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 2blx_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.644 176.600 0.074 0.000 0.988 1 K CA 0.000 56.284 56.287 -0.004 0.000 0.838 1 K CB 0.000 32.440 32.500 -0.101 0.000 1.064 2 V N 5.134 125.072 119.914 0.040 0.000 2.333 2 V HA 0.414 4.528 4.120 -0.010 0.000 0.274 2 V C -0.269 175.879 176.094 0.091 0.000 1.028 2 V CA -0.537 61.844 62.300 0.134 0.000 0.851 2 V CB 0.268 32.160 31.823 0.114 0.000 1.000 2 V HN 0.533 nan 8.190 nan 0.000 0.456 3 F N 2.704 122.691 119.950 0.062 0.000 2.418 3 F HA 0.536 5.066 4.527 0.005 0.000 0.341 3 F C 1.359 177.143 175.800 -0.026 0.000 1.120 3 F CA 0.418 58.402 58.000 -0.026 0.000 1.232 3 F CB 0.732 39.651 39.000 -0.135 0.000 1.175 3 F HN 0.562 nan 8.300 nan 0.000 0.569 4 G N 1.977 110.837 108.800 0.100 0.000 2.569 4 G HA2 0.146 4.100 3.960 -0.010 0.000 0.249 4 G HA3 0.146 4.100 3.960 -0.010 0.000 0.249 4 G C 0.877 175.696 174.900 -0.134 0.000 1.216 4 G CA -0.536 44.595 45.100 0.052 0.000 0.845 4 G HN 0.792 nan 8.290 nan 0.000 0.568 5 R N -0.035 120.395 120.500 -0.116 0.000 2.080 5 R HA -0.127 4.207 4.340 -0.010 0.000 0.236 5 R C 2.366 178.579 176.300 -0.146 0.000 1.137 5 R CA 2.146 58.099 56.100 -0.245 0.000 0.943 5 R CB -0.632 29.770 30.300 0.170 0.000 0.846 5 R HN 0.546 nan 8.270 nan 0.000 0.431 6 c N 0.541 119.125 118.600 -0.027 0.000 2.450 6 c HA 0.005 4.569 4.570 -0.010 0.000 0.279 6 c C 2.493 176.579 174.090 -0.006 0.000 1.335 6 c CA 0.476 56.802 56.329 -0.005 0.000 1.749 6 c CB -0.713 41.807 42.510 0.017 0.000 1.963 6 c HN 0.643 nan 8.230 nan 0.000 0.501 7 E N 0.732 120.942 120.200 0.015 0.000 2.051 7 E HA -0.246 4.098 4.350 -0.010 0.000 0.192 7 E C 2.046 178.727 176.600 0.135 0.000 0.991 7 E CA 1.168 57.623 56.400 0.092 0.000 0.799 7 E CB -0.165 29.609 29.700 0.123 0.000 0.748 7 E HN 0.508 nan 8.360 nan 0.000 0.449 8 L N 0.806 122.026 121.223 -0.005 0.000 2.056 8 L HA -0.051 4.283 4.340 -0.010 0.000 0.207 8 L C 2.271 179.014 176.870 -0.212 0.000 1.078 8 L CA 2.051 56.711 54.840 -0.300 0.000 0.749 8 L CB -0.735 40.952 42.059 -0.620 0.000 0.901 8 L HN 0.166 nan 8.230 nan 0.000 0.433 9 A N -0.262 122.477 122.820 -0.134 0.000 1.892 9 A HA -0.227 4.087 4.320 -0.010 0.000 0.218 9 A C 2.464 180.025 177.584 -0.038 0.000 1.188 9 A CA 2.268 54.272 52.037 -0.056 0.000 0.631 9 A CB -1.295 17.704 19.000 -0.002 0.000 0.822 9 A HN 0.585 nan 8.150 nan 0.000 0.447 10 A N -0.468 122.339 122.820 -0.021 0.000 1.898 10 A HA 0.192 4.506 4.320 -0.010 0.000 0.216 10 A C 2.513 180.081 177.584 -0.026 0.000 1.181 10 A CA 2.101 54.130 52.037 -0.013 0.000 0.620 10 A CB -0.996 18.006 19.000 0.004 0.000 0.819 10 A HN 1.100 nan 8.150 nan 0.000 0.442 11 A N -0.551 122.263 122.820 -0.009 0.000 1.898 11 A HA -0.102 4.212 4.320 -0.010 0.000 0.216 11 A C 2.259 179.850 177.584 0.012 0.000 1.181 11 A CA 1.771 53.816 52.037 0.015 0.000 0.620 11 A CB -0.539 18.501 19.000 0.066 0.000 0.819 11 A HN 0.521 nan 8.150 nan 0.000 0.442 12 M N -0.839 118.715 119.600 -0.077 0.000 2.117 12 M HA -0.168 4.306 4.480 -0.010 0.000 0.262 12 M C 2.292 178.535 176.300 -0.095 0.000 1.065 12 M CA 2.083 57.312 55.300 -0.119 0.000 1.114 12 M CB -0.288 32.206 32.600 -0.177 0.000 1.361 12 M HN 0.486 nan 8.290 nan 0.000 0.408 13 K N 0.533 120.894 120.400 -0.066 0.000 2.057 13 K HA -0.195 4.119 4.320 -0.010 0.000 0.206 13 K C 2.118 178.677 176.600 -0.070 0.000 1.050 13 K CA 1.396 57.653 56.287 -0.049 0.000 0.935 13 K CB -0.111 32.374 32.500 -0.024 0.000 0.715 13 K HN 0.167 nan 8.250 nan 0.000 0.439 14 R N -0.242 120.193 120.500 -0.108 0.000 2.120 14 R HA -0.148 4.186 4.340 -0.010 0.000 0.234 14 R C 1.136 177.290 176.300 -0.243 0.000 1.123 14 R CA 1.817 57.807 56.100 -0.183 0.000 0.975 14 R CB -0.193 29.960 30.300 -0.245 0.000 0.866 14 R HN 0.412 nan 8.270 nan 0.000 0.446 15 H N -1.401 117.606 119.070 -0.105 0.000 2.539 15 H HA 0.204 4.753 4.556 -0.012 0.000 0.267 15 H C 0.793 176.028 175.328 -0.154 0.000 0.982 15 H CA 0.561 56.529 56.048 -0.133 0.000 1.146 15 H CB 0.782 30.439 29.762 -0.175 0.000 1.382 15 H HN 0.553 nan 8.280 nan 0.000 0.577 16 G N 0.827 109.601 108.800 -0.043 0.000 2.160 16 G HA2 -0.297 3.657 3.960 -0.010 0.000 0.244 16 G HA3 -0.297 3.657 3.960 -0.010 0.000 0.244 16 G C 0.881 175.733 174.900 -0.080 0.000 1.022 16 G CA 0.496 45.577 45.100 -0.031 0.000 0.741 16 G HN 0.381 nan 8.290 nan 0.000 0.508 17 L N 1.319 122.410 121.223 -0.221 0.000 2.270 17 L HA 0.245 4.579 4.340 -0.010 0.000 0.210 17 L C 1.456 178.190 176.870 -0.227 0.000 1.104 17 L CA 1.148 55.702 54.840 -0.477 0.000 0.804 17 L CB -0.175 41.379 42.059 -0.841 0.000 0.937 17 L HN 0.469 nan 8.230 nan 0.000 0.450 18 D N -0.020 120.356 120.400 -0.039 0.000 2.434 18 D HA -0.097 4.537 4.640 -0.010 0.000 0.252 18 D C -0.017 176.393 176.300 0.183 0.000 1.185 18 D CA 0.268 54.340 54.000 0.120 0.000 0.886 18 D CB 0.201 41.051 40.800 0.083 0.000 1.148 18 D HN 0.258 nan 8.370 nan 0.000 0.483 19 N N 0.305 119.171 118.700 0.278 0.000 2.909 19 N HA -0.268 4.466 4.740 -0.010 0.000 0.242 19 N C -0.471 175.185 175.510 0.242 0.000 0.975 19 N CA 0.460 53.643 53.050 0.221 0.000 0.921 19 N CB -2.189 36.366 38.487 0.114 0.000 1.112 19 N HN 0.684 nan 8.380 nan 0.000 0.581 20 Y N 2.796 123.235 120.300 0.232 0.000 2.569 20 Y HA 0.060 4.604 4.550 -0.009 0.000 0.332 20 Y C 1.349 177.447 175.900 0.330 0.000 1.120 20 Y CA 0.482 58.698 58.100 0.193 0.000 1.416 20 Y CB 0.425 38.916 38.460 0.052 0.000 1.210 20 Y HN 0.039 nan 8.280 nan 0.000 0.528 21 R N 3.853 124.233 120.500 -0.199 0.000 3.758 21 R HA -0.216 4.118 4.340 -0.010 0.000 0.299 21 R C 0.965 177.289 176.300 0.039 0.000 1.182 21 R CA 0.993 57.094 56.100 0.002 0.000 0.809 21 R CB -2.159 28.278 30.300 0.228 0.000 1.249 21 R HN 1.412 nan 8.270 nan 0.000 0.497 22 G N -1.265 107.525 108.800 -0.016 0.000 2.159 22 G HA2 -0.365 3.589 3.960 -0.010 0.000 0.256 22 G HA3 -0.365 3.589 3.960 -0.010 0.000 0.256 22 G C -0.234 174.530 174.900 -0.227 0.000 0.977 22 G CA 0.483 45.499 45.100 -0.140 0.000 0.652 22 G HN 0.370 nan 8.290 nan 0.000 0.531 23 Y N 2.437 122.803 120.300 0.109 0.000 2.404 23 Y HA 0.523 5.067 4.550 -0.010 0.000 0.344 23 Y C 1.261 177.268 175.900 0.179 0.000 0.970 23 Y CA -0.263 57.855 58.100 0.031 0.000 1.180 23 Y CB 1.057 39.370 38.460 -0.246 0.000 1.138 23 Y HN 0.381 nan 8.280 nan 0.000 0.510 24 S N 2.363 118.190 115.700 0.213 0.000 2.576 24 S HA -0.036 4.428 4.470 -0.010 0.000 0.272 24 S C 1.212 176.001 174.600 0.315 0.000 1.352 24 S CA -0.723 57.613 58.200 0.225 0.000 1.021 24 S CB 0.723 64.015 63.200 0.153 0.000 0.887 24 S HN 0.755 nan 8.310 nan 0.000 0.542 25 L N 2.688 124.088 121.223 0.294 0.000 2.043 25 L HA 0.044 4.378 4.340 -0.010 0.000 0.212 25 L C 2.459 179.495 176.870 0.276 0.000 1.075 25 L CA 2.538 57.560 54.840 0.305 0.000 0.752 25 L CB -1.581 40.585 42.059 0.179 0.000 0.891 25 L HN 1.004 nan 8.230 nan 0.000 0.432 26 G N -0.960 107.982 108.800 0.237 0.000 2.450 26 G HA2 -0.307 3.647 3.960 -0.010 0.000 0.220 26 G HA3 -0.307 3.647 3.960 -0.010 0.000 0.220 26 G C 1.481 176.520 174.900 0.230 0.000 1.130 26 G CA 0.797 46.061 45.100 0.273 0.000 0.760 26 G HN 0.499 nan 8.290 nan 0.000 0.557 27 N N 0.236 119.039 118.700 0.172 0.000 2.104 27 N HA -0.133 4.601 4.740 -0.010 0.000 0.190 27 N C 1.981 177.406 175.510 -0.141 0.000 1.024 27 N CA 1.337 54.436 53.050 0.082 0.000 0.853 27 N CB -0.284 38.194 38.487 -0.014 0.000 1.008 27 N HN 0.606 nan 8.380 nan 0.000 0.424 28 W N 1.090 122.358 121.300 -0.053 0.000 2.409 28 W HA -0.023 4.631 4.660 -0.010 0.000 0.299 28 W C 2.389 178.801 176.519 -0.178 0.000 1.203 28 W CA 0.027 57.249 57.345 -0.205 0.000 1.298 28 W CB -0.698 28.641 29.460 -0.201 0.000 1.127 28 W HN -0.198 nan 8.180 nan 0.000 0.528 29 V N -0.310 119.675 119.914 0.119 0.000 2.343 29 V HA -0.345 3.769 4.120 -0.010 0.000 0.247 29 V C 2.176 178.172 176.094 -0.164 0.000 1.051 29 V CA 1.769 64.098 62.300 0.049 0.000 1.036 29 V CB -1.244 30.667 31.823 0.146 0.000 0.654 29 V HN 0.436 nan 8.190 nan 0.000 0.451 30 c N 0.379 118.757 118.600 -0.371 0.000 2.429 30 c HA -0.097 4.467 4.570 -0.010 0.000 0.277 30 c C 3.101 176.959 174.090 -0.386 0.000 1.262 30 c CA 0.823 56.636 56.329 -0.860 0.000 1.733 30 c CB -1.238 40.973 42.510 -0.497 0.000 2.010 30 c HN 0.586 nan 8.230 nan 0.000 0.483 31 A N 0.553 123.291 122.820 -0.137 0.000 1.883 31 A HA 0.018 4.332 4.320 -0.010 0.000 0.217 31 A C 2.507 180.005 177.584 -0.143 0.000 1.186 31 A CA 2.510 54.488 52.037 -0.098 0.000 0.624 31 A CB -1.300 17.521 19.000 -0.299 0.000 0.822 31 A HN 0.894 nan 8.150 nan 0.000 0.444 32 A N -0.246 122.492 122.820 -0.136 0.000 1.933 32 A HA -0.162 4.152 4.320 -0.010 0.000 0.218 32 A C 2.053 179.540 177.584 -0.162 0.000 1.175 32 A CA 2.443 54.448 52.037 -0.053 0.000 0.628 32 A CB -0.430 18.611 19.000 0.069 0.000 0.814 32 A HN 0.512 nan 8.150 nan 0.000 0.444 33 K N -0.523 119.599 120.400 -0.463 0.000 2.009 33 K HA -0.127 4.187 4.320 -0.010 0.000 0.210 33 K C 1.260 177.379 176.600 -0.802 0.000 1.049 33 K CA 1.998 57.611 56.287 -1.124 0.000 0.929 33 K CB -0.629 30.854 32.500 -1.696 0.000 0.714 33 K HN 0.364 nan 8.250 nan 0.000 0.440 34 F N 1.092 120.847 119.950 -0.324 0.000 2.615 34 F HA 0.138 4.661 4.527 -0.008 0.000 0.297 34 F C 2.029 177.773 175.800 -0.094 0.000 1.124 34 F CA 0.501 58.391 58.000 -0.184 0.000 1.451 34 F CB -0.005 38.906 39.000 -0.148 0.000 1.103 34 F HN 0.087 nan 8.300 nan 0.000 0.569 35 E N -0.335 119.897 120.200 0.052 0.000 2.086 35 E HA -0.056 4.289 4.350 -0.010 0.000 0.190 35 E C 1.934 178.557 176.600 0.038 0.000 0.975 35 E CA 1.576 58.024 56.400 0.080 0.000 0.813 35 E CB -0.196 29.569 29.700 0.110 0.000 0.768 35 E HN 0.409 nan 8.360 nan 0.000 0.457 36 S N -0.912 114.777 115.700 -0.018 0.000 2.744 36 S HA 0.086 4.550 4.470 -0.010 0.000 0.265 36 S C 0.509 175.080 174.600 -0.048 0.000 1.065 36 S CA 0.097 58.296 58.200 -0.002 0.000 1.191 36 S CB 0.243 63.471 63.200 0.046 0.000 1.150 36 S HN 0.035 nan 8.310 nan 0.000 0.646 37 N N 1.213 119.798 118.700 -0.191 0.000 2.725 37 N HA -0.216 4.518 4.740 -0.010 0.000 0.249 37 N C -0.484 174.921 175.510 -0.175 0.000 1.103 37 N CA 0.962 53.815 53.050 -0.328 0.000 0.707 37 N CB -2.228 36.158 38.487 -0.168 0.000 1.043 37 N HN 0.591 nan 8.380 nan 0.000 0.553 38 F N -3.927 116.003 119.950 -0.034 0.000 2.884 38 F HA -0.260 4.260 4.527 -0.012 0.000 0.294 38 F C 0.743 176.608 175.800 0.108 0.000 0.723 38 F CA 0.638 58.650 58.000 0.020 0.000 1.294 38 F CB -2.161 36.877 39.000 0.064 0.000 1.551 38 F HN 0.392 nan 8.300 nan 0.000 0.363 39 N N 0.923 119.756 118.700 0.222 0.000 2.457 39 N HA 0.321 5.055 4.740 -0.010 0.000 0.250 39 N C 1.162 176.769 175.510 0.162 0.000 0.982 39 N CA 0.581 53.739 53.050 0.180 0.000 0.941 39 N CB 1.210 39.761 38.487 0.107 0.000 1.120 39 N HN 0.205 nan 8.380 nan 0.000 0.505 40 T N 0.820 115.492 114.554 0.197 0.000 2.929 40 T HA -0.138 4.206 4.350 -0.010 0.000 0.271 40 T C 0.974 175.749 174.700 0.126 0.000 1.085 40 T CA 1.213 63.411 62.100 0.163 0.000 1.125 40 T CB -0.117 68.868 68.868 0.195 0.000 0.874 40 T HN 0.589 nan 8.240 nan 0.000 0.494 41 Q N 0.869 120.734 119.800 0.109 0.000 2.403 41 Q HA 0.444 4.779 4.340 -0.010 0.000 0.203 41 Q C 0.842 176.889 176.000 0.078 0.000 0.932 41 Q CA -0.153 55.705 55.803 0.092 0.000 0.945 41 Q CB 0.056 28.838 28.738 0.074 0.000 1.045 41 Q HN 0.711 nan 8.270 nan 0.000 0.511 42 A N 1.887 124.751 122.820 0.073 0.000 2.546 42 A HA 0.232 4.546 4.320 -0.010 0.000 0.243 42 A C 0.417 178.005 177.584 0.007 0.000 1.063 42 A CA 0.380 52.442 52.037 0.041 0.000 0.757 42 A CB 0.084 19.110 19.000 0.043 0.000 0.991 42 A HN 0.235 nan 8.150 nan 0.000 0.503 43 T N 0.383 114.908 114.554 -0.048 0.000 2.912 43 T HA 0.695 5.039 4.350 -0.010 0.000 0.299 43 T C -0.885 173.728 174.700 -0.145 0.000 1.052 43 T CA -0.955 61.040 62.100 -0.174 0.000 0.996 43 T CB 1.344 70.087 68.868 -0.209 0.000 1.070 43 T HN 0.637 nan 8.240 nan 0.000 0.465 44 N N 0.330 118.916 118.700 -0.189 0.000 2.369 44 N HA 0.547 5.281 4.740 -0.010 0.000 0.287 44 N C -1.321 174.115 175.510 -0.122 0.000 1.067 44 N CA -0.905 52.079 53.050 -0.110 0.000 0.888 44 N CB 2.149 40.604 38.487 -0.053 0.000 1.616 44 N HN 0.589 nan 8.380 nan 0.000 0.482 45 R N 1.259 121.709 120.500 -0.082 0.000 2.438 45 R HA 0.325 4.659 4.340 -0.010 0.000 0.287 45 R C -0.704 175.574 176.300 -0.036 0.000 1.077 45 R CA -0.064 55.999 56.100 -0.062 0.000 1.034 45 R CB 0.097 30.371 30.300 -0.043 0.000 0.993 45 R HN 0.613 nan 8.270 nan 0.000 0.459 46 N N 0.002 118.685 118.700 -0.029 0.000 2.476 46 N HA 0.111 4.845 4.740 -0.010 0.000 0.275 46 N C 0.740 176.241 175.510 -0.015 0.000 1.190 46 N CA -0.043 52.999 53.050 -0.013 0.000 0.977 46 N CB 1.220 39.703 38.487 -0.006 0.000 1.200 46 N HN 0.761 nan 8.380 nan 0.000 0.515 47 T N -2.080 112.469 114.554 -0.008 0.000 2.699 47 T HA -0.255 4.089 4.350 -0.010 0.000 0.268 47 T C 1.177 175.867 174.700 -0.016 0.000 1.036 47 T CA 1.726 63.821 62.100 -0.008 0.000 1.147 47 T CB -0.453 68.414 68.868 -0.001 0.000 0.862 47 T HN 0.721 nan 8.240 nan 0.000 0.446 48 D N 1.231 121.617 120.400 -0.022 0.000 2.363 48 D HA 0.204 4.838 4.640 -0.010 0.000 0.226 48 D C 1.691 177.963 176.300 -0.046 0.000 1.020 48 D CA 0.764 54.742 54.000 -0.036 0.000 0.892 48 D CB -0.840 39.932 40.800 -0.048 0.000 0.900 48 D HN 0.744 nan 8.370 nan 0.000 0.531 49 G N -0.011 108.767 108.800 -0.037 0.000 2.195 49 G HA2 -0.299 3.655 3.960 -0.010 0.000 0.246 49 G HA3 -0.299 3.655 3.960 -0.010 0.000 0.246 49 G C 0.488 175.368 174.900 -0.035 0.000 0.984 49 G CA 0.484 45.563 45.100 -0.034 0.000 0.633 49 G HN 0.840 nan 8.290 nan 0.000 0.525 50 S N -0.418 115.254 115.700 -0.048 0.000 2.608 50 S HA 0.708 5.172 4.470 -0.010 0.000 0.261 50 S C 0.079 174.673 174.600 -0.010 0.000 1.314 50 S CA 0.833 59.013 58.200 -0.033 0.000 0.992 50 S CB 1.862 65.017 63.200 -0.075 0.000 0.935 50 S HN 0.765 nan 8.310 nan 0.000 0.564 51 T N 1.117 115.689 114.554 0.030 0.000 2.909 51 T HA 0.477 4.821 4.350 -0.010 0.000 0.299 51 T C -1.645 172.994 174.700 -0.102 0.000 1.073 51 T CA -0.762 61.279 62.100 -0.098 0.000 0.999 51 T CB 1.475 70.225 68.868 -0.197 0.000 1.098 51 T HN 0.653 nan 8.240 nan 0.000 0.477 52 D N 1.314 121.585 120.400 -0.215 0.000 2.163 52 D HA 0.440 5.074 4.640 -0.010 0.000 0.248 52 D C -1.008 175.118 176.300 -0.289 0.000 1.035 52 D CA -0.121 53.834 54.000 -0.075 0.000 0.872 52 D CB 1.464 42.273 40.800 0.014 0.000 1.183 52 D HN 0.419 nan 8.370 nan 0.000 0.445 53 Y N 0.025 120.380 120.300 0.092 0.000 2.425 53 Y HA 0.505 5.048 4.550 -0.012 0.000 0.344 53 Y C 1.044 176.994 175.900 0.083 0.000 0.969 53 Y CA -0.348 57.798 58.100 0.078 0.000 1.052 53 Y CB 2.239 40.740 38.460 0.070 0.000 1.215 53 Y HN 0.677 nan 8.280 nan 0.000 0.451 54 G N 1.764 110.681 108.800 0.195 0.000 2.698 54 G HA2 -0.274 3.680 3.960 -0.010 0.000 0.225 54 G HA3 -0.274 3.680 3.960 -0.010 0.000 0.225 54 G C 0.498 175.464 174.900 0.111 0.000 1.345 54 G CA -0.156 45.032 45.100 0.147 0.000 0.871 54 G HN 0.809 nan 8.290 nan 0.000 0.540 55 I N -0.190 120.427 120.570 0.079 0.000 2.567 55 I HA 0.030 4.194 4.170 -0.010 0.000 0.257 55 I C 1.889 178.032 176.117 0.043 0.000 1.184 55 I CA 1.332 62.663 61.300 0.052 0.000 1.451 55 I CB -0.112 37.880 38.000 -0.013 0.000 1.089 55 I HN 0.347 nan 8.210 nan 0.000 0.441 56 L N 0.149 121.418 121.223 0.076 0.000 3.014 56 L HA 0.199 4.533 4.340 -0.010 0.000 0.263 56 L C -0.012 177.060 176.870 0.337 0.000 1.207 56 L CA -0.173 54.746 54.840 0.131 0.000 1.017 56 L CB 0.343 42.445 42.059 0.071 0.000 1.360 56 L HN 0.143 nan 8.230 nan 0.000 0.560 57 Q N 1.139 121.079 119.800 0.233 0.000 2.443 57 Q HA -0.182 4.152 4.340 -0.010 0.000 0.337 57 Q C -0.156 175.999 176.000 0.259 0.000 1.401 57 Q CA 0.984 56.919 55.803 0.220 0.000 0.943 57 Q CB -1.581 27.273 28.738 0.193 0.000 1.177 57 Q HN 0.510 nan 8.270 nan 0.000 0.394 58 I N 1.182 121.913 120.570 0.268 0.000 2.496 58 I HA 0.047 4.211 4.170 -0.010 0.000 0.285 58 I C 1.081 177.399 176.117 0.335 0.000 1.080 58 I CA -0.162 61.284 61.300 0.244 0.000 1.404 58 I CB 0.570 38.685 38.000 0.191 0.000 1.403 58 I HN 0.094 nan 8.210 nan 0.000 0.539 59 N N 3.813 122.746 118.700 0.387 0.000 2.455 59 N HA 0.057 4.791 4.740 -0.010 0.000 0.280 59 N C 0.884 176.593 175.510 0.332 0.000 1.055 59 N CA -0.202 53.054 53.050 0.344 0.000 0.961 59 N CB 1.401 40.076 38.487 0.313 0.000 1.121 59 N HN 0.608 nan 8.380 nan 0.000 0.476 60 S N 3.030 118.875 115.700 0.242 0.000 2.555 60 S HA -0.099 4.365 4.470 -0.010 0.000 0.230 60 S C 1.708 176.255 174.600 -0.088 0.000 0.978 60 S CA 0.326 58.598 58.200 0.120 0.000 0.934 60 S CB -0.010 63.303 63.200 0.188 0.000 0.766 60 S HN 0.605 nan 8.310 nan 0.000 0.533 61 R N 0.587 120.955 120.500 -0.219 0.000 2.096 61 R HA -0.003 4.331 4.340 -0.010 0.000 0.235 61 R C 1.063 176.810 176.300 -0.920 0.000 1.127 61 R CA 1.901 57.620 56.100 -0.634 0.000 0.968 61 R CB -0.542 29.273 30.300 -0.808 0.000 0.861 61 R HN 0.696 nan 8.270 nan 0.000 0.440 62 W N -3.754 117.349 121.300 -0.327 0.000 3.097 62 W HA 0.265 4.919 4.660 -0.011 0.000 0.245 62 W C 1.203 177.297 176.519 -0.709 0.000 1.120 62 W CA -0.640 56.278 57.345 -0.712 0.000 1.468 62 W CB -0.154 28.483 29.460 -1.372 0.000 0.851 62 W HN -0.031 nan 8.180 nan 0.000 0.692 63 W N 0.037 121.437 121.300 0.167 0.000 2.901 63 W HA 0.298 4.952 4.660 -0.010 0.000 0.281 63 W C 0.612 177.156 176.519 0.042 0.000 1.167 63 W CA -0.098 57.313 57.345 0.110 0.000 1.506 63 W CB 0.202 29.722 29.460 0.100 0.000 0.985 63 W HN -0.295 nan 8.180 nan 0.000 0.590 64 c N -0.942 117.760 118.600 0.171 0.000 3.241 64 c HA 0.644 5.208 4.570 -0.010 0.000 0.312 64 c C -0.739 173.337 174.090 -0.022 0.000 1.350 64 c CA -1.335 55.027 56.329 0.054 0.000 1.415 64 c CB 1.003 43.515 42.510 0.004 0.000 1.770 64 c HN 0.138 nan 8.230 nan 0.000 0.466 65 N N 0.872 119.537 118.700 -0.059 0.000 2.425 65 N HA 0.478 5.212 4.740 -0.010 0.000 0.268 65 N C 0.132 175.575 175.510 -0.112 0.000 0.991 65 N CA -0.053 52.956 53.050 -0.069 0.000 0.931 65 N CB 1.011 39.468 38.487 -0.050 0.000 1.130 65 N HN 0.847 nan 8.380 nan 0.000 0.493 66 D N 2.182 122.529 120.400 -0.088 0.000 2.433 66 D HA 0.198 4.832 4.640 -0.010 0.000 0.211 66 D C 1.125 177.414 176.300 -0.019 0.000 1.114 66 D CA 0.188 54.144 54.000 -0.073 0.000 0.837 66 D CB -0.291 40.507 40.800 -0.004 0.000 0.984 66 D HN 0.676 nan 8.370 nan 0.000 0.505 67 G N 1.993 110.778 108.800 -0.025 0.000 2.184 67 G HA2 -0.384 3.570 3.960 -0.010 0.000 0.264 67 G HA3 -0.384 3.570 3.960 -0.010 0.000 0.264 67 G C 0.864 175.758 174.900 -0.009 0.000 0.975 67 G CA 0.518 45.609 45.100 -0.016 0.000 0.642 67 G HN 0.671 nan 8.290 nan 0.000 0.536 68 R N -1.171 119.327 120.500 -0.002 0.000 2.563 68 R HA 0.405 4.740 4.340 -0.010 0.000 0.443 68 R C -0.347 175.945 176.300 -0.012 0.000 0.956 68 R CA 0.255 56.354 56.100 -0.001 0.000 1.141 68 R CB -0.099 30.210 30.300 0.016 0.000 1.553 68 R HN 0.137 nan 8.270 nan 0.000 0.577 69 T N 3.121 117.657 114.554 -0.030 0.000 3.331 69 T HA 0.327 4.671 4.350 -0.010 0.000 0.381 69 T C -2.628 172.022 174.700 -0.084 0.000 1.656 69 T CA -1.488 60.576 62.100 -0.060 0.000 1.453 69 T CB 1.291 70.118 68.868 -0.070 0.000 1.066 69 T HN 0.065 nan 8.240 nan 0.000 0.655 70 P HA 0.240 nan 4.420 nan 0.000 0.264 70 P C 1.148 178.391 177.300 -0.095 0.000 1.193 70 P CA 0.839 63.898 63.100 -0.069 0.000 0.763 70 P CB 0.343 32.012 31.700 -0.052 0.000 0.810 71 G N 1.712 110.457 108.800 -0.092 0.000 2.159 71 G HA2 -0.241 3.713 3.960 -0.010 0.000 0.256 71 G HA3 -0.241 3.713 3.960 -0.010 0.000 0.256 71 G C 0.397 175.199 174.900 -0.162 0.000 0.977 71 G CA 0.366 45.403 45.100 -0.106 0.000 0.652 71 G HN 0.840 nan 8.290 nan 0.000 0.531 72 S N -0.323 115.265 115.700 -0.187 0.000 2.655 72 S HA 0.842 5.306 4.470 -0.010 0.000 0.265 72 S C 0.638 175.118 174.600 -0.200 0.000 1.240 72 S CA -0.595 57.438 58.200 -0.278 0.000 0.986 72 S CB 1.768 64.808 63.200 -0.267 0.000 0.985 72 S HN 0.474 nan 8.310 nan 0.000 0.562 73 R N 0.536 120.902 120.500 -0.223 0.000 2.705 73 R HA 0.487 4.821 4.340 -0.010 0.000 0.246 73 R C -0.636 175.606 176.300 -0.095 0.000 1.142 73 R CA -0.806 55.226 56.100 -0.113 0.000 1.114 73 R CB -0.151 30.124 30.300 -0.042 0.000 1.256 73 R HN 0.801 nan 8.270 nan 0.000 0.536 74 N N 0.816 119.487 118.700 -0.047 0.000 2.703 74 N HA 0.167 4.901 4.740 -0.010 0.000 0.283 74 N C 0.123 175.657 175.510 0.040 0.000 1.851 74 N CA -0.003 53.047 53.050 -0.001 0.000 0.826 74 N CB 0.046 38.529 38.487 -0.006 0.000 1.239 74 N HN 0.508 nan 8.380 nan 0.000 0.495 75 L N -0.701 120.553 121.223 0.051 0.000 2.291 75 L HA 0.021 4.355 4.340 -0.010 0.000 0.214 75 L C 1.341 178.345 176.870 0.223 0.000 1.120 75 L CA 0.726 55.630 54.840 0.107 0.000 0.799 75 L CB -0.049 42.011 42.059 0.002 0.000 0.925 75 L HN 0.438 nan 8.230 nan 0.000 0.446 76 c N -0.301 118.464 118.600 0.276 0.000 2.626 76 c HA 0.138 4.702 4.570 -0.010 0.000 0.266 76 c C 1.279 175.428 174.090 0.098 0.000 1.317 76 c CA -0.474 55.970 56.329 0.191 0.000 1.716 76 c CB -1.647 40.978 42.510 0.192 0.000 1.819 76 c HN 0.715 nan 8.230 nan 0.000 0.578 77 N N 1.107 119.854 118.700 0.079 0.000 2.727 77 N HA -0.193 4.541 4.740 -0.010 0.000 0.251 77 N C -0.627 174.896 175.510 0.022 0.000 1.040 77 N CA 1.078 54.152 53.050 0.039 0.000 0.712 77 N CB -1.329 37.179 38.487 0.034 0.000 0.912 77 N HN 0.767 nan 8.380 nan 0.000 0.545 78 I N -3.852 116.728 120.570 0.017 0.000 2.913 78 I HA 0.696 4.860 4.170 -0.010 0.000 0.302 78 I C -2.652 173.446 176.117 -0.033 0.000 1.246 78 I CA -2.301 58.995 61.300 -0.006 0.000 1.010 78 I CB 2.581 40.579 38.000 -0.004 0.000 1.259 78 I HN -0.218 nan 8.210 nan 0.000 0.434 79 P HA 0.131 nan 4.420 nan 0.000 0.271 79 P C 0.556 177.766 177.300 -0.150 0.000 1.216 79 P CA -0.139 62.907 63.100 -0.091 0.000 0.776 79 P CB 1.086 32.744 31.700 -0.070 0.000 0.881 80 c N 1.685 120.116 118.600 -0.282 0.000 2.411 80 c HA -0.136 4.428 4.570 -0.010 0.000 0.279 80 c C 2.928 176.765 174.090 -0.421 0.000 1.288 80 c CA 1.749 57.750 56.329 -0.547 0.000 1.764 80 c CB -1.929 39.823 42.510 -1.263 0.000 1.974 80 c HN 0.718 nan 8.230 nan 0.000 0.498 81 S N 1.905 117.454 115.700 -0.251 0.000 2.419 81 S HA -0.102 4.362 4.470 -0.010 0.000 0.233 81 S C 1.897 176.475 174.600 -0.038 0.000 1.016 81 S CA 1.297 59.447 58.200 -0.084 0.000 0.974 81 S CB -0.490 62.685 63.200 -0.040 0.000 0.786 81 S HN 0.651 nan 8.310 nan 0.000 0.492 82 A N 1.717 124.505 122.820 -0.054 0.000 2.070 82 A HA 0.192 4.506 4.320 -0.010 0.000 0.220 82 A C 2.080 179.660 177.584 -0.008 0.000 1.159 82 A CA 1.085 53.107 52.037 -0.025 0.000 0.656 82 A CB -0.742 18.240 19.000 -0.031 0.000 0.800 82 A HN 0.605 nan 8.150 nan 0.000 0.453 83 L N -0.821 120.400 121.223 -0.003 0.000 2.599 83 L HA 0.098 4.432 4.340 -0.010 0.000 0.230 83 L C 1.328 178.248 176.870 0.084 0.000 1.141 83 L CA 0.116 54.980 54.840 0.040 0.000 0.877 83 L CB -0.146 41.956 42.059 0.070 0.000 1.009 83 L HN 0.345 nan 8.230 nan 0.000 0.447 84 L N -1.880 119.393 121.223 0.083 0.000 2.693 84 L HA 0.165 4.499 4.340 -0.010 0.000 0.235 84 L C 1.340 178.260 176.870 0.084 0.000 1.127 84 L CA -0.145 54.758 54.840 0.104 0.000 0.914 84 L CB 0.263 42.394 42.059 0.120 0.000 1.193 84 L HN 0.078 nan 8.230 nan 0.000 0.502 85 S N 0.161 115.899 115.700 0.063 0.000 2.576 85 S HA -0.027 4.437 4.470 -0.010 0.000 0.272 85 S C 1.592 176.246 174.600 0.090 0.000 1.352 85 S CA 0.265 58.500 58.200 0.059 0.000 1.021 85 S CB 1.051 64.273 63.200 0.038 0.000 0.887 85 S HN 0.404 nan 8.310 nan 0.000 0.542 86 S N 1.638 117.386 115.700 0.079 0.000 2.447 86 S HA -0.080 4.384 4.470 -0.010 0.000 0.233 86 S C 0.496 175.194 174.600 0.165 0.000 1.006 86 S CA 0.676 58.935 58.200 0.099 0.000 0.957 86 S CB -0.350 62.860 63.200 0.016 0.000 0.773 86 S HN 0.799 nan 8.310 nan 0.000 0.507 87 D N 1.927 122.396 120.400 0.115 0.000 2.295 87 D HA 0.172 4.806 4.640 -0.010 0.000 0.248 87 D C 0.985 177.320 176.300 0.058 0.000 1.154 87 D CA -0.663 53.405 54.000 0.113 0.000 0.857 87 D CB 0.866 41.705 40.800 0.066 0.000 1.117 87 D HN 0.470 nan 8.370 nan 0.000 0.468 88 I N 0.977 121.563 120.570 0.026 0.000 3.735 88 I HA 0.014 4.178 4.170 -0.010 0.000 0.310 88 I C 1.133 177.056 176.117 -0.324 0.000 1.270 88 I CA -0.268 60.950 61.300 -0.135 0.000 1.207 88 I CB -0.142 37.727 38.000 -0.218 0.000 1.013 88 I HN 0.092 nan 8.210 nan 0.000 0.452 89 T N 1.983 116.317 114.554 -0.368 0.000 2.635 89 T HA -0.234 4.110 4.350 -0.010 0.000 0.267 89 T C 2.147 176.664 174.700 -0.304 0.000 1.040 89 T CA 2.226 64.025 62.100 -0.501 0.000 1.156 89 T CB -0.281 68.457 68.868 -0.217 0.000 0.863 89 T HN 0.651 nan 8.240 nan 0.000 0.430 90 A N 1.038 123.755 122.820 -0.173 0.000 1.902 90 A HA -0.075 4.239 4.320 -0.010 0.000 0.217 90 A C 2.639 180.148 177.584 -0.126 0.000 1.181 90 A CA 1.928 53.894 52.037 -0.117 0.000 0.623 90 A CB -0.849 18.112 19.000 -0.064 0.000 0.818 90 A HN 0.433 nan 8.150 nan 0.000 0.443 91 S N -0.535 115.086 115.700 -0.132 0.000 2.368 91 S HA -0.124 4.340 4.470 -0.010 0.000 0.225 91 S C 1.916 176.399 174.600 -0.195 0.000 1.030 91 S CA 1.443 59.574 58.200 -0.115 0.000 0.999 91 S CB -0.400 62.745 63.200 -0.092 0.000 0.844 91 S HN 0.348 nan 8.310 nan 0.000 0.459 92 V N 2.828 122.563 119.914 -0.299 0.000 2.307 92 V HA -0.156 3.958 4.120 -0.010 0.000 0.245 92 V C 2.155 178.026 176.094 -0.370 0.000 1.045 92 V CA 1.548 63.609 62.300 -0.397 0.000 1.024 92 V CB -0.769 30.768 31.823 -0.477 0.000 0.651 92 V HN 0.410 nan 8.190 nan 0.000 0.449 93 N N -0.520 118.006 118.700 -0.290 0.000 2.120 93 N HA -0.189 4.545 4.740 -0.010 0.000 0.188 93 N C 1.868 177.264 175.510 -0.190 0.000 1.024 93 N CA 1.812 54.725 53.050 -0.228 0.000 0.852 93 N CB -0.876 37.520 38.487 -0.152 0.000 1.003 93 N HN 0.554 nan 8.380 nan 0.000 0.424 94 c N 0.925 119.435 118.600 -0.151 0.000 2.446 94 c HA 0.138 4.702 4.570 -0.010 0.000 0.277 94 c C 2.759 176.728 174.090 -0.202 0.000 1.275 94 c CA 0.950 57.203 56.329 -0.127 0.000 1.727 94 c CB -1.238 41.236 42.510 -0.060 0.000 2.010 94 c HN 0.469 nan 8.230 nan 0.000 0.486 95 A N 0.322 123.045 122.820 -0.162 0.000 1.940 95 A HA -0.201 4.113 4.320 -0.010 0.000 0.219 95 A C 2.184 179.709 177.584 -0.099 0.000 1.176 95 A CA 1.888 53.907 52.037 -0.030 0.000 0.631 95 A CB -0.587 18.370 19.000 -0.071 0.000 0.814 95 A HN 0.766 nan 8.150 nan 0.000 0.446 96 K N -0.427 119.775 120.400 -0.329 0.000 2.063 96 K HA -0.183 4.131 4.320 -0.010 0.000 0.208 96 K C 2.212 178.770 176.600 -0.070 0.000 1.048 96 K CA 1.724 57.766 56.287 -0.409 0.000 0.928 96 K CB -0.144 31.931 32.500 -0.708 0.000 0.713 96 K HN 0.523 nan 8.250 nan 0.000 0.442 97 K N 1.223 121.560 120.400 -0.105 0.000 2.001 97 K HA -0.110 4.204 4.320 -0.010 0.000 0.208 97 K C 2.053 178.563 176.600 -0.150 0.000 1.048 97 K CA 1.223 57.481 56.287 -0.048 0.000 0.932 97 K CB -0.069 32.428 32.500 -0.006 0.000 0.715 97 K HN 0.027 nan 8.250 nan 0.000 0.437 98 I N 0.529 120.821 120.570 -0.463 0.000 2.163 98 I HA -0.271 3.893 4.170 -0.010 0.000 0.243 98 I C 2.286 178.265 176.117 -0.230 0.000 1.085 98 I CA 1.013 61.885 61.300 -0.712 0.000 1.347 98 I CB -0.257 37.103 38.000 -1.067 0.000 1.044 98 I HN 0.068 nan 8.210 nan 0.000 0.408 99 V N -0.142 119.800 119.914 0.047 0.000 2.970 99 V HA -0.158 3.956 4.120 -0.010 0.000 0.260 99 V C 2.008 178.200 176.094 0.163 0.000 1.100 99 V CA 1.836 64.246 62.300 0.183 0.000 1.122 99 V CB -0.104 31.971 31.823 0.419 0.000 0.721 99 V HN 0.367 nan 8.190 nan 0.000 0.483 100 S N -0.567 115.222 115.700 0.149 0.000 2.575 100 S HA -0.015 4.449 4.470 -0.010 0.000 0.215 100 S C 1.345 175.998 174.600 0.089 0.000 0.966 100 S CA 0.628 58.910 58.200 0.136 0.000 0.911 100 S CB -0.021 63.276 63.200 0.162 0.000 0.780 100 S HN 0.759 nan 8.310 nan 0.000 0.514 101 D N 0.799 121.239 120.400 0.067 0.000 2.347 101 D HA 0.127 4.761 4.640 -0.010 0.000 0.215 101 D C 1.459 177.778 176.300 0.031 0.000 0.976 101 D CA 1.103 55.145 54.000 0.069 0.000 0.884 101 D CB -0.002 40.864 40.800 0.109 0.000 0.915 101 D HN 0.421 nan 8.370 nan 0.000 0.526 102 G N -0.279 108.541 108.800 0.033 0.000 2.797 102 G HA2 -0.216 3.738 3.960 -0.010 0.000 0.195 102 G HA3 -0.216 3.738 3.960 -0.010 0.000 0.195 102 G C 0.950 175.870 174.900 0.032 0.000 1.026 102 G CA -0.060 45.056 45.100 0.026 0.000 0.759 102 G HN 0.173 nan 8.290 nan 0.000 0.475 103 N N 1.795 120.506 118.700 0.019 0.000 2.230 103 N HA 0.413 5.147 4.740 -0.010 0.000 0.202 103 N C 1.536 177.072 175.510 0.044 0.000 1.119 103 N CA 1.557 54.626 53.050 0.031 0.000 0.851 103 N CB 0.553 39.045 38.487 0.009 0.000 0.990 103 N HN 1.274 nan 8.380 nan 0.000 0.497 104 G N 1.650 110.477 108.800 0.046 0.000 2.582 104 G HA2 -0.358 3.596 3.960 -0.010 0.000 0.288 104 G HA3 -0.358 3.596 3.960 -0.010 0.000 0.288 104 G C 0.829 175.603 174.900 -0.209 0.000 1.247 104 G CA 0.388 45.504 45.100 0.026 0.000 0.972 104 G HN 0.258 nan 8.290 nan 0.000 0.557 105 M N 1.636 120.820 119.600 -0.695 0.000 2.659 105 M HA 0.032 4.506 4.480 -0.010 0.000 0.243 105 M C 2.012 178.152 176.300 -0.265 0.000 1.111 105 M CA 0.525 55.278 55.300 -0.910 0.000 1.070 105 M CB -0.366 30.756 32.600 -2.464 0.000 1.525 105 M HN 0.483 nan 8.290 nan 0.000 0.517 106 N N 1.113 119.831 118.700 0.029 0.000 2.443 106 N HA -0.094 4.640 4.740 -0.010 0.000 0.184 106 N C 1.667 177.252 175.510 0.125 0.000 1.037 106 N CA 1.120 54.327 53.050 0.262 0.000 0.896 106 N CB -0.066 38.559 38.487 0.229 0.000 0.959 106 N HN 0.363 nan 8.380 nan 0.000 0.442 107 A N 0.784 123.583 122.820 -0.036 0.000 1.978 107 A HA -0.135 4.179 4.320 -0.010 0.000 0.220 107 A C 0.776 178.200 177.584 -0.267 0.000 1.170 107 A CA 0.713 52.603 52.037 -0.245 0.000 0.636 107 A CB -0.332 18.323 19.000 -0.575 0.000 0.810 107 A HN 0.330 nan 8.150 nan 0.000 0.448 108 W N 0.083 121.387 121.300 0.007 0.000 2.367 108 W HA 0.356 5.010 4.660 -0.010 0.000 0.329 108 W C 1.108 177.710 176.519 0.138 0.000 1.066 108 W CA -0.629 56.753 57.345 0.062 0.000 1.435 108 W CB 0.872 30.346 29.460 0.023 0.000 1.296 108 W HN 0.086 nan 8.180 nan 0.000 0.401 109 V N 4.705 124.762 119.914 0.239 0.000 2.392 109 V HA -0.308 3.806 4.120 -0.010 0.000 0.249 109 V C 2.035 178.230 176.094 0.167 0.000 1.059 109 V CA 2.929 65.335 62.300 0.177 0.000 1.051 109 V CB -0.268 31.619 31.823 0.106 0.000 0.658 109 V HN 0.573 nan 8.190 nan 0.000 0.455 110 A N -1.240 121.697 122.820 0.196 0.000 1.969 110 A HA -0.241 4.073 4.320 -0.010 0.000 0.218 110 A C 1.913 179.576 177.584 0.132 0.000 1.169 110 A CA 1.707 53.821 52.037 0.129 0.000 0.635 110 A CB -0.982 18.111 19.000 0.157 0.000 0.810 110 A HN 0.877 nan 8.150 nan 0.000 0.445 111 W N 0.684 122.021 121.300 0.063 0.000 2.355 111 W HA -0.173 4.480 4.660 -0.011 0.000 0.309 111 W C 2.370 178.887 176.519 -0.003 0.000 1.206 111 W CA 1.975 59.316 57.345 -0.006 0.000 1.284 111 W CB -0.202 29.219 29.460 -0.066 0.000 1.145 111 W HN 0.289 nan 8.180 nan 0.000 0.502 112 R N 0.247 120.806 120.500 0.098 0.000 2.083 112 R HA -0.197 4.137 4.340 -0.010 0.000 0.237 112 R C 1.764 177.911 176.300 -0.254 0.000 1.137 112 R CA 2.014 58.020 56.100 -0.156 0.000 0.951 112 R CB -0.633 29.728 30.300 0.102 0.000 0.851 112 R HN 0.158 nan 8.270 nan 0.000 0.434 113 N N -0.082 118.530 118.700 -0.147 0.000 2.446 113 N HA -0.026 4.708 4.740 -0.010 0.000 0.179 113 N C 0.903 176.273 175.510 -0.234 0.000 1.054 113 N CA 0.844 53.798 53.050 -0.159 0.000 0.905 113 N CB 0.295 38.722 38.487 -0.100 0.000 0.973 113 N HN 0.309 nan 8.380 nan 0.000 0.448 114 R N -1.772 118.548 120.500 -0.300 0.000 2.517 114 R HA 0.324 4.658 4.340 -0.010 0.000 0.265 114 R C 0.799 176.933 176.300 -0.276 0.000 0.921 114 R CA 0.051 55.913 56.100 -0.397 0.000 1.054 114 R CB 0.586 30.428 30.300 -0.763 0.000 1.340 114 R HN 0.127 nan 8.270 nan 0.000 0.551 115 c N 0.255 118.644 118.600 -0.351 0.000 2.683 115 c HA 0.192 4.756 4.570 -0.010 0.000 0.491 115 c C 0.911 174.692 174.090 -0.514 0.000 1.342 115 c CA -0.449 55.684 56.329 -0.326 0.000 2.476 115 c CB 0.242 42.537 42.510 -0.359 0.000 3.150 115 c HN 0.231 nan 8.230 nan 0.000 0.551 116 K N 1.343 121.141 120.400 -1.003 0.000 2.472 116 K HA 0.332 4.646 4.320 -0.010 0.000 0.280 116 K C 1.121 177.508 176.600 -0.356 0.000 1.028 116 K CA 1.293 57.049 56.287 -0.885 0.000 1.045 116 K CB -0.137 31.648 32.500 -1.192 0.000 0.902 116 K HN 0.664 nan 8.250 nan 0.000 0.478 117 G N 2.446 111.140 108.800 -0.177 0.000 2.179 117 G HA2 -0.297 3.657 3.960 -0.010 0.000 0.260 117 G HA3 -0.297 3.657 3.960 -0.010 0.000 0.260 117 G C 0.175 175.043 174.900 -0.053 0.000 0.977 117 G CA 0.706 45.753 45.100 -0.087 0.000 0.641 117 G HN 0.861 nan 8.290 nan 0.000 0.533 118 T N -2.469 112.060 114.554 -0.042 0.000 2.923 118 T HA 0.556 4.900 4.350 -0.010 0.000 0.281 118 T C -0.083 174.653 174.700 0.060 0.000 0.995 118 T CA 0.241 62.350 62.100 0.015 0.000 0.985 118 T CB 2.002 70.899 68.868 0.048 0.000 1.114 118 T HN 0.086 nan 8.240 nan 0.000 0.548 119 D N 1.209 121.651 120.400 0.069 0.000 2.545 119 D HA 0.115 4.749 4.640 -0.010 0.000 0.227 119 D C 1.588 177.970 176.300 0.137 0.000 1.150 119 D CA -0.380 53.662 54.000 0.071 0.000 1.046 119 D CB -0.370 40.446 40.800 0.025 0.000 1.098 119 D HN 0.517 nan 8.370 nan 0.000 0.502 120 V N 1.243 121.276 119.914 0.199 0.000 2.759 120 V HA -0.139 3.975 4.120 -0.010 0.000 0.256 120 V C 1.958 178.246 176.094 0.324 0.000 1.080 120 V CA 0.990 63.504 62.300 0.356 0.000 1.101 120 V CB -0.422 31.587 31.823 0.310 0.000 0.698 120 V HN 0.415 nan 8.190 nan 0.000 0.477 121 Q N 1.067 120.973 119.800 0.177 0.000 2.291 121 Q HA -0.097 4.237 4.340 -0.010 0.000 0.205 121 Q C 2.195 178.242 176.000 0.077 0.000 0.970 121 Q CA 1.667 57.550 55.803 0.133 0.000 0.876 121 Q CB -0.257 28.531 28.738 0.084 0.000 0.935 121 Q HN 0.749 nan 8.270 nan 0.000 0.455 122 A N -0.156 122.662 122.820 -0.003 0.000 1.986 122 A HA -0.196 4.118 4.320 -0.010 0.000 0.220 122 A C 1.574 179.011 177.584 -0.246 0.000 1.171 122 A CA 1.324 53.260 52.037 -0.169 0.000 0.640 122 A CB -1.206 17.614 19.000 -0.301 0.000 0.811 122 A HN 0.575 nan 8.150 nan 0.000 0.451 123 W N 0.010 121.355 121.300 0.075 0.000 2.525 123 W HA 0.047 4.699 4.660 -0.012 0.000 0.259 123 W C 1.698 178.258 176.519 0.069 0.000 1.253 123 W CA 0.980 58.376 57.345 0.086 0.000 1.262 123 W CB -0.167 29.359 29.460 0.109 0.000 1.122 123 W HN 0.533 nan 8.180 nan 0.000 0.607 124 I N -2.488 118.200 120.570 0.197 0.000 4.025 124 I HA 0.343 4.507 4.170 -0.010 0.000 0.336 124 I C 0.996 177.151 176.117 0.063 0.000 1.390 124 I CA -0.581 60.796 61.300 0.128 0.000 1.099 124 I CB -0.295 37.782 38.000 0.128 0.000 1.049 124 I HN -0.328 nan 8.210 nan 0.000 0.394 125 R N 1.878 122.396 120.500 0.029 0.000 2.590 125 R HA 0.366 4.700 4.340 -0.010 0.000 0.274 125 R C 1.319 177.620 176.300 0.003 0.000 1.061 125 R CA 1.485 57.587 56.100 0.004 0.000 1.081 125 R CB 0.528 30.811 30.300 -0.028 0.000 0.984 125 R HN 0.527 nan 8.270 nan 0.000 0.448 126 G N 2.231 111.033 108.800 0.005 0.000 2.284 126 G HA2 -0.311 3.643 3.960 -0.010 0.000 0.247 126 G HA3 -0.311 3.643 3.960 -0.010 0.000 0.247 126 G C 0.056 174.963 174.900 0.013 0.000 1.012 126 G CA 0.133 45.236 45.100 0.005 0.000 0.618 126 G HN 0.681 nan 8.290 nan 0.000 0.521 127 c N 1.021 119.633 118.600 0.020 0.000 2.605 127 c HA 0.658 5.222 4.570 -0.010 0.000 0.404 127 c C 1.121 175.221 174.090 0.017 0.000 1.284 127 c CA -0.448 55.894 56.329 0.021 0.000 2.199 127 c CB 0.831 43.359 42.510 0.030 0.000 2.647 127 c HN 0.500 nan 8.230 nan 0.000 0.604 128 R N 2.327 122.835 120.500 0.013 0.000 2.280 128 R HA 0.653 4.987 4.340 -0.010 0.000 0.326 128 R C -0.896 175.410 176.300 0.008 0.000 1.080 128 R CA -0.062 56.044 56.100 0.010 0.000 1.002 128 R CB 0.107 30.411 30.300 0.007 0.000 1.136 128 R HN 0.685 nan 8.270 nan 0.000 0.509 129 L N 0.000 121.229 121.223 0.010 0.000 2.949 129 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 129 L CA 0.000 54.845 54.840 0.008 0.000 0.813 129 L CB 0.000 42.069 42.059 0.016 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502