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 1ch4_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLRVDP DATA SEQUENCE VNFKLLSHCL LVTLAAHLPA EFTPAVHASL DKVLASVSTV LTSKYR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.084 176.094 -0.017 0.000 1.182 1 V CA 0.000 62.337 62.300 0.062 0.000 1.235 1 V CB 0.000 31.826 31.823 0.006 0.000 1.184 2 H N 4.148 123.219 119.070 0.002 0.000 2.535 2 H HA 0.649 5.205 4.556 -0.000 0.000 0.232 2 H C -0.593 174.733 175.328 -0.002 0.000 1.405 2 H CA -0.331 55.715 56.048 -0.002 0.000 1.224 2 H CB 1.074 30.834 29.762 -0.002 0.000 1.763 2 H HN 0.591 nan 8.280 nan 0.000 0.529 3 L N 2.208 123.461 121.223 0.051 0.000 2.313 3 L HA 0.201 4.540 4.340 -0.001 0.000 0.282 3 L C 0.858 177.741 176.870 0.022 0.000 1.092 3 L CA -0.130 54.731 54.840 0.034 0.000 0.831 3 L CB 0.608 42.676 42.059 0.015 0.000 1.159 3 L HN 0.471 nan 8.230 nan 0.000 0.442 4 T N 1.603 116.173 114.554 0.027 0.000 2.868 4 T HA 0.272 4.621 4.350 -0.001 0.000 0.292 4 T C -1.720 172.987 174.700 0.010 0.000 1.028 4 T CA -1.508 60.603 62.100 0.017 0.000 1.059 4 T CB 0.710 69.589 68.868 0.018 0.000 0.991 4 T HN 0.402 nan 8.240 nan 0.000 0.531 5 P HA -0.192 nan 4.420 nan 0.000 0.217 5 P C 1.339 178.644 177.300 0.009 0.000 1.162 5 P CA 1.414 64.516 63.100 0.004 0.000 0.901 5 P CB 0.024 31.725 31.700 0.002 0.000 0.793 6 E N -0.484 119.723 120.200 0.011 0.000 2.058 6 E HA -0.196 4.153 4.350 -0.001 0.000 0.194 6 E C 1.982 178.594 176.600 0.020 0.000 0.997 6 E CA 1.327 57.736 56.400 0.015 0.000 0.801 6 E CB -0.767 28.940 29.700 0.012 0.000 0.746 6 E HN 0.436 nan 8.360 nan 0.000 0.450 7 E N 0.551 120.762 120.200 0.019 0.000 2.031 7 E HA -0.227 4.122 4.350 -0.001 0.000 0.193 7 E C 2.089 178.707 176.600 0.030 0.000 0.994 7 E CA 1.245 57.660 56.400 0.025 0.000 0.800 7 E CB -0.144 29.570 29.700 0.025 0.000 0.752 7 E HN 0.130 nan 8.360 nan 0.000 0.447 8 K N 0.993 121.406 120.400 0.021 0.000 2.063 8 K HA -0.168 4.151 4.320 -0.001 0.000 0.208 8 K C 2.270 178.885 176.600 0.026 0.000 1.048 8 K CA 1.876 58.172 56.287 0.015 0.000 0.928 8 K CB -0.074 32.425 32.500 -0.001 0.000 0.713 8 K HN 0.111 nan 8.250 nan 0.000 0.442 9 S N -0.118 115.598 115.700 0.027 0.000 2.428 9 S HA 0.023 4.492 4.470 -0.001 0.000 0.230 9 S C 2.127 176.759 174.600 0.054 0.000 1.014 9 S CA 0.586 58.807 58.200 0.035 0.000 0.957 9 S CB -0.017 63.198 63.200 0.025 0.000 0.784 9 S HN 0.405 nan 8.310 nan 0.000 0.499 10 A N 1.314 124.167 122.820 0.055 0.000 1.968 10 A HA 0.207 4.527 4.320 -0.001 0.000 0.217 10 A C 2.297 179.945 177.584 0.107 0.000 1.169 10 A CA 1.150 53.229 52.037 0.070 0.000 0.638 10 A CB -0.783 18.249 19.000 0.053 0.000 0.812 10 A HN 0.403 nan 8.150 nan 0.000 0.446 11 V N -0.742 119.236 119.914 0.107 0.000 2.283 11 V HA -0.188 3.931 4.120 -0.001 0.000 0.243 11 V C 2.719 178.928 176.094 0.192 0.000 1.039 11 V CA 2.423 64.815 62.300 0.155 0.000 1.016 11 V CB -1.118 30.767 31.823 0.102 0.000 0.650 11 V HN 0.552 nan 8.190 nan 0.000 0.449 12 T N 0.498 115.129 114.554 0.128 0.000 2.653 12 T HA -0.293 4.056 4.350 -0.001 0.000 0.268 12 T C 1.954 176.758 174.700 0.174 0.000 1.035 12 T CA 2.033 64.216 62.100 0.138 0.000 1.154 12 T CB -0.445 68.465 68.868 0.070 0.000 0.862 12 T HN 0.579 nan 8.240 nan 0.000 0.441 13 A N 0.656 123.559 122.820 0.138 0.000 1.898 13 A HA 0.069 4.388 4.320 -0.001 0.000 0.216 13 A C 2.280 179.956 177.584 0.154 0.000 1.181 13 A CA 1.397 53.508 52.037 0.124 0.000 0.620 13 A CB -0.726 18.329 19.000 0.091 0.000 0.819 13 A HN 0.513 nan 8.150 nan 0.000 0.442 14 L N -1.675 119.667 121.223 0.199 0.000 2.093 14 L HA -0.090 4.249 4.340 -0.001 0.000 0.208 14 L C 2.329 179.334 176.870 0.225 0.000 1.085 14 L CA 1.374 56.339 54.840 0.209 0.000 0.755 14 L CB -0.292 41.928 42.059 0.269 0.000 0.904 14 L HN 0.676 nan 8.230 nan 0.000 0.435 15 W N 0.700 122.065 121.300 0.109 0.000 2.374 15 W HA -0.141 4.519 4.660 -0.000 0.000 0.288 15 W C 1.929 178.495 176.519 0.080 0.000 1.218 15 W CA 1.206 58.619 57.345 0.113 0.000 1.245 15 W CB -0.234 29.303 29.460 0.128 0.000 1.126 15 W HN 0.416 nan 8.180 nan 0.000 0.545 16 G N 0.431 109.313 108.800 0.136 0.000 2.535 16 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.218 16 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.218 16 G C 1.384 176.256 174.900 -0.048 0.000 1.122 16 G CA 0.521 45.644 45.100 0.037 0.000 0.769 16 G HN 0.261 nan 8.290 nan 0.000 0.549 17 K N -0.154 120.204 120.400 -0.070 0.000 2.358 17 K HA 0.225 4.544 4.320 -0.001 0.000 0.197 17 K C 0.014 176.516 176.600 -0.163 0.000 1.025 17 K CA -0.273 55.967 56.287 -0.077 0.000 1.104 17 K CB 1.213 33.698 32.500 -0.025 0.000 0.855 17 K HN 0.110 nan 8.250 nan 0.000 0.531 18 V N 3.021 122.744 119.914 -0.317 0.000 2.530 18 V HA 0.010 4.129 4.120 -0.001 0.000 0.282 18 V C 0.234 176.123 176.094 -0.343 0.000 1.048 18 V CA -0.693 61.340 62.300 -0.445 0.000 0.997 18 V CB 0.887 32.136 31.823 -0.955 0.000 0.987 18 V HN 0.246 nan 8.190 nan 0.000 0.477 19 N N 4.810 123.345 118.700 -0.274 0.000 2.521 19 N HA 0.101 4.840 4.740 -0.001 0.000 0.236 19 N C 0.756 176.130 175.510 -0.226 0.000 1.067 19 N CA 0.049 52.977 53.050 -0.203 0.000 0.939 19 N CB 1.491 39.887 38.487 -0.153 0.000 1.201 19 N HN 0.400 nan 8.380 nan 0.000 0.511 20 V N 3.677 123.479 119.914 -0.187 0.000 2.380 20 V HA -0.287 3.832 4.120 -0.001 0.000 0.251 20 V C 1.249 177.282 176.094 -0.102 0.000 1.063 20 V CA 2.076 64.297 62.300 -0.132 0.000 1.055 20 V CB -0.343 31.449 31.823 -0.053 0.000 0.657 20 V HN 0.633 nan 8.190 nan 0.000 0.455 21 D N -0.744 119.603 120.400 -0.089 0.000 2.078 21 D HA -0.210 4.429 4.640 -0.001 0.000 0.193 21 D C 2.234 178.476 176.300 -0.096 0.000 0.990 21 D CA 1.667 55.624 54.000 -0.071 0.000 0.827 21 D CB -0.141 40.625 40.800 -0.056 0.000 0.975 21 D HN 0.545 nan 8.370 nan 0.000 0.451 22 E N 0.013 120.135 120.200 -0.129 0.000 2.077 22 E HA -0.146 4.204 4.350 -0.001 0.000 0.193 22 E C 1.893 178.342 176.600 -0.250 0.000 0.989 22 E CA 0.777 57.083 56.400 -0.157 0.000 0.800 22 E CB 0.188 29.794 29.700 -0.158 0.000 0.746 22 E HN 0.064 nan 8.360 nan 0.000 0.452 23 V N 0.023 119.738 119.914 -0.331 0.000 2.446 23 V HA -0.048 4.072 4.120 -0.001 0.000 0.244 23 V C 2.299 178.280 176.094 -0.189 0.000 1.039 23 V CA 1.567 63.650 62.300 -0.361 0.000 1.045 23 V CB -0.331 31.241 31.823 -0.418 0.000 0.681 23 V HN 0.481 nan 8.190 nan 0.000 0.459 24 G N 0.186 108.909 108.800 -0.128 0.000 2.442 24 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.219 24 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.219 24 G C 1.576 176.429 174.900 -0.078 0.000 1.141 24 G CA 1.024 46.078 45.100 -0.077 0.000 0.763 24 G HN 0.574 nan 8.290 nan 0.000 0.554 25 G N 0.164 108.917 108.800 -0.078 0.000 2.394 25 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.215 25 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.215 25 G C 1.514 176.375 174.900 -0.066 0.000 1.165 25 G CA 1.025 46.088 45.100 -0.063 0.000 0.784 25 G HN 0.514 nan 8.290 nan 0.000 0.535 26 E N 0.474 120.632 120.200 -0.069 0.000 2.072 26 E HA -0.024 4.326 4.350 -0.001 0.000 0.191 26 E C 2.757 179.316 176.600 -0.069 0.000 0.985 26 E CA 0.896 57.264 56.400 -0.053 0.000 0.801 26 E CB -0.194 29.497 29.700 -0.014 0.000 0.750 26 E HN 0.306 nan 8.360 nan 0.000 0.452 27 A N 1.287 124.058 122.820 -0.081 0.000 1.851 27 A HA -0.207 4.113 4.320 -0.001 0.000 0.216 27 A C 2.166 179.698 177.584 -0.086 0.000 1.195 27 A CA 1.559 53.546 52.037 -0.084 0.000 0.622 27 A CB -0.862 18.087 19.000 -0.085 0.000 0.831 27 A HN 0.389 nan 8.150 nan 0.000 0.444 28 L N 0.072 121.239 121.223 -0.092 0.000 2.131 28 L HA -0.002 4.337 4.340 -0.001 0.000 0.210 28 L C 2.366 179.160 176.870 -0.126 0.000 1.092 28 L CA 2.153 56.922 54.840 -0.119 0.000 0.759 28 L CB -0.955 41.022 42.059 -0.136 0.000 0.903 28 L HN 0.327 nan 8.230 nan 0.000 0.435 29 G N -0.838 107.903 108.800 -0.099 0.000 2.421 29 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.216 29 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.216 29 G C 1.746 176.585 174.900 -0.102 0.000 1.171 29 G CA 0.671 45.717 45.100 -0.090 0.000 0.775 29 G HN 0.378 nan 8.290 nan 0.000 0.543 30 R N -0.579 119.858 120.500 -0.105 0.000 2.120 30 R HA 0.008 4.348 4.340 -0.001 0.000 0.234 30 R C 2.451 178.663 176.300 -0.146 0.000 1.123 30 R CA 0.904 56.923 56.100 -0.134 0.000 0.975 30 R CB -0.440 29.779 30.300 -0.135 0.000 0.866 30 R HN 0.369 nan 8.270 nan 0.000 0.446 31 L N 0.680 121.848 121.223 -0.091 0.000 2.012 31 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 31 L C 1.831 178.652 176.870 -0.082 0.000 1.073 31 L CA 1.729 56.556 54.840 -0.021 0.000 0.748 31 L CB -0.362 41.685 42.059 -0.021 0.000 0.891 31 L HN 0.061 nan 8.230 nan 0.000 0.431 32 L N -1.457 119.702 121.223 -0.107 0.000 2.093 32 L HA -0.106 4.234 4.340 -0.001 0.000 0.208 32 L C 2.404 179.192 176.870 -0.137 0.000 1.085 32 L CA 1.252 56.030 54.840 -0.104 0.000 0.755 32 L CB -0.850 41.152 42.059 -0.095 0.000 0.904 32 L HN 0.093 nan 8.230 nan 0.000 0.435 33 V N -1.731 118.092 119.914 -0.152 0.000 2.379 33 V HA -0.167 3.952 4.120 -0.001 0.000 0.245 33 V C 2.271 178.217 176.094 -0.247 0.000 1.044 33 V CA 1.197 63.401 62.300 -0.160 0.000 1.036 33 V CB -0.071 31.670 31.823 -0.136 0.000 0.664 33 V HN 0.204 nan 8.190 nan 0.000 0.453 34 V N -1.841 117.848 119.914 -0.376 0.000 2.535 34 V HA -0.026 4.093 4.120 -0.001 0.000 0.246 34 V C 0.600 176.178 176.094 -0.860 0.000 1.045 34 V CA 1.015 62.934 62.300 -0.634 0.000 1.058 34 V CB -0.391 30.920 31.823 -0.852 0.000 0.689 34 V HN 0.556 nan 8.190 nan 0.000 0.461 35 Y N -0.168 119.835 120.300 -0.495 0.000 2.805 35 Y HA 0.403 4.953 4.550 0.000 0.000 0.339 35 Y C -1.997 173.291 175.900 -1.021 0.000 1.012 35 Y CA -2.905 54.542 58.100 -1.087 0.000 1.262 35 Y CB 0.696 38.521 38.460 -1.059 0.000 1.100 35 Y HN 0.172 nan 8.280 nan 0.000 0.559 36 P HA -0.135 nan 4.420 nan 0.000 0.221 36 P C 1.212 178.493 177.300 -0.032 0.000 1.150 36 P CA 1.335 64.332 63.100 -0.172 0.000 0.800 36 P CB -0.015 31.671 31.700 -0.024 0.000 0.787 37 W N 0.380 121.741 121.300 0.102 0.000 2.387 37 W HA -0.168 4.492 4.660 -0.001 0.000 0.272 37 W C 1.524 178.106 176.519 0.104 0.000 1.224 37 W CA 1.630 59.019 57.345 0.073 0.000 1.210 37 W CB -2.690 26.812 29.460 0.069 0.000 1.125 37 W HN -0.048 nan 8.180 nan 0.000 0.572 38 T N -1.714 112.860 114.554 0.034 0.000 2.962 38 T HA -0.165 4.184 4.350 -0.001 0.000 0.270 38 T C 1.549 176.441 174.700 0.320 0.000 1.088 38 T CA 1.438 63.706 62.100 0.280 0.000 1.127 38 T CB -0.594 68.360 68.868 0.143 0.000 0.883 38 T HN 0.455 nan 8.240 nan 0.000 0.493 39 Q N 1.235 121.129 119.800 0.157 0.000 2.234 39 Q HA -0.157 4.182 4.340 -0.001 0.000 0.206 39 Q C 2.589 178.629 176.000 0.067 0.000 0.980 39 Q CA 1.482 57.367 55.803 0.137 0.000 0.869 39 Q CB -0.360 28.414 28.738 0.060 0.000 0.912 39 Q HN 0.761 nan 8.270 nan 0.000 0.436 40 R N -0.169 120.310 120.500 -0.034 0.000 2.159 40 R HA -0.144 4.195 4.340 -0.001 0.000 0.237 40 R C 1.350 177.446 176.300 -0.339 0.000 1.131 40 R CA 1.504 57.482 56.100 -0.203 0.000 0.982 40 R CB -0.528 29.587 30.300 -0.308 0.000 0.868 40 R HN 0.191 nan 8.270 nan 0.000 0.453 41 F N 0.143 119.968 119.950 -0.208 0.000 2.558 41 F HA 0.123 4.649 4.527 -0.002 0.000 0.298 41 F C 0.739 176.077 175.800 -0.769 0.000 1.119 41 F CA 0.610 58.296 58.000 -0.523 0.000 1.451 41 F CB 0.164 38.670 39.000 -0.823 0.000 1.091 41 F HN -0.100 nan 8.300 nan 0.000 0.563 42 F N -0.737 119.100 119.950 -0.188 0.000 2.850 42 F HA 0.238 4.764 4.527 -0.001 0.000 0.329 42 F C 1.397 176.970 175.800 -0.377 0.000 1.182 42 F CA -0.654 56.996 58.000 -0.585 0.000 1.270 42 F CB -0.572 37.841 39.000 -0.978 0.000 0.979 42 F HN -0.102 nan 8.300 nan 0.000 0.506 43 E N 0.479 120.643 120.200 -0.060 0.000 2.118 43 E HA -0.197 4.152 4.350 -0.001 0.000 0.195 43 E C 2.084 178.728 176.600 0.072 0.000 0.992 43 E CA 1.723 58.126 56.400 0.005 0.000 0.804 43 E CB 0.011 29.698 29.700 -0.021 0.000 0.741 43 E HN 0.410 nan 8.360 nan 0.000 0.458 44 S N 0.923 116.674 115.700 0.084 0.000 2.400 44 S HA -0.214 4.255 4.470 -0.001 0.000 0.234 44 S C 1.573 176.381 174.600 0.347 0.000 1.049 44 S CA 1.212 59.526 58.200 0.190 0.000 1.039 44 S CB -0.518 62.804 63.200 0.204 0.000 0.856 44 S HN 0.192 nan 8.310 nan 0.000 0.465 45 F N 2.695 122.693 119.950 0.079 0.000 2.699 45 F HA 0.309 4.835 4.527 -0.001 0.000 0.298 45 F C 2.101 177.923 175.800 0.037 0.000 1.154 45 F CA -0.252 57.784 58.000 0.060 0.000 1.457 45 F CB -1.444 37.600 39.000 0.074 0.000 1.106 45 F HN 0.483 nan 8.300 nan 0.000 0.585 46 G N -0.001 108.927 108.800 0.213 0.000 2.554 46 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.253 46 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.253 46 G C -0.611 174.350 174.900 0.101 0.000 1.172 46 G CA -0.105 45.068 45.100 0.121 0.000 0.950 46 G HN 0.245 nan 8.290 nan 0.000 0.557 47 D N 1.433 121.877 120.400 0.075 0.000 2.317 47 D HA 0.570 5.209 4.640 -0.001 0.000 0.252 47 D C 1.103 177.436 176.300 0.055 0.000 1.174 47 D CA -0.062 53.970 54.000 0.053 0.000 0.866 47 D CB 0.457 41.277 40.800 0.033 0.000 1.127 47 D HN 0.452 nan 8.370 nan 0.000 0.467 48 L N 2.768 124.019 121.223 0.046 0.000 3.333 48 L HA 0.084 4.423 4.340 -0.001 0.000 0.299 48 L C 1.608 178.487 176.870 0.015 0.000 1.256 48 L CA -0.132 54.729 54.840 0.035 0.000 1.037 48 L CB 0.324 42.410 42.059 0.045 0.000 1.423 48 L HN 0.314 nan 8.230 nan 0.000 0.605 49 S N -1.404 114.304 115.700 0.013 0.000 2.461 49 S HA -0.010 4.460 4.470 -0.001 0.000 0.228 49 S C 1.042 175.640 174.600 -0.004 0.000 1.005 49 S CA 0.568 58.771 58.200 0.006 0.000 0.942 49 S CB -0.423 62.782 63.200 0.008 0.000 0.776 49 S HN 0.482 nan 8.310 nan 0.000 0.514 50 T N -2.488 112.062 114.554 -0.007 0.000 2.907 50 T HA 0.571 4.921 4.350 -0.001 0.000 0.292 50 T C -2.687 172.000 174.700 -0.022 0.000 1.043 50 T CA -2.049 60.043 62.100 -0.014 0.000 1.003 50 T CB 1.748 70.609 68.868 -0.011 0.000 1.084 50 T HN -0.257 nan 8.240 nan 0.000 0.483 51 P HA -0.130 nan 4.420 nan 0.000 0.217 51 P C 1.004 178.284 177.300 -0.032 0.000 1.151 51 P CA 1.251 64.327 63.100 -0.040 0.000 0.849 51 P CB 0.062 31.734 31.700 -0.046 0.000 0.787 52 D N -1.026 119.359 120.400 -0.024 0.000 2.183 52 D HA -0.056 4.583 4.640 -0.001 0.000 0.203 52 D C 1.927 178.218 176.300 -0.014 0.000 0.969 52 D CA 1.173 55.161 54.000 -0.020 0.000 0.842 52 D CB -0.298 40.492 40.800 -0.017 0.000 0.957 52 D HN 0.120 nan 8.370 nan 0.000 0.484 53 A N 1.437 124.251 122.820 -0.010 0.000 1.877 53 A HA -0.131 4.188 4.320 -0.001 0.000 0.216 53 A C 2.478 180.064 177.584 0.003 0.000 1.186 53 A CA 1.773 53.809 52.037 -0.001 0.000 0.620 53 A CB -0.822 18.180 19.000 0.004 0.000 0.822 53 A HN 0.226 nan 8.150 nan 0.000 0.443 54 V N -2.004 117.908 119.914 -0.004 0.000 2.591 54 V HA -0.128 3.991 4.120 -0.001 0.000 0.249 54 V C 2.123 178.210 176.094 -0.010 0.000 1.053 54 V CA 1.919 64.219 62.300 0.001 0.000 1.068 54 V CB -0.579 31.234 31.823 -0.017 0.000 0.689 54 V HN 0.394 nan 8.190 nan 0.000 0.462 55 M N 1.546 121.133 119.600 -0.022 0.000 2.132 55 M HA 0.066 4.545 4.480 -0.001 0.000 0.263 55 M C 2.287 178.574 176.300 -0.023 0.000 1.065 55 M CA 1.997 57.280 55.300 -0.027 0.000 1.122 55 M CB -1.903 30.678 32.600 -0.031 0.000 1.365 55 M HN 0.561 nan 8.290 nan 0.000 0.411 56 G N -0.055 108.734 108.800 -0.018 0.000 2.683 56 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.213 56 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.213 56 G C 0.768 175.657 174.900 -0.019 0.000 1.142 56 G CA -0.222 44.867 45.100 -0.019 0.000 0.793 56 G HN 0.429 nan 8.290 nan 0.000 0.534 57 N N 1.344 120.037 118.700 -0.011 0.000 2.359 57 N HA 0.028 4.767 4.740 -0.001 0.000 0.261 57 N C -1.635 173.850 175.510 -0.042 0.000 1.267 57 N CA -0.872 52.171 53.050 -0.011 0.000 0.864 57 N CB 1.833 40.335 38.487 0.025 0.000 1.063 57 N HN -0.037 nan 8.380 nan 0.000 0.474 58 P HA 0.076 nan 4.420 nan 0.000 0.230 58 P C 0.756 177.965 177.300 -0.152 0.000 1.168 58 P CA 0.877 63.926 63.100 -0.085 0.000 0.793 58 P CB 0.442 32.099 31.700 -0.071 0.000 0.851 59 K N -0.446 119.802 120.400 -0.254 0.000 2.062 59 K HA -0.042 4.277 4.320 -0.001 0.000 0.205 59 K C 1.898 178.179 176.600 -0.531 0.000 1.051 59 K CA 0.871 56.816 56.287 -0.569 0.000 0.941 59 K CB -0.972 30.940 32.500 -0.981 0.000 0.719 59 K HN -0.140 nan 8.250 nan 0.000 0.440 60 V N 1.841 121.633 119.914 -0.203 0.000 2.231 60 V HA -0.364 3.755 4.120 -0.001 0.000 0.248 60 V C 2.001 178.091 176.094 -0.007 0.000 1.054 60 V CA 1.926 64.251 62.300 0.042 0.000 1.015 60 V CB -0.389 31.465 31.823 0.051 0.000 0.638 60 V HN 0.325 nan 8.190 nan 0.000 0.444 61 K N -0.090 120.283 120.400 -0.044 0.000 2.103 61 K HA -0.177 4.143 4.320 -0.001 0.000 0.207 61 K C 2.271 178.854 176.600 -0.028 0.000 1.048 61 K CA 1.527 57.791 56.287 -0.038 0.000 0.930 61 K CB -0.440 32.034 32.500 -0.044 0.000 0.716 61 K HN 0.512 nan 8.250 nan 0.000 0.444 62 A N 0.925 123.719 122.820 -0.045 0.000 1.898 62 A HA -0.211 4.109 4.320 -0.001 0.000 0.216 62 A C 1.966 179.587 177.584 0.061 0.000 1.181 62 A CA 1.693 53.721 52.037 -0.015 0.000 0.620 62 A CB -0.692 18.275 19.000 -0.055 0.000 0.819 62 A HN 0.307 nan 8.150 nan 0.000 0.442 63 H N -0.172 118.876 119.070 -0.038 0.000 2.389 63 H HA -0.001 4.554 4.556 -0.001 0.000 0.299 63 H C 2.212 177.585 175.328 0.075 0.000 1.081 63 H CA 1.390 57.482 56.048 0.074 0.000 1.345 63 H CB -0.673 29.221 29.762 0.221 0.000 1.393 63 H HN 0.347 nan 8.280 nan 0.000 0.520 64 G N 0.296 109.091 108.800 -0.009 0.000 2.440 64 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.218 64 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.218 64 G C 1.772 176.639 174.900 -0.055 0.000 1.154 64 G CA 0.981 46.040 45.100 -0.068 0.000 0.767 64 G HN 0.453 nan 8.290 nan 0.000 0.552 65 K N 0.161 120.547 120.400 -0.023 0.000 2.097 65 K HA -0.045 4.275 4.320 -0.001 0.000 0.205 65 K C 2.474 179.090 176.600 0.026 0.000 1.050 65 K CA 1.226 57.514 56.287 0.003 0.000 0.938 65 K CB -0.054 32.449 32.500 0.004 0.000 0.718 65 K HN 0.112 nan 8.250 nan 0.000 0.442 66 K N 0.146 120.552 120.400 0.011 0.000 2.057 66 K HA -0.067 4.252 4.320 -0.001 0.000 0.206 66 K C 1.849 178.465 176.600 0.027 0.000 1.050 66 K CA 1.177 57.487 56.287 0.038 0.000 0.935 66 K CB -0.228 32.322 32.500 0.084 0.000 0.715 66 K HN -0.046 nan 8.250 nan 0.000 0.439 67 V N 1.175 121.040 119.914 -0.082 0.000 2.287 67 V HA -0.245 3.874 4.120 -0.001 0.000 0.248 67 V C 2.154 178.321 176.094 0.122 0.000 1.053 67 V CA 1.661 63.950 62.300 -0.018 0.000 1.027 67 V CB -0.476 31.285 31.823 -0.104 0.000 0.646 67 V HN 0.267 nan 8.190 nan 0.000 0.447 68 L N 0.269 121.573 121.223 0.135 0.000 2.093 68 L HA -0.072 4.268 4.340 -0.001 0.000 0.208 68 L C 2.674 179.759 176.870 0.358 0.000 1.085 68 L CA 1.728 56.745 54.840 0.295 0.000 0.755 68 L CB -1.299 40.905 42.059 0.243 0.000 0.904 68 L HN 0.505 nan 8.230 nan 0.000 0.435 69 G N -0.131 108.807 108.800 0.230 0.000 2.440 69 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.218 69 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.218 69 G C 1.746 176.778 174.900 0.219 0.000 1.154 69 G CA 0.868 46.093 45.100 0.209 0.000 0.767 69 G HN 0.476 nan 8.290 nan 0.000 0.552 70 A N -0.016 122.947 122.820 0.238 0.000 1.969 70 A HA 0.146 4.466 4.320 -0.001 0.000 0.218 70 A C 2.131 179.961 177.584 0.410 0.000 1.169 70 A CA 1.355 53.572 52.037 0.300 0.000 0.635 70 A CB -0.448 18.761 19.000 0.348 0.000 0.810 70 A HN 0.367 nan 8.150 nan 0.000 0.445 71 F N 1.263 121.352 119.950 0.233 0.000 2.186 71 F HA -0.111 4.415 4.527 -0.002 0.000 0.299 71 F C 2.534 178.369 175.800 0.059 0.000 1.090 71 F CA 1.633 59.737 58.000 0.174 0.000 1.307 71 F CB -0.256 38.780 39.000 0.059 0.000 1.019 71 F HN 0.202 nan 8.300 nan 0.000 0.489 72 S N -0.133 115.642 115.700 0.126 0.000 2.370 72 S HA -0.253 4.216 4.470 -0.001 0.000 0.226 72 S C 1.713 176.274 174.600 -0.065 0.000 1.033 72 S CA 1.585 59.831 58.200 0.076 0.000 1.011 72 S CB -0.579 62.831 63.200 0.349 0.000 0.852 72 S HN 0.552 nan 8.310 nan 0.000 0.457 73 D N 1.163 121.549 120.400 -0.024 0.000 2.097 73 D HA -0.047 4.592 4.640 -0.001 0.000 0.197 73 D C 2.119 178.286 176.300 -0.221 0.000 0.984 73 D CA 1.473 55.424 54.000 -0.082 0.000 0.826 73 D CB -0.853 39.890 40.800 -0.095 0.000 0.973 73 D HN 0.338 nan 8.370 nan 0.000 0.460 74 G N 0.410 108.987 108.800 -0.371 0.000 2.440 74 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.218 74 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.218 74 G C 1.576 176.265 174.900 -0.350 0.000 1.154 74 G CA 0.864 45.651 45.100 -0.522 0.000 0.767 74 G HN 0.342 nan 8.290 nan 0.000 0.552 75 L N 1.330 122.254 121.223 -0.498 0.000 2.042 75 L HA 0.129 4.469 4.340 -0.001 0.000 0.210 75 L C 2.845 179.583 176.870 -0.219 0.000 1.076 75 L CA 1.763 56.328 54.840 -0.458 0.000 0.749 75 L CB -0.638 41.022 42.059 -0.666 0.000 0.893 75 L HN 0.243 nan 8.230 nan 0.000 0.432 76 A N -2.506 120.242 122.820 -0.121 0.000 2.265 76 A HA 0.010 4.329 4.320 -0.001 0.000 0.213 76 A C 0.082 177.542 177.584 -0.206 0.000 1.255 76 A CA 0.312 52.288 52.037 -0.101 0.000 0.862 76 A CB -1.013 17.956 19.000 -0.051 0.000 0.852 76 A HN 0.651 nan 8.150 nan 0.000 0.484 77 H N -2.087 116.866 119.070 -0.196 0.000 2.924 77 H HA 0.225 4.780 4.556 -0.001 0.000 0.229 77 H C 0.732 175.957 175.328 -0.173 0.000 1.345 77 H CA -0.612 55.327 56.048 -0.182 0.000 1.044 77 H CB 0.090 29.713 29.762 -0.233 0.000 2.221 77 H HN 0.196 nan 8.280 nan 0.000 0.574 78 L N 1.552 122.728 121.223 -0.078 0.000 2.079 78 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 78 L C 2.055 178.889 176.870 -0.060 0.000 1.081 78 L CA 2.116 56.910 54.840 -0.077 0.000 0.752 78 L CB -0.230 41.779 42.059 -0.084 0.000 0.896 78 L HN 0.596 nan 8.230 nan 0.000 0.433 79 D N -2.398 117.964 120.400 -0.064 0.000 2.312 79 D HA -0.164 4.476 4.640 -0.001 0.000 0.211 79 D C 0.834 177.106 176.300 -0.047 0.000 0.964 79 D CA 0.637 54.602 54.000 -0.059 0.000 0.877 79 D CB -0.214 40.547 40.800 -0.065 0.000 0.924 79 D HN 0.313 nan 8.370 nan 0.000 0.515 80 N N 0.001 118.679 118.700 -0.036 0.000 2.571 80 N HA 0.145 4.884 4.740 -0.001 0.000 0.298 80 N C 1.103 176.580 175.510 -0.055 0.000 1.671 80 N CA -0.235 52.797 53.050 -0.031 0.000 0.900 80 N CB 0.066 38.548 38.487 -0.007 0.000 1.365 80 N HN 0.047 nan 8.380 nan 0.000 0.493 81 L N -0.304 120.889 121.223 -0.049 0.000 2.042 81 L HA -0.171 4.169 4.340 -0.001 0.000 0.210 81 L C 2.235 179.096 176.870 -0.016 0.000 1.076 81 L CA 1.125 55.937 54.840 -0.048 0.000 0.749 81 L CB -0.214 41.877 42.059 0.052 0.000 0.893 81 L HN 0.214 nan 8.230 nan 0.000 0.432 82 K N 0.637 121.035 120.400 -0.003 0.000 2.032 82 K HA -0.145 4.175 4.320 -0.001 0.000 0.209 82 K C 1.900 178.490 176.600 -0.017 0.000 1.048 82 K CA 1.775 58.066 56.287 0.006 0.000 0.927 82 K CB -0.820 31.676 32.500 -0.006 0.000 0.712 82 K HN 0.242 nan 8.250 nan 0.000 0.441 83 G N -0.946 107.825 108.800 -0.049 0.000 2.414 83 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.215 83 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.215 83 G C 1.525 176.352 174.900 -0.123 0.000 1.188 83 G CA 1.332 46.393 45.100 -0.065 0.000 0.783 83 G HN 0.409 nan 8.290 nan 0.000 0.537 84 T N 1.202 115.611 114.554 -0.241 0.000 2.708 84 T HA -0.072 4.277 4.350 -0.001 0.000 0.266 84 T C 1.669 176.134 174.700 -0.391 0.000 1.037 84 T CA 0.874 62.706 62.100 -0.447 0.000 1.146 84 T CB -0.291 68.118 68.868 -0.765 0.000 0.865 84 T HN 0.164 nan 8.240 nan 0.000 0.435 85 F N 1.307 121.201 119.950 -0.094 0.000 2.769 85 F HA 0.470 4.996 4.527 -0.001 0.000 0.304 85 F C 1.996 177.768 175.800 -0.046 0.000 1.158 85 F CA -1.117 56.844 58.000 -0.066 0.000 1.398 85 F CB -1.074 37.879 39.000 -0.077 0.000 1.094 85 F HN 0.113 nan 8.300 nan 0.000 0.553 86 A N -0.209 122.664 122.820 0.088 0.000 1.883 86 A HA -0.194 4.126 4.320 -0.001 0.000 0.217 86 A C 2.338 179.953 177.584 0.052 0.000 1.186 86 A CA 2.463 54.528 52.037 0.046 0.000 0.624 86 A CB -1.018 17.985 19.000 0.005 0.000 0.822 86 A HN 0.315 nan 8.150 nan 0.000 0.444 87 T N 0.031 114.620 114.554 0.059 0.000 2.942 87 T HA 0.080 4.429 4.350 -0.001 0.000 0.265 87 T C 1.718 176.478 174.700 0.100 0.000 1.062 87 T CA 0.952 63.087 62.100 0.058 0.000 1.139 87 T CB -0.237 68.658 68.868 0.045 0.000 0.883 87 T HN 0.328 nan 8.240 nan 0.000 0.468 88 L N 0.800 122.124 121.223 0.169 0.000 2.201 88 L HA -0.047 4.293 4.340 -0.001 0.000 0.212 88 L C 2.801 179.835 176.870 0.273 0.000 1.105 88 L CA 0.673 55.672 54.840 0.264 0.000 0.775 88 L CB -0.439 41.812 42.059 0.320 0.000 0.913 88 L HN 0.269 nan 8.230 nan 0.000 0.440 89 S N -0.134 115.641 115.700 0.125 0.000 2.368 89 S HA -0.204 4.265 4.470 -0.001 0.000 0.225 89 S C 1.804 176.408 174.600 0.007 0.000 1.030 89 S CA 1.466 59.684 58.200 0.030 0.000 0.999 89 S CB -0.027 63.155 63.200 -0.029 0.000 0.844 89 S HN 0.462 nan 8.310 nan 0.000 0.459 90 E N 0.287 120.493 120.200 0.010 0.000 2.072 90 E HA -0.130 4.219 4.350 -0.001 0.000 0.191 90 E C 2.065 178.656 176.600 -0.015 0.000 0.985 90 E CA 1.159 57.548 56.400 -0.018 0.000 0.801 90 E CB -0.263 29.433 29.700 -0.006 0.000 0.750 90 E HN 0.369 nan 8.360 nan 0.000 0.452 91 L N 0.756 121.980 121.223 0.003 0.000 1.994 91 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 91 L C 1.968 178.761 176.870 -0.129 0.000 1.071 91 L CA 2.096 56.893 54.840 -0.072 0.000 0.745 91 L CB -0.526 41.463 42.059 -0.117 0.000 0.892 91 L HN 0.090 nan 8.230 nan 0.000 0.431 92 H N -1.901 117.194 119.070 0.042 0.000 2.357 92 H HA -0.089 4.466 4.556 -0.001 0.000 0.301 92 H C 2.282 177.634 175.328 0.039 0.000 1.082 92 H CA 1.973 58.073 56.048 0.086 0.000 1.342 92 H CB -0.549 29.370 29.762 0.262 0.000 1.389 92 H HN 0.408 nan 8.280 nan 0.000 0.511 93 C N 0.322 119.606 119.300 -0.028 0.000 2.508 93 C HA -0.073 4.387 4.460 -0.001 0.000 0.280 93 C C 2.252 177.187 174.990 -0.090 0.000 1.262 93 C CA 0.895 59.703 59.018 -0.351 0.000 1.706 93 C CB -0.250 26.974 27.740 -0.861 0.000 2.078 93 C HN 0.620 nan 8.230 nan 0.000 0.480 94 D N 0.336 120.694 120.400 -0.069 0.000 2.137 94 D HA -0.078 4.562 4.640 -0.001 0.000 0.202 94 D C 2.088 178.405 176.300 0.027 0.000 0.970 94 D CA 1.068 55.068 54.000 0.001 0.000 0.837 94 D CB -0.382 40.409 40.800 -0.015 0.000 0.981 94 D HN 0.518 nan 8.370 nan 0.000 0.475 95 K N 0.192 120.596 120.400 0.006 0.000 2.099 95 K HA 0.113 4.433 4.320 -0.001 0.000 0.203 95 K C 1.988 178.602 176.600 0.023 0.000 1.047 95 K CA 0.262 56.553 56.287 0.007 0.000 0.963 95 K CB 0.207 32.695 32.500 -0.019 0.000 0.759 95 K HN 0.010 nan 8.250 nan 0.000 0.451 96 L N 0.153 121.388 121.223 0.019 0.000 2.477 96 L HA 0.186 4.526 4.340 -0.001 0.000 0.220 96 L C 0.058 177.036 176.870 0.181 0.000 1.106 96 L CA -0.115 54.757 54.840 0.053 0.000 0.851 96 L CB 0.145 42.173 42.059 -0.052 0.000 0.994 96 L HN 0.124 nan 8.230 nan 0.000 0.462 97 R N 0.020 120.652 120.500 0.220 0.000 3.267 97 R HA -0.124 4.215 4.340 -0.001 0.000 0.254 97 R C -0.931 175.609 176.300 0.401 0.000 0.993 97 R CA 0.166 56.463 56.100 0.329 0.000 0.670 97 R CB -2.265 28.174 30.300 0.231 0.000 1.125 97 R HN 0.002 nan 8.270 nan 0.000 0.434 98 V N 1.280 121.391 119.914 0.327 0.000 2.461 98 V HA 0.099 4.218 4.120 -0.001 0.000 0.275 98 V C 0.730 176.972 176.094 0.247 0.000 1.047 98 V CA -0.421 61.918 62.300 0.064 0.000 0.955 98 V CB 1.401 33.053 31.823 -0.286 0.000 0.988 98 V HN 0.306 nan 8.190 nan 0.000 0.471 99 D N 7.259 127.775 120.400 0.194 0.000 2.533 99 D HA 0.060 4.699 4.640 -0.001 0.000 0.236 99 D C -1.436 174.981 176.300 0.195 0.000 1.137 99 D CA -0.399 53.686 54.000 0.142 0.000 0.867 99 D CB 0.827 41.709 40.800 0.136 0.000 1.170 99 D HN 0.343 nan 8.370 nan 0.000 0.474 100 P HA -0.227 nan 4.420 nan 0.000 0.218 100 P C 1.322 178.782 177.300 0.266 0.000 1.154 100 P CA 0.738 64.044 63.100 0.343 0.000 0.872 100 P CB 0.219 32.020 31.700 0.170 0.000 0.790 101 V N -0.112 119.884 119.914 0.137 0.000 2.490 101 V HA -0.231 3.889 4.120 -0.001 0.000 0.250 101 V C 2.020 178.157 176.094 0.071 0.000 1.061 101 V CA 1.827 64.184 62.300 0.095 0.000 1.064 101 V CB -1.173 30.689 31.823 0.065 0.000 0.670 101 V HN 0.188 nan 8.190 nan 0.000 0.461 102 N N -0.321 118.395 118.700 0.026 0.000 2.364 102 N HA -0.098 4.641 4.740 -0.001 0.000 0.183 102 N C 1.555 176.961 175.510 -0.174 0.000 1.022 102 N CA 1.224 54.216 53.050 -0.097 0.000 0.883 102 N CB -0.290 38.073 38.487 -0.207 0.000 0.965 102 N HN 0.478 nan 8.380 nan 0.000 0.438 103 F N 1.316 121.244 119.950 -0.037 0.000 2.293 103 F HA 0.045 4.572 4.527 -0.001 0.000 0.297 103 F C 2.363 178.139 175.800 -0.040 0.000 1.089 103 F CA 0.710 58.673 58.000 -0.061 0.000 1.377 103 F CB -0.062 38.895 39.000 -0.073 0.000 1.051 103 F HN -0.040 nan 8.300 nan 0.000 0.511 104 K N 0.756 121.248 120.400 0.152 0.000 2.103 104 K HA -0.105 4.214 4.320 -0.001 0.000 0.204 104 K C 1.943 178.580 176.600 0.063 0.000 1.052 104 K CA 1.070 57.415 56.287 0.096 0.000 0.945 104 K CB -0.188 32.359 32.500 0.078 0.000 0.722 104 K HN 0.282 nan 8.250 nan 0.000 0.443 105 L N 0.894 122.106 121.223 -0.018 0.000 2.056 105 L HA -0.167 4.173 4.340 -0.001 0.000 0.207 105 L C 2.512 179.376 176.870 -0.010 0.000 1.078 105 L CA 0.359 55.133 54.840 -0.110 0.000 0.749 105 L CB -0.506 41.306 42.059 -0.411 0.000 0.901 105 L HN 0.221 nan 8.230 nan 0.000 0.433 106 L N -0.168 121.039 121.223 -0.026 0.000 1.989 106 L HA -0.198 4.141 4.340 -0.001 0.000 0.211 106 L C 2.652 179.524 176.870 0.004 0.000 1.071 106 L CA 1.886 56.714 54.840 -0.021 0.000 0.749 106 L CB -0.688 41.338 42.059 -0.055 0.000 0.890 106 L HN 0.080 nan 8.230 nan 0.000 0.431 107 S N -1.274 114.444 115.700 0.029 0.000 2.380 107 S HA -0.333 4.136 4.470 -0.001 0.000 0.229 107 S C 1.964 176.631 174.600 0.111 0.000 1.043 107 S CA 1.699 59.921 58.200 0.037 0.000 1.038 107 S CB -0.819 62.420 63.200 0.064 0.000 0.872 107 S HN 0.766 nan 8.310 nan 0.000 0.456 108 H N -0.505 118.587 119.070 0.037 0.000 2.357 108 H HA -0.079 4.477 4.556 -0.000 0.000 0.301 108 H C 2.062 177.422 175.328 0.053 0.000 1.082 108 H CA 1.425 57.512 56.048 0.066 0.000 1.342 108 H CB -0.166 29.654 29.762 0.096 0.000 1.389 108 H HN 0.409 nan 8.280 nan 0.000 0.511 109 C N 0.711 119.984 119.300 -0.045 0.000 2.425 109 C HA -0.118 4.342 4.460 -0.001 0.000 0.277 109 C C 2.794 177.739 174.990 -0.074 0.000 1.280 109 C CA 0.651 59.594 59.018 -0.126 0.000 1.744 109 C CB -1.017 26.678 27.740 -0.075 0.000 1.989 109 C HN 0.583 nan 8.230 nan 0.000 0.491 110 L N 0.274 121.471 121.223 -0.043 0.000 2.027 110 L HA -0.051 4.289 4.340 -0.001 0.000 0.206 110 L C 2.257 179.090 176.870 -0.062 0.000 1.074 110 L CA 1.844 56.648 54.840 -0.061 0.000 0.745 110 L CB -0.882 41.128 42.059 -0.080 0.000 0.898 110 L HN 0.099 nan 8.230 nan 0.000 0.433 111 L N -0.872 120.351 121.223 -0.001 0.000 2.013 111 L HA -0.209 4.130 4.340 -0.001 0.000 0.212 111 L C 2.630 179.384 176.870 -0.193 0.000 1.073 111 L CA 1.592 56.417 54.840 -0.025 0.000 0.753 111 L CB -1.365 40.767 42.059 0.121 0.000 0.890 111 L HN 0.124 nan 8.230 nan 0.000 0.432 112 V N -0.457 119.419 119.914 -0.063 0.000 2.332 112 V HA -0.304 3.816 4.120 -0.001 0.000 0.248 112 V C 2.636 178.641 176.094 -0.148 0.000 1.055 112 V CA 2.160 64.404 62.300 -0.092 0.000 1.038 112 V CB -1.015 30.772 31.823 -0.060 0.000 0.651 112 V HN 0.717 nan 8.190 nan 0.000 0.450 113 T N -2.368 112.114 114.554 -0.119 0.000 2.985 113 T HA -0.056 4.293 4.350 -0.001 0.000 0.266 113 T C 1.824 176.500 174.700 -0.040 0.000 1.076 113 T CA 0.797 62.874 62.100 -0.038 0.000 1.135 113 T CB -0.170 68.687 68.868 -0.018 0.000 0.890 113 T HN 0.202 nan 8.240 nan 0.000 0.480 114 L N 1.754 122.834 121.223 -0.239 0.000 2.056 114 L HA 0.326 4.666 4.340 -0.001 0.000 0.207 114 L C 3.078 179.597 176.870 -0.586 0.000 1.078 114 L CA 1.574 56.191 54.840 -0.371 0.000 0.749 114 L CB -1.429 40.374 42.059 -0.427 0.000 0.901 114 L HN 0.419 nan 8.230 nan 0.000 0.433 115 A N -0.823 121.469 122.820 -0.881 0.000 1.908 115 A HA -0.203 4.116 4.320 -0.001 0.000 0.218 115 A C 2.414 179.857 177.584 -0.236 0.000 1.181 115 A CA 1.975 53.634 52.037 -0.631 0.000 0.627 115 A CB -0.906 17.890 19.000 -0.341 0.000 0.818 115 A HN 0.436 nan 8.150 nan 0.000 0.445 116 A N -2.022 120.679 122.820 -0.199 0.000 1.968 116 A HA -0.087 4.232 4.320 -0.001 0.000 0.217 116 A C 2.018 179.455 177.584 -0.246 0.000 1.169 116 A CA 1.312 53.238 52.037 -0.185 0.000 0.638 116 A CB -0.660 18.220 19.000 -0.201 0.000 0.812 116 A HN 0.691 nan 8.150 nan 0.000 0.446 117 H N -1.355 117.627 119.070 -0.147 0.000 2.486 117 H HA 0.258 4.814 4.556 -0.001 0.000 0.287 117 H C 0.178 175.454 175.328 -0.088 0.000 1.010 117 H CA 0.771 56.751 56.048 -0.114 0.000 1.324 117 H CB 0.325 30.007 29.762 -0.132 0.000 1.446 117 H HN 0.309 nan 8.280 nan 0.000 0.537 118 L N 2.442 123.671 121.223 0.009 0.000 2.960 118 L HA 0.171 4.510 4.340 -0.001 0.000 0.274 118 L C -1.604 175.309 176.870 0.072 0.000 1.327 118 L CA -1.183 53.681 54.840 0.040 0.000 0.860 118 L CB 1.217 43.314 42.059 0.062 0.000 1.239 118 L HN -0.006 nan 8.230 nan 0.000 0.551 119 P HA -0.237 nan 4.420 nan 0.000 0.216 119 P C 1.440 178.811 177.300 0.117 0.000 1.153 119 P CA 1.639 64.786 63.100 0.078 0.000 0.858 119 P CB 0.455 32.172 31.700 0.028 0.000 0.789 120 A N -0.157 122.714 122.820 0.085 0.000 1.969 120 A HA -0.146 4.174 4.320 -0.001 0.000 0.218 120 A C 2.058 179.703 177.584 0.101 0.000 1.169 120 A CA 1.545 53.629 52.037 0.079 0.000 0.635 120 A CB -0.927 18.105 19.000 0.054 0.000 0.810 120 A HN 0.106 nan 8.150 nan 0.000 0.445 121 E N -1.658 118.622 120.200 0.133 0.000 2.385 121 E HA 0.147 4.497 4.350 -0.001 0.000 0.194 121 E C -0.121 176.608 176.600 0.215 0.000 1.013 121 E CA 0.012 56.502 56.400 0.151 0.000 0.866 121 E CB -0.065 29.728 29.700 0.154 0.000 0.832 121 E HN 0.486 nan 8.360 nan 0.000 0.500 122 F N 1.652 121.635 119.950 0.056 0.000 2.573 122 F HA 0.201 4.728 4.527 -0.001 0.000 0.349 122 F C 0.172 176.020 175.800 0.081 0.000 1.213 122 F CA -0.055 57.986 58.000 0.068 0.000 1.300 122 F CB -0.071 38.955 39.000 0.044 0.000 1.661 122 F HN -0.298 nan 8.300 nan 0.000 0.616 123 T N 4.304 118.832 114.554 -0.043 0.000 2.904 123 T HA 0.127 4.476 4.350 -0.001 0.000 0.290 123 T C -1.319 173.308 174.700 -0.123 0.000 1.018 123 T CA -1.153 60.921 62.100 -0.044 0.000 1.075 123 T CB 1.516 70.377 68.868 -0.010 0.000 0.986 123 T HN 0.197 nan 8.240 nan 0.000 0.523 124 P HA -0.091 nan 4.420 nan 0.000 0.216 124 P C 1.105 178.333 177.300 -0.121 0.000 1.150 124 P CA 0.897 63.950 63.100 -0.079 0.000 0.843 124 P CB 0.093 31.765 31.700 -0.048 0.000 0.787 125 A N -0.535 122.233 122.820 -0.087 0.000 1.930 125 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 125 A C 2.228 179.765 177.584 -0.078 0.000 1.175 125 A CA 2.006 54.000 52.037 -0.072 0.000 0.627 125 A CB -1.691 17.285 19.000 -0.040 0.000 0.815 125 A HN 0.196 nan 8.150 nan 0.000 0.443 126 V N -2.780 117.069 119.914 -0.110 0.000 2.591 126 V HA -0.167 3.952 4.120 -0.001 0.000 0.249 126 V C 2.233 178.220 176.094 -0.177 0.000 1.053 126 V CA 2.177 64.420 62.300 -0.095 0.000 1.068 126 V CB -1.449 30.338 31.823 -0.060 0.000 0.689 126 V HN 0.751 nan 8.190 nan 0.000 0.462 127 H N 1.140 119.881 119.070 -0.549 0.000 2.352 127 H HA -0.144 4.412 4.556 -0.001 0.000 0.299 127 H C 2.262 177.487 175.328 -0.171 0.000 1.097 127 H CA 1.671 57.384 56.048 -0.559 0.000 1.311 127 H CB 0.035 29.444 29.762 -0.589 0.000 1.377 127 H HN 0.532 nan 8.280 nan 0.000 0.504 128 A N 0.134 122.888 122.820 -0.111 0.000 1.898 128 A HA -0.142 4.177 4.320 -0.001 0.000 0.216 128 A C 2.594 180.178 177.584 -0.001 0.000 1.181 128 A CA 1.585 53.568 52.037 -0.091 0.000 0.620 128 A CB -0.653 18.280 19.000 -0.112 0.000 0.819 128 A HN 0.500 nan 8.150 nan 0.000 0.442 129 S N -0.213 115.493 115.700 0.010 0.000 2.368 129 S HA -0.083 4.386 4.470 -0.001 0.000 0.225 129 S C 1.838 176.489 174.600 0.085 0.000 1.030 129 S CA 1.326 59.551 58.200 0.043 0.000 0.999 129 S CB -0.412 62.811 63.200 0.039 0.000 0.844 129 S HN 0.491 nan 8.310 nan 0.000 0.459 130 L N 0.982 122.276 121.223 0.118 0.000 2.141 130 L HA -0.140 4.199 4.340 -0.001 0.000 0.209 130 L C 2.257 179.235 176.870 0.180 0.000 1.094 130 L CA 1.323 56.274 54.840 0.184 0.000 0.763 130 L CB -0.340 41.877 42.059 0.265 0.000 0.908 130 L HN 0.269 nan 8.230 nan 0.000 0.437 131 D N -0.233 120.273 120.400 0.177 0.000 2.144 131 D HA -0.194 4.446 4.640 -0.001 0.000 0.200 131 D C 2.142 178.507 176.300 0.107 0.000 0.978 131 D CA 1.188 55.281 54.000 0.156 0.000 0.833 131 D CB 0.233 41.123 40.800 0.150 0.000 0.961 131 D HN 0.120 nan 8.370 nan 0.000 0.470 132 K N -0.303 120.150 120.400 0.088 0.000 2.057 132 K HA -0.095 4.225 4.320 -0.001 0.000 0.207 132 K C 2.136 178.790 176.600 0.091 0.000 1.049 132 K CA 0.994 57.328 56.287 0.078 0.000 0.931 132 K CB -0.094 32.448 32.500 0.071 0.000 0.714 132 K HN 0.071 nan 8.250 nan 0.000 0.440 133 V N 1.557 121.537 119.914 0.110 0.000 2.295 133 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 133 V C 2.214 178.413 176.094 0.175 0.000 1.049 133 V CA 1.391 63.768 62.300 0.128 0.000 1.024 133 V CB -0.415 31.500 31.823 0.154 0.000 0.648 133 V HN 0.204 nan 8.190 nan 0.000 0.447 134 L N 0.529 121.864 121.223 0.187 0.000 2.042 134 L HA -0.165 4.175 4.340 -0.001 0.000 0.210 134 L C 2.560 179.483 176.870 0.087 0.000 1.076 134 L CA 2.352 57.277 54.840 0.140 0.000 0.749 134 L CB -1.406 40.702 42.059 0.080 0.000 0.893 134 L HN 0.328 nan 8.230 nan 0.000 0.432 135 A N -1.893 120.973 122.820 0.077 0.000 1.930 135 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 135 A C 2.419 180.023 177.584 0.033 0.000 1.175 135 A CA 1.792 53.859 52.037 0.050 0.000 0.627 135 A CB -0.570 18.462 19.000 0.052 0.000 0.815 135 A HN 0.475 nan 8.150 nan 0.000 0.443 136 S N -0.350 115.380 115.700 0.050 0.000 2.371 136 S HA -0.092 4.378 4.470 -0.001 0.000 0.224 136 S C 1.840 176.450 174.600 0.017 0.000 1.029 136 S CA 1.248 59.471 58.200 0.037 0.000 0.978 136 S CB -0.449 62.780 63.200 0.049 0.000 0.833 136 S HN 0.311 nan 8.310 nan 0.000 0.466 137 V N 2.073 122.007 119.914 0.032 0.000 2.343 137 V HA -0.162 3.957 4.120 -0.001 0.000 0.247 137 V C 2.484 178.459 176.094 -0.199 0.000 1.051 137 V CA 1.896 64.172 62.300 -0.040 0.000 1.036 137 V CB -0.934 30.902 31.823 0.021 0.000 0.654 137 V HN 0.438 nan 8.190 nan 0.000 0.451 138 S N 0.549 116.153 115.700 -0.159 0.000 2.359 138 S HA -0.238 4.231 4.470 -0.001 0.000 0.224 138 S C 2.178 176.625 174.600 -0.254 0.000 1.035 138 S CA 2.112 60.157 58.200 -0.258 0.000 1.018 138 S CB -0.651 62.503 63.200 -0.076 0.000 0.876 138 S HN 0.871 nan 8.310 nan 0.000 0.448 139 T N 0.586 115.068 114.554 -0.120 0.000 2.833 139 T HA -0.024 4.326 4.350 -0.001 0.000 0.269 139 T C 1.772 176.407 174.700 -0.110 0.000 1.054 139 T CA 1.176 63.225 62.100 -0.086 0.000 1.135 139 T CB -0.732 68.120 68.868 -0.026 0.000 0.869 139 T HN 0.193 nan 8.240 nan 0.000 0.466 140 V N 1.105 120.954 119.914 -0.109 0.000 2.323 140 V HA -0.011 4.109 4.120 -0.001 0.000 0.244 140 V C 2.595 178.584 176.094 -0.176 0.000 1.041 140 V CA 1.113 63.363 62.300 -0.084 0.000 1.025 140 V CB -0.728 31.103 31.823 0.014 0.000 0.656 140 V HN 0.317 nan 8.190 nan 0.000 0.451 141 L N -0.156 120.853 121.223 -0.356 0.000 2.265 141 L HA -0.096 4.243 4.340 -0.001 0.000 0.215 141 L C 2.283 178.852 176.870 -0.501 0.000 1.117 141 L CA 1.918 56.459 54.840 -0.499 0.000 0.782 141 L CB -0.933 40.588 42.059 -0.897 0.000 0.914 141 L HN 0.294 nan 8.230 nan 0.000 0.441 142 T N -2.089 112.204 114.554 -0.433 0.000 3.081 142 T HA 0.000 4.350 4.350 -0.001 0.000 0.250 142 T C 1.988 176.636 174.700 -0.087 0.000 1.100 142 T CA 0.668 62.654 62.100 -0.190 0.000 1.038 142 T CB 0.104 68.902 68.868 -0.117 0.000 0.962 142 T HN 0.250 nan 8.240 nan 0.000 0.516 143 S N 1.892 117.526 115.700 -0.110 0.000 2.393 143 S HA -0.170 4.300 4.470 -0.001 0.000 0.234 143 S C 1.638 176.204 174.600 -0.056 0.000 1.064 143 S CA 1.349 59.513 58.200 -0.060 0.000 1.088 143 S CB -0.175 62.991 63.200 -0.057 0.000 0.939 143 S HN 0.508 nan 8.310 nan 0.000 0.448 144 K N 0.044 120.359 120.400 -0.142 0.000 2.630 144 K HA 0.037 4.357 4.320 -0.001 0.000 0.204 144 K C -0.092 176.425 176.600 -0.138 0.000 1.024 144 K CA 0.317 56.515 56.287 -0.149 0.000 1.157 144 K CB 0.007 32.390 32.500 -0.195 0.000 0.899 144 K HN 0.465 nan 8.250 nan 0.000 0.501 145 Y N -0.477 119.832 120.300 0.016 0.000 2.527 145 Y HA 0.237 4.786 4.550 -0.001 0.000 0.247 145 Y C 0.630 176.539 175.900 0.015 0.000 1.138 145 Y CA -0.442 57.672 58.100 0.023 0.000 1.228 145 Y CB 0.670 39.149 38.460 0.032 0.000 1.252 145 Y HN -0.017 nan 8.280 nan 0.000 0.531 146 R N 0.000 120.587 120.500 0.144 0.000 2.786 146 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 146 R CA 0.000 56.153 56.100 0.088 0.000 0.921 146 R CB 0.000 30.349 30.300 0.081 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535