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 1lh3_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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.886 174.900 -0.024 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.018 0.000 0.502 2 A N -0.745 122.060 122.820 -0.026 0.000 1.485 2 A HA -0.092 4.229 4.320 0.003 0.000 0.220 2 A C 0.894 178.452 177.584 -0.043 0.000 0.519 2 A CA 1.365 53.383 52.037 -0.032 0.000 1.115 2 A CB -1.530 17.453 19.000 -0.028 0.000 1.457 2 A HN 1.790 nan 8.150 nan 0.000 0.718 3 L N -1.158 120.038 121.223 -0.044 0.000 2.003 3 L HA -0.038 4.304 4.340 0.003 0.000 0.710 3 L C 0.315 177.158 176.870 -0.046 0.000 1.272 3 L CA 0.348 55.155 54.840 -0.055 0.000 1.414 3 L CB -2.007 40.005 42.059 -0.078 0.000 2.235 3 L HN 1.494 nan 8.230 nan 0.000 0.965 4 T N -3.784 110.747 114.554 -0.038 0.000 2.788 4 T HA 0.264 4.616 4.350 0.003 0.000 0.287 4 T C 1.070 175.752 174.700 -0.030 0.000 1.007 4 T CA 0.205 62.287 62.100 -0.030 0.000 1.005 4 T CB 1.744 70.598 68.868 -0.024 0.000 1.012 4 T HN 0.521 nan 8.240 nan 0.000 0.530 5 E N 0.176 120.362 120.200 -0.023 0.000 2.153 5 E HA -0.165 4.187 4.350 0.003 0.000 0.194 5 E C 2.183 178.775 176.600 -0.013 0.000 0.988 5 E CA 1.356 57.745 56.400 -0.019 0.000 0.811 5 E CB -0.227 29.465 29.700 -0.013 0.000 0.746 5 E HN 0.804 nan 8.360 nan 0.000 0.466 6 S N -0.283 115.410 115.700 -0.013 0.000 2.387 6 S HA -0.162 4.309 4.470 0.003 0.000 0.226 6 S C 1.932 176.525 174.600 -0.012 0.000 1.026 6 S CA 0.833 59.028 58.200 -0.009 0.000 0.972 6 S CB -0.148 63.047 63.200 -0.009 0.000 0.814 6 S HN 0.294 nan 8.310 nan 0.000 0.477 7 Q N 0.866 120.652 119.800 -0.023 0.000 2.119 7 Q HA 0.086 4.427 4.340 0.003 0.000 0.201 7 Q C 2.547 178.524 176.000 -0.038 0.000 0.972 7 Q CA 1.379 57.162 55.803 -0.032 0.000 0.847 7 Q CB -0.472 28.240 28.738 -0.044 0.000 0.903 7 Q HN 0.801 nan 8.270 nan 0.000 0.433 8 A N 0.811 123.607 122.820 -0.039 0.000 1.929 8 A HA -0.040 4.282 4.320 0.003 0.000 0.216 8 A C 2.242 179.826 177.584 0.001 0.000 1.176 8 A CA 1.342 53.353 52.037 -0.044 0.000 0.628 8 A CB -0.582 18.387 19.000 -0.052 0.000 0.816 8 A HN 0.382 nan 8.150 nan 0.000 0.444 9 A N -0.111 122.717 122.820 0.013 0.000 1.930 9 A HA -0.001 4.321 4.320 0.003 0.000 0.217 9 A C 2.116 179.736 177.584 0.061 0.000 1.175 9 A CA 1.372 53.434 52.037 0.041 0.000 0.627 9 A CB -0.548 18.469 19.000 0.029 0.000 0.815 9 A HN 0.474 nan 8.150 nan 0.000 0.443 10 L N -0.634 120.614 121.223 0.043 0.000 2.046 10 L HA -0.146 4.195 4.340 0.003 0.000 0.208 10 L C 2.465 179.406 176.870 0.119 0.000 1.077 10 L CA 1.004 55.885 54.840 0.068 0.000 0.747 10 L CB -0.606 41.475 42.059 0.037 0.000 0.896 10 L HN 0.231 nan 8.230 nan 0.000 0.432 11 V N 0.020 119.959 119.914 0.042 0.000 2.427 11 V HA -0.283 3.839 4.120 0.003 0.000 0.248 11 V C 2.558 178.784 176.094 0.220 0.000 1.051 11 V CA 1.774 64.065 62.300 -0.014 0.000 1.048 11 V CB -0.505 31.116 31.823 -0.336 0.000 0.666 11 V HN 0.424 nan 8.190 nan 0.000 0.456 12 K N -0.074 120.467 120.400 0.235 0.000 2.025 12 K HA -0.179 4.143 4.320 0.003 0.000 0.207 12 K C 2.533 179.284 176.600 0.252 0.000 1.049 12 K CA 1.618 58.102 56.287 0.329 0.000 0.933 12 K CB -0.321 32.356 32.500 0.296 0.000 0.714 12 K HN 0.369 nan 8.250 nan 0.000 0.438 13 S N 0.388 116.207 115.700 0.199 0.000 2.359 13 S HA -0.161 4.310 4.470 0.003 0.000 0.224 13 S C 1.931 176.653 174.600 0.204 0.000 1.035 13 S CA 2.107 60.408 58.200 0.168 0.000 1.018 13 S CB -0.413 62.865 63.200 0.130 0.000 0.876 13 S HN 0.586 nan 8.310 nan 0.000 0.448 14 S N -0.963 114.918 115.700 0.303 0.000 2.423 14 S HA -0.104 4.368 4.470 0.003 0.000 0.231 14 S C 1.525 176.396 174.600 0.452 0.000 1.014 14 S CA 0.917 59.344 58.200 0.378 0.000 0.965 14 S CB -0.808 62.716 63.200 0.539 0.000 0.785 14 S HN 0.799 nan 8.310 nan 0.000 0.495 15 W N 2.461 123.956 121.300 0.324 0.000 2.476 15 W HA 0.182 4.843 4.660 0.002 0.000 0.281 15 W C 1.919 178.469 176.519 0.052 0.000 1.230 15 W CA 0.941 58.409 57.345 0.206 0.000 1.287 15 W CB -0.164 29.230 29.460 -0.110 0.000 1.108 15 W HN 0.344 nan 8.180 nan 0.000 0.567 16 E N 0.025 120.191 120.200 -0.057 0.000 2.072 16 E HA -0.227 4.124 4.350 0.003 0.000 0.191 16 E C 1.926 178.371 176.600 -0.257 0.000 0.985 16 E CA 1.595 57.813 56.400 -0.303 0.000 0.801 16 E CB -0.317 29.347 29.700 -0.060 0.000 0.750 16 E HN 0.390 nan 8.360 nan 0.000 0.452 17 E N 0.242 120.400 120.200 -0.070 0.000 2.097 17 E HA -0.229 4.123 4.350 0.003 0.000 0.196 17 E C 1.887 178.433 176.600 -0.091 0.000 1.000 17 E CA 1.063 57.432 56.400 -0.052 0.000 0.804 17 E CB -0.229 29.483 29.700 0.021 0.000 0.740 17 E HN 0.224 nan 8.360 nan 0.000 0.454 18 F N 2.004 121.780 119.950 -0.290 0.000 2.134 18 F HA -0.186 4.342 4.527 0.002 0.000 0.299 18 F C 1.933 177.562 175.800 -0.284 0.000 1.097 18 F CA 1.653 59.440 58.000 -0.355 0.000 1.264 18 F CB -0.127 38.633 39.000 -0.400 0.000 1.001 18 F HN -0.105 nan 8.300 nan 0.000 0.479 19 N N 0.144 118.565 118.700 -0.465 0.000 2.515 19 N HA 0.017 4.759 4.740 0.003 0.000 0.185 19 N C 1.530 176.796 175.510 -0.408 0.000 1.109 19 N CA 0.746 53.490 53.050 -0.511 0.000 0.903 19 N CB -0.162 37.843 38.487 -0.804 0.000 0.969 19 N HN 0.344 nan 8.380 nan 0.000 0.450 20 A N -0.445 122.172 122.820 -0.338 0.000 2.119 20 A HA 0.007 4.329 4.320 0.003 0.000 0.217 20 A C 0.925 178.348 177.584 -0.268 0.000 1.153 20 A CA 0.788 52.678 52.037 -0.245 0.000 0.692 20 A CB -0.224 18.681 19.000 -0.159 0.000 0.799 20 A HN 0.457 nan 8.150 nan 0.000 0.458 21 N N -0.091 118.385 118.700 -0.372 0.000 2.697 21 N HA 0.234 4.975 4.740 0.003 0.000 0.253 21 N C 0.460 175.600 175.510 -0.617 0.000 1.604 21 N CA -0.353 52.392 53.050 -0.507 0.000 0.772 21 N CB 0.325 38.391 38.487 -0.700 0.000 1.267 21 N HN 0.031 nan 8.380 nan 0.000 0.510 22 I N 1.064 121.344 120.570 -0.483 0.000 2.151 22 I HA -0.141 4.031 4.170 0.003 0.000 0.243 22 I C -0.760 175.200 176.117 -0.261 0.000 1.080 22 I CA 1.568 62.623 61.300 -0.410 0.000 1.339 22 I CB -1.926 35.948 38.000 -0.209 0.000 1.039 22 I HN 0.374 nan 8.210 nan 0.000 0.409 23 P HA -0.143 nan 4.420 nan 0.000 0.219 23 P C 1.771 179.004 177.300 -0.111 0.000 1.150 23 P CA 1.502 64.528 63.100 -0.123 0.000 0.814 23 P CB -0.026 31.598 31.700 -0.125 0.000 0.787 24 K N -0.891 119.367 120.400 -0.235 0.000 2.005 24 K HA -0.140 4.182 4.320 0.003 0.000 0.206 24 K C 2.161 178.700 176.600 -0.102 0.000 1.044 24 K CA 1.137 57.298 56.287 -0.211 0.000 0.942 24 K CB -0.414 31.828 32.500 -0.430 0.000 0.727 24 K HN 0.077 nan 8.250 nan 0.000 0.439 25 H N 0.203 119.143 119.070 -0.217 0.000 2.421 25 H HA -0.082 4.475 4.556 0.003 0.000 0.298 25 H C 2.248 177.580 175.328 0.008 0.000 1.087 25 H CA 1.878 57.794 56.048 -0.219 0.000 1.330 25 H CB -0.607 28.710 29.762 -0.741 0.000 1.388 25 H HN 0.510 nan 8.280 nan 0.000 0.526 26 T N -1.810 112.808 114.554 0.108 0.000 2.904 26 T HA -0.166 4.186 4.350 0.003 0.000 0.267 26 T C 1.974 176.938 174.700 0.440 0.000 1.059 26 T CA 1.510 63.799 62.100 0.314 0.000 1.137 26 T CB -0.405 68.617 68.868 0.257 0.000 0.879 26 T HN 0.533 nan 8.240 nan 0.000 0.467 27 H N 0.818 120.016 119.070 0.213 0.000 2.436 27 H HA 0.268 4.826 4.556 0.003 0.000 0.294 27 H C 2.503 177.949 175.328 0.197 0.000 1.048 27 H CA 1.035 57.205 56.048 0.204 0.000 1.353 27 H CB -0.122 29.691 29.762 0.084 0.000 1.414 27 H HN 0.215 nan 8.280 nan 0.000 0.536 28 R N 0.106 120.715 120.500 0.181 0.000 2.073 28 R HA -0.112 4.230 4.340 0.003 0.000 0.234 28 R C 2.068 178.416 176.300 0.079 0.000 1.134 28 R CA 1.720 57.881 56.100 0.101 0.000 0.952 28 R CB -1.383 29.026 30.300 0.182 0.000 0.850 28 R HN 0.424 nan 8.270 nan 0.000 0.433 29 F N 0.250 120.242 119.950 0.071 0.000 2.043 29 F HA -0.249 4.280 4.527 0.002 0.000 0.297 29 F C 1.696 177.423 175.800 -0.120 0.000 1.118 29 F CA 1.938 59.968 58.000 0.049 0.000 1.202 29 F CB -0.789 38.324 39.000 0.187 0.000 0.965 29 F HN 0.075 nan 8.300 nan 0.000 0.482 30 F N 0.080 119.836 119.950 -0.322 0.000 2.216 30 F HA -0.239 4.290 4.527 0.003 0.000 0.300 30 F C 2.266 177.848 175.800 -0.363 0.000 1.085 30 F CA 0.639 58.393 58.000 -0.410 0.000 1.326 30 F CB -0.504 38.350 39.000 -0.243 0.000 1.027 30 F HN 0.029 nan 8.300 nan 0.000 0.497 31 I N -0.271 120.170 120.570 -0.216 0.000 2.286 31 I HA -0.224 3.948 4.170 0.003 0.000 0.245 31 I C 2.318 178.337 176.117 -0.164 0.000 1.104 31 I CA 1.422 62.604 61.300 -0.198 0.000 1.397 31 I CB -1.289 36.579 38.000 -0.219 0.000 1.072 31 I HN 0.168 nan 8.210 nan 0.000 0.417 32 L N -0.244 120.862 121.223 -0.195 0.000 2.141 32 L HA -0.139 4.203 4.340 0.003 0.000 0.209 32 L C 2.579 179.321 176.870 -0.213 0.000 1.094 32 L CA 0.466 55.208 54.840 -0.164 0.000 0.763 32 L CB -0.413 41.571 42.059 -0.126 0.000 0.908 32 L HN 0.011 nan 8.230 nan 0.000 0.437 33 V N -0.265 119.435 119.914 -0.357 0.000 2.233 33 V HA -0.316 3.806 4.120 0.003 0.000 0.247 33 V C 2.310 178.337 176.094 -0.111 0.000 1.050 33 V CA 1.582 63.712 62.300 -0.283 0.000 1.010 33 V CB -0.474 31.129 31.823 -0.367 0.000 0.637 33 V HN 0.273 nan 8.190 nan 0.000 0.444 34 L N -0.143 121.032 121.223 -0.080 0.000 2.275 34 L HA -0.092 4.249 4.340 0.003 0.000 0.215 34 L C 2.412 179.265 176.870 -0.027 0.000 1.119 34 L CA 1.420 56.246 54.840 -0.022 0.000 0.790 34 L CB -1.292 40.757 42.059 -0.017 0.000 0.919 34 L HN 0.465 nan 8.230 nan 0.000 0.443 35 E N -0.559 119.610 120.200 -0.051 0.000 2.072 35 E HA -0.182 4.169 4.350 0.003 0.000 0.191 35 E C 2.277 178.860 176.600 -0.029 0.000 0.985 35 E CA 1.113 57.489 56.400 -0.039 0.000 0.801 35 E CB -0.033 29.638 29.700 -0.049 0.000 0.750 35 E HN 0.465 nan 8.360 nan 0.000 0.452 36 I N 0.040 120.589 120.570 -0.035 0.000 2.584 36 I HA -0.037 4.135 4.170 0.003 0.000 0.255 36 I C 0.751 176.867 176.117 -0.001 0.000 1.145 36 I CA 0.294 61.581 61.300 -0.023 0.000 1.462 36 I CB 0.429 38.407 38.000 -0.036 0.000 1.102 36 I HN -0.082 nan 8.210 nan 0.000 0.433 37 A N 0.344 123.171 122.820 0.011 0.000 2.839 37 A HA 0.414 4.735 4.320 0.003 0.000 0.303 37 A C -2.087 175.527 177.584 0.051 0.000 1.181 37 A CA -0.803 51.257 52.037 0.039 0.000 0.808 37 A CB 0.044 19.087 19.000 0.073 0.000 1.391 37 A HN -0.113 nan 8.150 nan 0.000 0.433 38 P HA -0.258 nan 4.420 nan 0.000 0.216 38 P C 1.756 179.086 177.300 0.051 0.000 1.154 38 P CA 2.351 65.471 63.100 0.034 0.000 0.865 38 P CB 0.208 31.921 31.700 0.022 0.000 0.789 39 A N 0.101 122.955 122.820 0.057 0.000 2.084 39 A HA -0.131 4.191 4.320 0.003 0.000 0.221 39 A C 2.291 179.927 177.584 0.086 0.000 1.161 39 A CA 1.907 53.983 52.037 0.064 0.000 0.653 39 A CB -1.497 17.543 19.000 0.066 0.000 0.802 39 A HN 0.242 nan 8.150 nan 0.000 0.457 40 A N -0.274 122.617 122.820 0.120 0.000 2.178 40 A HA -0.112 4.210 4.320 0.003 0.000 0.218 40 A C 1.983 179.671 177.584 0.173 0.000 1.157 40 A CA 1.708 53.836 52.037 0.152 0.000 0.689 40 A CB -0.443 18.684 19.000 0.211 0.000 0.787 40 A HN 0.634 nan 8.150 nan 0.000 0.465 41 K N 0.230 120.704 120.400 0.123 0.000 2.097 41 K HA -0.171 4.150 4.320 0.003 0.000 0.205 41 K C 1.019 177.653 176.600 0.056 0.000 1.050 41 K CA 1.545 57.897 56.287 0.108 0.000 0.938 41 K CB -0.272 32.256 32.500 0.046 0.000 0.718 41 K HN 0.484 nan 8.250 nan 0.000 0.442 42 D N 0.999 121.410 120.400 0.019 0.000 2.265 42 D HA -0.172 4.470 4.640 0.003 0.000 0.208 42 D C 1.833 178.087 176.300 -0.076 0.000 0.977 42 D CA 0.974 54.960 54.000 -0.023 0.000 0.871 42 D CB 0.081 40.873 40.800 -0.014 0.000 0.925 42 D HN 0.344 nan 8.370 nan 0.000 0.485 43 L N -0.456 120.695 121.223 -0.120 0.000 2.156 43 L HA -0.020 4.321 4.340 0.003 0.000 0.208 43 L C 0.613 177.220 176.870 -0.439 0.000 1.095 43 L CA 0.428 55.073 54.840 -0.324 0.000 0.770 43 L CB -0.134 41.560 42.059 -0.609 0.000 0.914 43 L HN -0.128 nan 8.230 nan 0.000 0.439 44 F N -0.328 119.408 119.950 -0.356 0.000 2.410 44 F HA 0.109 4.637 4.527 0.002 0.000 0.349 44 F C 1.628 177.052 175.800 -0.627 0.000 1.117 44 F CA -0.411 57.176 58.000 -0.689 0.000 1.104 44 F CB 1.329 39.708 39.000 -1.035 0.000 1.122 44 F HN -0.119 nan 8.300 nan 0.000 0.483 45 S N 2.638 118.089 115.700 -0.415 0.000 2.399 45 S HA -0.245 4.226 4.470 0.003 0.000 0.231 45 S C 1.561 176.119 174.600 -0.070 0.000 1.022 45 S CA 1.096 59.201 58.200 -0.159 0.000 0.983 45 S CB -0.921 62.252 63.200 -0.046 0.000 0.803 45 S HN 0.676 nan 8.310 nan 0.000 0.480 46 F N 0.432 120.377 119.950 -0.007 0.000 2.797 46 F HA 0.497 5.025 4.527 0.002 0.000 0.302 46 F C 1.473 177.233 175.800 -0.067 0.000 1.130 46 F CA -0.338 57.638 58.000 -0.040 0.000 1.387 46 F CB -0.378 38.581 39.000 -0.068 0.000 1.107 46 F HN 0.073 nan 8.300 nan 0.000 0.577 47 L N 0.247 121.386 121.223 -0.139 0.000 2.408 47 L HA 0.178 4.520 4.340 0.003 0.000 0.215 47 L C 0.794 177.644 176.870 -0.033 0.000 1.081 47 L CA -0.006 54.798 54.840 -0.061 0.000 0.840 47 L CB -0.272 41.716 42.059 -0.118 0.000 1.002 47 L HN -0.101 nan 8.230 nan 0.000 0.468 48 K N 1.265 121.635 120.400 -0.050 0.000 2.453 48 K HA 0.200 4.522 4.320 0.003 0.000 0.280 48 K C 0.988 177.582 176.600 -0.009 0.000 1.045 48 K CA 0.770 57.040 56.287 -0.029 0.000 1.059 48 K CB 0.337 32.815 32.500 -0.037 0.000 0.901 48 K HN 0.299 nan 8.250 nan 0.000 0.475 49 G N 1.909 110.706 108.800 -0.004 0.000 2.279 49 G HA2 -0.322 3.639 3.960 0.003 0.000 0.223 49 G HA3 -0.322 3.639 3.960 0.003 0.000 0.223 49 G C 0.471 175.375 174.900 0.006 0.000 1.015 49 G CA 0.216 45.317 45.100 0.001 0.000 0.621 49 G HN 0.756 nan 8.290 nan 0.000 0.506 50 T N -1.114 113.445 114.554 0.008 0.000 2.748 50 T HA 0.585 4.937 4.350 0.003 0.000 0.304 50 T C 1.329 176.035 174.700 0.010 0.000 1.041 50 T CA 1.236 63.344 62.100 0.013 0.000 1.033 50 T CB 1.702 70.582 68.868 0.020 0.000 0.995 50 T HN 0.855 nan 8.240 nan 0.000 0.536 51 S N 0.131 115.838 115.700 0.013 0.000 2.506 51 S HA 0.211 4.682 4.470 0.003 0.000 0.230 51 S C 0.404 175.014 174.600 0.017 0.000 1.066 51 S CA -0.173 58.035 58.200 0.012 0.000 0.940 51 S CB -0.193 63.013 63.200 0.011 0.000 0.818 51 S HN 0.807 nan 8.310 nan 0.000 0.518 52 E N 0.872 121.086 120.200 0.023 0.000 2.235 52 E HA 0.410 4.762 4.350 0.003 0.000 0.265 52 E C -1.167 175.461 176.600 0.047 0.000 0.940 52 E CA -0.774 55.648 56.400 0.037 0.000 0.819 52 E CB 2.047 31.776 29.700 0.049 0.000 1.206 52 E HN 0.030 nan 8.360 nan 0.000 0.409 53 V N 4.440 124.391 119.914 0.062 0.000 2.425 53 V HA 0.037 4.159 4.120 0.003 0.000 0.276 53 V C -1.888 174.300 176.094 0.157 0.000 1.017 53 V CA -1.112 61.232 62.300 0.074 0.000 1.062 53 V CB -0.594 31.227 31.823 -0.004 0.000 0.997 53 V HN 0.564 nan 8.190 nan 0.000 0.476 54 P HA -0.015 nan 4.420 nan 0.000 0.263 54 P C 0.162 177.514 177.300 0.088 0.000 1.175 54 P CA 0.347 63.484 63.100 0.062 0.000 0.761 54 P CB 0.638 32.355 31.700 0.028 0.000 0.794 55 Q N 1.694 121.485 119.800 -0.015 0.000 2.373 55 Q HA 0.051 4.392 4.340 0.003 0.000 0.210 55 Q C 0.146 176.085 176.000 -0.102 0.000 0.913 55 Q CA 0.832 56.550 55.803 -0.142 0.000 0.911 55 Q CB 0.048 28.591 28.738 -0.325 0.000 1.040 55 Q HN 0.549 nan 8.270 nan 0.000 0.521 56 N N 1.183 119.839 118.700 -0.074 0.000 2.599 56 N HA 0.090 4.832 4.740 0.003 0.000 0.309 56 N C -1.290 174.185 175.510 -0.059 0.000 1.743 56 N CA -0.135 52.874 53.050 -0.068 0.000 0.918 56 N CB 0.557 39.005 38.487 -0.066 0.000 1.339 56 N HN 0.053 nan 8.380 nan 0.000 0.493 57 N N 1.237 119.895 118.700 -0.070 0.000 2.419 57 N HA 0.235 4.977 4.740 0.003 0.000 0.277 57 N C -1.947 173.492 175.510 -0.118 0.000 1.006 57 N CA -1.838 51.159 53.050 -0.088 0.000 0.923 57 N CB 1.868 40.296 38.487 -0.099 0.000 1.140 57 N HN 0.016 nan 8.380 nan 0.000 0.488 58 P HA 0.023 nan 4.420 nan 0.000 0.227 58 P C 0.671 177.916 177.300 -0.092 0.000 1.161 58 P CA 0.881 63.939 63.100 -0.070 0.000 0.788 58 P CB 0.721 32.401 31.700 -0.034 0.000 0.822 59 E N 0.030 120.142 120.200 -0.146 0.000 2.028 59 E HA -0.119 4.233 4.350 0.003 0.000 0.191 59 E C 2.062 178.348 176.600 -0.522 0.000 0.988 59 E CA 0.636 56.916 56.400 -0.200 0.000 0.799 59 E CB -0.706 28.924 29.700 -0.116 0.000 0.755 59 E HN 0.149 nan 8.360 nan 0.000 0.447 60 L N 1.322 121.996 121.223 -0.915 0.000 2.021 60 L HA -0.334 4.007 4.340 0.003 0.000 0.215 60 L C 2.438 179.196 176.870 -0.187 0.000 1.074 60 L CA 1.724 55.949 54.840 -1.025 0.000 0.760 60 L CB -0.144 41.410 42.059 -0.842 0.000 0.889 60 L HN 0.168 nan 8.230 nan 0.000 0.433 61 Q N -0.702 119.040 119.800 -0.097 0.000 2.119 61 Q HA -0.177 4.165 4.340 0.003 0.000 0.201 61 Q C 2.264 178.327 176.000 0.105 0.000 0.972 61 Q CA 1.528 57.360 55.803 0.047 0.000 0.847 61 Q CB -0.251 28.488 28.738 0.002 0.000 0.903 61 Q HN 0.738 nan 8.270 nan 0.000 0.433 62 A N 0.064 122.927 122.820 0.071 0.000 1.929 62 A HA -0.197 4.124 4.320 0.003 0.000 0.216 62 A C 1.683 179.375 177.584 0.179 0.000 1.176 62 A CA 1.507 53.610 52.037 0.111 0.000 0.628 62 A CB -0.667 18.381 19.000 0.079 0.000 0.816 62 A HN 0.463 nan 8.150 nan 0.000 0.444 63 H N 0.139 119.271 119.070 0.104 0.000 2.254 63 H HA -0.080 4.477 4.556 0.002 0.000 0.294 63 H C 2.215 177.720 175.328 0.295 0.000 1.071 63 H CA 2.479 58.666 56.048 0.231 0.000 1.228 63 H CB -0.236 29.705 29.762 0.298 0.000 1.358 63 H HN 0.373 nan 8.280 nan 0.000 0.495 64 A N 0.072 123.227 122.820 0.558 0.000 2.024 64 A HA -0.119 4.202 4.320 0.003 0.000 0.220 64 A C 2.603 180.385 177.584 0.330 0.000 1.164 64 A CA 1.542 53.812 52.037 0.390 0.000 0.643 64 A CB -1.413 17.861 19.000 0.457 0.000 0.806 64 A HN 0.690 nan 8.150 nan 0.000 0.451 65 G N -0.375 108.614 108.800 0.315 0.000 2.402 65 G HA2 -0.209 3.752 3.960 0.003 0.000 0.216 65 G HA3 -0.209 3.752 3.960 0.003 0.000 0.216 65 G C 1.670 176.782 174.900 0.354 0.000 1.162 65 G CA 1.051 46.377 45.100 0.376 0.000 0.777 65 G HN 0.584 nan 8.290 nan 0.000 0.539 66 K N 0.004 120.537 120.400 0.220 0.000 2.057 66 K HA 0.004 4.325 4.320 0.003 0.000 0.206 66 K C 2.585 179.268 176.600 0.138 0.000 1.050 66 K CA 0.938 57.322 56.287 0.162 0.000 0.935 66 K CB -0.266 32.280 32.500 0.076 0.000 0.715 66 K HN 0.195 nan 8.250 nan 0.000 0.439 67 V N 0.931 120.901 119.914 0.094 0.000 2.282 67 V HA -0.276 3.846 4.120 0.003 0.000 0.249 67 V C 1.981 178.074 176.094 -0.001 0.000 1.057 67 V CA 1.909 64.215 62.300 0.010 0.000 1.032 67 V CB -0.593 31.163 31.823 -0.111 0.000 0.645 67 V HN 0.207 nan 8.190 nan 0.000 0.447 68 F N -0.072 119.821 119.950 -0.095 0.000 2.259 68 F HA -0.068 4.460 4.527 0.002 0.000 0.298 68 F C 2.457 178.347 175.800 0.150 0.000 1.088 68 F CA 1.616 59.566 58.000 -0.084 0.000 1.358 68 F CB -0.237 38.418 39.000 -0.574 0.000 1.040 68 F HN 0.002 nan 8.300 nan 0.000 0.505 69 K N 0.854 121.506 120.400 0.420 0.000 2.057 69 K HA -0.157 4.165 4.320 0.003 0.000 0.207 69 K C 1.979 178.571 176.600 -0.014 0.000 1.049 69 K CA 1.169 57.574 56.287 0.196 0.000 0.931 69 K CB -0.271 32.418 32.500 0.315 0.000 0.714 69 K HN 0.292 nan 8.250 nan 0.000 0.440 70 L N 0.590 121.828 121.223 0.025 0.000 2.046 70 L HA -0.181 4.161 4.340 0.003 0.000 0.208 70 L C 2.351 179.158 176.870 -0.104 0.000 1.077 70 L CA 0.826 55.636 54.840 -0.050 0.000 0.747 70 L CB -0.436 41.607 42.059 -0.026 0.000 0.896 70 L HN 0.006 nan 8.230 nan 0.000 0.432 71 V N -0.765 119.122 119.914 -0.045 0.000 2.407 71 V HA -0.341 3.781 4.120 0.003 0.000 0.248 71 V C 2.221 178.192 176.094 -0.205 0.000 1.055 71 V CA 1.997 64.273 62.300 -0.040 0.000 1.049 71 V CB -0.847 31.073 31.823 0.161 0.000 0.662 71 V HN 0.466 nan 8.190 nan 0.000 0.455 72 Y N 1.255 121.334 120.300 -0.369 0.000 2.200 72 Y HA -0.204 4.348 4.550 0.002 0.000 0.290 72 Y C 2.530 178.131 175.900 -0.497 0.000 1.137 72 Y CA 2.033 59.775 58.100 -0.596 0.000 1.163 72 Y CB -0.081 37.841 38.460 -0.896 0.000 0.988 72 Y HN 0.290 nan 8.280 nan 0.000 0.518 73 E N 0.417 120.116 120.200 -0.834 0.000 2.150 73 E HA -0.159 4.192 4.350 0.003 0.000 0.193 73 E C 2.368 178.631 176.600 -0.562 0.000 0.985 73 E CA 0.680 56.572 56.400 -0.846 0.000 0.814 73 E CB -0.231 29.197 29.700 -0.453 0.000 0.752 73 E HN 0.635 nan 8.360 nan 0.000 0.466 74 A N 1.763 124.337 122.820 -0.411 0.000 1.883 74 A HA -0.208 4.113 4.320 0.003 0.000 0.217 74 A C 2.442 179.836 177.584 -0.316 0.000 1.186 74 A CA 1.927 53.781 52.037 -0.305 0.000 0.624 74 A CB -0.772 18.089 19.000 -0.231 0.000 0.822 74 A HN 0.308 nan 8.150 nan 0.000 0.444 75 A N -0.422 122.171 122.820 -0.377 0.000 1.940 75 A HA -0.079 4.242 4.320 0.003 0.000 0.219 75 A C 1.977 179.379 177.584 -0.303 0.000 1.176 75 A CA 1.744 53.580 52.037 -0.336 0.000 0.631 75 A CB -0.455 18.303 19.000 -0.404 0.000 0.814 75 A HN 0.445 nan 8.150 nan 0.000 0.446 76 I N -0.572 119.759 120.570 -0.398 0.000 2.333 76 I HA -0.168 4.004 4.170 0.003 0.000 0.246 76 I C 2.523 178.499 176.117 -0.235 0.000 1.106 76 I CA 1.473 62.593 61.300 -0.300 0.000 1.411 76 I CB -1.541 36.224 38.000 -0.392 0.000 1.082 76 I HN 0.532 nan 8.210 nan 0.000 0.420 77 Q N 1.014 120.652 119.800 -0.270 0.000 2.135 77 Q HA -0.194 4.148 4.340 0.003 0.000 0.204 77 Q C 2.368 178.275 176.000 -0.156 0.000 0.981 77 Q CA 1.504 57.188 55.803 -0.198 0.000 0.856 77 Q CB -0.017 28.599 28.738 -0.203 0.000 0.902 77 Q HN 0.465 nan 8.270 nan 0.000 0.425 78 L N 0.370 121.496 121.223 -0.162 0.000 2.093 78 L HA -0.160 4.181 4.340 0.003 0.000 0.208 78 L C 2.625 179.433 176.870 -0.102 0.000 1.085 78 L CA 1.151 55.916 54.840 -0.124 0.000 0.755 78 L CB -0.390 41.593 42.059 -0.126 0.000 0.904 78 L HN 0.320 nan 8.230 nan 0.000 0.435 79 E N 0.032 120.166 120.200 -0.111 0.000 2.076 79 E HA -0.140 4.212 4.350 0.003 0.000 0.190 79 E C 2.228 178.785 176.600 -0.072 0.000 0.979 79 E CA 1.076 57.426 56.400 -0.084 0.000 0.807 79 E CB 0.237 29.887 29.700 -0.084 0.000 0.761 79 E HN 0.268 nan 8.360 nan 0.000 0.454 80 V N 0.933 120.798 119.914 -0.082 0.000 2.244 80 V HA -0.235 3.887 4.120 0.003 0.000 0.244 80 V C 2.700 178.758 176.094 -0.061 0.000 1.042 80 V CA 2.474 64.734 62.300 -0.068 0.000 1.006 80 V CB -0.687 31.089 31.823 -0.079 0.000 0.641 80 V HN 0.517 nan 8.190 nan 0.000 0.446 81 T N -3.726 110.785 114.554 -0.071 0.000 3.039 81 T HA 0.325 4.677 4.350 0.003 0.000 0.250 81 T C 1.585 176.249 174.700 -0.059 0.000 1.052 81 T CA 1.299 63.361 62.100 -0.063 0.000 1.125 81 T CB 0.861 69.687 68.868 -0.070 0.000 0.908 81 T HN 1.025 nan 8.240 nan 0.000 0.473 82 G N 0.853 109.614 108.800 -0.066 0.000 2.194 82 G HA2 -0.162 3.799 3.960 0.003 0.000 0.236 82 G HA3 -0.162 3.799 3.960 0.003 0.000 0.236 82 G C 0.191 175.051 174.900 -0.066 0.000 0.987 82 G CA 0.360 45.424 45.100 -0.060 0.000 0.635 82 G HN 1.599 nan 8.290 nan 0.000 0.520 83 V N -2.471 117.398 119.914 -0.075 0.000 3.158 83 V HA 0.915 5.036 4.120 0.003 0.000 0.311 83 V C 0.226 176.262 176.094 -0.097 0.000 1.181 83 V CA -1.155 61.098 62.300 -0.079 0.000 1.054 83 V CB 2.129 33.910 31.823 -0.069 0.000 1.085 83 V HN 0.596 nan 8.190 nan 0.000 0.446 84 V N 1.970 121.824 119.914 -0.100 0.000 2.364 84 V HA 0.334 4.456 4.120 0.003 0.000 0.272 84 V C 0.167 176.203 176.094 -0.097 0.000 1.036 84 V CA -0.423 61.810 62.300 -0.113 0.000 0.880 84 V CB 1.210 32.961 31.823 -0.121 0.000 0.991 84 V HN 0.714 nan 8.190 nan 0.000 0.460 85 V N 4.833 124.690 119.914 -0.094 0.000 2.415 85 V HA 0.099 4.221 4.120 0.003 0.000 0.267 85 V C 0.848 176.900 176.094 -0.070 0.000 1.042 85 V CA -0.151 62.103 62.300 -0.077 0.000 1.000 85 V CB 0.704 32.484 31.823 -0.072 0.000 1.015 85 V HN 0.948 nan 8.190 nan 0.000 0.478 86 T N 5.711 120.229 114.554 -0.061 0.000 2.769 86 T HA 0.222 4.574 4.350 0.003 0.000 0.293 86 T C 0.102 174.779 174.700 -0.040 0.000 0.931 86 T CA -0.339 61.730 62.100 -0.051 0.000 1.139 86 T CB 0.143 68.983 68.868 -0.047 0.000 0.881 86 T HN 0.927 nan 8.240 nan 0.000 0.532 87 D N 2.415 122.795 120.400 -0.034 0.000 2.666 87 D HA 0.523 5.165 4.640 0.003 0.000 0.252 87 D C 1.433 177.726 176.300 -0.011 0.000 1.143 87 D CA -0.761 53.225 54.000 -0.023 0.000 1.096 87 D CB 0.328 41.112 40.800 -0.026 0.000 1.260 87 D HN 0.305 nan 8.370 nan 0.000 0.633 88 A N -0.526 122.291 122.820 -0.005 0.000 1.933 88 A HA -0.112 4.210 4.320 0.003 0.000 0.218 88 A C 2.057 179.648 177.584 0.012 0.000 1.175 88 A CA 2.341 54.380 52.037 0.004 0.000 0.628 88 A CB -1.327 17.676 19.000 0.006 0.000 0.814 88 A HN 0.642 nan 8.150 nan 0.000 0.444 89 T N 0.473 115.033 114.554 0.011 0.000 2.746 89 T HA -0.074 4.278 4.350 0.003 0.000 0.267 89 T C 1.759 176.475 174.700 0.028 0.000 1.039 89 T CA 1.483 63.595 62.100 0.020 0.000 1.142 89 T CB -0.332 68.544 68.868 0.014 0.000 0.866 89 T HN 0.391 nan 8.240 nan 0.000 0.444 90 L N 0.363 121.594 121.223 0.014 0.000 2.156 90 L HA 0.010 4.351 4.340 0.003 0.000 0.208 90 L C 2.583 179.472 176.870 0.032 0.000 1.095 90 L CA 1.051 55.903 54.840 0.019 0.000 0.770 90 L CB -0.437 41.614 42.059 -0.013 0.000 0.914 90 L HN 0.228 nan 8.230 nan 0.000 0.439 91 K N 0.113 120.525 120.400 0.020 0.000 2.097 91 K HA -0.173 4.149 4.320 0.003 0.000 0.205 91 K C 1.730 178.356 176.600 0.043 0.000 1.050 91 K CA 1.514 57.817 56.287 0.026 0.000 0.938 91 K CB -0.258 32.251 32.500 0.014 0.000 0.718 91 K HN 0.200 nan 8.250 nan 0.000 0.442 92 N N 1.402 120.127 118.700 0.042 0.000 2.270 92 N HA -0.067 4.674 4.740 0.003 0.000 0.181 92 N C 1.675 177.221 175.510 0.061 0.000 1.016 92 N CA 0.527 53.603 53.050 0.043 0.000 0.870 92 N CB -0.013 38.495 38.487 0.035 0.000 0.979 92 N HN 0.062 nan 8.380 nan 0.000 0.431 93 L N -0.376 120.900 121.223 0.088 0.000 2.012 93 L HA -0.123 4.218 4.340 0.003 0.000 0.210 93 L C 2.369 179.408 176.870 0.282 0.000 1.073 93 L CA 1.574 56.512 54.840 0.164 0.000 0.748 93 L CB -1.061 41.123 42.059 0.208 0.000 0.891 93 L HN 0.372 nan 8.230 nan 0.000 0.431 94 G N -1.379 107.543 108.800 0.204 0.000 2.442 94 G HA2 -0.317 3.645 3.960 0.003 0.000 0.219 94 G HA3 -0.317 3.645 3.960 0.003 0.000 0.219 94 G C 1.803 176.804 174.900 0.169 0.000 1.141 94 G CA 1.065 46.288 45.100 0.206 0.000 0.763 94 G HN 0.399 nan 8.290 nan 0.000 0.554 95 S N -0.362 115.399 115.700 0.101 0.000 2.355 95 S HA -0.135 4.337 4.470 0.003 0.000 0.222 95 S C 2.474 177.097 174.600 0.037 0.000 1.031 95 S CA 1.727 59.963 58.200 0.060 0.000 0.993 95 S CB -0.474 62.749 63.200 0.038 0.000 0.859 95 S HN 0.350 nan 8.310 nan 0.000 0.453 96 V N 1.299 121.216 119.914 0.006 0.000 2.490 96 V HA -0.134 3.987 4.120 0.003 0.000 0.250 96 V C 1.882 177.908 176.094 -0.114 0.000 1.061 96 V CA 2.578 64.839 62.300 -0.065 0.000 1.064 96 V CB -0.863 30.905 31.823 -0.092 0.000 0.670 96 V HN 0.703 nan 8.190 nan 0.000 0.461 97 H N -0.843 118.258 119.070 0.052 0.000 2.428 97 H HA 0.008 4.566 4.556 0.003 0.000 0.296 97 H C 2.235 177.579 175.328 0.027 0.000 1.062 97 H CA 1.714 57.784 56.048 0.038 0.000 1.350 97 H CB -0.102 29.720 29.762 0.101 0.000 1.403 97 H HN 0.382 nan 8.280 nan 0.000 0.533 98 V N 0.002 120.004 119.914 0.146 0.000 2.295 98 V HA -0.256 3.866 4.120 0.003 0.000 0.246 98 V C 2.192 178.307 176.094 0.035 0.000 1.049 98 V CA 2.003 64.357 62.300 0.090 0.000 1.024 98 V CB -0.518 31.352 31.823 0.079 0.000 0.648 98 V HN 0.415 nan 8.190 nan 0.000 0.447 99 S N -0.448 115.260 115.700 0.012 0.000 2.402 99 S HA -0.188 4.284 4.470 0.003 0.000 0.233 99 S C 1.807 176.388 174.600 -0.032 0.000 1.030 99 S CA 1.200 59.394 58.200 -0.010 0.000 1.003 99 S CB -0.238 62.952 63.200 -0.017 0.000 0.813 99 S HN 0.442 nan 8.310 nan 0.000 0.477 100 K N 0.208 120.576 120.400 -0.054 0.000 2.404 100 K HA 0.224 4.545 4.320 0.003 0.000 0.194 100 K C 1.258 177.799 176.600 -0.099 0.000 1.023 100 K CA 0.556 56.780 56.287 -0.105 0.000 1.094 100 K CB -0.011 32.382 32.500 -0.178 0.000 0.841 100 K HN 0.446 nan 8.250 nan 0.000 0.523 101 G N 1.099 109.877 108.800 -0.038 0.000 2.132 101 G HA2 -0.226 3.736 3.960 0.003 0.000 0.234 101 G HA3 -0.226 3.736 3.960 0.003 0.000 0.234 101 G C 0.070 174.996 174.900 0.044 0.000 0.989 101 G CA 0.151 45.249 45.100 -0.002 0.000 0.676 101 G HN 0.095 nan 8.290 nan 0.000 0.522 102 V N 0.653 120.588 119.914 0.035 0.000 2.530 102 V HA 0.696 4.817 4.120 0.003 0.000 0.282 102 V C 0.859 177.145 176.094 0.321 0.000 1.048 102 V CA 0.279 62.640 62.300 0.102 0.000 0.997 102 V CB 1.179 33.032 31.823 0.052 0.000 0.987 102 V HN 1.115 nan 8.190 nan 0.000 0.477 103 A N 2.960 126.129 122.820 0.582 0.000 2.346 103 A HA 0.610 4.931 4.320 0.003 0.000 0.313 103 A C 0.688 178.501 177.584 0.383 0.000 1.140 103 A CA -0.545 51.684 52.037 0.321 0.000 0.826 103 A CB 0.775 19.844 19.000 0.115 0.000 1.332 103 A HN 0.723 nan 8.150 nan 0.000 0.457 104 D N 0.459 121.044 120.400 0.308 0.000 2.221 104 D HA -0.069 4.572 4.640 0.003 0.000 0.204 104 D C 1.740 178.248 176.300 0.347 0.000 0.982 104 D CA 1.957 56.174 54.000 0.362 0.000 0.857 104 D CB -0.120 40.752 40.800 0.121 0.000 0.934 104 D HN 0.578 nan 8.370 nan 0.000 0.475 105 A N -0.695 122.218 122.820 0.156 0.000 2.238 105 A HA -0.035 4.287 4.320 0.003 0.000 0.208 105 A C 1.462 179.094 177.584 0.080 0.000 1.177 105 A CA 0.480 52.565 52.037 0.080 0.000 0.804 105 A CB -0.611 18.373 19.000 -0.025 0.000 0.823 105 A HN 0.306 nan 8.150 nan 0.000 0.482 106 H N -1.802 117.343 119.070 0.125 0.000 2.395 106 H HA -0.043 4.515 4.556 0.003 0.000 0.299 106 H C 1.405 176.729 175.328 -0.007 0.000 1.070 106 H CA 1.704 57.764 56.048 0.020 0.000 1.356 106 H CB -0.141 29.579 29.762 -0.071 0.000 1.401 106 H HN 0.564 nan 8.280 nan 0.000 0.524 107 F N 0.418 120.481 119.950 0.187 0.000 2.154 107 F HA -0.133 4.395 4.527 0.003 0.000 0.301 107 F C -0.629 175.277 175.800 0.177 0.000 1.087 107 F CA 0.833 58.955 58.000 0.203 0.000 1.274 107 F CB -1.357 37.759 39.000 0.193 0.000 1.009 107 F HN 0.232 nan 8.300 nan 0.000 0.485 108 P HA -0.038 nan 4.420 nan 0.000 0.225 108 P C 1.857 179.178 177.300 0.035 0.000 1.156 108 P CA 0.806 63.971 63.100 0.108 0.000 0.787 108 P CB 0.061 31.813 31.700 0.088 0.000 0.802 109 V N -0.127 119.819 119.914 0.054 0.000 2.244 109 V HA -0.186 3.936 4.120 0.003 0.000 0.244 109 V C 2.428 178.505 176.094 -0.029 0.000 1.042 109 V CA 1.830 64.139 62.300 0.016 0.000 1.006 109 V CB -1.218 30.641 31.823 0.060 0.000 0.641 109 V HN -0.055 nan 8.190 nan 0.000 0.446 110 V N 0.088 119.999 119.914 -0.005 0.000 2.594 110 V HA -0.252 3.870 4.120 0.003 0.000 0.253 110 V C 2.345 178.351 176.094 -0.146 0.000 1.069 110 V CA 2.138 64.453 62.300 0.025 0.000 1.082 110 V CB -0.749 31.151 31.823 0.128 0.000 0.680 110 V HN 0.575 nan 8.190 nan 0.000 0.469 111 K N 0.071 120.248 120.400 -0.370 0.000 2.007 111 K HA -0.159 4.162 4.320 0.003 0.000 0.206 111 K C 2.185 178.571 176.600 -0.358 0.000 1.047 111 K CA 1.310 57.127 56.287 -0.785 0.000 0.937 111 K CB -0.056 32.045 32.500 -0.665 0.000 0.718 111 K HN 0.330 nan 8.250 nan 0.000 0.438 112 E N 0.450 120.538 120.200 -0.186 0.000 2.153 112 E HA -0.157 4.194 4.350 0.003 0.000 0.194 112 E C 1.884 178.435 176.600 -0.083 0.000 0.988 112 E CA 1.167 57.504 56.400 -0.104 0.000 0.811 112 E CB -0.181 29.482 29.700 -0.061 0.000 0.746 112 E HN 0.448 nan 8.360 nan 0.000 0.466 113 A N 0.900 123.673 122.820 -0.078 0.000 1.968 113 A HA -0.073 4.249 4.320 0.003 0.000 0.217 113 A C 2.270 179.918 177.584 0.106 0.000 1.169 113 A CA 0.759 52.778 52.037 -0.030 0.000 0.638 113 A CB -0.424 18.463 19.000 -0.188 0.000 0.812 113 A HN 0.153 nan 8.150 nan 0.000 0.446 114 I N -0.636 119.955 120.570 0.036 0.000 2.406 114 I HA -0.154 4.017 4.170 0.003 0.000 0.249 114 I C 2.195 178.265 176.117 -0.079 0.000 1.122 114 I CA 0.747 62.032 61.300 -0.025 0.000 1.431 114 I CB -0.173 37.615 38.000 -0.354 0.000 1.087 114 I HN 0.270 nan 8.210 nan 0.000 0.424 115 L N 0.365 121.530 121.223 -0.097 0.000 2.109 115 L HA -0.143 4.199 4.340 0.003 0.000 0.207 115 L C 2.468 179.313 176.870 -0.042 0.000 1.086 115 L CA 1.261 56.066 54.840 -0.058 0.000 0.760 115 L CB -0.381 41.684 42.059 0.009 0.000 0.910 115 L HN 0.137 nan 8.230 nan 0.000 0.437 116 K N -0.612 119.766 120.400 -0.037 0.000 2.062 116 K HA -0.096 4.226 4.320 0.003 0.000 0.205 116 K C 2.088 178.672 176.600 -0.026 0.000 1.051 116 K CA 1.646 57.906 56.287 -0.044 0.000 0.941 116 K CB -0.203 32.275 32.500 -0.037 0.000 0.719 116 K HN 0.210 nan 8.250 nan 0.000 0.440 117 T N 2.035 116.613 114.554 0.040 0.000 2.607 117 T HA -0.140 4.212 4.350 0.003 0.000 0.267 117 T C 1.752 176.428 174.700 -0.040 0.000 1.049 117 T CA 1.170 63.322 62.100 0.086 0.000 1.162 117 T CB -0.125 68.936 68.868 0.322 0.000 0.863 117 T HN 0.067 nan 8.240 nan 0.000 0.424 118 I N 1.154 121.652 120.570 -0.120 0.000 2.614 118 I HA -0.052 4.120 4.170 0.003 0.000 0.258 118 I C 2.312 178.383 176.117 -0.076 0.000 1.189 118 I CA 1.219 62.376 61.300 -0.238 0.000 1.462 118 I CB -0.838 36.801 38.000 -0.601 0.000 1.092 118 I HN 0.291 nan 8.210 nan 0.000 0.442 119 K N 1.073 121.439 120.400 -0.058 0.000 2.155 119 K HA -0.133 4.189 4.320 0.003 0.000 0.203 119 K C 1.834 178.369 176.600 -0.109 0.000 1.052 119 K CA 0.936 57.160 56.287 -0.104 0.000 0.948 119 K CB 0.260 32.570 32.500 -0.318 0.000 0.728 119 K HN 0.348 nan 8.250 nan 0.000 0.448 120 E N -0.053 120.096 120.200 -0.085 0.000 2.051 120 E HA -0.123 4.228 4.350 0.003 0.000 0.189 120 E C 1.973 178.542 176.600 -0.051 0.000 0.979 120 E CA 1.060 57.425 56.400 -0.058 0.000 0.803 120 E CB 0.047 29.733 29.700 -0.025 0.000 0.761 120 E HN 0.011 nan 8.360 nan 0.000 0.451 121 V N 1.746 121.592 119.914 -0.114 0.000 2.282 121 V HA -0.252 3.869 4.120 0.003 0.000 0.249 121 V C 2.521 178.602 176.094 -0.023 0.000 1.057 121 V CA 2.086 64.287 62.300 -0.164 0.000 1.032 121 V CB -0.586 31.056 31.823 -0.301 0.000 0.645 121 V HN 0.313 nan 8.190 nan 0.000 0.447 122 V N -2.272 117.668 119.914 0.043 0.000 3.354 122 V HA 0.462 4.584 4.120 0.003 0.000 0.258 122 V C 1.576 177.742 176.094 0.120 0.000 1.159 122 V CA 0.761 63.128 62.300 0.112 0.000 1.125 122 V CB -0.830 31.105 31.823 0.185 0.000 0.774 122 V HN 0.662 nan 8.190 nan 0.000 0.464 123 G N 1.326 110.181 108.800 0.091 0.000 2.672 123 G HA2 -0.366 3.595 3.960 0.003 0.000 0.324 123 G HA3 -0.366 3.595 3.960 0.003 0.000 0.324 123 G C 1.292 176.275 174.900 0.139 0.000 1.286 123 G CA 1.446 46.588 45.100 0.071 0.000 1.004 123 G HN 1.624 nan 8.290 nan 0.000 0.548 124 A N -0.369 122.517 122.820 0.111 0.000 2.178 124 A HA 0.096 4.418 4.320 0.003 0.000 0.218 124 A C 2.134 179.813 177.584 0.159 0.000 1.157 124 A CA 2.209 54.322 52.037 0.127 0.000 0.689 124 A CB -0.326 18.725 19.000 0.085 0.000 0.787 124 A HN 0.608 nan 8.150 nan 0.000 0.465 125 K N -1.915 118.582 120.400 0.161 0.000 2.486 125 K HA -0.060 4.261 4.320 0.003 0.000 0.194 125 K C 0.091 176.791 176.600 0.167 0.000 1.033 125 K CA -0.238 56.130 56.287 0.136 0.000 1.004 125 K CB 0.008 32.574 32.500 0.109 0.000 0.798 125 K HN 0.653 nan 8.250 nan 0.000 0.495 126 W N 2.554 123.878 121.300 0.041 0.000 2.193 126 W HA -0.071 4.591 4.660 0.002 0.000 0.338 126 W C 0.256 176.804 176.519 0.049 0.000 1.310 126 W CA 0.611 57.984 57.345 0.047 0.000 1.243 126 W CB 0.540 30.018 29.460 0.031 0.000 1.165 126 W HN -0.056 nan 8.180 nan 0.000 0.566 127 S N 2.533 117.850 115.700 -0.639 0.000 2.661 127 S HA 0.367 4.839 4.470 0.003 0.000 0.285 127 S C 0.294 174.351 174.600 -0.906 0.000 1.138 127 S CA -0.857 57.034 58.200 -0.514 0.000 0.855 127 S CB 2.022 65.090 63.200 -0.220 0.000 1.136 127 S HN 0.659 nan 8.310 nan 0.000 0.484 128 E N 0.639 120.561 120.200 -0.463 0.000 2.047 128 E HA -0.155 4.196 4.350 0.003 0.000 0.191 128 E C 1.624 178.050 176.600 -0.291 0.000 0.987 128 E CA 1.250 57.430 56.400 -0.367 0.000 0.799 128 E CB -0.186 29.442 29.700 -0.121 0.000 0.752 128 E HN 0.820 nan 8.360 nan 0.000 0.449 129 E N 0.945 121.023 120.200 -0.202 0.000 2.114 129 E HA -0.237 4.115 4.350 0.003 0.000 0.199 129 E C 1.933 178.448 176.600 -0.142 0.000 1.008 129 E CA 0.954 57.274 56.400 -0.132 0.000 0.810 129 E CB -0.119 29.527 29.700 -0.091 0.000 0.739 129 E HN 0.144 nan 8.360 nan 0.000 0.456 130 L N 0.877 121.968 121.223 -0.219 0.000 2.109 130 L HA -0.073 4.269 4.340 0.003 0.000 0.207 130 L C 1.974 178.827 176.870 -0.029 0.000 1.086 130 L CA 1.965 56.737 54.840 -0.114 0.000 0.760 130 L CB -0.670 41.290 42.059 -0.166 0.000 0.910 130 L HN 0.258 nan 8.230 nan 0.000 0.437 131 N N -1.321 117.237 118.700 -0.238 0.000 2.188 131 N HA -0.214 4.527 4.740 0.003 0.000 0.184 131 N C 1.975 177.534 175.510 0.081 0.000 1.018 131 N CA 1.224 54.271 53.050 -0.004 0.000 0.858 131 N CB 0.076 38.516 38.487 -0.079 0.000 0.989 131 N HN 0.519 nan 8.380 nan 0.000 0.426 132 S N 0.532 116.223 115.700 -0.015 0.000 2.356 132 S HA -0.073 4.399 4.470 0.003 0.000 0.223 132 S C 2.172 176.796 174.600 0.040 0.000 1.032 132 S CA 1.305 59.516 58.200 0.018 0.000 1.005 132 S CB -0.467 62.721 63.200 -0.019 0.000 0.867 132 S HN 0.434 nan 8.310 nan 0.000 0.449 133 A N 0.111 122.942 122.820 0.019 0.000 1.917 133 A HA -0.097 4.225 4.320 0.003 0.000 0.219 133 A C 1.901 179.485 177.584 -0.001 0.000 1.182 133 A CA 1.623 53.652 52.037 -0.012 0.000 0.633 133 A CB -1.302 17.668 19.000 -0.049 0.000 0.819 133 A HN 0.823 nan 8.150 nan 0.000 0.448 134 W N -0.337 120.988 121.300 0.042 0.000 2.584 134 W HA 0.031 4.692 4.660 0.002 0.000 0.264 134 W C 2.461 179.030 176.519 0.084 0.000 1.264 134 W CA 1.376 58.768 57.345 0.078 0.000 1.306 134 W CB -0.280 29.242 29.460 0.105 0.000 1.110 134 W HN 0.227 nan 8.180 nan 0.000 0.606 135 T N 0.643 115.375 114.554 0.296 0.000 2.812 135 T HA -0.123 4.229 4.350 0.003 0.000 0.264 135 T C 1.731 176.526 174.700 0.159 0.000 1.042 135 T CA 1.266 63.493 62.100 0.212 0.000 1.140 135 T CB -0.255 68.705 68.868 0.152 0.000 0.870 135 T HN 0.002 nan 8.240 nan 0.000 0.445 136 I N 1.489 122.116 120.570 0.095 0.000 2.142 136 I HA -0.155 4.017 4.170 0.003 0.000 0.240 136 I C 2.939 179.072 176.117 0.027 0.000 1.078 136 I CA 1.191 62.518 61.300 0.045 0.000 1.343 136 I CB -0.508 37.492 38.000 -0.000 0.000 1.046 136 I HN 0.163 nan 8.210 nan 0.000 0.405 137 A N -0.077 122.740 122.820 -0.004 0.000 1.978 137 A HA -0.281 4.041 4.320 0.003 0.000 0.220 137 A C 2.301 179.892 177.584 0.012 0.000 1.170 137 A CA 1.631 53.628 52.037 -0.065 0.000 0.636 137 A CB -0.999 17.879 19.000 -0.202 0.000 0.810 137 A HN 0.549 nan 8.150 nan 0.000 0.448 138 Y N 0.686 121.005 120.300 0.032 0.000 2.184 138 Y HA -0.166 4.386 4.550 0.003 0.000 0.290 138 Y C 1.976 177.893 175.900 0.029 0.000 1.129 138 Y CA 1.923 60.055 58.100 0.054 0.000 1.144 138 Y CB -0.126 38.398 38.460 0.107 0.000 0.995 138 Y HN 0.320 nan 8.280 nan 0.000 0.513 139 D N 0.088 120.628 120.400 0.233 0.000 2.123 139 D HA -0.171 4.471 4.640 0.003 0.000 0.196 139 D C 2.004 178.289 176.300 -0.025 0.000 0.992 139 D CA 1.518 55.592 54.000 0.124 0.000 0.833 139 D CB -0.139 40.722 40.800 0.102 0.000 0.954 139 D HN 0.438 nan 8.370 nan 0.000 0.455 140 E N 0.110 120.284 120.200 -0.043 0.000 2.106 140 E HA -0.126 4.226 4.350 0.003 0.000 0.192 140 E C 2.217 178.733 176.600 -0.140 0.000 0.984 140 E CA 0.242 56.590 56.400 -0.086 0.000 0.806 140 E CB -0.320 29.332 29.700 -0.080 0.000 0.750 140 E HN 0.261 nan 8.360 nan 0.000 0.458 141 L N 0.611 121.725 121.223 -0.181 0.000 2.156 141 L HA 0.040 4.381 4.340 0.003 0.000 0.208 141 L C 2.128 178.826 176.870 -0.286 0.000 1.095 141 L CA 1.621 56.327 54.840 -0.224 0.000 0.770 141 L CB -0.415 41.502 42.059 -0.237 0.000 0.914 141 L HN 0.015 nan 8.230 nan 0.000 0.439 142 A N -0.375 122.210 122.820 -0.391 0.000 1.968 142 A HA -0.103 4.218 4.320 0.003 0.000 0.217 142 A C 2.230 179.588 177.584 -0.377 0.000 1.169 142 A CA 1.641 53.418 52.037 -0.433 0.000 0.638 142 A CB -0.777 17.983 19.000 -0.400 0.000 0.812 142 A HN 0.480 nan 8.150 nan 0.000 0.446 143 I N -0.252 120.171 120.570 -0.244 0.000 2.208 143 I HA -0.241 3.930 4.170 0.003 0.000 0.245 143 I C 2.288 178.285 176.117 -0.200 0.000 1.097 143 I CA 1.232 62.411 61.300 -0.202 0.000 1.363 143 I CB -0.248 37.677 38.000 -0.126 0.000 1.051 143 I HN 0.169 nan 8.210 nan 0.000 0.413 144 V N 0.981 120.786 119.914 -0.181 0.000 2.358 144 V HA -0.255 3.866 4.120 0.003 0.000 0.246 144 V C 2.248 178.255 176.094 -0.145 0.000 1.047 144 V CA 1.783 63.997 62.300 -0.144 0.000 1.035 144 V CB -0.415 31.334 31.823 -0.123 0.000 0.658 144 V HN 0.328 nan 8.190 nan 0.000 0.452 145 I N -0.383 120.081 120.570 -0.176 0.000 2.252 145 I HA -0.224 3.947 4.170 0.003 0.000 0.245 145 I C 2.527 178.528 176.117 -0.193 0.000 1.102 145 I CA 1.521 62.740 61.300 -0.135 0.000 1.385 145 I CB -0.398 37.559 38.000 -0.071 0.000 1.064 145 I HN 0.211 nan 8.210 nan 0.000 0.414 146 K N 0.836 120.991 120.400 -0.409 0.000 2.147 146 K HA -0.213 4.108 4.320 0.003 0.000 0.205 146 K C 2.159 178.637 176.600 -0.202 0.000 1.049 146 K CA 1.240 57.278 56.287 -0.414 0.000 0.936 146 K CB -0.063 32.092 32.500 -0.575 0.000 0.722 146 K HN 0.164 nan 8.250 nan 0.000 0.446 147 K N 0.874 121.171 120.400 -0.171 0.000 2.026 147 K HA -0.158 4.164 4.320 0.003 0.000 0.208 147 K C 1.560 178.123 176.600 -0.062 0.000 1.048 147 K CA 1.406 57.630 56.287 -0.106 0.000 0.929 147 K CB 0.161 32.602 32.500 -0.099 0.000 0.713 147 K HN 0.044 nan 8.250 nan 0.000 0.439 148 E N 0.284 120.454 120.200 -0.050 0.000 2.333 148 E HA -0.173 4.179 4.350 0.003 0.000 0.198 148 E C 1.853 178.466 176.600 0.022 0.000 1.007 148 E CA 0.962 57.358 56.400 -0.008 0.000 0.845 148 E CB -0.083 29.621 29.700 0.007 0.000 0.766 148 E HN 0.477 nan 8.360 nan 0.000 0.507 149 M N 0.371 119.983 119.600 0.021 0.000 2.193 149 M HA -0.100 4.381 4.480 0.003 0.000 0.265 149 M C 1.454 177.779 176.300 0.042 0.000 1.071 149 M CA 1.105 56.443 55.300 0.063 0.000 1.140 149 M CB 0.024 32.673 32.600 0.082 0.000 1.369 149 M HN -0.132 nan 8.290 nan 0.000 0.423 150 D N 0.766 121.172 120.400 0.009 0.000 2.117 150 D HA -0.150 4.491 4.640 0.003 0.000 0.197 150 D C 1.349 177.653 176.300 0.007 0.000 0.987 150 D CA 1.312 55.315 54.000 0.005 0.000 0.829 150 D CB -0.361 40.428 40.800 -0.019 0.000 0.961 150 D HN 0.285 nan 8.370 nan 0.000 0.460 151 D N -0.242 120.160 120.400 0.002 0.000 2.218 151 D HA -0.055 4.587 4.640 0.003 0.000 0.204 151 D C 1.643 177.954 176.300 0.017 0.000 0.976 151 D CA 1.157 55.160 54.000 0.006 0.000 0.853 151 D CB -0.125 40.674 40.800 -0.001 0.000 0.939 151 D HN 0.188 nan 8.370 nan 0.000 0.481 152 A N -0.127 122.710 122.820 0.028 0.000 2.251 152 A HA 0.490 4.812 4.320 0.003 0.000 0.209 152 A C 1.245 178.849 177.584 0.033 0.000 1.187 152 A CA 0.411 52.468 52.037 0.034 0.000 0.823 152 A CB -0.153 18.877 19.000 0.049 0.000 0.846 152 A HN 0.215 nan 8.150 nan 0.000 0.486 153 A N 0.000 122.839 122.820 0.032 0.000 2.254 153 A HA 0.000 4.322 4.320 0.003 0.000 0.244 153 A CA 0.000 52.056 52.037 0.031 0.000 0.836 153 A CB 0.000 19.020 19.000 0.034 0.000 0.831 153 A HN 0.000 nan 8.150 nan 0.000 0.486