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 3f36_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQIRQNYSTE VEAAVNRLVN LYLRASYTYL SLGFYFDRDD VALEGVCHFF DATA SEQUENCE RELAEEKREG AERLLKMQNQ RGGRALFQDL QKPSQDEWGT TLDAMKAAIV DATA SEQUENCE LEKSLNQALL DLHALGSAQA DPHLCDFLES HFLDEEVKLI KKMGDHLTNI DATA SEQUENCE QRLVXXQAGL GEYLFERLTL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.590 174.600 -0.016 0.000 1.055 2 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 2 S CB 0.000 63.188 63.200 -0.019 0.000 0.593 3 Q N 3.339 123.127 119.800 -0.019 0.000 2.291 3 Q HA -0.066 4.272 4.340 -0.002 0.000 0.206 3 Q C 1.569 177.552 176.000 -0.029 0.000 0.976 3 Q CA 2.049 57.840 55.803 -0.021 0.000 0.875 3 Q CB -0.684 28.042 28.738 -0.019 0.000 0.927 3 Q HN 0.898 nan 8.270 nan 0.000 0.450 4 I N -2.512 118.034 120.570 -0.040 0.000 3.783 4 I HA 0.223 4.392 4.170 -0.002 0.000 0.310 4 I C 0.992 177.070 176.117 -0.065 0.000 1.274 4 I CA -0.652 60.614 61.300 -0.056 0.000 1.294 4 I CB 0.117 38.072 38.000 -0.074 0.000 1.051 4 I HN -0.076 nan 8.210 nan 0.000 0.435 5 R N 2.920 123.391 120.500 -0.049 0.000 2.489 5 R HA 0.163 4.502 4.340 -0.002 0.000 0.287 5 R C -0.491 175.799 176.300 -0.017 0.000 1.053 5 R CA 0.357 56.435 56.100 -0.036 0.000 1.036 5 R CB 0.388 30.695 30.300 0.010 0.000 0.966 5 R HN 0.495 nan 8.270 nan 0.000 0.432 6 Q N 3.710 123.501 119.800 -0.016 0.000 2.280 6 Q HA 0.060 4.399 4.340 -0.002 0.000 0.259 6 Q C -0.991 175.024 176.000 0.026 0.000 0.964 6 Q CA -0.364 55.437 55.803 -0.003 0.000 0.844 6 Q CB 1.090 29.812 28.738 -0.027 0.000 1.334 6 Q HN 0.943 nan 8.270 nan 0.000 0.423 7 N N 2.957 121.683 118.700 0.043 0.000 2.747 7 N HA -0.257 4.481 4.740 -0.002 0.000 0.249 7 N C -1.785 173.797 175.510 0.121 0.000 1.107 7 N CA 0.474 53.557 53.050 0.055 0.000 0.707 7 N CB -0.351 38.161 38.487 0.041 0.000 1.054 7 N HN 0.566 nan 8.380 nan 0.000 0.555 8 Y N 1.653 121.926 120.300 -0.045 0.000 2.447 8 Y HA 0.366 4.915 4.550 -0.002 0.000 0.325 8 Y C 0.149 176.022 175.900 -0.045 0.000 0.976 8 Y CA -0.521 57.548 58.100 -0.051 0.000 1.280 8 Y CB 0.595 39.014 38.460 -0.069 0.000 1.104 8 Y HN 0.184 nan 8.280 nan 0.000 0.486 9 S N 1.524 117.061 115.700 -0.271 0.000 2.593 9 S HA 0.084 4.552 4.470 -0.002 0.000 0.269 9 S C 1.302 175.710 174.600 -0.321 0.000 1.334 9 S CA 0.050 58.113 58.200 -0.228 0.000 1.015 9 S CB 1.180 64.279 63.200 -0.169 0.000 0.912 9 S HN 0.787 nan 8.310 nan 0.000 0.541 10 T N -0.634 113.809 114.554 -0.185 0.000 2.833 10 T HA -0.108 4.241 4.350 -0.002 0.000 0.269 10 T C 1.201 175.796 174.700 -0.176 0.000 1.054 10 T CA 1.378 63.381 62.100 -0.162 0.000 1.135 10 T CB -0.637 68.176 68.868 -0.091 0.000 0.869 10 T HN 0.683 nan 8.240 nan 0.000 0.466 11 E N 1.010 121.113 120.200 -0.162 0.000 2.047 11 E HA -0.004 4.344 4.350 -0.002 0.000 0.191 11 E C 2.390 178.886 176.600 -0.173 0.000 0.987 11 E CA 0.884 57.203 56.400 -0.134 0.000 0.799 11 E CB -0.638 29.002 29.700 -0.100 0.000 0.752 11 E HN 0.347 nan 8.360 nan 0.000 0.449 12 V N 1.118 120.875 119.914 -0.263 0.000 2.358 12 V HA -0.266 3.853 4.120 -0.002 0.000 0.246 12 V C 2.378 178.269 176.094 -0.337 0.000 1.047 12 V CA 2.056 64.174 62.300 -0.303 0.000 1.035 12 V CB -0.451 31.136 31.823 -0.393 0.000 0.658 12 V HN 0.333 nan 8.190 nan 0.000 0.452 13 E N 0.425 120.324 120.200 -0.502 0.000 2.058 13 E HA -0.272 4.077 4.350 -0.002 0.000 0.194 13 E C 2.191 178.714 176.600 -0.128 0.000 0.997 13 E CA 1.673 57.906 56.400 -0.278 0.000 0.801 13 E CB -0.226 29.346 29.700 -0.213 0.000 0.746 13 E HN 0.561 nan 8.360 nan 0.000 0.450 14 A N 1.103 123.846 122.820 -0.129 0.000 1.898 14 A HA -0.026 4.293 4.320 -0.002 0.000 0.216 14 A C 2.402 179.946 177.584 -0.067 0.000 1.181 14 A CA 1.693 53.679 52.037 -0.083 0.000 0.620 14 A CB -0.719 18.238 19.000 -0.072 0.000 0.819 14 A HN 0.427 nan 8.150 nan 0.000 0.442 15 A N -0.588 122.188 122.820 -0.073 0.000 1.972 15 A HA 0.024 4.342 4.320 -0.002 0.000 0.219 15 A C 2.198 179.761 177.584 -0.035 0.000 1.169 15 A CA 1.705 53.715 52.037 -0.045 0.000 0.635 15 A CB -0.791 18.181 19.000 -0.047 0.000 0.810 15 A HN 0.356 nan 8.150 nan 0.000 0.446 16 V N 0.880 120.764 119.914 -0.049 0.000 2.358 16 V HA -0.237 3.882 4.120 -0.002 0.000 0.246 16 V C 2.284 178.354 176.094 -0.041 0.000 1.047 16 V CA 2.058 64.336 62.300 -0.036 0.000 1.035 16 V CB -0.884 30.933 31.823 -0.010 0.000 0.658 16 V HN 0.550 nan 8.190 nan 0.000 0.452 17 N N 0.236 118.900 118.700 -0.060 0.000 2.166 17 N HA -0.138 4.601 4.740 -0.002 0.000 0.186 17 N C 1.973 177.462 175.510 -0.034 0.000 1.019 17 N CA 1.291 54.288 53.050 -0.088 0.000 0.856 17 N CB -0.325 38.091 38.487 -0.118 0.000 0.993 17 N HN 0.468 nan 8.380 nan 0.000 0.426 18 R N 0.160 120.652 120.500 -0.012 0.000 2.092 18 R HA -0.052 4.286 4.340 -0.002 0.000 0.231 18 R C 1.995 178.333 176.300 0.063 0.000 1.119 18 R CA 0.634 56.747 56.100 0.023 0.000 0.970 18 R CB -0.390 29.920 30.300 0.016 0.000 0.864 18 R HN 0.126 nan 8.270 nan 0.000 0.440 19 L N 0.684 121.943 121.223 0.060 0.000 2.093 19 L HA -0.110 4.228 4.340 -0.002 0.000 0.208 19 L C 2.071 179.056 176.870 0.192 0.000 1.085 19 L CA 1.353 56.269 54.840 0.126 0.000 0.755 19 L CB -0.217 41.879 42.059 0.062 0.000 0.904 19 L HN -0.110 nan 8.230 nan 0.000 0.435 20 V N 0.277 120.253 119.914 0.105 0.000 2.287 20 V HA -0.354 3.764 4.120 -0.002 0.000 0.248 20 V C 2.525 178.750 176.094 0.218 0.000 1.053 20 V CA 2.161 64.550 62.300 0.149 0.000 1.027 20 V CB -0.933 30.937 31.823 0.078 0.000 0.646 20 V HN 0.647 nan 8.190 nan 0.000 0.447 21 N N 0.140 118.939 118.700 0.166 0.000 2.120 21 N HA -0.151 4.588 4.740 -0.002 0.000 0.188 21 N C 1.884 177.496 175.510 0.169 0.000 1.024 21 N CA 1.595 54.745 53.050 0.167 0.000 0.852 21 N CB -0.091 38.469 38.487 0.121 0.000 1.003 21 N HN 0.447 nan 8.380 nan 0.000 0.424 22 L N -0.364 120.960 121.223 0.169 0.000 2.046 22 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 22 L C 2.173 179.117 176.870 0.124 0.000 1.077 22 L CA 1.161 56.078 54.840 0.129 0.000 0.747 22 L CB -0.642 41.487 42.059 0.116 0.000 0.896 22 L HN 0.210 nan 8.230 nan 0.000 0.432 23 Y N -0.129 120.241 120.300 0.117 0.000 2.200 23 Y HA -0.189 4.360 4.550 -0.002 0.000 0.290 23 Y C 2.461 178.450 175.900 0.148 0.000 1.137 23 Y CA 1.030 59.219 58.100 0.148 0.000 1.163 23 Y CB -0.053 38.516 38.460 0.181 0.000 0.988 23 Y HN 0.049 nan 8.280 nan 0.000 0.518 24 L N -0.710 120.683 121.223 0.284 0.000 2.093 24 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 24 L C 2.668 179.643 176.870 0.176 0.000 1.085 24 L CA 1.000 55.962 54.840 0.204 0.000 0.755 24 L CB -0.450 41.713 42.059 0.174 0.000 0.904 24 L HN 0.118 nan 8.230 nan 0.000 0.435 25 R N 0.554 121.151 120.500 0.162 0.000 2.081 25 R HA -0.145 4.194 4.340 -0.002 0.000 0.235 25 R C 2.210 178.569 176.300 0.099 0.000 1.131 25 R CA 1.662 57.859 56.100 0.161 0.000 0.960 25 R CB -0.371 29.997 30.300 0.114 0.000 0.856 25 R HN 0.359 nan 8.270 nan 0.000 0.436 26 A N -0.312 122.523 122.820 0.024 0.000 1.898 26 A HA -0.141 4.178 4.320 -0.002 0.000 0.216 26 A C 2.293 179.875 177.584 -0.004 0.000 1.181 26 A CA 1.882 53.858 52.037 -0.101 0.000 0.620 26 A CB -0.705 18.218 19.000 -0.128 0.000 0.819 26 A HN 0.424 nan 8.150 nan 0.000 0.442 27 S N -1.911 113.891 115.700 0.169 0.000 2.370 27 S HA -0.196 4.273 4.470 -0.002 0.000 0.226 27 S C 1.949 176.716 174.600 0.277 0.000 1.033 27 S CA 1.641 59.995 58.200 0.257 0.000 1.011 27 S CB -0.525 62.810 63.200 0.225 0.000 0.852 27 S HN 0.602 nan 8.310 nan 0.000 0.457 28 Y N 2.428 122.775 120.300 0.078 0.000 2.181 28 Y HA -0.050 4.499 4.550 -0.002 0.000 0.288 28 Y C 2.677 178.606 175.900 0.048 0.000 1.146 28 Y CA 1.760 59.906 58.100 0.077 0.000 1.164 28 Y CB -1.233 37.266 38.460 0.065 0.000 0.982 28 Y HN 0.275 nan 8.280 nan 0.000 0.515 29 T N -0.149 114.413 114.554 0.013 0.000 2.746 29 T HA -0.218 4.131 4.350 -0.002 0.000 0.267 29 T C 1.627 176.147 174.700 -0.299 0.000 1.039 29 T CA 1.865 63.842 62.100 -0.206 0.000 1.142 29 T CB -0.583 68.073 68.868 -0.354 0.000 0.866 29 T HN 0.293 nan 8.240 nan 0.000 0.444 30 Y N 0.766 121.015 120.300 -0.084 0.000 2.293 30 Y HA 0.069 4.618 4.550 -0.002 0.000 0.291 30 Y C 2.104 178.018 175.900 0.024 0.000 1.137 30 Y CA -0.222 57.826 58.100 -0.087 0.000 1.202 30 Y CB -0.840 37.635 38.460 0.024 0.000 0.990 30 Y HN 0.111 nan 8.280 nan 0.000 0.537 31 L N -0.871 120.521 121.223 0.281 0.000 2.046 31 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 31 L C 2.612 179.703 176.870 0.369 0.000 1.077 31 L CA 2.128 57.182 54.840 0.356 0.000 0.747 31 L CB -1.037 41.272 42.059 0.415 0.000 0.896 31 L HN 0.176 nan 8.230 nan 0.000 0.432 32 S N -1.094 114.739 115.700 0.221 0.000 2.368 32 S HA -0.147 4.322 4.470 -0.002 0.000 0.224 32 S C 2.068 176.790 174.600 0.202 0.000 1.029 32 S CA 1.437 59.793 58.200 0.261 0.000 0.988 32 S CB -0.404 62.952 63.200 0.261 0.000 0.838 32 S HN 0.465 nan 8.310 nan 0.000 0.462 33 L N 0.916 121.993 121.223 -0.243 0.000 2.042 33 L HA -0.039 4.300 4.340 -0.002 0.000 0.210 33 L C 2.807 179.790 176.870 0.189 0.000 1.076 33 L CA 1.363 55.909 54.840 -0.492 0.000 0.749 33 L CB -1.008 40.377 42.059 -1.124 0.000 0.893 33 L HN 0.500 nan 8.230 nan 0.000 0.432 34 G N -0.627 108.309 108.800 0.227 0.000 2.446 34 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.217 34 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.217 34 G C 1.338 176.300 174.900 0.102 0.000 1.168 34 G CA 0.625 45.856 45.100 0.219 0.000 0.771 34 G HN 0.229 nan 8.290 nan 0.000 0.551 35 F N -0.682 119.418 119.950 0.249 0.000 2.325 35 F HA 0.101 4.626 4.527 -0.002 0.000 0.299 35 F C 2.235 178.151 175.800 0.193 0.000 1.090 35 F CA 0.503 58.623 58.000 0.201 0.000 1.392 35 F CB -0.368 38.732 39.000 0.168 0.000 1.053 35 F HN 0.236 nan 8.300 nan 0.000 0.521 36 Y N -0.414 120.034 120.300 0.245 0.000 2.181 36 Y HA -0.249 4.300 4.550 -0.002 0.000 0.288 36 Y C 1.785 177.647 175.900 -0.064 0.000 1.146 36 Y CA 1.511 59.661 58.100 0.083 0.000 1.164 36 Y CB -0.828 37.696 38.460 0.106 0.000 0.982 36 Y HN 0.001 nan 8.280 nan 0.000 0.515 37 F N 0.123 120.135 119.950 0.102 0.000 2.604 37 F HA -0.011 4.515 4.527 -0.002 0.000 0.298 37 F C 1.835 177.593 175.800 -0.070 0.000 1.131 37 F CA 1.385 59.375 58.000 -0.017 0.000 1.457 37 F CB -0.319 38.773 39.000 0.154 0.000 1.095 37 F HN 0.152 nan 8.300 nan 0.000 0.574 38 D N -0.221 120.223 120.400 0.074 0.000 2.349 38 D HA -0.003 4.636 4.640 -0.002 0.000 0.215 38 D C 0.720 177.038 176.300 0.030 0.000 1.016 38 D CA 0.085 54.109 54.000 0.040 0.000 0.870 38 D CB 0.157 40.982 40.800 0.043 0.000 0.917 38 D HN 0.009 nan 8.370 nan 0.000 0.524 39 R N 1.037 121.510 120.500 -0.043 0.000 2.640 39 R HA 0.005 4.344 4.340 -0.002 0.000 0.270 39 R C 1.408 177.674 176.300 -0.056 0.000 1.024 39 R CA 0.631 56.692 56.100 -0.064 0.000 1.085 39 R CB 0.477 30.669 30.300 -0.181 0.000 0.963 39 R HN 0.342 nan 8.270 nan 0.000 0.426 40 D N 2.184 122.572 120.400 -0.020 0.000 2.263 40 D HA -0.185 4.454 4.640 -0.002 0.000 0.208 40 D C 0.305 176.591 176.300 -0.024 0.000 0.971 40 D CA 1.151 55.145 54.000 -0.010 0.000 0.867 40 D CB 0.046 40.848 40.800 0.004 0.000 0.929 40 D HN 0.607 nan 8.370 nan 0.000 0.492 41 D N 0.227 120.597 120.400 -0.049 0.000 2.342 41 D HA 0.024 4.663 4.640 -0.002 0.000 0.221 41 D C 1.487 177.738 176.300 -0.082 0.000 1.101 41 D CA -0.223 53.747 54.000 -0.049 0.000 0.837 41 D CB 0.677 41.453 40.800 -0.039 0.000 0.938 41 D HN 0.258 nan 8.370 nan 0.000 0.508 42 V N -0.004 119.836 119.914 -0.123 0.000 3.278 42 V HA 0.418 4.537 4.120 -0.002 0.000 0.215 42 V C 0.923 177.011 176.094 -0.009 0.000 1.287 42 V CA 0.299 62.508 62.300 -0.151 0.000 1.302 42 V CB -0.490 31.033 31.823 -0.500 0.000 1.228 42 V HN 0.311 nan 8.190 nan 0.000 0.523 43 A N 0.917 123.733 122.820 -0.007 0.000 2.578 43 A HA -0.191 4.128 4.320 -0.002 0.000 0.298 43 A C -0.181 177.454 177.584 0.085 0.000 1.472 43 A CA 0.807 52.867 52.037 0.038 0.000 0.734 43 A CB -2.047 16.973 19.000 0.033 0.000 1.091 43 A HN 0.476 nan 8.150 nan 0.000 0.426 44 L N 0.106 121.407 121.223 0.130 0.000 2.408 44 L HA 0.309 4.648 4.340 -0.002 0.000 0.257 44 L C 1.364 178.230 176.870 -0.007 0.000 1.053 44 L CA -0.028 54.874 54.840 0.103 0.000 0.922 44 L CB 1.166 43.346 42.059 0.202 0.000 1.261 44 L HN 0.677 nan 8.230 nan 0.000 0.458 45 E N 2.128 122.271 120.200 -0.095 0.000 2.110 45 E HA -0.161 4.188 4.350 -0.002 0.000 0.193 45 E C 1.870 178.234 176.600 -0.394 0.000 0.988 45 E CA 1.413 57.649 56.400 -0.272 0.000 0.804 45 E CB 0.286 29.854 29.700 -0.220 0.000 0.745 45 E HN 0.845 nan 8.360 nan 0.000 0.458 46 G N 0.419 109.082 108.800 -0.229 0.000 2.422 46 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.218 46 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.218 46 G C 1.607 176.383 174.900 -0.206 0.000 1.146 46 G CA 0.939 45.922 45.100 -0.194 0.000 0.769 46 G HN 0.222 nan 8.290 nan 0.000 0.547 47 V N 0.301 120.068 119.914 -0.245 0.000 2.379 47 V HA -0.172 3.946 4.120 -0.002 0.000 0.245 47 V C 2.942 178.955 176.094 -0.135 0.000 1.044 47 V CA 1.455 63.548 62.300 -0.344 0.000 1.036 47 V CB -0.718 30.706 31.823 -0.665 0.000 0.664 47 V HN 0.590 nan 8.190 nan 0.000 0.453 48 C N 0.412 119.688 119.300 -0.040 0.000 2.398 48 C HA -0.241 4.218 4.460 -0.002 0.000 0.276 48 C C 2.823 177.828 174.990 0.025 0.000 1.222 48 C CA 1.618 60.663 59.018 0.046 0.000 1.746 48 C CB -1.273 26.408 27.740 -0.098 0.000 2.039 48 C HN 0.681 nan 8.230 nan 0.000 0.470 49 H N -1.005 118.054 119.070 -0.018 0.000 2.389 49 H HA -0.054 4.501 4.556 -0.002 0.000 0.299 49 H C 1.993 177.285 175.328 -0.060 0.000 1.081 49 H CA 1.843 57.863 56.048 -0.046 0.000 1.345 49 H CB -1.102 28.628 29.762 -0.054 0.000 1.393 49 H HN 0.681 nan 8.280 nan 0.000 0.520 50 F N 0.824 120.681 119.950 -0.155 0.000 2.095 50 F HA -0.228 4.297 4.527 -0.002 0.000 0.298 50 F C 1.876 177.465 175.800 -0.352 0.000 1.104 50 F CA 1.285 59.085 58.000 -0.333 0.000 1.232 50 F CB -0.486 38.172 39.000 -0.570 0.000 0.987 50 F HN -0.061 nan 8.300 nan 0.000 0.475 51 F N 0.462 120.371 119.950 -0.068 0.000 2.293 51 F HA 0.060 4.586 4.527 -0.002 0.000 0.297 51 F C 2.451 178.154 175.800 -0.161 0.000 1.089 51 F CA 0.930 58.816 58.000 -0.190 0.000 1.377 51 F CB -0.849 38.188 39.000 0.062 0.000 1.051 51 F HN -0.168 nan 8.300 nan 0.000 0.511 52 R N 0.178 120.730 120.500 0.087 0.000 2.096 52 R HA -0.132 4.207 4.340 -0.002 0.000 0.235 52 R C 1.997 178.282 176.300 -0.025 0.000 1.127 52 R CA 1.231 57.358 56.100 0.047 0.000 0.968 52 R CB -0.366 29.953 30.300 0.032 0.000 0.861 52 R HN 0.200 nan 8.270 nan 0.000 0.440 53 E N 0.896 121.030 120.200 -0.109 0.000 2.106 53 E HA -0.134 4.215 4.350 -0.002 0.000 0.192 53 E C 2.099 178.568 176.600 -0.219 0.000 0.984 53 E CA 0.916 57.224 56.400 -0.154 0.000 0.806 53 E CB -0.102 29.487 29.700 -0.186 0.000 0.750 53 E HN 0.354 nan 8.360 nan 0.000 0.458 54 L N 0.249 121.239 121.223 -0.389 0.000 2.141 54 L HA -0.101 4.238 4.340 -0.002 0.000 0.209 54 L C 2.465 179.215 176.870 -0.200 0.000 1.094 54 L CA 0.883 55.416 54.840 -0.513 0.000 0.763 54 L CB -0.446 40.897 42.059 -1.193 0.000 0.908 54 L HN 0.047 nan 8.230 nan 0.000 0.437 55 A N 0.007 122.819 122.820 -0.014 0.000 1.902 55 A HA -0.266 4.053 4.320 -0.002 0.000 0.217 55 A C 2.268 179.927 177.584 0.125 0.000 1.181 55 A CA 1.885 54.034 52.037 0.187 0.000 0.623 55 A CB -0.489 18.646 19.000 0.225 0.000 0.818 55 A HN 0.487 nan 8.150 nan 0.000 0.443 56 E N -0.353 119.880 120.200 0.056 0.000 2.051 56 E HA -0.242 4.107 4.350 -0.002 0.000 0.192 56 E C 1.812 178.439 176.600 0.045 0.000 0.991 56 E CA 1.380 57.807 56.400 0.045 0.000 0.799 56 E CB -0.133 29.572 29.700 0.008 0.000 0.748 56 E HN 0.519 nan 8.360 nan 0.000 0.449 57 E N 0.732 120.937 120.200 0.009 0.000 2.085 57 E HA -0.188 4.161 4.350 -0.002 0.000 0.194 57 E C 2.021 178.697 176.600 0.127 0.000 0.994 57 E CA 0.994 57.407 56.400 0.022 0.000 0.801 57 E CB -0.129 29.549 29.700 -0.038 0.000 0.743 57 E HN 0.203 nan 8.360 nan 0.000 0.453 58 K N 0.524 121.036 120.400 0.186 0.000 2.097 58 K HA -0.083 4.236 4.320 -0.002 0.000 0.205 58 K C 2.149 178.954 176.600 0.342 0.000 1.050 58 K CA 0.619 57.111 56.287 0.342 0.000 0.938 58 K CB -0.339 32.343 32.500 0.303 0.000 0.718 58 K HN 0.094 nan 8.250 nan 0.000 0.442 59 R N 1.697 122.331 120.500 0.222 0.000 2.081 59 R HA -0.132 4.207 4.340 -0.002 0.000 0.235 59 R C 1.820 178.212 176.300 0.153 0.000 1.131 59 R CA 1.580 57.788 56.100 0.181 0.000 0.960 59 R CB 0.011 30.387 30.300 0.127 0.000 0.856 59 R HN 0.242 nan 8.270 nan 0.000 0.436 60 E N -0.836 119.433 120.200 0.115 0.000 2.110 60 E HA -0.139 4.210 4.350 -0.002 0.000 0.193 60 E C 1.882 178.524 176.600 0.071 0.000 0.988 60 E CA 1.105 57.544 56.400 0.066 0.000 0.804 60 E CB -0.207 29.504 29.700 0.019 0.000 0.745 60 E HN 0.600 nan 8.360 nan 0.000 0.458 61 G N 1.249 110.122 108.800 0.122 0.000 2.446 61 G HA2 -0.294 3.664 3.960 -0.002 0.000 0.217 61 G HA3 -0.294 3.664 3.960 -0.002 0.000 0.217 61 G C 1.700 176.668 174.900 0.114 0.000 1.168 61 G CA 0.949 46.114 45.100 0.108 0.000 0.771 61 G HN 0.362 nan 8.290 nan 0.000 0.551 62 A N 0.868 123.781 122.820 0.156 0.000 1.908 62 A HA -0.060 4.259 4.320 -0.002 0.000 0.218 62 A C 2.176 179.849 177.584 0.149 0.000 1.181 62 A CA 2.058 54.188 52.037 0.155 0.000 0.627 62 A CB -0.445 18.699 19.000 0.240 0.000 0.818 62 A HN 0.470 nan 8.150 nan 0.000 0.445 63 E N -0.977 119.306 120.200 0.139 0.000 2.110 63 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 63 E C 2.288 178.960 176.600 0.119 0.000 0.988 63 E CA 1.075 57.546 56.400 0.119 0.000 0.804 63 E CB -0.147 29.604 29.700 0.086 0.000 0.745 63 E HN 0.599 nan 8.360 nan 0.000 0.458 64 R N 0.753 121.338 120.500 0.141 0.000 2.081 64 R HA -0.122 4.216 4.340 -0.002 0.000 0.235 64 R C 2.261 178.757 176.300 0.327 0.000 1.131 64 R CA 0.934 57.157 56.100 0.205 0.000 0.960 64 R CB -0.151 30.246 30.300 0.162 0.000 0.856 64 R HN 0.159 nan 8.270 nan 0.000 0.436 65 L N 0.534 121.940 121.223 0.304 0.000 2.046 65 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 65 L C 2.352 179.244 176.870 0.036 0.000 1.077 65 L CA 1.188 56.120 54.840 0.154 0.000 0.747 65 L CB -0.286 41.785 42.059 0.019 0.000 0.896 65 L HN 0.269 nan 8.230 nan 0.000 0.432 66 L N -0.458 120.805 121.223 0.067 0.000 2.109 66 L HA -0.201 4.138 4.340 -0.002 0.000 0.207 66 L C 2.664 179.543 176.870 0.015 0.000 1.086 66 L CA 1.093 55.957 54.840 0.039 0.000 0.760 66 L CB -0.425 41.705 42.059 0.118 0.000 0.910 66 L HN 0.232 nan 8.230 nan 0.000 0.437 67 K N 0.116 120.539 120.400 0.038 0.000 2.057 67 K HA -0.243 4.076 4.320 -0.002 0.000 0.207 67 K C 2.279 178.852 176.600 -0.045 0.000 1.049 67 K CA 1.451 57.747 56.287 0.015 0.000 0.931 67 K CB -0.073 32.456 32.500 0.047 0.000 0.714 67 K HN 0.140 nan 8.250 nan 0.000 0.440 68 M N 1.085 120.631 119.600 -0.091 0.000 2.132 68 M HA -0.186 4.293 4.480 -0.002 0.000 0.263 68 M C 2.122 178.255 176.300 -0.279 0.000 1.065 68 M CA 1.772 56.911 55.300 -0.268 0.000 1.122 68 M CB -0.418 31.740 32.600 -0.737 0.000 1.365 68 M HN 0.212 nan 8.290 nan 0.000 0.411 69 Q N 0.918 120.602 119.800 -0.194 0.000 2.077 69 Q HA -0.196 4.143 4.340 -0.002 0.000 0.206 69 Q C 1.522 177.412 176.000 -0.183 0.000 0.989 69 Q CA 2.748 58.459 55.803 -0.154 0.000 0.853 69 Q CB -0.450 28.245 28.738 -0.071 0.000 0.907 69 Q HN 0.710 nan 8.270 nan 0.000 0.418 70 N N -1.111 117.513 118.700 -0.127 0.000 2.188 70 N HA -0.158 4.581 4.740 -0.002 0.000 0.184 70 N C 1.790 177.210 175.510 -0.150 0.000 1.018 70 N CA 0.935 53.920 53.050 -0.108 0.000 0.858 70 N CB -0.032 38.422 38.487 -0.056 0.000 0.989 70 N HN 0.360 nan 8.380 nan 0.000 0.426 71 Q N 0.175 119.871 119.800 -0.173 0.000 2.170 71 Q HA -0.030 4.309 4.340 -0.002 0.000 0.203 71 Q C 1.377 177.205 176.000 -0.288 0.000 0.976 71 Q CA 0.932 56.622 55.803 -0.188 0.000 0.858 71 Q CB 0.220 28.863 28.738 -0.160 0.000 0.907 71 Q HN 0.208 nan 8.270 nan 0.000 0.433 72 R N -1.064 119.175 120.500 -0.435 0.000 2.297 72 R HA 0.080 4.419 4.340 -0.002 0.000 0.197 72 R C 1.107 177.124 176.300 -0.473 0.000 0.943 72 R CA 0.810 56.523 56.100 -0.645 0.000 1.038 72 R CB 0.432 29.909 30.300 -1.372 0.000 0.957 72 R HN 0.427 nan 8.270 nan 0.000 0.484 73 G N 0.084 108.711 108.800 -0.288 0.000 2.141 73 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.242 73 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.242 73 G C 0.515 175.382 174.900 -0.054 0.000 0.982 73 G CA 0.110 45.126 45.100 -0.140 0.000 0.662 73 G HN 0.596 nan 8.290 nan 0.000 0.527 74 G N -0.903 107.865 108.800 -0.052 0.000 2.580 74 G HA2 0.584 4.543 3.960 -0.002 0.000 0.278 74 G HA3 0.584 4.543 3.960 -0.002 0.000 0.278 74 G C -0.155 174.756 174.900 0.018 0.000 1.212 74 G CA -0.628 44.541 45.100 0.116 0.000 0.939 74 G HN 0.299 nan 8.290 nan 0.000 0.513 75 R N -0.163 120.345 120.500 0.013 0.000 2.439 75 R HA 0.506 4.845 4.340 -0.002 0.000 0.310 75 R C 0.064 176.317 176.300 -0.078 0.000 0.955 75 R CA -0.751 55.332 56.100 -0.028 0.000 0.853 75 R CB 1.306 31.595 30.300 -0.019 0.000 1.171 75 R HN 0.650 nan 8.270 nan 0.000 0.449 76 A N 4.622 127.370 122.820 -0.119 0.000 2.520 76 A HA 0.381 4.700 4.320 -0.002 0.000 0.245 76 A C -0.173 177.206 177.584 -0.343 0.000 1.072 76 A CA 0.141 52.004 52.037 -0.291 0.000 0.761 76 A CB 0.200 19.004 19.000 -0.326 0.000 1.004 76 A HN 0.626 nan 8.150 nan 0.000 0.499 77 L N 2.464 123.415 121.223 -0.452 0.000 2.409 77 L HA 0.506 4.845 4.340 -0.002 0.000 0.272 77 L C -1.256 175.368 176.870 -0.410 0.000 0.980 77 L CA -0.317 54.342 54.840 -0.302 0.000 0.826 77 L CB 1.756 43.736 42.059 -0.131 0.000 1.268 77 L HN 0.678 nan 8.230 nan 0.000 0.407 78 F N 1.528 121.488 119.950 0.018 0.000 2.425 78 F HA 0.549 5.075 4.527 -0.002 0.000 0.331 78 F C 0.445 176.257 175.800 0.020 0.000 1.085 78 F CA -0.500 57.512 58.000 0.021 0.000 1.028 78 F CB 1.510 40.520 39.000 0.017 0.000 1.177 78 F HN 0.363 nan 8.300 nan 0.000 0.487 79 Q N 0.629 120.559 119.800 0.216 0.000 2.378 79 Q HA 0.299 4.638 4.340 -0.002 0.000 0.276 79 Q C -1.111 174.963 176.000 0.123 0.000 1.083 79 Q CA -1.015 54.868 55.803 0.132 0.000 0.856 79 Q CB 1.407 30.198 28.738 0.088 0.000 1.383 79 Q HN 0.500 nan 8.270 nan 0.000 0.458 80 D N 0.912 121.363 120.400 0.086 0.000 2.478 80 D HA 0.048 4.687 4.640 -0.002 0.000 0.234 80 D C -0.175 176.176 176.300 0.086 0.000 1.154 80 D CA 0.532 54.575 54.000 0.073 0.000 0.874 80 D CB 0.527 41.364 40.800 0.062 0.000 1.198 80 D HN 0.206 nan 8.370 nan 0.000 0.455 81 L N 2.792 124.064 121.223 0.081 0.000 2.255 81 L HA 0.112 4.451 4.340 -0.002 0.000 0.289 81 L C 0.531 177.504 176.870 0.172 0.000 1.046 81 L CA -0.799 54.111 54.840 0.116 0.000 0.816 81 L CB 0.813 42.910 42.059 0.063 0.000 1.197 81 L HN 0.101 nan 8.230 nan 0.000 0.427 82 Q N 3.773 123.666 119.800 0.155 0.000 2.330 82 Q HA 0.043 4.382 4.340 -0.002 0.000 0.279 82 Q C 0.029 176.138 176.000 0.181 0.000 1.024 82 Q CA 0.042 55.926 55.803 0.136 0.000 0.900 82 Q CB 0.933 29.721 28.738 0.083 0.000 1.221 82 Q HN 0.494 nan 8.270 nan 0.000 0.396 83 K N 2.422 122.900 120.400 0.129 0.000 2.440 83 K HA 0.168 4.487 4.320 -0.002 0.000 0.270 83 K C -2.290 174.258 176.600 -0.086 0.000 0.980 83 K CA -1.116 55.162 56.287 -0.016 0.000 0.953 83 K CB -0.334 32.146 32.500 -0.033 0.000 0.925 83 K HN 0.165 nan 8.250 nan 0.000 0.497 84 P HA -0.080 nan 4.420 nan 0.000 0.269 84 P C 0.261 177.534 177.300 -0.044 0.000 1.217 84 P CA -0.164 62.909 63.100 -0.045 0.000 0.783 84 P CB 0.770 32.506 31.700 0.059 0.000 0.898 85 S N -0.239 115.464 115.700 0.005 0.000 2.481 85 S HA -0.061 4.407 4.470 -0.002 0.000 0.231 85 S C 0.470 174.900 174.600 -0.283 0.000 0.996 85 S CA 0.627 58.773 58.200 -0.089 0.000 0.942 85 S CB -0.405 62.784 63.200 -0.018 0.000 0.768 85 S HN 0.514 nan 8.310 nan 0.000 0.520 86 Q N -0.314 119.136 119.800 -0.584 0.000 2.423 86 Q HA 0.429 4.768 4.340 -0.002 0.000 0.278 86 Q C -0.724 174.756 176.000 -0.868 0.000 1.097 86 Q CA -0.767 54.482 55.803 -0.922 0.000 0.809 86 Q CB 1.874 29.683 28.738 -1.548 0.000 1.391 86 Q HN 0.030 nan 8.270 nan 0.000 0.428 87 D N 0.491 120.505 120.400 -0.643 0.000 2.338 87 D HA 0.050 4.688 4.640 -0.002 0.000 0.208 87 D C -0.430 175.571 176.300 -0.498 0.000 0.997 87 D CA 0.956 54.703 54.000 -0.422 0.000 0.880 87 D CB 0.798 41.458 40.800 -0.233 0.000 0.980 87 D HN 0.411 nan 8.370 nan 0.000 0.509 88 E N -0.899 118.871 120.200 -0.716 0.000 2.266 88 E HA 0.259 4.608 4.350 -0.002 0.000 0.268 88 E C -0.479 175.465 176.600 -1.094 0.000 0.879 88 E CA -0.578 55.386 56.400 -0.726 0.000 0.762 88 E CB 1.886 31.413 29.700 -0.289 0.000 1.199 88 E HN 0.022 nan 8.360 nan 0.000 0.422 89 W N 1.636 122.127 121.300 -1.349 0.000 3.005 89 W HA 0.309 4.968 4.660 -0.002 0.000 0.374 89 W C 1.056 177.297 176.519 -0.463 0.000 1.076 89 W CA 0.319 57.173 57.345 -0.819 0.000 1.794 89 W CB 1.006 30.023 29.460 -0.739 0.000 1.113 89 W HN 0.969 nan 8.180 nan 0.000 0.584 90 G N 1.098 109.758 108.800 -0.234 0.000 2.527 90 G HA2 -0.318 3.640 3.960 -0.002 0.000 0.268 90 G HA3 -0.318 3.640 3.960 -0.002 0.000 0.268 90 G C 0.387 175.448 174.900 0.267 0.000 1.175 90 G CA 0.313 45.461 45.100 0.079 0.000 0.962 90 G HN 0.247 nan 8.290 nan 0.000 0.560 91 T N -2.897 111.812 114.554 0.258 0.000 2.824 91 T HA 0.580 4.928 4.350 -0.002 0.000 0.277 91 T C 1.618 176.603 174.700 0.475 0.000 0.975 91 T CA 0.996 63.293 62.100 0.329 0.000 0.966 91 T CB 1.053 70.040 68.868 0.198 0.000 1.054 91 T HN 0.994 nan 8.240 nan 0.000 0.533 92 T N 0.796 115.609 114.554 0.433 0.000 2.720 92 T HA -0.106 4.243 4.350 -0.002 0.000 0.268 92 T C 1.821 176.619 174.700 0.163 0.000 1.037 92 T CA 1.359 63.626 62.100 0.278 0.000 1.144 92 T CB -0.487 68.418 68.868 0.063 0.000 0.864 92 T HN 0.466 nan 8.240 nan 0.000 0.444 93 L N 1.799 123.078 121.223 0.093 0.000 2.012 93 L HA -0.110 4.229 4.340 -0.002 0.000 0.210 93 L C 1.901 178.839 176.870 0.112 0.000 1.073 93 L CA 1.908 56.774 54.840 0.042 0.000 0.748 93 L CB -0.855 41.214 42.059 0.016 0.000 0.891 93 L HN 0.096 nan 8.230 nan 0.000 0.431 94 D N -0.065 120.430 120.400 0.158 0.000 2.104 94 D HA -0.199 4.440 4.640 -0.002 0.000 0.194 94 D C 2.163 178.596 176.300 0.222 0.000 0.994 94 D CA 1.694 55.794 54.000 0.167 0.000 0.830 94 D CB -0.252 40.647 40.800 0.164 0.000 0.959 94 D HN 0.521 nan 8.370 nan 0.000 0.452 95 A N 0.603 123.612 122.820 0.315 0.000 1.902 95 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 95 A C 2.162 179.932 177.584 0.309 0.000 1.181 95 A CA 1.705 53.934 52.037 0.319 0.000 0.623 95 A CB -0.490 18.836 19.000 0.543 0.000 0.818 95 A HN 0.150 nan 8.150 nan 0.000 0.443 96 M N -0.169 119.622 119.600 0.318 0.000 2.175 96 M HA -0.048 4.430 4.480 -0.002 0.000 0.264 96 M C 1.799 178.222 176.300 0.206 0.000 1.063 96 M CA 1.665 57.140 55.300 0.291 0.000 1.119 96 M CB -0.386 32.288 32.600 0.124 0.000 1.377 96 M HN 0.373 nan 8.290 nan 0.000 0.415 97 K N -0.588 119.902 120.400 0.150 0.000 2.026 97 K HA -0.086 4.233 4.320 -0.002 0.000 0.208 97 K C 1.967 178.641 176.600 0.124 0.000 1.048 97 K CA 1.496 57.852 56.287 0.115 0.000 0.929 97 K CB -0.425 32.129 32.500 0.091 0.000 0.713 97 K HN 0.429 nan 8.250 nan 0.000 0.439 98 A N 1.319 124.224 122.820 0.143 0.000 1.930 98 A HA -0.091 4.228 4.320 -0.002 0.000 0.217 98 A C 2.331 179.969 177.584 0.090 0.000 1.175 98 A CA 1.747 53.857 52.037 0.122 0.000 0.627 98 A CB -0.624 18.486 19.000 0.183 0.000 0.815 98 A HN 0.339 nan 8.150 nan 0.000 0.443 99 A N -0.022 122.894 122.820 0.160 0.000 1.902 99 A HA -0.069 4.250 4.320 -0.002 0.000 0.217 99 A C 2.102 179.820 177.584 0.225 0.000 1.181 99 A CA 1.504 53.704 52.037 0.272 0.000 0.623 99 A CB -0.569 18.793 19.000 0.602 0.000 0.818 99 A HN 0.487 nan 8.150 nan 0.000 0.443 100 I N -0.522 120.160 120.570 0.185 0.000 2.315 100 I HA -0.196 3.973 4.170 -0.002 0.000 0.248 100 I C 2.326 178.498 176.117 0.091 0.000 1.117 100 I CA 0.873 62.252 61.300 0.132 0.000 1.404 100 I CB -0.247 37.816 38.000 0.104 0.000 1.071 100 I HN 0.147 nan 8.210 nan 0.000 0.419 101 V N 0.786 120.748 119.914 0.079 0.000 2.287 101 V HA -0.298 3.821 4.120 -0.002 0.000 0.248 101 V C 2.415 178.531 176.094 0.037 0.000 1.053 101 V CA 1.846 64.178 62.300 0.053 0.000 1.027 101 V CB -0.568 31.285 31.823 0.050 0.000 0.646 101 V HN 0.370 nan 8.190 nan 0.000 0.447 102 L N 0.188 121.427 121.223 0.027 0.000 2.017 102 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 102 L C 2.486 179.360 176.870 0.008 0.000 1.073 102 L CA 1.983 56.813 54.840 -0.016 0.000 0.745 102 L CB -0.894 41.102 42.059 -0.105 0.000 0.894 102 L HN 0.287 nan 8.230 nan 0.000 0.432 103 E N 0.038 120.277 120.200 0.065 0.000 2.106 103 E HA -0.212 4.137 4.350 -0.002 0.000 0.192 103 E C 2.193 178.822 176.600 0.047 0.000 0.984 103 E CA 1.114 57.554 56.400 0.068 0.000 0.806 103 E CB -0.186 29.580 29.700 0.110 0.000 0.750 103 E HN 0.573 nan 8.360 nan 0.000 0.458 104 K N 0.502 120.931 120.400 0.048 0.000 2.097 104 K HA -0.038 4.281 4.320 -0.002 0.000 0.206 104 K C 2.348 178.968 176.600 0.032 0.000 1.049 104 K CA 1.177 57.488 56.287 0.041 0.000 0.933 104 K CB -0.030 32.493 32.500 0.039 0.000 0.717 104 K HN -0.072 nan 8.250 nan 0.000 0.442 105 S N 1.375 117.088 115.700 0.022 0.000 2.368 105 S HA -0.061 4.408 4.470 -0.002 0.000 0.224 105 S C 1.894 176.503 174.600 0.015 0.000 1.029 105 S CA 0.937 59.147 58.200 0.016 0.000 0.988 105 S CB -0.165 63.038 63.200 0.005 0.000 0.838 105 S HN 0.191 nan 8.310 nan 0.000 0.462 106 L N 1.739 122.957 121.223 -0.008 0.000 2.046 106 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 106 L C 2.496 179.407 176.870 0.068 0.000 1.077 106 L CA 1.148 55.976 54.840 -0.020 0.000 0.747 106 L CB -0.629 41.337 42.059 -0.155 0.000 0.896 106 L HN 0.446 nan 8.230 nan 0.000 0.432 107 N N -0.297 118.444 118.700 0.068 0.000 2.120 107 N HA -0.269 4.470 4.740 -0.002 0.000 0.188 107 N C 1.975 177.529 175.510 0.074 0.000 1.024 107 N CA 1.131 54.233 53.050 0.087 0.000 0.852 107 N CB 0.156 38.684 38.487 0.068 0.000 1.003 107 N HN 0.219 nan 8.380 nan 0.000 0.424 108 Q N 0.974 120.807 119.800 0.055 0.000 2.084 108 Q HA -0.017 4.321 4.340 -0.002 0.000 0.202 108 Q C 1.815 177.849 176.000 0.057 0.000 0.978 108 Q CA 1.842 57.673 55.803 0.048 0.000 0.844 108 Q CB -0.469 28.291 28.738 0.037 0.000 0.898 108 Q HN 0.433 nan 8.270 nan 0.000 0.426 109 A N -0.067 122.792 122.820 0.065 0.000 1.933 109 A HA -0.132 4.187 4.320 -0.002 0.000 0.218 109 A C 2.091 179.727 177.584 0.087 0.000 1.175 109 A CA 1.387 53.468 52.037 0.074 0.000 0.628 109 A CB -0.718 18.332 19.000 0.085 0.000 0.814 109 A HN 0.449 nan 8.150 nan 0.000 0.444 110 L N -0.739 120.550 121.223 0.111 0.000 2.056 110 L HA -0.165 4.174 4.340 -0.002 0.000 0.207 110 L C 2.535 179.472 176.870 0.112 0.000 1.078 110 L CA 1.037 55.944 54.840 0.111 0.000 0.749 110 L CB -0.519 41.629 42.059 0.148 0.000 0.901 110 L HN 0.368 nan 8.230 nan 0.000 0.433 111 L N -0.624 120.653 121.223 0.090 0.000 2.093 111 L HA -0.210 4.128 4.340 -0.002 0.000 0.208 111 L C 2.224 179.153 176.870 0.098 0.000 1.085 111 L CA 0.973 55.861 54.840 0.079 0.000 0.755 111 L CB -0.642 41.442 42.059 0.042 0.000 0.904 111 L HN 0.269 nan 8.230 nan 0.000 0.435 112 D N 0.095 120.540 120.400 0.075 0.000 2.117 112 D HA -0.182 4.457 4.640 -0.002 0.000 0.197 112 D C 2.062 178.401 176.300 0.064 0.000 0.987 112 D CA 1.088 55.124 54.000 0.061 0.000 0.829 112 D CB -0.152 40.674 40.800 0.044 0.000 0.961 112 D HN 0.130 nan 8.370 nan 0.000 0.460 113 L N 0.452 121.716 121.223 0.069 0.000 2.093 113 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 113 L C 2.160 179.070 176.870 0.067 0.000 1.085 113 L CA 1.713 56.582 54.840 0.049 0.000 0.755 113 L CB -0.625 41.456 42.059 0.036 0.000 0.904 113 L HN 0.139 nan 8.230 nan 0.000 0.435 114 H N -0.250 118.837 119.070 0.029 0.000 2.353 114 H HA -0.105 4.449 4.556 -0.002 0.000 0.300 114 H C 1.959 177.303 175.328 0.026 0.000 1.090 114 H CA 1.572 57.641 56.048 0.035 0.000 1.327 114 H CB 0.182 29.968 29.762 0.039 0.000 1.383 114 H HN 0.462 nan 8.280 nan 0.000 0.508 115 A N 1.113 124.041 122.820 0.179 0.000 1.933 115 A HA -0.147 4.172 4.320 -0.002 0.000 0.218 115 A C 2.554 180.156 177.584 0.031 0.000 1.175 115 A CA 1.457 53.560 52.037 0.110 0.000 0.628 115 A CB -0.807 18.244 19.000 0.085 0.000 0.814 115 A HN 0.419 nan 8.150 nan 0.000 0.444 116 L N 0.069 121.299 121.223 0.011 0.000 2.056 116 L HA 0.013 4.352 4.340 -0.002 0.000 0.207 116 L C 2.380 179.222 176.870 -0.046 0.000 1.078 116 L CA 2.336 57.164 54.840 -0.019 0.000 0.749 116 L CB -1.110 40.934 42.059 -0.025 0.000 0.901 116 L HN 0.284 nan 8.230 nan 0.000 0.433 117 G N -1.554 107.202 108.800 -0.073 0.000 2.418 117 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.217 117 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.217 117 G C 1.561 176.400 174.900 -0.102 0.000 1.158 117 G CA 0.900 45.939 45.100 -0.101 0.000 0.771 117 G HN 0.486 nan 8.290 nan 0.000 0.545 118 S N 1.098 116.726 115.700 -0.120 0.000 2.368 118 S HA -0.005 4.463 4.470 -0.002 0.000 0.225 118 S C 2.791 177.377 174.600 -0.023 0.000 1.030 118 S CA 1.166 59.329 58.200 -0.061 0.000 0.999 118 S CB -0.395 62.802 63.200 -0.005 0.000 0.844 118 S HN 0.582 nan 8.310 nan 0.000 0.459 119 A N 1.228 124.038 122.820 -0.017 0.000 1.933 119 A HA -0.098 4.221 4.320 -0.002 0.000 0.218 119 A C 1.961 179.534 177.584 -0.018 0.000 1.175 119 A CA 1.099 53.129 52.037 -0.011 0.000 0.628 119 A CB -0.342 18.652 19.000 -0.009 0.000 0.814 119 A HN 0.382 nan 8.150 nan 0.000 0.444 120 Q N -1.418 118.365 119.800 -0.029 0.000 2.403 120 Q HA 0.336 4.675 4.340 -0.002 0.000 0.203 120 Q C 0.645 176.633 176.000 -0.019 0.000 0.932 120 Q CA 0.612 56.397 55.803 -0.031 0.000 0.945 120 Q CB -0.179 28.529 28.738 -0.050 0.000 1.045 120 Q HN 0.940 nan 8.270 nan 0.000 0.511 121 A N 2.259 125.069 122.820 -0.016 0.000 2.610 121 A HA -0.175 4.144 4.320 -0.002 0.000 0.299 121 A C -0.241 177.346 177.584 0.005 0.000 1.487 121 A CA 0.924 52.958 52.037 -0.005 0.000 0.743 121 A CB -1.668 17.333 19.000 0.001 0.000 1.070 121 A HN 0.261 nan 8.150 nan 0.000 0.439 122 D N 0.043 120.442 120.400 -0.001 0.000 2.460 122 D HA 0.385 5.024 4.640 -0.002 0.000 0.268 122 D C -1.020 175.301 176.300 0.035 0.000 1.153 122 D CA -1.515 52.505 54.000 0.033 0.000 0.929 122 D CB 0.833 41.656 40.800 0.039 0.000 1.015 122 D HN 0.272 nan 8.370 nan 0.000 0.502 123 P HA -0.134 nan 4.420 nan 0.000 0.225 123 P C 1.376 178.721 177.300 0.075 0.000 1.156 123 P CA 0.619 63.743 63.100 0.041 0.000 0.787 123 P CB 0.304 32.032 31.700 0.047 0.000 0.802 124 H N 0.664 119.757 119.070 0.038 0.000 2.353 124 H HA -0.068 4.487 4.556 -0.002 0.000 0.300 124 H C 1.835 177.223 175.328 0.099 0.000 1.090 124 H CA 0.919 57.003 56.048 0.060 0.000 1.327 124 H CB -0.465 29.315 29.762 0.030 0.000 1.383 124 H HN -0.047 nan 8.280 nan 0.000 0.508 125 L N 0.782 122.113 121.223 0.181 0.000 2.017 125 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 125 L C 2.668 179.594 176.870 0.093 0.000 1.073 125 L CA 1.682 56.608 54.840 0.144 0.000 0.745 125 L CB -1.369 40.762 42.059 0.120 0.000 0.894 125 L HN 0.398 nan 8.230 nan 0.000 0.432 126 C N 0.427 119.707 119.300 -0.033 0.000 2.413 126 C HA -0.204 4.255 4.460 -0.002 0.000 0.276 126 C C 2.518 177.560 174.990 0.086 0.000 1.236 126 C CA 1.332 60.262 59.018 -0.146 0.000 1.735 126 C CB -1.049 26.513 27.740 -0.297 0.000 2.031 126 C HN 0.668 nan 8.230 nan 0.000 0.474 127 D N -0.488 119.940 120.400 0.046 0.000 2.144 127 D HA -0.165 4.474 4.640 -0.002 0.000 0.200 127 D C 1.871 178.179 176.300 0.014 0.000 0.978 127 D CA 0.956 54.969 54.000 0.021 0.000 0.833 127 D CB -0.334 40.445 40.800 -0.034 0.000 0.961 127 D HN 0.483 nan 8.370 nan 0.000 0.470 128 F N 0.730 120.608 119.950 -0.120 0.000 2.126 128 F HA -0.104 4.422 4.527 -0.002 0.000 0.299 128 F C 1.794 177.689 175.800 0.157 0.000 1.096 128 F CA 1.342 59.337 58.000 -0.009 0.000 1.255 128 F CB -0.175 38.819 39.000 -0.010 0.000 0.997 128 F HN 0.004 nan 8.300 nan 0.000 0.479 129 L N -0.111 121.250 121.223 0.229 0.000 2.109 129 L HA -0.152 4.187 4.340 -0.002 0.000 0.207 129 L C 2.371 179.324 176.870 0.138 0.000 1.086 129 L CA 1.500 56.462 54.840 0.203 0.000 0.760 129 L CB -0.766 41.447 42.059 0.257 0.000 0.910 129 L HN 0.162 nan 8.230 nan 0.000 0.437 130 E N -0.279 119.979 120.200 0.096 0.000 2.072 130 E HA -0.157 4.192 4.350 -0.002 0.000 0.191 130 E C 2.335 178.883 176.600 -0.086 0.000 0.985 130 E CA 1.423 57.837 56.400 0.023 0.000 0.801 130 E CB 0.019 29.742 29.700 0.038 0.000 0.750 130 E HN 0.311 nan 8.360 nan 0.000 0.452 131 S N -0.294 115.275 115.700 -0.219 0.000 2.387 131 S HA -0.097 4.371 4.470 -0.002 0.000 0.226 131 S C 1.382 175.642 174.600 -0.567 0.000 1.026 131 S CA 1.073 59.004 58.200 -0.447 0.000 0.972 131 S CB -0.098 62.690 63.200 -0.687 0.000 0.814 131 S HN 0.380 nan 8.310 nan 0.000 0.477 132 H N -2.114 116.810 119.070 -0.243 0.000 2.874 132 H HA 0.366 4.920 4.556 -0.002 0.000 0.264 132 H C 0.695 175.657 175.328 -0.611 0.000 1.007 132 H CA 0.192 55.964 56.048 -0.461 0.000 1.207 132 H CB 0.463 29.796 29.762 -0.716 0.000 1.487 132 H HN 0.300 nan 8.280 nan 0.000 0.505 133 F N -1.199 118.700 119.950 -0.085 0.000 2.455 133 F HA 0.159 4.685 4.527 -0.001 0.000 0.278 133 F C 1.576 177.389 175.800 0.021 0.000 0.887 133 F CA -0.053 57.944 58.000 -0.006 0.000 1.104 133 F CB 0.172 39.177 39.000 0.008 0.000 0.949 133 F HN -0.100 nan 8.300 nan 0.000 0.750 134 L N 0.258 121.589 121.223 0.180 0.000 2.046 134 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 134 L C 1.847 178.746 176.870 0.050 0.000 1.077 134 L CA 1.892 56.794 54.840 0.102 0.000 0.747 134 L CB -0.455 41.627 42.059 0.039 0.000 0.896 134 L HN 0.151 nan 8.230 nan 0.000 0.432 135 D N -0.206 120.200 120.400 0.011 0.000 2.194 135 D HA -0.152 4.487 4.640 -0.002 0.000 0.204 135 D C 1.985 178.283 176.300 -0.005 0.000 0.964 135 D CA 0.769 54.764 54.000 -0.009 0.000 0.846 135 D CB 0.261 41.042 40.800 -0.032 0.000 0.962 135 D HN 0.131 nan 8.370 nan 0.000 0.490 136 E N 0.473 120.668 120.200 -0.008 0.000 2.085 136 E HA -0.150 4.198 4.350 -0.002 0.000 0.194 136 E C 2.001 178.616 176.600 0.026 0.000 0.994 136 E CA 0.939 57.332 56.400 -0.012 0.000 0.801 136 E CB -0.103 29.567 29.700 -0.049 0.000 0.743 136 E HN 0.290 nan 8.360 nan 0.000 0.453 137 E N 0.076 120.318 120.200 0.070 0.000 2.047 137 E HA -0.105 4.244 4.350 -0.002 0.000 0.191 137 E C 2.266 178.895 176.600 0.047 0.000 0.987 137 E CA 0.672 57.121 56.400 0.082 0.000 0.799 137 E CB -0.380 29.394 29.700 0.123 0.000 0.752 137 E HN 0.122 nan 8.360 nan 0.000 0.449 138 V N 1.897 121.831 119.914 0.033 0.000 2.332 138 V HA -0.270 3.849 4.120 -0.002 0.000 0.248 138 V C 2.330 178.427 176.094 0.006 0.000 1.055 138 V CA 1.792 64.102 62.300 0.017 0.000 1.038 138 V CB -0.347 31.480 31.823 0.006 0.000 0.651 138 V HN 0.242 nan 8.190 nan 0.000 0.450 139 K N -0.589 119.810 120.400 -0.002 0.000 2.057 139 K HA -0.193 4.126 4.320 -0.002 0.000 0.207 139 K C 2.096 178.688 176.600 -0.015 0.000 1.049 139 K CA 1.508 57.787 56.287 -0.014 0.000 0.931 139 K CB -0.397 32.091 32.500 -0.020 0.000 0.714 139 K HN 0.301 nan 8.250 nan 0.000 0.440 140 L N 1.452 122.674 121.223 -0.003 0.000 2.093 140 L HA -0.076 4.263 4.340 -0.002 0.000 0.208 140 L C 1.913 178.792 176.870 0.016 0.000 1.085 140 L CA 1.385 56.225 54.840 0.000 0.000 0.755 140 L CB -0.166 41.896 42.059 0.004 0.000 0.904 140 L HN 0.100 nan 8.230 nan 0.000 0.435 141 I N -0.540 120.044 120.570 0.024 0.000 2.315 141 I HA -0.249 3.920 4.170 -0.002 0.000 0.248 141 I C 2.426 178.546 176.117 0.005 0.000 1.117 141 I CA 1.105 62.423 61.300 0.031 0.000 1.404 141 I CB -0.313 37.709 38.000 0.036 0.000 1.071 141 I HN 0.236 nan 8.210 nan 0.000 0.419 142 K N 1.851 122.245 120.400 -0.010 0.000 2.026 142 K HA -0.230 4.089 4.320 -0.002 0.000 0.208 142 K C 2.057 178.616 176.600 -0.067 0.000 1.048 142 K CA 1.719 57.990 56.287 -0.028 0.000 0.929 142 K CB -0.273 32.212 32.500 -0.026 0.000 0.713 142 K HN 0.106 nan 8.250 nan 0.000 0.439 143 K N -0.105 120.239 120.400 -0.094 0.000 2.057 143 K HA -0.130 4.188 4.320 -0.002 0.000 0.207 143 K C 2.074 178.472 176.600 -0.337 0.000 1.049 143 K CA 1.854 58.006 56.287 -0.224 0.000 0.931 143 K CB -0.135 32.259 32.500 -0.176 0.000 0.714 143 K HN 0.188 nan 8.250 nan 0.000 0.440 144 M N -0.139 119.390 119.600 -0.117 0.000 2.159 144 M HA -0.084 4.394 4.480 -0.002 0.000 0.263 144 M C 2.260 178.553 176.300 -0.012 0.000 1.063 144 M CA 1.703 56.994 55.300 -0.015 0.000 1.110 144 M CB -0.379 32.294 32.600 0.122 0.000 1.374 144 M HN 0.390 nan 8.290 nan 0.000 0.411 145 G N 0.271 109.060 108.800 -0.020 0.000 2.402 145 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.216 145 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.216 145 G C 1.010 175.903 174.900 -0.012 0.000 1.162 145 G CA 0.968 46.065 45.100 -0.005 0.000 0.777 145 G HN 0.333 nan 8.290 nan 0.000 0.539 146 D N 0.256 120.630 120.400 -0.044 0.000 2.123 146 D HA -0.097 4.542 4.640 -0.002 0.000 0.196 146 D C 2.214 178.564 176.300 0.083 0.000 0.992 146 D CA 0.958 54.953 54.000 -0.009 0.000 0.833 146 D CB -0.355 40.417 40.800 -0.046 0.000 0.954 146 D HN 0.269 nan 8.370 nan 0.000 0.455 147 H N 0.276 119.352 119.070 0.009 0.000 2.326 147 H HA 0.031 4.585 4.556 -0.002 0.000 0.301 147 H C 2.452 177.667 175.328 -0.189 0.000 1.081 147 H CA 0.451 56.496 56.048 -0.004 0.000 1.334 147 H CB -0.708 29.039 29.762 -0.026 0.000 1.385 147 H HN 0.137 nan 8.280 nan 0.000 0.504 148 L N -0.088 121.134 121.223 -0.001 0.000 2.042 148 L HA -0.210 4.129 4.340 -0.002 0.000 0.210 148 L C 2.455 179.276 176.870 -0.080 0.000 1.076 148 L CA 1.703 56.502 54.840 -0.069 0.000 0.749 148 L CB -0.548 41.504 42.059 -0.012 0.000 0.893 148 L HN 0.273 nan 8.230 nan 0.000 0.432 149 T N -0.695 113.839 114.554 -0.033 0.000 2.746 149 T HA -0.162 4.187 4.350 -0.002 0.000 0.267 149 T C 1.721 176.398 174.700 -0.038 0.000 1.039 149 T CA 1.364 63.449 62.100 -0.024 0.000 1.142 149 T CB -0.231 68.638 68.868 0.001 0.000 0.866 149 T HN 0.337 nan 8.240 nan 0.000 0.444 150 N N 0.858 119.542 118.700 -0.026 0.000 2.142 150 N HA 0.029 4.768 4.740 -0.002 0.000 0.186 150 N C 1.952 177.365 175.510 -0.162 0.000 1.023 150 N CA 0.943 53.985 53.050 -0.013 0.000 0.852 150 N CB -0.234 38.355 38.487 0.171 0.000 0.998 150 N HN 0.381 nan 8.380 nan 0.000 0.424 151 I N 1.727 122.044 120.570 -0.422 0.000 2.179 151 I HA -0.281 3.887 4.170 -0.002 0.000 0.242 151 I C 2.364 178.361 176.117 -0.201 0.000 1.088 151 I CA 1.192 62.204 61.300 -0.481 0.000 1.357 151 I CB -0.225 37.412 38.000 -0.604 0.000 1.051 151 I HN 0.122 nan 8.210 nan 0.000 0.409 152 Q N 0.114 119.832 119.800 -0.137 0.000 2.124 152 Q HA -0.237 4.101 4.340 -0.002 0.000 0.202 152 Q C 2.324 178.299 176.000 -0.042 0.000 0.977 152 Q CA 1.373 57.135 55.803 -0.068 0.000 0.850 152 Q CB -0.219 28.491 28.738 -0.046 0.000 0.901 152 Q HN 0.360 nan 8.270 nan 0.000 0.429 153 R N 0.569 121.047 120.500 -0.037 0.000 2.120 153 R HA -0.102 4.237 4.340 -0.002 0.000 0.234 153 R C 1.720 178.017 176.300 -0.006 0.000 1.123 153 R CA 0.945 57.038 56.100 -0.013 0.000 0.975 153 R CB -0.011 30.288 30.300 -0.001 0.000 0.866 153 R HN 0.223 nan 8.270 nan 0.000 0.446 154 L N 0.323 121.537 121.223 -0.016 0.000 2.554 154 L HA 0.082 4.421 4.340 -0.002 0.000 0.226 154 L C 0.424 177.298 176.870 0.007 0.000 1.137 154 L CA -0.289 54.554 54.840 0.005 0.000 0.863 154 L CB 0.333 42.403 42.059 0.018 0.000 0.985 154 L HN -0.034 nan 8.230 nan 0.000 0.451 159 A N 0.652 123.491 122.820 0.032 0.000 1.902 159 A HA 0.002 4.321 4.320 -0.002 0.000 0.217 159 A C 1.875 179.494 177.584 0.058 0.000 1.181 159 A CA 2.244 54.305 52.037 0.040 0.000 0.623 159 A CB -0.443 18.579 19.000 0.037 0.000 0.818 159 A HN 0.601 nan 8.150 nan 0.000 0.443 160 G N -0.018 108.815 108.800 0.055 0.000 2.421 160 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.216 160 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.216 160 G C 1.498 176.454 174.900 0.093 0.000 1.171 160 G CA 1.235 46.376 45.100 0.068 0.000 0.775 160 G HN 0.519 nan 8.290 nan 0.000 0.543 161 L N 1.663 122.929 121.223 0.072 0.000 2.012 161 L HA 0.064 4.402 4.340 -0.002 0.000 0.210 161 L C 2.766 179.722 176.870 0.144 0.000 1.073 161 L CA 2.591 57.490 54.840 0.098 0.000 0.748 161 L CB -1.026 41.069 42.059 0.060 0.000 0.891 161 L HN 0.169 nan 8.230 nan 0.000 0.431 162 G N -1.478 107.382 108.800 0.101 0.000 2.408 162 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.217 162 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.217 162 G C 1.519 176.491 174.900 0.120 0.000 1.150 162 G CA 0.739 45.895 45.100 0.094 0.000 0.776 162 G HN 0.549 nan 8.290 nan 0.000 0.542 163 E N -0.822 119.454 120.200 0.127 0.000 2.072 163 E HA -0.155 4.194 4.350 -0.002 0.000 0.191 163 E C 2.026 178.736 176.600 0.184 0.000 0.985 163 E CA 0.622 57.109 56.400 0.144 0.000 0.801 163 E CB -0.279 29.507 29.700 0.143 0.000 0.750 163 E HN 0.499 nan 8.360 nan 0.000 0.452 164 Y N 1.070 121.409 120.300 0.064 0.000 2.128 164 Y HA -0.223 4.326 4.550 -0.002 0.000 0.284 164 Y C 1.893 177.811 175.900 0.030 0.000 1.154 164 Y CA 1.758 59.883 58.100 0.041 0.000 1.149 164 Y CB -0.222 38.254 38.460 0.028 0.000 0.976 164 Y HN 0.033 nan 8.280 nan 0.000 0.505 165 L N -1.335 119.935 121.223 0.078 0.000 2.083 165 L HA -0.203 4.136 4.340 -0.002 0.000 0.209 165 L C 2.311 179.133 176.870 -0.079 0.000 1.083 165 L CA 1.408 56.224 54.840 -0.040 0.000 0.752 165 L CB -0.702 41.398 42.059 0.068 0.000 0.899 165 L HN 0.284 nan 8.230 nan 0.000 0.433 166 F N 0.875 120.745 119.950 -0.134 0.000 2.134 166 F HA -0.228 4.298 4.527 -0.001 0.000 0.299 166 F C 2.654 178.307 175.800 -0.246 0.000 1.097 166 F CA 1.732 59.626 58.000 -0.178 0.000 1.264 166 F CB -0.157 38.744 39.000 -0.164 0.000 1.001 166 F HN 0.069 nan 8.300 nan 0.000 0.479 167 E N 0.411 120.489 120.200 -0.204 0.000 2.106 167 E HA -0.192 4.157 4.350 -0.002 0.000 0.192 167 E C 2.260 178.624 176.600 -0.393 0.000 0.984 167 E CA 0.920 57.128 56.400 -0.320 0.000 0.806 167 E CB -0.084 29.514 29.700 -0.170 0.000 0.750 167 E HN 0.321 nan 8.360 nan 0.000 0.458 168 R N -0.078 120.164 120.500 -0.429 0.000 2.090 168 R HA 0.031 4.369 4.340 -0.002 0.000 0.228 168 R C 2.435 178.548 176.300 -0.311 0.000 1.110 168 R CA 0.705 56.565 56.100 -0.400 0.000 0.973 168 R CB -0.264 29.721 30.300 -0.524 0.000 0.869 168 R HN 0.295 nan 8.270 nan 0.000 0.440 169 L N -0.959 120.071 121.223 -0.320 0.000 2.575 169 L HA 0.120 4.459 4.340 -0.002 0.000 0.228 169 L C 1.592 178.275 176.870 -0.312 0.000 1.075 169 L CA 0.462 55.151 54.840 -0.251 0.000 0.867 169 L CB 0.244 42.202 42.059 -0.168 0.000 1.097 169 L HN 0.052 nan 8.230 nan 0.000 0.485 170 T N -0.274 113.963 114.554 -0.529 0.000 3.045 170 T HA 0.263 4.611 4.350 -0.002 0.000 0.239 170 T C 0.931 175.272 174.700 -0.598 0.000 1.008 170 T CA 0.195 61.913 62.100 -0.637 0.000 1.143 170 T CB 0.351 68.553 68.868 -1.109 0.000 0.894 170 T HN -0.085 nan 8.240 nan 0.000 0.451 171 L N 0.000 120.805 121.223 -0.697 0.000 2.949 171 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 171 L CA 0.000 54.547 54.840 -0.489 0.000 0.813 171 L CB 0.000 41.734 42.059 -0.541 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502