 P CA 1.767 64.790 63.100 -0.128 0.000 0.837 77 P CB -0.122 31.415 31.700 -0.271 0.000 0.786 78 G N -0.225 108.589 108.800 0.022 0.000 2.404 78 G HA2 -0.124 3.836 3.960 0.000 0.000 0.213 78 G HA3 -0.124 3.836 3.960 0.000 0.000 0.213 78 G C 1.635 176.539 174.900 0.006 0.000 1.189 78 G CA 0.732 45.857 45.100 0.043 0.000 0.796 78 G HN 0.283 nan 8.290 nan 0.000 0.532 79 A N 0.216 123.004 122.820 -0.053 0.000 2.019 79 A HA 0.194 4.514 4.320 0.000 0.000 0.219 79 A C 2.075 179.607 177.584 -0.086 0.000 1.164 79 A CA 0.903 52.839 52.037 -0.168 0.000 0.644 79 A CB -0.240 18.543 19.000 -0.362 0.000 0.805 79 A HN 0.352 nan 8.150 nan 0.000 0.449 80 L N -1.001 120.216 121.223 -0.011 0.000 2.769 80 L HA 0.128 4.468 4.340 0.000 0.000 0.240 80 L C 2.143 179.067 176.870 0.090 0.000 1.163 80 L CA 0.418 55.274 54.840 0.026 0.000 0.962 80 L CB 0.084 42.151 42.059 0.014 0.000 1.258 80 L HN 0.386 nan 8.230 nan 0.000 0.513 81 S N 1.229 116.996 115.700 0.111 0.000 2.387 81 S HA -0.228 4.242 4.470 0.000 0.000 0.230 81 S C 1.764 176.388 174.600 0.040 0.000 1.035 81 S CA 2.201 60.471 58.200 0.116 0.000 1.014 81 S CB -0.107 63.152 63.200 0.098 0.000 0.836 81 S HN 0.696 nan 8.310 nan 0.000 0.466 82 D N 0.140 120.563 120.400 0.039 0.000 2.178 82 D HA -0.102 4.538 4.640 0.000 0.000 0.202 82 D C 1.799 178.150 176.300 0.084 0.000 0.974 82 D CA 0.705 54.727 54.000 0.036 0.000 0.841 82 D CB -0.353 40.466 40.800 0.030 0.000 0.953 82 D HN 0.381 nan 8.370 nan 0.000 0.478 83 L N 0.962 122.256 121.223 0.118 0.000 2.270 83 L HA 0.010 4.350 4.340 0.000 0.000 0.210 83 L C 2.649 179.682 176.870 0.272 0.000 1.104 83 L CA 0.765 55.739 54.840 0.224 0.000 0.804 83 L CB -0.841 41.316 42.059 0.164 0.000 0.937 83 L HN 0.078 nan 8.230 nan 0.000 0.450 84 S N -0.544 115.248 115.700 0.152 0.000 2.371 84 S HA -0.140 4.330 4.470 0.000 0.000 0.224 84 S C 1.771 176.455 174.600 0.141 0.000 1.029 84 S CA 1.444 59.718 58.200 0.123 0.000 0.978 84 S CB -0.238 63.023 63.200 0.103 0.000 0.833 84 S HN 0.561 nan 8.310 nan 0.000 0.466 85 N N 0.613 119.384 118.700 0.118 0.000 2.120 85 N HA -0.071 4.669 4.740 0.000 0.000 0.188 85 N C 1.698 177.302 175.510 0.156 0.000 1.024 85 N CA 1.297 54.447 53.050 0.167 0.000 0.852 85 N CB -0.243 38.221 38.487 -0.038 0.000 1.003 85 N HN 0.289 nan 8.380 nan 0.000 0.424 86 L N 0.688 121.985 121.223 0.123 0.000 2.005 86 L HA -0.123 4.217 4.340 0.000 0.000 0.207 86 L C 1.634 178.513 176.870 0.014 0.000 1.072 86 L CA 1.957 56.825 54.840 0.047 0.000 0.744 86 L CB -0.639 41.423 42.059 0.006 0.000 0.895 86 L HN 0.160 nan 8.230 nan 0.000 0.433 87 H N -0.903 118.220 119.070 0.089 0.000 2.403 87 H HA 0.192 4.748 4.556 0.000 0.000 0.298 87 H C 2.000 177.370 175.328 0.070 0.000 1.059 87 H CA 1.268 57.379 56.048 0.106 0.000 1.363 87 H CB -0.246 29.649 29.762 0.223 0.000 1.410 87 H HN 0.490 nan 8.280 nan 0.000 0.528 88 A N 0.164 123.068 122.820 0.140 0.000 1.871 88 A HA -0.055 4.265 4.320 0.000 0.000 0.211 88 A C 1.738 179.267 177.584 -0.092 0.000 1.207 88 A CA 0.855 52.875 52.037 -0.027 0.000 0.620 88 A CB -0.256 18.647 19.000 -0.162 0.000 0.860 88 A HN 0.417 nan 8.150 nan 0.000 0.450 89 H N 0.039 119.108 119.070 -0.002 0.000 2.372 89 H HA 0.048 4.604 4.556 0.000 0.000 0.301 89 H C 1.574 176.895 175.328 -0.011 0.000 1.065 89 H CA 1.413 57.451 56.048 -0.018 0.000 1.364 89 H CB 0.135 29.871 29.762 -0.043 0.000 1.406 89 H HN 0.421 nan 8.280 nan 0.000 0.521 90 K N 0.600 121.069 120.400 0.116 0.000 2.108 90 K HA 0.098 4.418 4.320 0.000 0.000 0.204 90 K C 2.345 178.956 176.600 0.019 0.000 1.036 90 K CA 0.265 56.578 56.287 0.044 0.000 0.965 90 K CB -0.058 32.449 32.500 0.012 0.000 0.804 90 K HN 0.136 nan 8.250 nan 0.000 0.454 91 L N 0.716 121.944 121.223 0.009 0.000 2.270 91 L HA 0.052 4.392 4.340 0.000 0.000 0.210 91 L C 0.035 176.962 176.870 0.095 0.000 1.104 91 L CA 0.188 55.039 54.840 0.018 0.000 0.804 91 L CB -0.308 41.718 42.059 -0.056 0.000 0.937 91 L HN 0.146 nan 8.230 nan 0.000 0.450 92 R N -0.360 120.192 120.500 0.087 0.000 3.205 92 R HA -0.129 4.211 4.340 0.000 0.000 0.249 92 R C -0.746 175.660 176.300 0.177 0.000 0.937 92 R CA 0.018 56.178 56.100 0.100 0.000 0.641 92 R CB -2.399 27.947 30.300 0.076 0.000 1.114 92 R HN 0.012 nan 8.270 nan 0.000 0.451 93 V N 1.052 121.059 119.914 0.155 0.000 2.508 93 V HA 0.025 4.145 4.120 0.000 0.000 0.281 93 V C 1.095 177.280 176.094 0.152 0.000 1.041 93 V CA -0.323 62.011 62.300 0.056 0.000 1.016 93 V CB 1.155 32.929 31.823 -0.081 0.000 0.984 93 V HN 0.287 nan 8.190 nan 0.000 0.478 94 D N 8.171 128.675 120.400 0.174 0.000 2.487 94 D HA 0.033 4.673 4.640 0.000 0.000 0.243 94 D C -1.072 175.335 176.300 0.179 0.000 1.154 94 D CA -1.497 52.603 54.000 0.167 0.000 0.876 94 D CB 1.736 42.653 40.800 0.195 0.000 1.161 94 D HN 0.294 nan 8.370 nan 0.000 0.478 95 P HA -0.156 nan 4.420 nan 0.000 0.219 95 P C 1.599 179.009 177.300 0.183 0.000 1.146 95 P CA 0.443 63.647 63.100 0.173 0.000 0.808 95 P CB 0.346 32.053 31.700 0.011 0.000 0.779 96 V N 0.944 120.921 119.914 0.105 0.000 2.594 96 V HA -0.205 3.915 4.120 0.000 0.000 0.253 96 V C 2.420 178.526 176.094 0.020 0.000 1.069 96 V CA 1.691 64.022 62.300 0.052 0.000 1.082 96 V CB -1.276 30.569 31.823 0.038 0.000 0.680 96 V HN 0.183 nan 8.190 nan 0.000 0.469 97 N N -0.169 118.547 118.700 0.027 0.000 2.244 97 N HA -0.122 4.618 4.740 0.000 0.000 0.183 97 N C 1.710 177.114 175.510 -0.177 0.000 1.016 97 N CA 1.377 54.363 53.050 -0.106 0.000 0.866 97 N CB -0.296 38.068 38.487 -0.205 0.000 0.980 97 N HN 0.459 nan 8.380 nan 0.000 0.430 98 F N 1.772 121.658 119.950 -0.107 0.000 2.234 98 F HA -0.024 4.503 4.527 0.000 0.000 0.299 98 F C 2.288 178.029 175.800 -0.097 0.000 1.087 98 F CA 0.941 58.879 58.000 -0.103 0.000 1.340 98 F CB -0.014 38.922 39.000 -0.106 0.000 1.031 98 F HN -0.057 nan 8.300 nan 0.000 0.500 99 K N 0.061 120.501 120.400 0.067 0.000 2.155 99 K HA -0.066 4.254 4.320 0.000 0.000 0.203 99 K C 1.978 178.536 176.600 -0.070 0.000 1.052 99 K CA 0.948 57.239 56.287 0.006 0.000 0.948 99 K CB -0.241 32.250 32.500 -0.014 0.000 0.728 99 K HN 0.296 nan 8.250 nan 0.000 0.448 100 L N 0.497 121.599 121.223 -0.201 0.000 2.027 100 L HA -0.161 4.179 4.340 0.000 0.000 0.206 100 L C 2.389 179.134 176.870 -0.209 0.000 1.074 100 L CA 0.540 55.126 54.840 -0.423 0.000 0.745 100 L CB -0.435 41.188 42.059 -0.727 0.000 0.898 100 L HN 0.150 nan 8.230 nan 0.000 0.433 101 L N -0.464 120.660 121.223 -0.165 0.000 2.046 101 L HA -0.150 4.190 4.340 0.000 0.000 0.208 101 L C 2.598 179.448 176.870 -0.032 0.000 1.077 101 L CA 1.713 56.485 54.840 -0.113 0.000 0.747 101 L CB -0.534 41.426 42.059 -0.165 0.000 0.896 101 L HN 0.076 nan 8.230 nan 0.000 0.432 102 S N -1.112 114.591 115.700 0.005 0.000 2.359 102 S HA -0.308 4.162 4.470 0.000 0.000 0.224 102 S C 1.963 176.617 174.600 0.089 0.000 1.035 102 S CA 1.598 59.833 58.200 0.059 0.000 1.018 102 S CB -0.711 62.532 63.200 0.073 0.000 0.876 102 S HN 0.788 nan 8.310 nan 0.000 0.448 103 H N 0.555 119.633 119.070 0.014 0.000 2.352 103 H HA -0.071 4.485 4.556 0.000 0.000 0.299 103 H C 2.066 177.424 175.328 0.049 0.000 1.097 103 H CA 1.759 57.836 56.048 0.047 0.000 1.311 103 H CB -0.780 29.005 29.762 0.038 0.000 1.377 103 H HN 0.379 nan 8.280 nan 0.000 0.504 104 C N -0.137 119.095 119.300 -0.113 0.000 2.432 104 C HA -0.009 4.451 4.460 0.000 0.000 0.280 104 C C 2.778 177.685 174.990 -0.137 0.000 1.353 104 C CA 0.674 59.603 59.018 -0.149 0.000 1.766 104 C CB -1.179 26.563 27.740 0.003 0.000 1.924 104 C HN 0.610 nan 8.230 nan 0.000 0.509 105 L N 0.416 121.600 121.223 -0.064 0.000 2.044 105 L HA 0.013 4.353 4.340 0.000 0.000 0.205 105 L C 2.297 179.130 176.870 -0.063 0.000 1.075 105 L CA 1.766 56.600 54.840 -0.010 0.000 0.747 105 L CB -0.621 41.491 42.059 0.089 0.000 0.903 105 L HN 0.264 nan 8.230 nan 0.000 0.435 106 L N -1.246 119.941 121.223 -0.060 0.000 2.083 106 L HA -0.198 4.142 4.340 0.000 0.000 0.209 106 L C 2.466 179.078 176.870 -0.430 0.000 1.083 106 L CA 1.306 56.072 54.840 -0.123 0.000 0.752 106 L CB -0.754 41.339 42.059 0.058 0.000 0.899 106 L HN 0.234 nan 8.230 nan 0.000 0.433 107 S N -0.736 114.732 115.700 -0.387 0.000 2.368 107 S HA -0.174 4.296 4.470 0.000 0.000 0.225 107 S C 2.010 176.374 174.600 -0.394 0.000 1.030 107 S CA 1.850 59.807 58.200 -0.406 0.000 0.999 107 S CB -0.324 62.648 63.200 -0.380 0.000 0.844 107 S HN 0.447 nan 8.310 nan 0.000 0.459 108 T N 2.470 116.835 114.554 -0.315 0.000 2.746 108 T HA -0.003 4.347 4.350 0.000 0.000 0.267 108 T C 1.625 176.076 174.700 -0.414 0.000 1.039 108 T CA 0.869 62.799 62.100 -0.283 0.000 1.142 108 T CB -0.308 68.464 68.868 -0.160 0.000 0.866 108 T HN 0.104 nan 8.240 nan 0.000 0.444 109 L N 1.065 122.004 121.223 -0.474 0.000 2.141 109 L HA 0.162 4.502 4.340 0.000 0.000 0.209 109 L C 2.711 179.190 176.870 -0.652 0.000 1.094 109 L CA 1.153 55.679 54.840 -0.523 0.000 0.763 109 L CB -1.244 40.622 42.059 -0.322 0.000 0.908 109 L HN 0.237 nan 8.230 nan 0.000 0.437 110 A N -1.450 120.808 122.820 -0.937 0.000 2.015 110 A HA -0.089 4.231 4.320 0.000 0.000 0.219 110 A C 2.377 179.696 177.584 -0.441 0.000 1.163 110 A CA 1.436 52.978 52.037 -0.825 0.000 0.646 110 A CB -0.593 17.926 19.000 -0.801 0.000 0.806 110 A HN 0.207 nan 8.150 nan 0.000 0.448 111 V N -0.676 118.959 119.914 -0.466 0.000 2.379 111 V HA -0.154 3.966 4.120 0.000 0.000 0.245 111 V C 2.189 177.979 176.094 -0.506 0.000 1.044 111 V CA 1.805 63.817 62.300 -0.479 0.000 1.036 111 V CB -0.794 30.666 31.823 -0.605 0.000 0.664 111 V HN 0.669 nan 8.190 nan 0.000 0.453 112 H N -1.034 117.852 119.070 -0.307 0.000 2.562 112 H HA 0.333 4.889 4.556 0.000 0.000 0.267 112 H C 0.705 175.950 175.328 -0.139 0.000 0.959 112 H CA 0.570 56.479 56.048 -0.232 0.000 1.204 112 H CB 0.654 30.206 29.762 -0.351 0.000 1.430 112 H HN 0.306 nan 8.280 nan 0.000 0.545 113 L N 2.325 123.513 121.223 -0.058 0.000 2.861 113 L HA 0.185 4.525 4.340 0.000 0.000 0.290 113 L C -1.713 175.174 176.870 0.029 0.000 1.346 113 L CA -1.040 53.809 54.840 0.016 0.000 0.779 113 L CB 1.573 43.666 42.059 0.058 0.000 1.143 113 L HN -0.076 nan 8.230 nan 0.000 0.548 114 P HA -0.166 nan 4.420 nan 0.000 0.218 114 P C 0.689 178.038 177.300 0.081 0.000 1.148 114 P CA 1.399 64.512 63.100 0.022 0.000 0.822 114 P CB 0.313 31.999 31.700 -0.023 0.000 0.784 115 N N -0.226 118.513 118.700 0.064 0.000 2.416 115 N HA -0.042 4.698 4.740 0.000 0.000 0.177 115 N C 1.249 176.805 175.510 0.077 0.000 1.036 115 N CA 0.836 53.923 53.050 0.062 0.000 0.901 115 N CB -0.181 38.332 38.487 0.042 0.000 0.976 115 N HN 0.313 nan 8.380 nan 0.000 0.444 116 D N -0.415 120.045 120.400 0.101 0.000 2.355 116 D HA -0.024 4.616 4.640 0.000 0.000 0.206 116 D C -0.028 176.359 176.300 0.144 0.000 1.010 116 D CA -0.024 54.038 54.000 0.104 0.000 0.875 116 D CB 0.118 40.978 40.800 0.101 0.000 0.966 116 D HN 0.072 nan 8.370 nan 0.000 0.512 117 F N 3.559 123.515 119.950 0.011 0.000 2.662 117 F HA 0.049 4.576 4.527 0.000 0.000 0.365 117 F C 0.923 176.745 175.800 0.036 0.000 1.222 117 F CA -0.401 57.605 58.000 0.011 0.000 1.315 117 F CB -0.563 38.414 39.000 -0.039 0.000 1.711 117 F HN -0.269 nan 8.300 nan 0.000 0.651 118 T N 0.768 115.282 114.554 -0.067 0.000 2.849 118 T HA 0.262 4.612 4.350 0.000 0.000 0.284 118 T C -1.569 173.049 174.700 -0.136 0.000 1.004 118 T CA -1.637 60.431 62.100 -0.054 0.000 1.021 118 T CB 1.323 70.177 68.868 -0.023 0.000 1.013 118 T HN 0.097 nan 8.240 nan 0.000 0.527 119 P HA -0.057 nan 4.420 nan 0.000 0.216 119 P C 1.649 178.894 177.300 -0.091 0.000 1.153 119 P CA 1.583 64.648 63.100 -0.058 0.000 0.858 119 P CB -0.294 31.388 31.700 -0.029 0.000 0.789 120 A N -0.785 121.992 122.820 -0.071 0.000 1.898 120 A HA -0.141 4.179 4.320 0.000 0.000 0.216 120 A C 2.297 179.841 177.584 -0.067 0.000 1.181 120 A CA 1.744 53.745 52.037 -0.060 0.000 0.620 120 A CB -1.624 17.354 19.000 -0.037 0.000 0.819 120 A HN 0.039 nan 8.150 nan 0.000 0.442 121 V N -0.521 119.337 119.914 -0.094 0.000 2.548 121 V HA -0.253 3.867 4.120 0.000 0.000 0.249 121 V C 2.363 178.369 176.094 -0.146 0.000 1.055 121 V CA 2.095 64.337 62.300 -0.095 0.000 1.065 121 V CB -1.072 30.697 31.823 -0.091 0.000 0.681 121 V HN 0.846 nan 8.190 nan 0.000 0.462 122 H N 0.302 119.088 119.070 -0.473 0.000 2.353 122 H HA -0.163 4.393 4.556 0.000 0.000 0.300 122 H C 2.267 177.495 175.328 -0.166 0.000 1.090 122 H CA 1.346 57.062 56.048 -0.554 0.000 1.327 122 H CB 0.154 29.525 29.762 -0.650 0.000 1.383 122 H HN 0.421 nan 8.280 nan 0.000 0.508 123 A N 0.109 122.884 122.820 -0.075 0.000 1.877 123 A HA -0.153 4.167 4.320 0.000 0.000 0.216 123 A C 2.585 180.179 177.584 0.017 0.000 1.186 123 A CA 1.723 53.716 52.037 -0.073 0.000 0.620 123 A CB -0.718 18.227 19.000 -0.091 0.000 0.822 123 A HN 0.477 nan 8.150 nan 0.000 0.443 124 S N -0.378 115.336 115.700 0.024 0.000 2.368 124 S HA -0.092 4.378 4.470 0.000 0.000 0.224 124 S C 1.775 176.454 174.600 0.132 0.000 1.029 124 S CA 1.256 59.490 58.200 0.056 0.000 0.988 124 S CB -0.364 62.852 63.200 0.027 0.000 0.838 124 S HN 0.344 nan 8.310 nan 0.000 0.462 125 L N 2.074 123.392 121.223 0.158 0.000 2.127 125 L HA -0.108 4.232 4.340 0.000 0.000 0.211 125 L C 1.991 179.046 176.870 0.308 0.000 1.089 125 L CA 1.722 56.730 54.840 0.279 0.000 0.757 125 L CB -1.068 41.169 42.059 0.297 0.000 0.899 125 L HN 0.318 nan 8.230 nan 0.000 0.434 126 D N -1.165 119.379 120.400 0.240 0.000 2.149 126 D HA -0.159 4.481 4.640 0.000 0.000 0.201 126 D C 2.045 178.420 176.300 0.125 0.000 0.972 126 D CA 1.041 55.159 54.000 0.196 0.000 0.835 126 D CB 0.190 41.097 40.800 0.179 0.000 0.966 126 D HN 0.240 nan 8.370 nan 0.000 0.476 127 K N -0.564 119.906 120.400 0.117 0.000 2.103 127 K HA -0.080 4.240 4.320 0.000 0.000 0.204 127 K C 1.970 178.631 176.600 0.102 0.000 1.052 127 K CA 0.679 57.015 56.287 0.080 0.000 0.945 127 K CB -0.316 32.224 32.500 0.067 0.000 0.722 127 K HN 0.209 nan 8.250 nan 0.000 0.443 128 F N 2.271 122.225 119.950 0.007 0.000 2.102 128 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 128 F C 1.731 177.520 175.800 -0.019 0.000 1.105 128 F CA 1.283 59.273 58.000 -0.016 0.000 1.239 128 F CB -0.321 38.667 39.000 -0.019 0.000 0.991 128 F HN -0.137 nan 8.300 nan 0.000 0.474 129 L N -0.622 120.472 121.223 -0.215 0.000 2.141 129 L HA -0.183 4.157 4.340 0.000 0.000 0.209 129 L C 2.520 179.267 176.870 -0.205 0.000 1.094 129 L CA 1.239 55.894 54.840 -0.310 0.000 0.763 129 L CB -0.809 41.217 42.059 -0.055 0.000 0.908 129 L HN 0.099 nan 8.230 nan 0.000 0.437 130 S N -0.679 114.957 115.700 -0.106 0.000 2.368 130 S HA -0.151 4.319 4.470 0.000 0.000 0.224 130 S C 2.202 176.719 174.600 -0.138 0.000 1.029 130 S CA 1.468 59.615 58.200 -0.088 0.000 0.988 130 S CB -0.084 63.092 63.200 -0.040 0.000 0.838 130 S HN 0.366 nan 8.310 nan 0.000 0.462 131 S N 1.317 116.931 115.700 -0.143 0.000 2.356 131 S HA -0.075 4.395 4.470 0.000 0.000 0.223 131 S C 2.051 176.527 174.600 -0.206 0.000 1.032 131 S CA 1.126 59.240 58.200 -0.144 0.000 1.005 131 S CB -0.513 62.633 63.200 -0.089 0.000 0.867 131 S HN 0.312 nan 8.310 nan 0.000 0.449 132 V N 1.824 121.555 119.914 -0.305 0.000 2.332 132 V HA -0.183 3.937 4.120 0.000 0.000 0.248 132 V C 2.458 178.389 176.094 -0.271 0.000 1.055 132 V CA 1.944 64.057 62.300 -0.311 0.000 1.038 132 V CB -0.898 30.645 31.823 -0.466 0.000 0.651 132 V HN 0.434 nan 8.190 nan 0.000 0.450 133 S N -0.526 115.013 115.700 -0.268 0.000 2.368 133 S HA -0.204 4.266 4.470 0.000 0.000 0.225 133 S C 2.081 176.384 174.600 -0.495 0.000 1.030 133 S CA 1.920 59.880 58.200 -0.400 0.000 0.999 133 S CB -0.435 62.637 63.200 -0.213 0.000 0.844 133 S HN 0.686 nan 8.310 nan 0.000 0.459 134 T N 2.233 116.607 114.554 -0.301 0.000 2.684 134 T HA -0.085 4.265 4.350 0.000 0.000 0.267 134 T C 1.938 176.503 174.700 -0.226 0.000 1.036 134 T CA 1.381 63.335 62.100 -0.243 0.000 1.148 134 T CB -0.497 68.270 68.868 -0.168 0.000 0.863 134 T HN 0.189 nan 8.240 nan 0.000 0.436 135 V N 1.499 121.291 119.914 -0.205 0.000 2.407 135 V HA -0.098 4.022 4.120 0.000 0.000 0.248 135 V C 2.382 178.454 176.094 -0.036 0.000 1.055 135 V CA 1.426 63.651 62.300 -0.125 0.000 1.049 135 V CB -0.625 31.124 31.823 -0.124 0.000 0.662 135 V HN 0.470 nan 8.190 nan 0.000 0.455 136 L N 0.360 121.454 121.223 -0.215 0.000 2.395 136 L HA -0.049 4.291 4.340 0.000 0.000 0.218 136 L C 2.384 179.096 176.870 -0.265 0.000 1.130 136 L CA 1.628 56.332 54.840 -0.226 0.000 0.826 136 L CB -0.729 41.118 42.059 -0.353 0.000 0.941 136 L HN 0.561 nan 8.230 nan 0.000 0.451 137 T N -5.284 109.029 114.554 -0.403 0.000 3.044 137 T HA 0.119 4.469 4.350 0.000 0.000 0.250 137 T C 0.897 175.513 174.700 -0.140 0.000 1.081 137 T CA -0.188 61.731 62.100 -0.302 0.000 1.040 137 T CB 0.180 68.802 68.868 -0.409 0.000 0.962 137 T HN -0.005 nan 8.240 nan 0.000 0.506 138 S N 1.649 117.314 115.700 -0.058 0.000 2.562 138 S HA 0.420 4.890 4.470 0.000 0.000 0.275 138 S C -0.206 174.421 174.600 0.046 0.000 1.281 138 S CA -0.773 57.451 58.200 0.040 0.000 1.045 138 S CB 1.017 64.294 63.200 0.129 0.000 0.962 138 S HN 0.337 nan 8.310 nan 0.000 0.503 139 K N 2.817 123.180 120.400 -0.062 0.000 2.354 139 K HA 0.214 4.534 4.320 0.000 0.000 0.257 139 K C -0.909 175.712 176.600 0.035 0.000 1.062 139 K CA -0.284 55.857 56.287 -0.244 0.000 0.971 139 K CB 0.336 32.590 32.500 -0.409 0.000 1.305 139 K HN 0.747 nan 8.250 nan 0.000 0.449 140 Y N 1.446 121.787 120.300 0.068 0.000 2.774 140 Y HA 0.347 4.897 4.550 -0.000 0.000 0.305 140 Y C -0.185 175.757 175.900 0.070 0.000 1.067 140 Y CA -1.243 56.888 58.100 0.052 0.000 1.304 140 Y CB -0.085 38.385 38.460 0.016 0.000 1.209 140 Y HN 0.396 nan 8.280 nan 0.000 0.543 141 R N 0.000 120.527 120.500 0.045 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.108 56.100 0.012 0.000 0.921 141 R CB 0.000 30.258 30.300 -0.070 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535