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 1gdi_1_A DATA FIRST_RESID 1 DATA SEQUENCE GALTESQAAL VKSSWEEFNA NIPKHTHRFF ILVLEIAPAA KDLFSFLKGT DATA SEQUENCE SEVPQNNPEL QAHAGKVFKL VYEAAIQLEV TGVVVTDATL KNLGSVHVSK DATA SEQUENCE GVADAHFPVV KEAILKTIKE VVGAKWSEEL NSAWTIAYDE LAIVIKKEMD DATA SEQUENCE DAA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.885 174.900 -0.025 0.000 0.946 1 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 2 A N -0.315 122.485 122.820 -0.033 0.000 2.297 2 A HA 0.556 4.877 4.320 0.001 0.000 0.230 2 A C 0.200 177.753 177.584 -0.052 0.000 2.091 2 A CA 0.072 52.085 52.037 -0.041 0.000 1.861 2 A CB -0.506 18.471 19.000 -0.037 0.000 0.755 2 A HN 1.559 nan 8.150 nan 0.000 0.905 3 L N 0.873 122.061 121.223 -0.058 0.000 3.162 3 L HA -0.123 4.218 4.340 0.001 0.000 0.673 3 L C 0.801 177.634 176.870 -0.061 0.000 1.045 3 L CA 1.491 56.289 54.840 -0.071 0.000 1.297 3 L CB -1.962 40.042 42.059 -0.091 0.000 1.732 3 L HN 1.213 nan 8.230 nan 0.000 0.855 4 T N -1.363 113.159 114.554 -0.053 0.000 2.849 4 T HA 0.310 4.661 4.350 0.001 0.000 0.284 4 T C 1.121 175.794 174.700 -0.044 0.000 1.004 4 T CA 0.028 62.102 62.100 -0.043 0.000 1.021 4 T CB 1.813 70.660 68.868 -0.035 0.000 1.013 4 T HN 0.469 nan 8.240 nan 0.000 0.527 5 E N 0.362 120.541 120.200 -0.036 0.000 2.204 5 E HA -0.133 4.218 4.350 0.001 0.000 0.195 5 E C 2.179 178.764 176.600 -0.024 0.000 0.990 5 E CA 1.536 57.918 56.400 -0.030 0.000 0.821 5 E CB -0.253 29.434 29.700 -0.021 0.000 0.750 5 E HN 0.799 nan 8.360 nan 0.000 0.477 6 S N -0.655 115.031 115.700 -0.023 0.000 2.414 6 S HA -0.106 4.365 4.470 0.001 0.000 0.227 6 S C 1.933 176.519 174.600 -0.024 0.000 1.022 6 S CA 0.508 58.698 58.200 -0.018 0.000 0.958 6 S CB -0.114 63.076 63.200 -0.017 0.000 0.797 6 S HN 0.238 nan 8.310 nan 0.000 0.493 7 Q N 1.241 121.017 119.800 -0.039 0.000 2.079 7 Q HA 0.130 4.471 4.340 0.001 0.000 0.200 7 Q C 2.573 178.532 176.000 -0.069 0.000 0.974 7 Q CA 1.372 57.142 55.803 -0.056 0.000 0.840 7 Q CB -0.511 28.186 28.738 -0.068 0.000 0.898 7 Q HN 0.745 nan 8.270 nan 0.000 0.430 8 A N 0.891 123.671 122.820 -0.067 0.000 1.933 8 A HA -0.125 4.196 4.320 0.001 0.000 0.218 8 A C 2.241 179.816 177.584 -0.015 0.000 1.175 8 A CA 1.591 53.585 52.037 -0.072 0.000 0.628 8 A CB -0.754 18.201 19.000 -0.076 0.000 0.814 8 A HN 0.402 nan 8.150 nan 0.000 0.444 9 A N -0.612 122.213 122.820 0.007 0.000 1.969 9 A HA 0.048 4.368 4.320 0.001 0.000 0.218 9 A C 2.153 179.776 177.584 0.064 0.000 1.169 9 A CA 1.325 53.388 52.037 0.043 0.000 0.635 9 A CB -0.473 18.545 19.000 0.031 0.000 0.810 9 A HN 0.462 nan 8.150 nan 0.000 0.445 10 L N -0.802 120.445 121.223 0.041 0.000 2.056 10 L HA -0.134 4.207 4.340 0.001 0.000 0.207 10 L C 2.555 179.499 176.870 0.124 0.000 1.078 10 L CA 0.954 55.835 54.840 0.068 0.000 0.749 10 L CB -0.350 41.725 42.059 0.027 0.000 0.901 10 L HN 0.245 nan 8.230 nan 0.000 0.433 11 V N 0.116 120.047 119.914 0.028 0.000 2.295 11 V HA -0.344 3.777 4.120 0.001 0.000 0.246 11 V C 2.515 178.745 176.094 0.226 0.000 1.049 11 V CA 2.128 64.396 62.300 -0.052 0.000 1.024 11 V CB -0.501 31.050 31.823 -0.454 0.000 0.648 11 V HN 0.448 nan 8.190 nan 0.000 0.447 12 K N -0.285 120.262 120.400 0.244 0.000 2.063 12 K HA -0.188 4.133 4.320 0.001 0.000 0.208 12 K C 2.378 179.131 176.600 0.256 0.000 1.048 12 K CA 1.930 58.388 56.287 0.286 0.000 0.928 12 K CB -0.274 32.400 32.500 0.290 0.000 0.713 12 K HN 0.379 nan 8.250 nan 0.000 0.442 13 S N 0.182 116.007 115.700 0.207 0.000 2.338 13 S HA -0.135 4.336 4.470 0.001 0.000 0.218 13 S C 1.962 176.671 174.600 0.181 0.000 1.032 13 S CA 1.525 59.821 58.200 0.160 0.000 0.999 13 S CB -0.337 62.938 63.200 0.124 0.000 0.905 13 S HN 0.652 nan 8.310 nan 0.000 0.439 14 S N 0.218 116.078 115.700 0.268 0.000 2.383 14 S HA -0.202 4.269 4.470 0.001 0.000 0.229 14 S C 1.560 176.353 174.600 0.321 0.000 1.030 14 S CA 1.387 59.769 58.200 0.303 0.000 1.002 14 S CB -0.923 62.558 63.200 0.467 0.000 0.829 14 S HN 0.753 nan 8.310 nan 0.000 0.467 15 W N 2.619 124.083 121.300 0.273 0.000 2.388 15 W HA 0.034 4.694 4.660 0.001 0.000 0.294 15 W C 1.964 178.528 176.519 0.076 0.000 1.212 15 W CA 1.372 58.833 57.345 0.194 0.000 1.271 15 W CB -0.280 29.143 29.460 -0.063 0.000 1.126 15 W HN 0.367 nan 8.180 nan 0.000 0.535 16 E N -0.030 120.078 120.200 -0.152 0.000 2.106 16 E HA -0.213 4.137 4.350 0.001 0.000 0.192 16 E C 1.884 178.338 176.600 -0.243 0.000 0.984 16 E CA 1.597 57.783 56.400 -0.356 0.000 0.806 16 E CB -0.312 29.317 29.700 -0.120 0.000 0.750 16 E HN 0.436 nan 8.360 nan 0.000 0.458 17 E N 0.212 120.356 120.200 -0.093 0.000 2.204 17 E HA -0.179 4.172 4.350 0.001 0.000 0.195 17 E C 1.709 178.247 176.600 -0.103 0.000 0.990 17 E CA 0.576 56.932 56.400 -0.073 0.000 0.821 17 E CB -0.129 29.557 29.700 -0.024 0.000 0.750 17 E HN 0.201 nan 8.360 nan 0.000 0.477 18 F N 2.146 121.912 119.950 -0.307 0.000 2.075 18 F HA -0.196 4.332 4.527 0.001 0.000 0.297 18 F C 1.909 177.587 175.800 -0.203 0.000 1.113 18 F CA 1.819 59.605 58.000 -0.356 0.000 1.218 18 F CB -0.162 38.560 39.000 -0.463 0.000 0.984 18 F HN -0.110 nan 8.300 nan 0.000 0.472 19 N N -0.026 118.468 118.700 -0.343 0.000 2.461 19 N HA 0.045 4.786 4.740 0.001 0.000 0.188 19 N C 1.388 176.708 175.510 -0.316 0.000 1.134 19 N CA 0.712 53.517 53.050 -0.408 0.000 0.878 19 N CB -0.062 38.043 38.487 -0.637 0.000 0.972 19 N HN 0.340 nan 8.380 nan 0.000 0.456 20 A N -0.214 122.459 122.820 -0.245 0.000 1.970 20 A HA 0.036 4.357 4.320 0.001 0.000 0.216 20 A C 0.974 178.437 177.584 -0.200 0.000 1.170 20 A CA 0.671 52.602 52.037 -0.176 0.000 0.645 20 A CB -0.174 18.756 19.000 -0.117 0.000 0.816 20 A HN 0.470 nan 8.150 nan 0.000 0.447 21 N N 0.241 118.778 118.700 -0.271 0.000 2.841 21 N HA 0.291 5.032 4.740 0.001 0.000 0.257 21 N C 0.381 175.537 175.510 -0.590 0.000 1.396 21 N CA -0.397 52.387 53.050 -0.443 0.000 0.823 21 N CB 0.370 38.507 38.487 -0.584 0.000 1.162 21 N HN 0.049 nan 8.380 nan 0.000 0.503 22 I N 2.277 122.591 120.570 -0.426 0.000 2.226 22 I HA -0.084 4.087 4.170 0.001 0.000 0.245 22 I C -0.788 175.124 176.117 -0.341 0.000 1.100 22 I CA 0.949 61.990 61.300 -0.431 0.000 1.374 22 I CB -1.743 36.112 38.000 -0.243 0.000 1.057 22 I HN 0.432 nan 8.210 nan 0.000 0.413 23 P HA -0.185 nan 4.420 nan 0.000 0.215 23 P C 1.837 179.040 177.300 -0.160 0.000 1.157 23 P CA 1.627 64.623 63.100 -0.173 0.000 0.868 23 P CB -0.050 31.555 31.700 -0.159 0.000 0.788 24 K N -1.101 119.128 120.400 -0.284 0.000 1.984 24 K HA -0.170 4.151 4.320 0.001 0.000 0.209 24 K C 2.166 178.663 176.600 -0.172 0.000 1.046 24 K CA 1.324 57.459 56.287 -0.252 0.000 0.934 24 K CB -0.407 31.836 32.500 -0.429 0.000 0.717 24 K HN 0.169 nan 8.250 nan 0.000 0.438 25 H N -0.132 118.788 119.070 -0.250 0.000 2.389 25 H HA -0.059 4.498 4.556 0.001 0.000 0.299 25 H C 2.242 177.499 175.328 -0.118 0.000 1.081 25 H CA 1.834 57.698 56.048 -0.306 0.000 1.345 25 H CB -0.633 28.652 29.762 -0.796 0.000 1.393 25 H HN 0.468 nan 8.280 nan 0.000 0.520 26 T N -1.548 112.980 114.554 -0.043 0.000 3.023 26 T HA -0.150 4.201 4.350 0.001 0.000 0.266 26 T C 1.935 176.865 174.700 0.382 0.000 1.093 26 T CA 1.264 63.517 62.100 0.256 0.000 1.129 26 T CB -0.362 68.646 68.868 0.233 0.000 0.899 26 T HN 0.449 nan 8.240 nan 0.000 0.491 27 H N 1.412 120.577 119.070 0.158 0.000 2.326 27 H HA 0.130 4.687 4.556 0.001 0.000 0.301 27 H C 2.541 177.981 175.328 0.187 0.000 1.081 27 H CA 1.629 57.775 56.048 0.164 0.000 1.334 27 H CB -0.232 29.560 29.762 0.051 0.000 1.385 27 H HN 0.172 nan 8.280 nan 0.000 0.504 28 R N 0.138 120.677 120.500 0.065 0.000 2.080 28 R HA -0.143 4.198 4.340 0.001 0.000 0.236 28 R C 2.269 178.605 176.300 0.060 0.000 1.137 28 R CA 1.829 57.946 56.100 0.028 0.000 0.943 28 R CB -1.582 28.801 30.300 0.138 0.000 0.846 28 R HN 0.456 nan 8.270 nan 0.000 0.431 29 F N 0.045 120.009 119.950 0.022 0.000 2.087 29 F HA -0.229 4.299 4.527 0.001 0.000 0.299 29 F C 1.735 177.415 175.800 -0.200 0.000 1.100 29 F CA 1.735 59.712 58.000 -0.039 0.000 1.226 29 F CB -0.636 38.417 39.000 0.089 0.000 0.983 29 F HN 0.047 nan 8.300 nan 0.000 0.479 30 F N 0.377 120.174 119.950 -0.255 0.000 2.186 30 F HA -0.161 4.367 4.527 0.001 0.000 0.299 30 F C 2.433 178.048 175.800 -0.309 0.000 1.090 30 F CA 0.974 58.742 58.000 -0.388 0.000 1.307 30 F CB -0.724 38.163 39.000 -0.189 0.000 1.019 30 F HN -0.030 nan 8.300 nan 0.000 0.489 31 I N -0.013 120.473 120.570 -0.140 0.000 2.194 31 I HA -0.318 3.853 4.170 0.001 0.000 0.246 31 I C 2.277 178.311 176.117 -0.138 0.000 1.093 31 I CA 1.705 62.915 61.300 -0.149 0.000 1.355 31 I CB -1.097 36.785 38.000 -0.198 0.000 1.046 31 I HN 0.189 nan 8.210 nan 0.000 0.413 32 L N -0.215 120.902 121.223 -0.176 0.000 2.201 32 L HA -0.140 4.200 4.340 0.001 0.000 0.212 32 L C 2.578 179.318 176.870 -0.217 0.000 1.105 32 L CA 0.534 55.276 54.840 -0.164 0.000 0.775 32 L CB -0.623 41.361 42.059 -0.125 0.000 0.913 32 L HN 0.021 nan 8.230 nan 0.000 0.440 33 V N -0.275 119.430 119.914 -0.348 0.000 2.358 33 V HA -0.248 3.872 4.120 0.001 0.000 0.246 33 V C 2.237 178.269 176.094 -0.104 0.000 1.047 33 V CA 1.388 63.519 62.300 -0.282 0.000 1.035 33 V CB -0.293 31.295 31.823 -0.391 0.000 0.658 33 V HN 0.272 nan 8.190 nan 0.000 0.452 34 L N -0.363 120.817 121.223 -0.072 0.000 2.313 34 L HA 0.016 4.356 4.340 0.001 0.000 0.214 34 L C 2.322 179.180 176.870 -0.021 0.000 1.119 34 L CA 1.330 56.161 54.840 -0.015 0.000 0.809 34 L CB -0.960 41.101 42.059 0.003 0.000 0.933 34 L HN 0.405 nan 8.230 nan 0.000 0.449 35 E N -0.573 119.601 120.200 -0.043 0.000 2.208 35 E HA -0.096 4.254 4.350 0.001 0.000 0.193 35 E C 2.175 178.758 176.600 -0.029 0.000 0.988 35 E CA 0.896 57.275 56.400 -0.035 0.000 0.828 35 E CB 0.103 29.776 29.700 -0.045 0.000 0.763 35 E HN 0.474 nan 8.360 nan 0.000 0.478 36 I N 0.412 120.962 120.570 -0.035 0.000 2.494 36 I HA -0.032 4.139 4.170 0.001 0.000 0.250 36 I C 1.045 177.163 176.117 0.002 0.000 1.112 36 I CA 0.453 61.740 61.300 -0.021 0.000 1.438 36 I CB 0.391 38.371 38.000 -0.033 0.000 1.111 36 I HN -0.110 nan 8.210 nan 0.000 0.431 37 A N 0.711 123.538 122.820 0.013 0.000 3.127 37 A HA 0.425 4.746 4.320 0.001 0.000 0.319 37 A C -1.968 175.643 177.584 0.045 0.000 1.104 37 A CA -0.898 51.163 52.037 0.040 0.000 0.802 37 A CB -0.148 18.897 19.000 0.076 0.000 1.193 37 A HN -0.057 nan 8.150 nan 0.000 0.479 38 P HA -0.225 nan 4.420 nan 0.000 0.219 38 P C 1.503 178.828 177.300 0.041 0.000 1.144 38 P CA 1.939 65.057 63.100 0.030 0.000 0.806 38 P CB 0.190 31.901 31.700 0.019 0.000 0.771 39 A N 0.261 123.110 122.820 0.048 0.000 2.067 39 A HA 0.045 4.366 4.320 0.001 0.000 0.219 39 A C 2.338 179.956 177.584 0.057 0.000 1.158 39 A CA 1.508 53.575 52.037 0.050 0.000 0.661 39 A CB -1.278 17.757 19.000 0.059 0.000 0.801 39 A HN 0.234 nan 8.150 nan 0.000 0.452 40 A N -0.091 122.780 122.820 0.084 0.000 2.172 40 A HA -0.084 4.237 4.320 0.001 0.000 0.216 40 A C 1.987 179.668 177.584 0.161 0.000 1.154 40 A CA 1.586 53.683 52.037 0.100 0.000 0.701 40 A CB -0.430 18.673 19.000 0.171 0.000 0.789 40 A HN 0.572 nan 8.150 nan 0.000 0.465 41 K N 0.479 120.954 120.400 0.125 0.000 2.020 41 K HA -0.231 4.090 4.320 0.001 0.000 0.212 41 K C 0.960 177.598 176.600 0.064 0.000 1.050 41 K CA 1.912 58.270 56.287 0.118 0.000 0.929 41 K CB -0.361 32.171 32.500 0.052 0.000 0.714 41 K HN 0.497 nan 8.250 nan 0.000 0.443 42 D N 0.783 121.179 120.400 -0.007 0.000 2.354 42 D HA -0.156 4.484 4.640 0.001 0.000 0.216 42 D C 1.778 177.979 176.300 -0.165 0.000 0.970 42 D CA 0.867 54.825 54.000 -0.071 0.000 0.905 42 D CB 0.014 40.780 40.800 -0.056 0.000 0.903 42 D HN 0.355 nan 8.370 nan 0.000 0.508 43 L N -0.632 120.426 121.223 -0.275 0.000 2.418 43 L HA 0.032 4.373 4.340 0.001 0.000 0.218 43 L C 0.397 176.816 176.870 -0.751 0.000 1.125 43 L CA 0.183 54.702 54.840 -0.536 0.000 0.835 43 L CB -0.067 41.535 42.059 -0.761 0.000 0.953 43 L HN -0.160 nan 8.230 nan 0.000 0.454 44 F N 0.256 120.012 119.950 -0.324 0.000 2.371 44 F HA 0.131 4.659 4.527 0.001 0.000 0.363 44 F C 1.675 177.031 175.800 -0.740 0.000 1.122 44 F CA -0.694 56.934 58.000 -0.619 0.000 1.129 44 F CB 1.098 39.729 39.000 -0.616 0.000 1.173 44 F HN -0.083 nan 8.300 nan 0.000 0.489 45 S N 3.567 118.894 115.700 -0.622 0.000 2.380 45 S HA -0.298 4.173 4.470 0.001 0.000 0.229 45 S C 1.614 176.006 174.600 -0.347 0.000 1.043 45 S CA 1.766 59.723 58.200 -0.405 0.000 1.038 45 S CB -1.005 62.061 63.200 -0.223 0.000 0.872 45 S HN 0.547 nan 8.310 nan 0.000 0.456 46 F N 0.143 120.059 119.950 -0.056 0.000 2.797 46 F HA 0.531 5.058 4.527 0.001 0.000 0.302 46 F C 1.547 177.285 175.800 -0.104 0.000 1.130 46 F CA -0.579 57.372 58.000 -0.081 0.000 1.387 46 F CB -0.324 38.613 39.000 -0.104 0.000 1.107 46 F HN 0.123 nan 8.300 nan 0.000 0.577 47 L N -0.013 121.083 121.223 -0.211 0.000 2.467 47 L HA 0.192 4.533 4.340 0.001 0.000 0.213 47 L C 0.897 177.730 176.870 -0.063 0.000 1.053 47 L CA 0.009 54.790 54.840 -0.098 0.000 0.847 47 L CB -0.163 41.804 42.059 -0.153 0.000 1.075 47 L HN -0.050 nan 8.230 nan 0.000 0.479 48 K N 0.872 121.213 120.400 -0.099 0.000 2.524 48 K HA 0.114 4.435 4.320 0.001 0.000 0.279 48 K C 1.046 177.625 176.600 -0.035 0.000 0.993 48 K CA 0.803 57.052 56.287 -0.064 0.000 1.030 48 K CB 0.035 32.483 32.500 -0.086 0.000 0.891 48 K HN 0.307 nan 8.250 nan 0.000 0.488 49 G N 1.549 110.335 108.800 -0.023 0.000 2.153 49 G HA2 -0.304 3.657 3.960 0.001 0.000 0.252 49 G HA3 -0.304 3.657 3.960 0.001 0.000 0.252 49 G C 0.220 175.118 174.900 -0.003 0.000 0.994 49 G CA 0.759 45.852 45.100 -0.012 0.000 0.698 49 G HN 0.784 nan 8.290 nan 0.000 0.521 50 T N -2.920 111.634 114.554 0.000 0.000 2.948 50 T HA 0.786 5.137 4.350 0.001 0.000 0.285 50 T C 1.455 176.161 174.700 0.010 0.000 1.019 50 T CA 0.694 62.800 62.100 0.009 0.000 1.013 50 T CB 1.894 70.773 68.868 0.018 0.000 1.117 50 T HN 0.872 nan 8.240 nan 0.000 0.533 51 S N 0.671 116.380 115.700 0.015 0.000 2.433 51 S HA 0.229 4.700 4.470 0.001 0.000 0.216 51 S C 0.367 174.980 174.600 0.022 0.000 1.031 51 S CA -0.368 57.841 58.200 0.015 0.000 0.931 51 S CB -0.523 62.686 63.200 0.014 0.000 0.875 51 S HN 0.890 nan 8.310 nan 0.000 0.553 52 E N 1.224 121.444 120.200 0.033 0.000 2.232 52 E HA 0.589 4.940 4.350 0.001 0.000 0.264 52 E C -1.202 175.441 176.600 0.072 0.000 0.973 52 E CA -1.169 55.263 56.400 0.053 0.000 0.849 52 E CB 1.574 31.315 29.700 0.068 0.000 1.198 52 E HN 0.059 nan 8.360 nan 0.000 0.407 53 V N 3.135 123.110 119.914 0.100 0.000 2.493 53 V HA 0.061 4.181 4.120 0.001 0.000 0.292 53 V C -1.817 174.393 176.094 0.194 0.000 1.016 53 V CA -1.195 61.178 62.300 0.122 0.000 1.097 53 V CB -0.448 31.422 31.823 0.077 0.000 0.947 53 V HN 0.625 nan 8.190 nan 0.000 0.479 54 P HA 0.008 nan 4.420 nan 0.000 0.265 54 P C 0.246 177.608 177.300 0.102 0.000 1.187 54 P CA 0.135 63.281 63.100 0.077 0.000 0.766 54 P CB 0.585 32.308 31.700 0.039 0.000 0.820 55 Q N 1.899 121.668 119.800 -0.050 0.000 2.297 55 Q HA 0.027 4.368 4.340 0.001 0.000 0.203 55 Q C -0.045 175.884 176.000 -0.118 0.000 0.931 55 Q CA 1.107 56.776 55.803 -0.222 0.000 0.885 55 Q CB -0.263 28.247 28.738 -0.380 0.000 0.991 55 Q HN 0.514 nan 8.270 nan 0.000 0.498 56 N N 1.666 120.320 118.700 -0.078 0.000 2.696 56 N HA 0.104 4.845 4.740 0.001 0.000 0.308 56 N C -1.285 174.195 175.510 -0.051 0.000 1.915 56 N CA -0.204 52.806 53.050 -0.067 0.000 0.906 56 N CB 0.535 38.979 38.487 -0.071 0.000 1.284 56 N HN 0.080 nan 8.380 nan 0.000 0.488 57 N N 1.395 120.065 118.700 -0.051 0.000 2.419 57 N HA 0.274 5.015 4.740 0.001 0.000 0.277 57 N C -1.774 173.682 175.510 -0.090 0.000 1.006 57 N CA -2.092 50.919 53.050 -0.065 0.000 0.923 57 N CB 1.784 40.233 38.487 -0.063 0.000 1.140 57 N HN 0.061 nan 8.380 nan 0.000 0.488 58 P HA -0.031 nan 4.420 nan 0.000 0.221 58 P C 0.437 177.675 177.300 -0.103 0.000 1.150 58 P CA 1.133 64.192 63.100 -0.067 0.000 0.800 58 P CB 0.699 32.377 31.700 -0.036 0.000 0.787 59 E N -0.272 119.823 120.200 -0.174 0.000 2.112 59 E HA -0.039 4.312 4.350 0.001 0.000 0.190 59 E C 2.148 178.350 176.600 -0.662 0.000 0.979 59 E CA 0.268 56.505 56.400 -0.272 0.000 0.814 59 E CB -0.514 29.075 29.700 -0.186 0.000 0.762 59 E HN 0.152 nan 8.360 nan 0.000 0.460 60 L N 1.168 121.857 121.223 -0.891 0.000 2.012 60 L HA -0.294 4.047 4.340 0.001 0.000 0.210 60 L C 2.320 179.078 176.870 -0.188 0.000 1.073 60 L CA 1.605 55.894 54.840 -0.919 0.000 0.748 60 L CB -0.056 41.676 42.059 -0.544 0.000 0.891 60 L HN 0.134 nan 8.230 nan 0.000 0.431 61 Q N -0.453 119.299 119.800 -0.081 0.000 2.016 61 Q HA -0.187 4.154 4.340 0.001 0.000 0.200 61 Q C 2.322 178.368 176.000 0.077 0.000 0.978 61 Q CA 1.714 57.536 55.803 0.031 0.000 0.833 61 Q CB -0.350 28.380 28.738 -0.013 0.000 0.895 61 Q HN 0.696 nan 8.270 nan 0.000 0.427 62 A N 0.420 123.269 122.820 0.047 0.000 1.933 62 A HA -0.255 4.066 4.320 0.001 0.000 0.218 62 A C 1.801 179.492 177.584 0.179 0.000 1.175 62 A CA 1.915 54.012 52.037 0.100 0.000 0.628 62 A CB -0.794 18.252 19.000 0.076 0.000 0.814 62 A HN 0.516 nan 8.150 nan 0.000 0.444 63 H N -0.103 119.027 119.070 0.100 0.000 2.270 63 H HA 0.050 4.606 4.556 0.001 0.000 0.299 63 H C 2.160 177.685 175.328 0.329 0.000 1.077 63 H CA 2.234 58.424 56.048 0.237 0.000 1.294 63 H CB -0.352 29.574 29.762 0.272 0.000 1.371 63 H HN 0.345 nan 8.280 nan 0.000 0.491 64 A N 0.064 123.134 122.820 0.416 0.000 1.978 64 A HA -0.073 4.248 4.320 0.001 0.000 0.220 64 A C 2.609 180.350 177.584 0.262 0.000 1.170 64 A CA 1.523 53.772 52.037 0.353 0.000 0.636 64 A CB -1.384 17.967 19.000 0.585 0.000 0.810 64 A HN 0.669 nan 8.150 nan 0.000 0.448 65 G N -0.272 108.694 108.800 0.277 0.000 2.403 65 G HA2 -0.157 3.803 3.960 0.001 0.000 0.216 65 G HA3 -0.157 3.803 3.960 0.001 0.000 0.216 65 G C 1.629 176.706 174.900 0.296 0.000 1.154 65 G CA 1.030 46.325 45.100 0.325 0.000 0.784 65 G HN 0.571 nan 8.290 nan 0.000 0.538 66 K N 0.230 120.748 120.400 0.197 0.000 2.097 66 K HA 0.066 4.387 4.320 0.001 0.000 0.205 66 K C 2.467 179.146 176.600 0.131 0.000 1.050 66 K CA 0.711 57.097 56.287 0.163 0.000 0.938 66 K CB -0.304 32.270 32.500 0.123 0.000 0.718 66 K HN 0.183 nan 8.250 nan 0.000 0.442 67 V N 0.693 120.647 119.914 0.066 0.000 2.255 67 V HA -0.248 3.873 4.120 0.001 0.000 0.247 67 V C 1.916 178.016 176.094 0.011 0.000 1.051 67 V CA 1.782 64.082 62.300 -0.000 0.000 1.018 67 V CB -0.519 31.232 31.823 -0.119 0.000 0.641 67 V HN 0.165 nan 8.190 nan 0.000 0.445 68 F N 0.233 120.126 119.950 -0.095 0.000 2.186 68 F HA -0.105 4.423 4.527 0.001 0.000 0.299 68 F C 2.447 178.372 175.800 0.208 0.000 1.090 68 F CA 1.866 59.838 58.000 -0.045 0.000 1.307 68 F CB -0.239 38.503 39.000 -0.430 0.000 1.019 68 F HN 0.007 nan 8.300 nan 0.000 0.489 69 K N -0.140 120.501 120.400 0.401 0.000 2.217 69 K HA -0.121 4.200 4.320 0.001 0.000 0.202 69 K C 1.932 178.577 176.600 0.075 0.000 1.051 69 K CA 0.674 57.116 56.287 0.258 0.000 0.952 69 K CB -0.132 32.557 32.500 0.315 0.000 0.736 69 K HN 0.185 nan 8.250 nan 0.000 0.453 70 L N 0.554 121.823 121.223 0.077 0.000 2.131 70 L HA -0.077 4.264 4.340 0.001 0.000 0.206 70 L C 2.049 178.888 176.870 -0.052 0.000 1.087 70 L CA 1.061 55.897 54.840 -0.007 0.000 0.767 70 L CB -0.257 41.816 42.059 0.023 0.000 0.917 70 L HN -0.092 nan 8.230 nan 0.000 0.441 71 V N -1.200 118.725 119.914 0.018 0.000 2.358 71 V HA -0.309 3.811 4.120 0.001 0.000 0.246 71 V C 2.294 178.298 176.094 -0.149 0.000 1.047 71 V CA 1.806 64.112 62.300 0.010 0.000 1.035 71 V CB -0.941 31.011 31.823 0.214 0.000 0.658 71 V HN 0.566 nan 8.190 nan 0.000 0.452 72 Y N 1.570 121.728 120.300 -0.237 0.000 2.224 72 Y HA -0.218 4.333 4.550 0.001 0.000 0.289 72 Y C 2.329 177.986 175.900 -0.406 0.000 1.146 72 Y CA 2.067 59.888 58.100 -0.465 0.000 1.182 72 Y CB -0.304 37.798 38.460 -0.597 0.000 0.983 72 Y HN 0.346 nan 8.280 nan 0.000 0.524 73 E N -0.039 119.685 120.200 -0.792 0.000 2.274 73 E HA -0.047 4.304 4.350 0.001 0.000 0.194 73 E C 2.263 178.592 176.600 -0.452 0.000 0.996 73 E CA 0.595 56.559 56.400 -0.726 0.000 0.840 73 E CB -0.141 29.308 29.700 -0.417 0.000 0.772 73 E HN 0.621 nan 8.360 nan 0.000 0.491 74 A N 1.129 123.748 122.820 -0.336 0.000 1.929 74 A HA -0.012 4.309 4.320 0.001 0.000 0.216 74 A C 2.324 179.752 177.584 -0.259 0.000 1.176 74 A CA 1.343 53.234 52.037 -0.244 0.000 0.628 74 A CB -0.376 18.516 19.000 -0.180 0.000 0.816 74 A HN 0.283 nan 8.150 nan 0.000 0.444 75 A N -0.362 122.267 122.820 -0.318 0.000 1.969 75 A HA 0.015 4.336 4.320 0.001 0.000 0.218 75 A C 1.906 179.316 177.584 -0.289 0.000 1.169 75 A CA 1.506 53.363 52.037 -0.301 0.000 0.635 75 A CB -0.385 18.387 19.000 -0.381 0.000 0.810 75 A HN 0.366 nan 8.150 nan 0.000 0.445 76 I N -0.291 120.052 120.570 -0.378 0.000 2.353 76 I HA -0.162 4.009 4.170 0.001 0.000 0.248 76 I C 2.485 178.469 176.117 -0.222 0.000 1.119 76 I CA 1.399 62.516 61.300 -0.305 0.000 1.417 76 I CB -1.285 36.473 38.000 -0.404 0.000 1.078 76 I HN 0.500 nan 8.210 nan 0.000 0.421 77 Q N 0.303 119.963 119.800 -0.233 0.000 2.119 77 Q HA -0.132 4.209 4.340 0.001 0.000 0.201 77 Q C 2.379 178.298 176.000 -0.135 0.000 0.972 77 Q CA 1.221 56.924 55.803 -0.167 0.000 0.847 77 Q CB 0.042 28.683 28.738 -0.161 0.000 0.903 77 Q HN 0.422 nan 8.270 nan 0.000 0.433 78 L N 0.596 121.734 121.223 -0.141 0.000 2.141 78 L HA -0.160 4.181 4.340 0.001 0.000 0.209 78 L C 2.612 179.422 176.870 -0.100 0.000 1.094 78 L CA 1.144 55.916 54.840 -0.113 0.000 0.763 78 L CB -0.364 41.625 42.059 -0.118 0.000 0.908 78 L HN 0.382 nan 8.230 nan 0.000 0.437 79 E N -0.064 120.069 120.200 -0.113 0.000 2.158 79 E HA -0.124 4.227 4.350 0.001 0.000 0.191 79 E C 2.070 178.622 176.600 -0.080 0.000 0.982 79 E CA 1.042 57.387 56.400 -0.092 0.000 0.823 79 E CB 0.328 29.971 29.700 -0.095 0.000 0.766 79 E HN 0.289 nan 8.360 nan 0.000 0.468 80 V N 0.833 120.696 119.914 -0.086 0.000 2.446 80 V HA -0.126 3.994 4.120 0.001 0.000 0.244 80 V C 2.526 178.583 176.094 -0.062 0.000 1.039 80 V CA 2.135 64.392 62.300 -0.071 0.000 1.045 80 V CB -0.128 31.648 31.823 -0.078 0.000 0.681 80 V HN 0.492 nan 8.190 nan 0.000 0.459 81 T N -3.771 110.742 114.554 -0.069 0.000 3.001 81 T HA 0.347 4.698 4.350 0.001 0.000 0.251 81 T C 1.538 176.205 174.700 -0.056 0.000 1.040 81 T CA 1.138 63.203 62.100 -0.059 0.000 0.985 81 T CB 0.998 69.829 68.868 -0.063 0.000 1.011 81 T HN 0.894 nan 8.240 nan 0.000 0.509 82 G N 0.926 109.689 108.800 -0.062 0.000 2.199 82 G HA2 -0.199 3.762 3.960 0.001 0.000 0.254 82 G HA3 -0.199 3.762 3.960 0.001 0.000 0.254 82 G C 0.215 175.079 174.900 -0.060 0.000 0.982 82 G CA 0.578 45.643 45.100 -0.057 0.000 0.632 82 G HN 1.669 nan 8.290 nan 0.000 0.529 83 V N -3.336 116.538 119.914 -0.066 0.000 3.165 83 V HA 0.906 5.027 4.120 0.001 0.000 0.309 83 V C 0.011 176.056 176.094 -0.081 0.000 1.267 83 V CA -0.968 61.291 62.300 -0.068 0.000 1.067 83 V CB 2.048 33.836 31.823 -0.059 0.000 1.082 83 V HN 0.669 nan 8.190 nan 0.000 0.451 84 V N 1.510 121.374 119.914 -0.083 0.000 2.347 84 V HA 0.483 4.603 4.120 0.001 0.000 0.280 84 V C 0.146 176.194 176.094 -0.077 0.000 1.021 84 V CA -0.479 61.766 62.300 -0.092 0.000 0.847 84 V CB 1.118 32.880 31.823 -0.102 0.000 0.990 84 V HN 0.729 nan 8.190 nan 0.000 0.444 85 V N 3.852 123.722 119.914 -0.074 0.000 2.649 85 V HA 0.217 4.338 4.120 0.001 0.000 0.292 85 V C 0.757 176.819 176.094 -0.053 0.000 1.055 85 V CA -0.240 62.025 62.300 -0.058 0.000 1.023 85 V CB 1.452 33.243 31.823 -0.053 0.000 0.992 85 V HN 0.922 nan 8.190 nan 0.000 0.480 86 T N 5.183 119.710 114.554 -0.044 0.000 2.727 86 T HA 0.399 4.749 4.350 0.001 0.000 0.295 86 T C -0.257 174.427 174.700 -0.025 0.000 0.915 86 T CA -0.392 61.687 62.100 -0.035 0.000 1.066 86 T CB 0.066 68.914 68.868 -0.033 0.000 0.891 86 T HN 0.948 nan 8.240 nan 0.000 0.516 87 D N 1.791 122.179 120.400 -0.019 0.000 2.566 87 D HA 0.598 5.239 4.640 0.001 0.000 0.254 87 D C 1.233 177.533 176.300 -0.000 0.000 1.090 87 D CA -0.793 53.200 54.000 -0.012 0.000 1.034 87 D CB 0.617 41.408 40.800 -0.016 0.000 1.434 87 D HN 0.319 nan 8.370 nan 0.000 0.509 88 A N 0.535 123.358 122.820 0.004 0.000 1.879 88 A HA -0.311 4.010 4.320 0.001 0.000 0.222 88 A C 2.082 179.680 177.584 0.022 0.000 1.368 88 A CA 3.659 55.704 52.037 0.013 0.000 0.707 88 A CB -1.902 17.106 19.000 0.014 0.000 0.846 88 A HN 0.721 nan 8.150 nan 0.000 0.468 89 T N 0.200 114.768 114.554 0.024 0.000 2.653 89 T HA -0.227 4.124 4.350 0.001 0.000 0.267 89 T C 1.736 176.462 174.700 0.044 0.000 1.037 89 T CA 1.962 64.083 62.100 0.036 0.000 1.159 89 T CB -0.521 68.364 68.868 0.029 0.000 0.859 89 T HN 0.403 nan 8.240 nan 0.000 0.449 90 L N -0.197 121.042 121.223 0.026 0.000 2.240 90 L HA 0.026 4.367 4.340 0.001 0.000 0.211 90 L C 2.487 179.380 176.870 0.038 0.000 1.106 90 L CA 1.044 55.901 54.840 0.029 0.000 0.793 90 L CB -0.379 41.678 42.059 -0.003 0.000 0.927 90 L HN 0.218 nan 8.230 nan 0.000 0.446 91 K N 0.252 120.670 120.400 0.029 0.000 2.103 91 K HA -0.152 4.169 4.320 0.001 0.000 0.204 91 K C 1.847 178.479 176.600 0.052 0.000 1.052 91 K CA 1.420 57.727 56.287 0.033 0.000 0.945 91 K CB -0.225 32.287 32.500 0.021 0.000 0.722 91 K HN 0.158 nan 8.250 nan 0.000 0.443 92 N N 1.017 119.751 118.700 0.055 0.000 2.069 92 N HA -0.166 4.575 4.740 0.001 0.000 0.191 92 N C 1.561 177.131 175.510 0.099 0.000 1.031 92 N CA 1.062 54.151 53.050 0.065 0.000 0.852 92 N CB -0.122 38.401 38.487 0.059 0.000 1.018 92 N HN -0.031 nan 8.380 nan 0.000 0.423 93 L N 0.322 121.621 121.223 0.127 0.000 2.127 93 L HA -0.004 4.337 4.340 0.001 0.000 0.211 93 L C 2.234 179.289 176.870 0.308 0.000 1.089 93 L CA 1.815 56.791 54.840 0.227 0.000 0.757 93 L CB -1.882 40.307 42.059 0.217 0.000 0.899 93 L HN 0.429 nan 8.230 nan 0.000 0.434 94 G N -1.012 107.900 108.800 0.186 0.000 2.403 94 G HA2 -0.211 3.750 3.960 0.001 0.000 0.216 94 G HA3 -0.211 3.750 3.960 0.001 0.000 0.216 94 G C 1.716 176.710 174.900 0.155 0.000 1.154 94 G CA 0.972 46.172 45.100 0.166 0.000 0.784 94 G HN 0.544 nan 8.290 nan 0.000 0.538 95 S N 0.755 116.522 115.700 0.111 0.000 2.357 95 S HA -0.133 4.338 4.470 0.001 0.000 0.221 95 S C 2.504 177.142 174.600 0.064 0.000 1.031 95 S CA 1.475 59.721 58.200 0.075 0.000 0.982 95 S CB -0.793 62.439 63.200 0.053 0.000 0.853 95 S HN 0.672 nan 8.310 nan 0.000 0.458 96 V N 1.794 121.740 119.914 0.055 0.000 2.343 96 V HA -0.216 3.905 4.120 0.001 0.000 0.247 96 V C 2.191 178.222 176.094 -0.105 0.000 1.051 96 V CA 2.279 64.563 62.300 -0.027 0.000 1.036 96 V CB -1.423 30.369 31.823 -0.052 0.000 0.654 96 V HN 0.510 nan 8.190 nan 0.000 0.451 97 H N -0.382 118.730 119.070 0.070 0.000 2.423 97 H HA 0.021 4.578 4.556 0.001 0.000 0.297 97 H C 2.275 177.635 175.328 0.054 0.000 1.075 97 H CA 1.836 57.924 56.048 0.066 0.000 1.342 97 H CB -0.296 29.546 29.762 0.132 0.000 1.395 97 H HN 0.374 nan 8.280 nan 0.000 0.530 98 V N -0.383 119.616 119.914 0.141 0.000 2.270 98 V HA -0.251 3.870 4.120 0.001 0.000 0.245 98 V C 2.271 178.388 176.094 0.038 0.000 1.043 98 V CA 1.962 64.320 62.300 0.095 0.000 1.014 98 V CB -0.437 31.439 31.823 0.088 0.000 0.645 98 V HN 0.416 nan 8.190 nan 0.000 0.447 99 S N -0.187 115.520 115.700 0.012 0.000 2.372 99 S HA -0.231 4.239 4.470 0.001 0.000 0.227 99 S C 1.926 176.500 174.600 -0.042 0.000 1.044 99 S CA 1.472 59.663 58.200 -0.015 0.000 1.050 99 S CB -0.322 62.863 63.200 -0.024 0.000 0.901 99 S HN 0.409 nan 8.310 nan 0.000 0.447 100 K N 0.461 120.814 120.400 -0.078 0.000 2.439 100 K HA 0.132 4.453 4.320 0.001 0.000 0.197 100 K C 1.337 177.866 176.600 -0.118 0.000 1.041 100 K CA 0.695 56.903 56.287 -0.132 0.000 0.970 100 K CB -0.857 31.511 32.500 -0.220 0.000 0.773 100 K HN 0.506 nan 8.250 nan 0.000 0.479 101 G N 0.597 109.367 108.800 -0.050 0.000 2.140 101 G HA2 -0.211 3.750 3.960 0.001 0.000 0.211 101 G HA3 -0.211 3.750 3.960 0.001 0.000 0.211 101 G C -0.071 174.848 174.900 0.032 0.000 1.013 101 G CA 0.074 45.169 45.100 -0.008 0.000 0.705 101 G HN 0.077 nan 8.290 nan 0.000 0.508 102 V N 0.321 120.266 119.914 0.052 0.000 2.583 102 V HA 0.718 4.839 4.120 0.001 0.000 0.287 102 V C 0.849 177.145 176.094 0.336 0.000 1.051 102 V CA 0.350 62.744 62.300 0.156 0.000 1.010 102 V CB 1.364 33.267 31.823 0.133 0.000 0.988 102 V HN 1.281 nan 8.190 nan 0.000 0.478 103 A N 2.615 125.750 122.820 0.524 0.000 2.386 103 A HA 0.595 4.916 4.320 0.001 0.000 0.308 103 A C 0.669 178.466 177.584 0.355 0.000 1.128 103 A CA -0.562 51.650 52.037 0.292 0.000 0.789 103 A CB 1.027 20.081 19.000 0.091 0.000 1.325 103 A HN 0.734 nan 8.150 nan 0.000 0.437 104 D N 1.038 121.609 120.400 0.285 0.000 2.133 104 D HA -0.169 4.472 4.640 0.001 0.000 0.195 104 D C 2.023 178.495 176.300 0.287 0.000 0.997 104 D CA 2.101 56.272 54.000 0.286 0.000 0.840 104 D CB -0.274 40.575 40.800 0.080 0.000 0.947 104 D HN 0.648 nan 8.370 nan 0.000 0.452 105 A N -0.076 122.798 122.820 0.089 0.000 2.125 105 A HA -0.180 4.141 4.320 0.001 0.000 0.219 105 A C 1.704 179.268 177.584 -0.035 0.000 1.156 105 A CA 1.255 53.291 52.037 -0.003 0.000 0.671 105 A CB -0.792 18.143 19.000 -0.108 0.000 0.794 105 A HN 0.354 nan 8.150 nan 0.000 0.459 106 H N -2.402 116.758 119.070 0.151 0.000 2.462 106 H HA 0.021 4.578 4.556 0.001 0.000 0.292 106 H C 1.501 176.848 175.328 0.031 0.000 1.049 106 H CA 1.530 57.607 56.048 0.049 0.000 1.334 106 H CB -0.132 29.588 29.762 -0.071 0.000 1.404 106 H HN 0.562 nan 8.280 nan 0.000 0.544 107 F N 0.557 120.631 119.950 0.208 0.000 2.171 107 F HA -0.089 4.438 4.527 0.001 0.000 0.300 107 F C -0.597 175.353 175.800 0.250 0.000 1.090 107 F CA 0.724 58.875 58.000 0.253 0.000 1.293 107 F CB -1.139 37.975 39.000 0.192 0.000 1.013 107 F HN 0.204 nan 8.300 nan 0.000 0.486 108 P HA -0.099 nan 4.420 nan 0.000 0.220 108 P C 1.879 179.218 177.300 0.066 0.000 1.148 108 P CA 1.041 64.238 63.100 0.161 0.000 0.803 108 P CB -0.060 31.716 31.700 0.127 0.000 0.782 109 V N -0.354 119.606 119.914 0.078 0.000 2.295 109 V HA -0.180 3.941 4.120 0.001 0.000 0.246 109 V C 2.465 178.546 176.094 -0.021 0.000 1.049 109 V CA 1.727 64.047 62.300 0.034 0.000 1.024 109 V CB -1.069 30.804 31.823 0.084 0.000 0.648 109 V HN -0.022 nan 8.190 nan 0.000 0.447 110 V N -0.237 119.681 119.914 0.005 0.000 2.591 110 V HA -0.198 3.923 4.120 0.001 0.000 0.249 110 V C 2.359 178.317 176.094 -0.227 0.000 1.053 110 V CA 2.001 64.296 62.300 -0.008 0.000 1.068 110 V CB -0.517 31.395 31.823 0.149 0.000 0.689 110 V HN 0.568 nan 8.190 nan 0.000 0.462 111 K N 0.239 120.390 120.400 -0.415 0.000 2.002 111 K HA -0.211 4.110 4.320 0.001 0.000 0.209 111 K C 2.112 178.496 176.600 -0.360 0.000 1.048 111 K CA 1.711 57.505 56.287 -0.823 0.000 0.930 111 K CB -0.118 32.011 32.500 -0.619 0.000 0.714 111 K HN 0.318 nan 8.250 nan 0.000 0.438 112 E N 0.166 120.261 120.200 -0.176 0.000 2.204 112 E HA -0.151 4.200 4.350 0.001 0.000 0.195 112 E C 1.810 178.355 176.600 -0.092 0.000 0.990 112 E CA 1.056 57.395 56.400 -0.101 0.000 0.821 112 E CB -0.105 29.560 29.700 -0.057 0.000 0.750 112 E HN 0.472 nan 8.360 nan 0.000 0.477 113 A N 0.891 123.651 122.820 -0.100 0.000 1.929 113 A HA -0.057 4.264 4.320 0.001 0.000 0.216 113 A C 2.282 179.921 177.584 0.092 0.000 1.176 113 A CA 0.582 52.580 52.037 -0.065 0.000 0.628 113 A CB -0.434 18.420 19.000 -0.243 0.000 0.816 113 A HN 0.145 nan 8.150 nan 0.000 0.444 114 I N -0.218 120.372 120.570 0.034 0.000 2.226 114 I HA -0.257 3.913 4.170 0.001 0.000 0.245 114 I C 2.332 178.348 176.117 -0.167 0.000 1.100 114 I CA 1.095 62.296 61.300 -0.165 0.000 1.374 114 I CB -0.281 37.410 38.000 -0.515 0.000 1.057 114 I HN 0.289 nan 8.210 nan 0.000 0.413 115 L N 0.292 121.442 121.223 -0.122 0.000 2.056 115 L HA -0.185 4.155 4.340 0.001 0.000 0.207 115 L C 2.541 179.388 176.870 -0.038 0.000 1.078 115 L CA 1.409 56.218 54.840 -0.051 0.000 0.749 115 L CB -0.519 41.555 42.059 0.024 0.000 0.901 115 L HN 0.183 nan 8.230 nan 0.000 0.433 116 K N -0.638 119.733 120.400 -0.049 0.000 2.155 116 K HA -0.084 4.237 4.320 0.001 0.000 0.203 116 K C 2.064 178.636 176.600 -0.046 0.000 1.052 116 K CA 1.570 57.814 56.287 -0.071 0.000 0.948 116 K CB -0.183 32.278 32.500 -0.065 0.000 0.728 116 K HN 0.301 nan 8.250 nan 0.000 0.448 117 T N 2.193 116.765 114.554 0.031 0.000 2.674 117 T HA -0.092 4.259 4.350 0.001 0.000 0.265 117 T C 1.882 176.572 174.700 -0.016 0.000 1.039 117 T CA 0.928 63.083 62.100 0.091 0.000 1.150 117 T CB -0.085 68.978 68.868 0.324 0.000 0.864 117 T HN 0.048 nan 8.240 nan 0.000 0.427 118 I N 1.734 122.254 120.570 -0.084 0.000 2.286 118 I HA -0.146 4.025 4.170 0.001 0.000 0.248 118 I C 2.460 178.570 176.117 -0.013 0.000 1.115 118 I CA 1.466 62.675 61.300 -0.151 0.000 1.392 118 I CB -0.944 36.771 38.000 -0.475 0.000 1.065 118 I HN 0.343 nan 8.210 nan 0.000 0.418 119 K N 1.545 121.912 120.400 -0.054 0.000 2.148 119 K HA -0.168 4.153 4.320 0.001 0.000 0.204 119 K C 1.769 178.276 176.600 -0.155 0.000 1.050 119 K CA 1.391 57.544 56.287 -0.222 0.000 0.942 119 K CB 0.033 32.119 32.500 -0.690 0.000 0.724 119 K HN 0.365 nan 8.250 nan 0.000 0.446 120 E N 0.265 120.396 120.200 -0.116 0.000 2.158 120 E HA -0.093 4.258 4.350 0.001 0.000 0.191 120 E C 1.995 178.557 176.600 -0.063 0.000 0.982 120 E CA 0.851 57.205 56.400 -0.077 0.000 0.823 120 E CB 0.150 29.824 29.700 -0.045 0.000 0.766 120 E HN 0.077 nan 8.360 nan 0.000 0.468 121 V N 1.706 121.548 119.914 -0.121 0.000 2.261 121 V HA -0.245 3.876 4.120 0.001 0.000 0.246 121 V C 2.578 178.633 176.094 -0.065 0.000 1.047 121 V CA 1.999 64.168 62.300 -0.218 0.000 1.015 121 V CB -0.558 31.051 31.823 -0.357 0.000 0.642 121 V HN 0.300 nan 8.190 nan 0.000 0.446 122 V N -1.525 118.403 119.914 0.023 0.000 2.719 122 V HA 0.329 4.450 4.120 0.001 0.000 0.252 122 V C 1.623 177.777 176.094 0.100 0.000 1.065 122 V CA 1.253 63.608 62.300 0.092 0.000 1.086 122 V CB -1.068 30.865 31.823 0.183 0.000 0.700 122 V HN 0.784 nan 8.190 nan 0.000 0.467 123 G N 0.873 109.724 108.800 0.086 0.000 2.565 123 G HA2 -0.323 3.638 3.960 0.001 0.000 0.295 123 G HA3 -0.323 3.638 3.960 0.001 0.000 0.295 123 G C 1.248 176.221 174.900 0.122 0.000 1.165 123 G CA 1.266 46.406 45.100 0.066 0.000 0.977 123 G HN 1.615 nan 8.290 nan 0.000 0.546 124 A N -0.013 122.865 122.820 0.096 0.000 2.121 124 A HA 0.155 4.475 4.320 0.001 0.000 0.218 124 A C 2.049 179.715 177.584 0.136 0.000 1.154 124 A CA 2.231 54.333 52.037 0.107 0.000 0.679 124 A CB -0.338 18.704 19.000 0.070 0.000 0.795 124 A HN 0.608 nan 8.150 nan 0.000 0.458 125 K N -1.876 118.608 120.400 0.141 0.000 2.525 125 K HA -0.036 4.284 4.320 0.001 0.000 0.192 125 K C -0.073 176.627 176.600 0.167 0.000 1.029 125 K CA -0.290 56.073 56.287 0.127 0.000 1.029 125 K CB 0.019 32.579 32.500 0.101 0.000 0.814 125 K HN 0.650 nan 8.250 nan 0.000 0.503 126 W N 2.204 123.524 121.300 0.034 0.000 2.216 126 W HA -0.001 4.660 4.660 0.001 0.000 0.326 126 W C 0.137 176.682 176.519 0.044 0.000 1.319 126 W CA 0.274 57.644 57.345 0.042 0.000 1.213 126 W CB 0.651 30.128 29.460 0.028 0.000 1.171 126 W HN -0.079 nan 8.180 nan 0.000 0.557 127 S N 2.943 118.165 115.700 -0.797 0.000 2.667 127 S HA 0.331 4.802 4.470 0.001 0.000 0.292 127 S C 0.304 174.237 174.600 -1.113 0.000 1.126 127 S CA -0.872 56.906 58.200 -0.704 0.000 0.881 127 S CB 2.027 65.029 63.200 -0.330 0.000 1.132 127 S HN 0.668 nan 8.310 nan 0.000 0.492 128 E N 0.346 120.197 120.200 -0.581 0.000 2.152 128 E HA -0.134 4.217 4.350 0.001 0.000 0.192 128 E C 1.503 177.942 176.600 -0.268 0.000 0.983 128 E CA 0.966 57.137 56.400 -0.382 0.000 0.818 128 E CB -0.032 29.580 29.700 -0.147 0.000 0.758 128 E HN 0.796 nan 8.360 nan 0.000 0.467 129 E N 0.868 120.933 120.200 -0.225 0.000 2.106 129 E HA -0.170 4.181 4.350 0.001 0.000 0.192 129 E C 1.987 178.516 176.600 -0.119 0.000 0.984 129 E CA 0.555 56.873 56.400 -0.136 0.000 0.806 129 E CB -0.071 29.566 29.700 -0.106 0.000 0.750 129 E HN 0.125 nan 8.360 nan 0.000 0.458 130 L N 0.918 122.032 121.223 -0.182 0.000 2.044 130 L HA -0.062 4.279 4.340 0.001 0.000 0.205 130 L C 2.007 178.906 176.870 0.049 0.000 1.075 130 L CA 1.948 56.750 54.840 -0.065 0.000 0.747 130 L CB -0.846 41.148 42.059 -0.109 0.000 0.903 130 L HN 0.233 nan 8.230 nan 0.000 0.435 131 N N -0.701 117.930 118.700 -0.116 0.000 2.069 131 N HA -0.237 4.504 4.740 0.001 0.000 0.191 131 N C 1.890 177.482 175.510 0.138 0.000 1.031 131 N CA 1.808 54.918 53.050 0.100 0.000 0.852 131 N CB -0.032 38.497 38.487 0.070 0.000 1.018 131 N HN 0.610 nan 8.380 nan 0.000 0.423 132 S N -0.182 115.541 115.700 0.039 0.000 2.453 132 S HA 0.111 4.582 4.470 0.001 0.000 0.231 132 S C 2.063 176.686 174.600 0.038 0.000 1.005 132 S CA 0.681 58.907 58.200 0.044 0.000 0.949 132 S CB -0.070 63.134 63.200 0.005 0.000 0.774 132 S HN 0.418 nan 8.310 nan 0.000 0.510 133 A N 0.872 123.703 122.820 0.018 0.000 1.872 133 A HA 0.110 4.431 4.320 0.001 0.000 0.214 133 A C 1.858 179.404 177.584 -0.063 0.000 1.187 133 A CA 1.005 53.010 52.037 -0.054 0.000 0.614 133 A CB -1.301 17.636 19.000 -0.104 0.000 0.826 133 A HN 0.716 nan 8.150 nan 0.000 0.442 134 W N 0.490 121.814 121.300 0.040 0.000 2.355 134 W HA -0.113 4.548 4.660 0.001 0.000 0.309 134 W C 2.710 179.272 176.519 0.073 0.000 1.206 134 W CA 2.057 59.440 57.345 0.062 0.000 1.284 134 W CB -0.681 28.824 29.460 0.075 0.000 1.145 134 W HN 0.260 nan 8.180 nan 0.000 0.502 135 T N 0.979 115.691 114.554 0.263 0.000 2.635 135 T HA -0.264 4.086 4.350 0.001 0.000 0.267 135 T C 1.683 176.475 174.700 0.154 0.000 1.040 135 T CA 1.994 64.210 62.100 0.193 0.000 1.156 135 T CB -0.609 68.342 68.868 0.139 0.000 0.863 135 T HN 0.056 nan 8.240 nan 0.000 0.430 136 I N 1.314 121.931 120.570 0.079 0.000 2.127 136 I HA -0.217 3.953 4.170 0.001 0.000 0.241 136 I C 2.963 179.092 176.117 0.020 0.000 1.075 136 I CA 1.324 62.642 61.300 0.031 0.000 1.334 136 I CB -0.568 37.424 38.000 -0.014 0.000 1.040 136 I HN 0.206 nan 8.210 nan 0.000 0.405 137 A N 0.000 122.816 122.820 -0.006 0.000 1.902 137 A HA -0.277 4.044 4.320 0.001 0.000 0.217 137 A C 2.288 179.880 177.584 0.012 0.000 1.181 137 A CA 1.591 53.596 52.037 -0.054 0.000 0.623 137 A CB -1.044 17.858 19.000 -0.163 0.000 0.818 137 A HN 0.506 nan 8.150 nan 0.000 0.443 138 Y N 1.068 121.379 120.300 0.018 0.000 2.049 138 Y HA -0.260 4.291 4.550 0.001 0.000 0.277 138 Y C 2.066 177.984 175.900 0.030 0.000 1.143 138 Y CA 2.300 60.429 58.100 0.049 0.000 1.115 138 Y CB -0.395 38.124 38.460 0.098 0.000 0.975 138 Y HN 0.350 nan 8.280 nan 0.000 0.487 139 D N 0.025 120.522 120.400 0.161 0.000 2.172 139 D HA -0.187 4.454 4.640 0.001 0.000 0.196 139 D C 2.013 178.266 176.300 -0.079 0.000 0.999 139 D CA 1.666 55.695 54.000 0.049 0.000 0.856 139 D CB -0.184 40.672 40.800 0.093 0.000 0.934 139 D HN 0.463 nan 8.370 nan 0.000 0.453 140 E N -0.159 119.992 120.200 -0.082 0.000 2.107 140 E HA -0.086 4.265 4.350 0.001 0.000 0.191 140 E C 2.186 178.698 176.600 -0.148 0.000 0.982 140 E CA 0.137 56.474 56.400 -0.105 0.000 0.809 140 E CB -0.313 29.333 29.700 -0.090 0.000 0.756 140 E HN 0.261 nan 8.360 nan 0.000 0.459 141 L N 0.808 121.922 121.223 -0.182 0.000 2.072 141 L HA 0.028 4.369 4.340 0.001 0.000 0.205 141 L C 2.143 178.849 176.870 -0.272 0.000 1.079 141 L CA 1.766 56.481 54.840 -0.208 0.000 0.752 141 L CB -0.593 41.348 42.059 -0.197 0.000 0.906 141 L HN 0.023 nan 8.230 nan 0.000 0.436 142 A N -0.546 122.042 122.820 -0.386 0.000 2.019 142 A HA -0.158 4.163 4.320 0.001 0.000 0.219 142 A C 2.242 179.557 177.584 -0.448 0.000 1.164 142 A CA 1.895 53.653 52.037 -0.466 0.000 0.644 142 A CB -0.837 17.889 19.000 -0.456 0.000 0.805 142 A HN 0.516 nan 8.150 nan 0.000 0.449 143 I N -0.715 119.683 120.570 -0.287 0.000 2.286 143 I HA -0.179 3.992 4.170 0.001 0.000 0.245 143 I C 2.264 178.264 176.117 -0.196 0.000 1.104 143 I CA 0.968 62.133 61.300 -0.226 0.000 1.397 143 I CB -0.084 37.827 38.000 -0.148 0.000 1.072 143 I HN 0.156 nan 8.210 nan 0.000 0.417 144 V N 0.748 120.560 119.914 -0.168 0.000 2.427 144 V HA -0.247 3.874 4.120 0.001 0.000 0.248 144 V C 2.225 178.247 176.094 -0.121 0.000 1.051 144 V CA 1.616 63.841 62.300 -0.125 0.000 1.048 144 V CB -0.377 31.383 31.823 -0.104 0.000 0.666 144 V HN 0.324 nan 8.190 nan 0.000 0.456 145 I N -0.237 120.236 120.570 -0.161 0.000 2.163 145 I HA -0.226 3.945 4.170 0.001 0.000 0.240 145 I C 2.543 178.576 176.117 -0.140 0.000 1.081 145 I CA 1.573 62.799 61.300 -0.123 0.000 1.353 145 I CB -0.341 37.594 38.000 -0.109 0.000 1.054 145 I HN 0.214 nan 8.210 nan 0.000 0.407 146 K N 0.716 120.935 120.400 -0.302 0.000 2.218 146 K HA -0.255 4.066 4.320 0.001 0.000 0.205 146 K C 2.075 178.595 176.600 -0.133 0.000 1.046 146 K CA 1.375 57.494 56.287 -0.280 0.000 0.933 146 K CB -0.117 32.131 32.500 -0.420 0.000 0.728 146 K HN 0.191 nan 8.250 nan 0.000 0.454 147 K N 0.821 121.150 120.400 -0.117 0.000 2.025 147 K HA -0.141 4.180 4.320 0.001 0.000 0.207 147 K C 1.623 178.201 176.600 -0.037 0.000 1.049 147 K CA 1.285 57.529 56.287 -0.072 0.000 0.933 147 K CB 0.225 32.681 32.500 -0.074 0.000 0.714 147 K HN -0.007 nan 8.250 nan 0.000 0.438 148 E N 0.498 120.680 120.200 -0.030 0.000 2.152 148 E HA -0.142 4.209 4.350 0.001 0.000 0.192 148 E C 1.995 178.611 176.600 0.026 0.000 0.983 148 E CA 1.006 57.407 56.400 0.002 0.000 0.818 148 E CB -0.130 29.576 29.700 0.010 0.000 0.758 148 E HN 0.441 nan 8.360 nan 0.000 0.467 149 M N 0.581 120.203 119.600 0.036 0.000 2.067 149 M HA -0.188 4.292 4.480 0.001 0.000 0.260 149 M C 1.694 178.022 176.300 0.047 0.000 1.069 149 M CA 1.676 57.017 55.300 0.069 0.000 1.117 149 M CB -0.303 32.355 32.600 0.097 0.000 1.334 149 M HN -0.074 nan 8.290 nan 0.000 0.407 150 D N 0.314 120.726 120.400 0.021 0.000 2.178 150 D HA -0.155 4.486 4.640 0.001 0.000 0.201 150 D C 1.520 177.826 176.300 0.009 0.000 0.980 150 D CA 1.043 55.050 54.000 0.011 0.000 0.842 150 D CB -0.069 40.725 40.800 -0.010 0.000 0.948 150 D HN 0.270 nan 8.370 nan 0.000 0.472 151 D N -0.308 120.097 120.400 0.008 0.000 2.117 151 D HA -0.076 4.565 4.640 0.001 0.000 0.198 151 D C 1.867 178.175 176.300 0.013 0.000 0.982 151 D CA 1.046 55.050 54.000 0.006 0.000 0.828 151 D CB -0.186 40.615 40.800 0.002 0.000 0.967 151 D HN 0.203 nan 8.370 nan 0.000 0.464 152 A N -0.236 122.597 122.820 0.021 0.000 2.123 152 A HA 0.516 4.837 4.320 0.001 0.000 0.214 152 A C 0.962 178.562 177.584 0.027 0.000 1.152 152 A CA 1.126 53.178 52.037 0.025 0.000 0.728 152 A CB 0.276 19.295 19.000 0.032 0.000 0.814 152 A HN 0.278 nan 8.150 nan 0.000 0.464 153 A N 0.000 122.838 122.820 0.030 0.000 2.254 153 A HA 0.000 4.321 4.320 0.001 0.000 0.244 153 A CA 0.000 52.056 52.037 0.032 0.000 0.836 153 A CB 0.000 19.022 19.000 0.037 0.000 0.831 153 A HN 0.000 nan 8.150 nan 0.000 0.486