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 2x0a_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 0.000 176.641 176.600 0.069 0.000 0.988 1 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 1 K CB 0.000 32.436 32.500 -0.107 0.000 1.064 2 V N 5.426 125.366 119.914 0.043 0.000 2.348 2 V HA 0.366 4.491 4.120 0.008 0.000 0.270 2 V C -0.161 175.998 176.094 0.110 0.000 1.037 2 V CA -0.434 61.948 62.300 0.136 0.000 0.872 2 V CB 0.032 31.924 31.823 0.115 0.000 1.002 2 V HN 0.547 nan 8.190 nan 0.000 0.464 3 F N 2.934 122.934 119.950 0.083 0.000 2.459 3 F HA 0.492 5.019 4.527 0.000 0.000 0.346 3 F C 1.398 177.193 175.800 -0.007 0.000 1.128 3 F CA 0.595 58.596 58.000 0.000 0.000 1.268 3 F CB 0.729 39.679 39.000 -0.084 0.000 1.161 3 F HN 0.560 nan 8.300 nan 0.000 0.583 4 G N 2.484 111.347 108.800 0.105 0.000 2.636 4 G HA2 0.115 4.080 3.960 0.008 0.000 0.246 4 G HA3 0.115 4.080 3.960 0.008 0.000 0.246 4 G C 0.873 175.683 174.900 -0.151 0.000 1.216 4 G CA -0.513 44.615 45.100 0.046 0.000 0.854 4 G HN 0.803 nan 8.290 nan 0.000 0.572 5 R N -0.116 120.284 120.500 -0.167 0.000 2.070 5 R HA -0.119 4.226 4.340 0.008 0.000 0.232 5 R C 2.473 178.648 176.300 -0.207 0.000 1.138 5 R CA 2.119 58.005 56.100 -0.357 0.000 0.936 5 R CB -0.697 29.645 30.300 0.071 0.000 0.839 5 R HN 0.550 nan 8.270 nan 0.000 0.429 6 c N 0.742 119.306 118.600 -0.059 0.000 2.435 6 c HA -0.031 4.544 4.570 0.008 0.000 0.279 6 c C 2.525 176.602 174.090 -0.021 0.000 1.321 6 c CA 0.704 57.018 56.329 -0.026 0.000 1.752 6 c CB -0.836 41.676 42.510 0.004 0.000 1.959 6 c HN 0.654 nan 8.230 nan 0.000 0.500 7 E N 0.638 120.840 120.200 0.004 0.000 2.058 7 E HA -0.258 4.097 4.350 0.008 0.000 0.194 7 E C 2.035 178.714 176.600 0.132 0.000 0.997 7 E CA 1.245 57.699 56.400 0.091 0.000 0.801 7 E CB -0.182 29.596 29.700 0.129 0.000 0.746 7 E HN 0.524 nan 8.360 nan 0.000 0.450 8 L N 0.676 121.892 121.223 -0.012 0.000 2.093 8 L HA -0.032 4.313 4.340 0.008 0.000 0.208 8 L C 2.245 178.978 176.870 -0.229 0.000 1.085 8 L CA 1.990 56.642 54.840 -0.314 0.000 0.755 8 L CB -0.648 41.050 42.059 -0.603 0.000 0.904 8 L HN 0.168 nan 8.230 nan 0.000 0.435 9 A N -0.261 122.465 122.820 -0.155 0.000 1.883 9 A HA -0.188 4.136 4.320 0.008 0.000 0.217 9 A C 2.467 180.022 177.584 -0.049 0.000 1.186 9 A CA 2.075 54.068 52.037 -0.073 0.000 0.624 9 A CB -1.268 17.722 19.000 -0.018 0.000 0.822 9 A HN 0.567 nan 8.150 nan 0.000 0.444 10 A N -0.376 122.426 122.820 -0.030 0.000 1.933 10 A HA 0.161 4.486 4.320 0.008 0.000 0.218 10 A C 2.495 180.062 177.584 -0.028 0.000 1.175 10 A CA 2.153 54.180 52.037 -0.018 0.000 0.628 10 A CB -0.958 18.043 19.000 0.002 0.000 0.814 10 A HN 1.076 nan 8.150 nan 0.000 0.444 11 A N -0.671 122.139 122.820 -0.016 0.000 1.898 11 A HA -0.064 4.261 4.320 0.008 0.000 0.216 11 A C 2.250 179.836 177.584 0.003 0.000 1.181 11 A CA 1.703 53.746 52.037 0.011 0.000 0.620 11 A CB -0.507 18.518 19.000 0.042 0.000 0.819 11 A HN 0.514 nan 8.150 nan 0.000 0.442 12 M N -0.781 118.764 119.600 -0.092 0.000 2.117 12 M HA -0.152 4.333 4.480 0.008 0.000 0.262 12 M C 2.273 178.509 176.300 -0.108 0.000 1.065 12 M CA 2.007 57.225 55.300 -0.136 0.000 1.114 12 M CB -0.261 32.222 32.600 -0.195 0.000 1.361 12 M HN 0.487 nan 8.290 nan 0.000 0.408 13 K N 0.576 120.932 120.400 -0.074 0.000 2.057 13 K HA -0.202 4.123 4.320 0.008 0.000 0.206 13 K C 2.116 178.673 176.600 -0.072 0.000 1.050 13 K CA 1.436 57.690 56.287 -0.055 0.000 0.935 13 K CB -0.119 32.364 32.500 -0.028 0.000 0.715 13 K HN 0.169 nan 8.250 nan 0.000 0.439 14 R N -0.225 120.214 120.500 -0.103 0.000 2.105 14 R HA -0.160 4.185 4.340 0.008 0.000 0.239 14 R C 1.291 177.455 176.300 -0.226 0.000 1.135 14 R CA 1.911 57.908 56.100 -0.171 0.000 0.967 14 R CB -0.241 29.919 30.300 -0.233 0.000 0.861 14 R HN 0.418 nan 8.270 nan 0.000 0.442 15 H N -1.465 117.536 119.070 -0.116 0.000 2.547 15 H HA 0.174 4.734 4.556 0.007 0.000 0.266 15 H C 0.817 176.039 175.328 -0.177 0.000 0.988 15 H CA 0.573 56.532 56.048 -0.149 0.000 1.147 15 H CB 0.682 30.328 29.762 -0.193 0.000 1.365 15 H HN 0.591 nan 8.280 nan 0.000 0.589 16 G N 0.557 109.322 108.800 -0.059 0.000 2.137 16 G HA2 -0.286 3.679 3.960 0.008 0.000 0.237 16 G HA3 -0.286 3.679 3.960 0.008 0.000 0.237 16 G C 0.867 175.708 174.900 -0.097 0.000 1.002 16 G CA 0.420 45.493 45.100 -0.046 0.000 0.702 16 G HN 0.345 nan 8.290 nan 0.000 0.515 17 L N 1.548 122.626 121.223 -0.241 0.000 2.341 17 L HA 0.239 4.584 4.340 0.008 0.000 0.214 17 L C 1.446 178.183 176.870 -0.222 0.000 1.115 17 L CA 1.111 55.656 54.840 -0.491 0.000 0.820 17 L CB -0.185 41.336 42.059 -0.897 0.000 0.944 17 L HN 0.492 nan 8.230 nan 0.000 0.452 18 D N -0.230 120.141 120.400 -0.048 0.000 2.412 18 D HA -0.094 4.551 4.640 0.008 0.000 0.257 18 D C 0.153 176.556 176.300 0.171 0.000 1.217 18 D CA 0.391 54.456 54.000 0.108 0.000 0.897 18 D CB -0.147 40.695 40.800 0.070 0.000 1.132 18 D HN 0.447 nan 8.370 nan 0.000 0.493 19 N N -0.338 118.520 118.700 0.264 0.000 2.909 19 N HA -0.286 4.458 4.740 0.008 0.000 0.242 19 N C -0.627 175.024 175.510 0.235 0.000 0.975 19 N CA 0.350 53.527 53.050 0.211 0.000 0.921 19 N CB -1.802 36.749 38.487 0.108 0.000 1.112 19 N HN 0.589 nan 8.380 nan 0.000 0.581 20 Y N 2.373 122.805 120.300 0.221 0.000 2.632 20 Y HA 0.035 4.593 4.550 0.012 0.000 0.329 20 Y C 1.154 177.249 175.900 0.325 0.000 1.174 20 Y CA 0.367 58.578 58.100 0.185 0.000 1.469 20 Y CB 0.392 38.877 38.460 0.041 0.000 1.242 20 Y HN 0.013 nan 8.280 nan 0.000 0.540 21 R N 3.797 124.158 120.500 -0.231 0.000 3.758 21 R HA -0.222 4.123 4.340 0.008 0.000 0.299 21 R C 0.998 177.323 176.300 0.042 0.000 1.182 21 R CA 1.036 57.123 56.100 -0.021 0.000 0.809 21 R CB -2.159 28.268 30.300 0.211 0.000 1.249 21 R HN 1.420 nan 8.270 nan 0.000 0.497 22 G N -1.343 107.449 108.800 -0.013 0.000 2.159 22 G HA2 -0.368 3.597 3.960 0.008 0.000 0.256 22 G HA3 -0.368 3.597 3.960 0.008 0.000 0.256 22 G C -0.210 174.548 174.900 -0.237 0.000 0.977 22 G CA 0.475 45.490 45.100 -0.140 0.000 0.652 22 G HN 0.381 nan 8.290 nan 0.000 0.531 23 Y N 2.470 122.830 120.300 0.100 0.000 2.454 23 Y HA 0.507 5.062 4.550 0.009 0.000 0.345 23 Y C 1.311 177.316 175.900 0.176 0.000 0.970 23 Y CA -0.199 57.918 58.100 0.028 0.000 1.204 23 Y CB 0.941 39.243 38.460 -0.263 0.000 1.122 23 Y HN 0.381 nan 8.280 nan 0.000 0.514 24 S N 2.390 118.211 115.700 0.203 0.000 2.576 24 S HA -0.040 4.435 4.470 0.008 0.000 0.272 24 S C 1.177 175.958 174.600 0.301 0.000 1.352 24 S CA -0.743 57.587 58.200 0.217 0.000 1.021 24 S CB 0.743 64.030 63.200 0.145 0.000 0.887 24 S HN 0.757 nan 8.310 nan 0.000 0.542 25 L N 2.721 124.112 121.223 0.280 0.000 2.081 25 L HA 0.072 4.417 4.340 0.008 0.000 0.212 25 L C 2.405 179.437 176.870 0.270 0.000 1.080 25 L CA 2.435 57.457 54.840 0.304 0.000 0.754 25 L CB -1.548 40.614 42.059 0.172 0.000 0.893 25 L HN 1.002 nan 8.230 nan 0.000 0.433 26 G N -0.888 108.049 108.800 0.229 0.000 2.450 26 G HA2 -0.303 3.662 3.960 0.008 0.000 0.220 26 G HA3 -0.303 3.662 3.960 0.008 0.000 0.220 26 G C 1.487 176.508 174.900 0.202 0.000 1.130 26 G CA 0.772 46.028 45.100 0.259 0.000 0.760 26 G HN 0.486 nan 8.290 nan 0.000 0.557 27 N N 0.226 119.017 118.700 0.151 0.000 2.120 27 N HA -0.122 4.623 4.740 0.008 0.000 0.188 27 N C 1.972 177.372 175.510 -0.183 0.000 1.024 27 N CA 1.280 54.363 53.050 0.054 0.000 0.852 27 N CB -0.280 38.183 38.487 -0.040 0.000 1.003 27 N HN 0.603 nan 8.380 nan 0.000 0.424 28 W N 1.019 122.271 121.300 -0.080 0.000 2.418 28 W HA 0.001 4.668 4.660 0.011 0.000 0.292 28 W C 2.345 178.741 176.519 -0.205 0.000 1.213 28 W CA -0.028 57.178 57.345 -0.231 0.000 1.283 28 W CB -0.664 28.660 29.460 -0.227 0.000 1.119 28 W HN -0.198 nan 8.180 nan 0.000 0.542 29 V N -0.364 119.601 119.914 0.086 0.000 2.358 29 V HA -0.330 3.795 4.120 0.008 0.000 0.246 29 V C 2.192 178.154 176.094 -0.220 0.000 1.047 29 V CA 1.722 64.031 62.300 0.015 0.000 1.035 29 V CB -1.229 30.655 31.823 0.102 0.000 0.658 29 V HN 0.417 nan 8.190 nan 0.000 0.452 30 c N 0.473 118.779 118.600 -0.490 0.000 2.413 30 c HA -0.145 4.430 4.570 0.008 0.000 0.276 30 c C 3.092 176.890 174.090 -0.487 0.000 1.248 30 c CA 1.025 56.745 56.329 -1.016 0.000 1.742 30 c CB -1.205 40.928 42.510 -0.629 0.000 2.017 30 c HN 0.585 nan 8.230 nan 0.000 0.481 31 A N 0.277 122.977 122.820 -0.200 0.000 1.877 31 A HA 0.104 4.429 4.320 0.008 0.000 0.216 31 A C 2.482 179.967 177.584 -0.166 0.000 1.186 31 A CA 2.254 54.218 52.037 -0.123 0.000 0.620 31 A CB -1.218 17.592 19.000 -0.317 0.000 0.822 31 A HN 0.858 nan 8.150 nan 0.000 0.443 32 A N -0.151 122.574 122.820 -0.158 0.000 1.933 32 A HA -0.154 4.171 4.320 0.008 0.000 0.218 32 A C 2.052 179.512 177.584 -0.207 0.000 1.175 32 A CA 2.391 54.389 52.037 -0.065 0.000 0.628 32 A CB -0.412 18.639 19.000 0.084 0.000 0.814 32 A HN 0.481 nan 8.150 nan 0.000 0.444 33 K N -0.447 119.646 120.400 -0.512 0.000 2.009 33 K HA -0.122 4.203 4.320 0.008 0.000 0.210 33 K C 1.332 177.452 176.600 -0.801 0.000 1.049 33 K CA 2.000 57.591 56.287 -1.160 0.000 0.929 33 K CB -0.657 30.880 32.500 -1.604 0.000 0.714 33 K HN 0.371 nan 8.250 nan 0.000 0.440 34 F N 1.240 120.993 119.950 -0.328 0.000 2.367 34 F HA 0.091 4.623 4.527 0.009 0.000 0.298 34 F C 2.150 177.888 175.800 -0.102 0.000 1.094 34 F CA 0.702 58.592 58.000 -0.183 0.000 1.409 34 F CB -0.192 38.726 39.000 -0.138 0.000 1.064 34 F HN 0.083 nan 8.300 nan 0.000 0.528 35 E N -0.190 120.040 120.200 0.050 0.000 2.072 35 E HA -0.092 4.263 4.350 0.008 0.000 0.190 35 E C 1.896 178.516 176.600 0.035 0.000 0.982 35 E CA 1.698 58.144 56.400 0.077 0.000 0.803 35 E CB -0.275 29.489 29.700 0.107 0.000 0.755 35 E HN 0.434 nan 8.360 nan 0.000 0.453 36 S N -1.059 114.624 115.700 -0.029 0.000 2.817 36 S HA 0.093 4.568 4.470 0.008 0.000 0.262 36 S C 0.480 175.042 174.600 -0.063 0.000 1.051 36 S CA 0.068 58.261 58.200 -0.011 0.000 1.185 36 S CB 0.251 63.474 63.200 0.040 0.000 1.152 36 S HN 0.033 nan 8.310 nan 0.000 0.653 37 N N 1.226 119.794 118.700 -0.219 0.000 2.714 37 N HA -0.218 4.527 4.740 0.008 0.000 0.250 37 N C -0.457 174.913 175.510 -0.233 0.000 1.117 37 N CA 1.008 53.846 53.050 -0.353 0.000 0.719 37 N CB -2.225 36.167 38.487 -0.158 0.000 1.081 37 N HN 0.637 nan 8.380 nan 0.000 0.557 38 F N -3.756 116.181 119.950 -0.021 0.000 2.953 38 F HA -0.260 4.270 4.527 0.006 0.000 0.292 38 F C 0.753 176.622 175.800 0.115 0.000 0.747 38 F CA 0.603 58.621 58.000 0.029 0.000 1.222 38 F CB -2.177 36.869 39.000 0.076 0.000 1.457 38 F HN 0.357 nan 8.300 nan 0.000 0.383 39 N N 0.981 119.808 118.700 0.212 0.000 2.439 39 N HA 0.294 5.039 4.740 0.008 0.000 0.249 39 N C 1.187 176.796 175.510 0.165 0.000 1.003 39 N CA 0.585 53.743 53.050 0.179 0.000 0.942 39 N CB 1.218 39.769 38.487 0.106 0.000 1.115 39 N HN 0.218 nan 8.380 nan 0.000 0.505 40 T N 0.901 115.577 114.554 0.204 0.000 2.929 40 T HA -0.149 4.206 4.350 0.008 0.000 0.271 40 T C 1.004 175.783 174.700 0.131 0.000 1.085 40 T CA 1.234 63.438 62.100 0.173 0.000 1.125 40 T CB -0.107 68.887 68.868 0.209 0.000 0.874 40 T HN 0.591 nan 8.240 nan 0.000 0.494 41 Q N 0.870 120.739 119.800 0.113 0.000 2.403 41 Q HA 0.426 4.771 4.340 0.008 0.000 0.203 41 Q C 0.957 177.008 176.000 0.085 0.000 0.932 41 Q CA -0.022 55.839 55.803 0.097 0.000 0.945 41 Q CB 0.003 28.787 28.738 0.077 0.000 1.045 41 Q HN 0.715 nan 8.270 nan 0.000 0.511 42 A N 2.000 124.866 122.820 0.077 0.000 2.546 42 A HA 0.224 4.549 4.320 0.008 0.000 0.243 42 A C 0.429 178.021 177.584 0.014 0.000 1.063 42 A CA 0.387 52.451 52.037 0.044 0.000 0.757 42 A CB 0.064 19.090 19.000 0.044 0.000 0.991 42 A HN 0.237 nan 8.150 nan 0.000 0.503 43 T N 0.571 115.100 114.554 -0.042 0.000 2.909 43 T HA 0.702 5.057 4.350 0.008 0.000 0.299 43 T C -0.969 173.643 174.700 -0.147 0.000 1.073 43 T CA -1.069 60.927 62.100 -0.174 0.000 0.999 43 T CB 1.532 70.271 68.868 -0.214 0.000 1.098 43 T HN 0.594 nan 8.240 nan 0.000 0.477 44 N N 1.137 119.719 118.700 -0.197 0.000 2.425 44 N HA 0.342 5.087 4.740 0.008 0.000 0.289 44 N C -1.162 174.275 175.510 -0.120 0.000 1.074 44 N CA -0.772 52.211 53.050 -0.112 0.000 0.905 44 N CB 2.937 41.393 38.487 -0.051 0.000 1.586 44 N HN 0.616 nan 8.380 nan 0.000 0.490 45 R N 1.228 121.679 120.500 -0.081 0.000 2.543 45 R HA 0.211 4.556 4.340 0.008 0.000 0.277 45 R C -0.456 175.828 176.300 -0.027 0.000 1.074 45 R CA 0.191 56.258 56.100 -0.055 0.000 1.076 45 R CB 0.177 30.457 30.300 -0.033 0.000 0.993 45 R HN 0.550 nan 8.270 nan 0.000 0.459 46 N N -0.053 118.640 118.700 -0.012 0.000 2.472 46 N HA 0.140 4.885 4.740 0.008 0.000 0.289 46 N C 0.551 176.063 175.510 0.004 0.000 1.156 46 N CA -0.143 52.910 53.050 0.005 0.000 0.940 46 N CB 1.510 40.011 38.487 0.023 0.000 1.200 46 N HN 0.766 nan 8.380 nan 0.000 0.511 47 T N -2.417 112.142 114.554 0.009 0.000 2.803 47 T HA -0.230 4.125 4.350 0.008 0.000 0.269 47 T C 1.142 175.843 174.700 0.001 0.000 1.052 47 T CA 1.519 63.622 62.100 0.005 0.000 1.136 47 T CB -0.386 68.487 68.868 0.008 0.000 0.864 47 T HN 0.701 nan 8.240 nan 0.000 0.467 48 D N 1.140 121.542 120.400 0.003 0.000 2.363 48 D HA 0.194 4.839 4.640 0.008 0.000 0.226 48 D C 1.707 177.995 176.300 -0.019 0.000 1.020 48 D CA 0.768 54.764 54.000 -0.008 0.000 0.892 48 D CB -0.800 39.996 40.800 -0.006 0.000 0.900 48 D HN 0.687 nan 8.370 nan 0.000 0.531 49 G N -0.078 108.715 108.800 -0.012 0.000 2.213 49 G HA2 -0.285 3.680 3.960 0.008 0.000 0.236 49 G HA3 -0.285 3.680 3.960 0.008 0.000 0.236 49 G C 0.479 175.375 174.900 -0.007 0.000 0.991 49 G CA 0.432 45.525 45.100 -0.013 0.000 0.629 49 G HN 0.839 nan 8.290 nan 0.000 0.517 50 S N -0.333 115.362 115.700 -0.007 0.000 2.634 50 S HA 0.746 5.221 4.470 0.008 0.000 0.261 50 S C 0.043 174.660 174.600 0.030 0.000 1.271 50 S CA 0.780 58.990 58.200 0.016 0.000 0.985 50 S CB 1.956 65.160 63.200 0.006 0.000 0.968 50 S HN 0.733 nan 8.310 nan 0.000 0.568 51 T N 1.073 115.669 114.554 0.070 0.000 2.900 51 T HA 0.499 4.854 4.350 0.008 0.000 0.295 51 T C -1.621 173.036 174.700 -0.072 0.000 1.044 51 T CA -0.682 61.377 62.100 -0.069 0.000 0.995 51 T CB 1.508 70.271 68.868 -0.176 0.000 1.072 51 T HN 0.623 nan 8.240 nan 0.000 0.473 52 D N 1.125 121.405 120.400 -0.200 0.000 2.168 52 D HA 0.475 5.120 4.640 0.008 0.000 0.246 52 D C -1.038 175.093 176.300 -0.281 0.000 1.050 52 D CA 0.000 53.961 54.000 -0.066 0.000 0.857 52 D CB 1.087 41.896 40.800 0.014 0.000 1.169 52 D HN 0.413 nan 8.370 nan 0.000 0.453 53 Y N 0.268 120.629 120.300 0.102 0.000 2.391 53 Y HA 0.525 5.082 4.550 0.011 0.000 0.341 53 Y C 1.023 176.976 175.900 0.089 0.000 0.965 53 Y CA -0.386 57.765 58.100 0.086 0.000 1.067 53 Y CB 2.233 40.740 38.460 0.078 0.000 1.199 53 Y HN 0.634 nan 8.280 nan 0.000 0.450 54 G N 1.765 110.687 108.800 0.205 0.000 2.660 54 G HA2 -0.282 3.683 3.960 0.008 0.000 0.215 54 G HA3 -0.282 3.683 3.960 0.008 0.000 0.215 54 G C 0.390 175.361 174.900 0.117 0.000 1.345 54 G CA -0.132 45.062 45.100 0.156 0.000 0.877 54 G HN 0.807 nan 8.290 nan 0.000 0.549 55 I N -0.200 120.422 120.570 0.086 0.000 2.614 55 I HA 0.117 4.292 4.170 0.008 0.000 0.258 55 I C 1.879 178.023 176.117 0.046 0.000 1.189 55 I CA 1.355 62.689 61.300 0.057 0.000 1.462 55 I CB -0.116 37.878 38.000 -0.010 0.000 1.092 55 I HN 0.359 nan 8.210 nan 0.000 0.442 56 L N 0.198 121.471 121.223 0.084 0.000 3.014 56 L HA 0.228 4.573 4.340 0.008 0.000 0.263 56 L C -0.070 177.012 176.870 0.353 0.000 1.207 56 L CA -0.197 54.730 54.840 0.145 0.000 1.017 56 L CB 0.323 42.434 42.059 0.086 0.000 1.360 56 L HN 0.127 nan 8.230 nan 0.000 0.560 57 Q N 1.138 121.083 119.800 0.241 0.000 2.453 57 Q HA -0.170 4.175 4.340 0.008 0.000 0.330 57 Q C -0.257 175.898 176.000 0.258 0.000 1.417 57 Q CA 0.985 56.923 55.803 0.225 0.000 0.902 57 Q CB -1.594 27.264 28.738 0.201 0.000 1.154 57 Q HN 0.497 nan 8.270 nan 0.000 0.395 58 I N 1.095 121.827 120.570 0.269 0.000 2.441 58 I HA 0.098 4.273 4.170 0.008 0.000 0.287 58 I C 1.235 177.563 176.117 0.352 0.000 1.049 58 I CA -0.057 61.392 61.300 0.249 0.000 1.381 58 I CB 0.683 38.803 38.000 0.201 0.000 1.409 58 I HN 0.164 nan 8.210 nan 0.000 0.523 59 N N 3.715 122.664 118.700 0.415 0.000 2.518 59 N HA 0.041 4.786 4.740 0.008 0.000 0.283 59 N C 0.876 176.604 175.510 0.363 0.000 1.119 59 N CA -0.127 53.159 53.050 0.394 0.000 0.983 59 N CB 1.390 40.104 38.487 0.379 0.000 1.139 59 N HN 0.688 nan 8.380 nan 0.000 0.465 60 S N 2.701 118.566 115.700 0.274 0.000 2.562 60 S HA -0.035 4.440 4.470 0.008 0.000 0.221 60 S C 1.592 176.178 174.600 -0.022 0.000 0.975 60 S CA 0.100 58.395 58.200 0.157 0.000 0.918 60 S CB 0.155 63.492 63.200 0.228 0.000 0.772 60 S HN 0.622 nan 8.310 nan 0.000 0.531 61 R N 0.537 120.970 120.500 -0.112 0.000 2.093 61 R HA 0.195 4.540 4.340 0.008 0.000 0.224 61 R C 1.095 176.958 176.300 -0.729 0.000 1.101 61 R CA 1.264 57.093 56.100 -0.450 0.000 0.979 61 R CB -0.622 29.344 30.300 -0.556 0.000 0.877 61 R HN 0.612 nan 8.270 nan 0.000 0.441 62 W N -2.585 118.498 121.300 -0.361 0.000 2.777 62 W HA 0.253 4.916 4.660 0.006 0.000 0.260 62 W C 1.284 177.332 176.519 -0.784 0.000 1.194 62 W CA -0.407 56.466 57.345 -0.787 0.000 1.447 62 W CB -0.137 28.468 29.460 -1.425 0.000 1.009 62 W HN -0.003 nan 8.180 nan 0.000 0.613 63 W N -0.585 120.826 121.300 0.186 0.000 2.893 63 W HA 0.226 4.889 4.660 0.004 0.000 0.253 63 W C 0.745 177.293 176.519 0.049 0.000 1.171 63 W CA 0.101 57.515 57.345 0.114 0.000 1.480 63 W CB -0.276 29.243 29.460 0.099 0.000 0.963 63 W HN -0.339 nan 8.180 nan 0.000 0.637 64 c N -0.226 118.498 118.600 0.207 0.000 2.889 64 c HA 0.687 5.262 4.570 0.008 0.000 0.307 64 c C -0.470 173.610 174.090 -0.015 0.000 1.251 64 c CA -1.320 55.051 56.329 0.071 0.000 1.593 64 c CB 0.877 43.400 42.510 0.023 0.000 2.104 64 c HN 0.216 nan 8.230 nan 0.000 0.476 65 N N 0.932 119.598 118.700 -0.056 0.000 2.422 65 N HA 0.409 5.154 4.740 0.008 0.000 0.266 65 N C 0.209 175.650 175.510 -0.116 0.000 1.007 65 N CA -0.040 52.967 53.050 -0.071 0.000 0.941 65 N CB 0.923 39.378 38.487 -0.054 0.000 1.115 65 N HN 0.848 nan 8.380 nan 0.000 0.492 66 D N 2.414 122.758 120.400 -0.092 0.000 2.433 66 D HA 0.182 4.827 4.640 0.008 0.000 0.211 66 D C 1.087 177.372 176.300 -0.024 0.000 1.114 66 D CA 0.182 54.131 54.000 -0.086 0.000 0.837 66 D CB -0.376 40.410 40.800 -0.024 0.000 0.984 66 D HN 0.703 nan 8.370 nan 0.000 0.505 67 G N 2.022 110.804 108.800 -0.029 0.000 2.189 67 G HA2 -0.387 3.578 3.960 0.008 0.000 0.267 67 G HA3 -0.387 3.578 3.960 0.008 0.000 0.267 67 G C 0.917 175.811 174.900 -0.010 0.000 0.975 67 G CA 0.588 45.676 45.100 -0.020 0.000 0.644 67 G HN 0.660 nan 8.290 nan 0.000 0.537 68 R N -1.100 119.400 120.500 -0.000 0.000 2.549 68 R HA 0.363 4.708 4.340 0.008 0.000 0.399 68 R C -0.358 175.937 176.300 -0.008 0.000 0.964 68 R CA 0.251 56.353 56.100 0.002 0.000 1.173 68 R CB 0.153 30.465 30.300 0.021 0.000 1.535 68 R HN 0.182 nan 8.270 nan 0.000 0.551 69 T N 3.470 118.010 114.554 -0.024 0.000 2.772 69 T HA 0.382 4.737 4.350 0.008 0.000 0.288 69 T C -2.668 171.981 174.700 -0.084 0.000 0.994 69 T CA -1.692 60.380 62.100 -0.046 0.000 0.951 69 T CB 1.913 70.754 68.868 -0.045 0.000 0.933 69 T HN -0.007 nan 8.240 nan 0.000 0.447 70 P HA 0.240 nan 4.420 nan 0.000 0.264 70 P C 1.021 178.223 177.300 -0.163 0.000 1.193 70 P CA 0.669 63.707 63.100 -0.104 0.000 0.763 70 P CB 0.258 31.907 31.700 -0.086 0.000 0.810 71 G N 1.865 110.564 108.800 -0.169 0.000 2.160 71 G HA2 -0.267 3.698 3.960 0.008 0.000 0.251 71 G HA3 -0.267 3.698 3.960 0.008 0.000 0.251 71 G C 0.454 175.164 174.900 -0.316 0.000 1.008 71 G CA 0.170 45.128 45.100 -0.236 0.000 0.724 71 G HN 0.751 nan 8.290 nan 0.000 0.514 72 S N -0.386 115.168 115.700 -0.243 0.000 2.537 72 S HA 0.426 4.901 4.470 0.008 0.000 0.286 72 S C 1.712 176.180 174.600 -0.220 0.000 1.299 72 S CA 0.057 58.108 58.200 -0.249 0.000 1.067 72 S CB 0.472 63.581 63.200 -0.153 0.000 0.864 72 S HN 0.365 nan 8.310 nan 0.000 0.494 73 R N 2.839 123.189 120.500 -0.250 0.000 2.254 73 R HA 0.137 4.482 4.340 0.008 0.000 0.193 73 R C 0.464 176.711 176.300 -0.088 0.000 0.929 73 R CA 0.112 56.117 56.100 -0.157 0.000 1.038 73 R CB -1.102 29.116 30.300 -0.136 0.000 1.009 73 R HN 0.839 nan 8.270 nan 0.000 0.512 74 N N 1.559 120.210 118.700 -0.080 0.000 2.699 74 N HA -0.177 4.568 4.740 0.008 0.000 0.256 74 N C 0.424 175.958 175.510 0.040 0.000 0.993 74 N CA 0.172 53.217 53.050 -0.007 0.000 0.759 74 N CB -1.169 37.309 38.487 -0.015 0.000 0.906 74 N HN 0.260 nan 8.380 nan 0.000 0.541 75 L N -1.405 119.852 121.223 0.058 0.000 2.275 75 L HA -0.130 4.215 4.340 0.008 0.000 0.215 75 L C 2.023 179.031 176.870 0.230 0.000 1.119 75 L CA 1.088 56.007 54.840 0.131 0.000 0.790 75 L CB -0.195 41.914 42.059 0.084 0.000 0.919 75 L HN 0.468 nan 8.230 nan 0.000 0.443 76 c N -0.463 118.302 118.600 0.274 0.000 2.626 76 c HA 0.128 4.703 4.570 0.008 0.000 0.266 76 c C 1.281 175.432 174.090 0.102 0.000 1.317 76 c CA -0.518 55.927 56.329 0.194 0.000 1.716 76 c CB -1.675 40.953 42.510 0.196 0.000 1.819 76 c HN 0.719 nan 8.230 nan 0.000 0.578 77 N N 0.434 119.184 118.700 0.083 0.000 2.696 77 N HA -0.226 4.519 4.740 0.008 0.000 0.256 77 N C -1.025 174.500 175.510 0.025 0.000 1.031 77 N CA 0.546 53.621 53.050 0.042 0.000 0.730 77 N CB -1.094 37.415 38.487 0.036 0.000 0.894 77 N HN 0.608 nan 8.380 nan 0.000 0.544 78 I N 0.177 120.758 120.570 0.019 0.000 2.722 78 I HA 0.492 4.667 4.170 0.008 0.000 0.292 78 I C -2.459 173.640 176.117 -0.029 0.000 1.267 78 I CA -1.974 59.325 61.300 -0.002 0.000 1.036 78 I CB 2.035 40.039 38.000 0.006 0.000 1.281 78 I HN -0.066 nan 8.210 nan 0.000 0.423 79 P HA 0.133 nan 4.420 nan 0.000 0.268 79 P C 0.523 177.733 177.300 -0.149 0.000 1.204 79 P CA -0.134 62.913 63.100 -0.089 0.000 0.768 79 P CB 0.467 32.124 31.700 -0.071 0.000 0.842 80 c N 1.437 119.869 118.600 -0.279 0.000 2.411 80 c HA -0.151 4.424 4.570 0.008 0.000 0.279 80 c C 2.728 176.572 174.090 -0.412 0.000 1.288 80 c CA 1.834 57.843 56.329 -0.532 0.000 1.764 80 c CB -1.843 39.891 42.510 -1.293 0.000 1.974 80 c HN 0.694 nan 8.230 nan 0.000 0.498 81 S N 1.764 117.312 115.700 -0.254 0.000 2.419 81 S HA -0.076 4.399 4.470 0.008 0.000 0.233 81 S C 1.905 176.485 174.600 -0.032 0.000 1.016 81 S CA 1.252 59.399 58.200 -0.089 0.000 0.974 81 S CB -0.481 62.693 63.200 -0.043 0.000 0.786 81 S HN 0.645 nan 8.310 nan 0.000 0.492 82 A N 1.791 124.582 122.820 -0.048 0.000 2.070 82 A HA 0.209 4.534 4.320 0.008 0.000 0.220 82 A C 2.060 179.643 177.584 -0.002 0.000 1.159 82 A CA 1.015 53.040 52.037 -0.019 0.000 0.656 82 A CB -0.750 18.235 19.000 -0.025 0.000 0.800 82 A HN 0.606 nan 8.150 nan 0.000 0.453 83 L N -0.765 120.459 121.223 0.002 0.000 2.599 83 L HA 0.104 4.449 4.340 0.008 0.000 0.230 83 L C 1.152 178.074 176.870 0.086 0.000 1.141 83 L CA 0.101 54.967 54.840 0.043 0.000 0.877 83 L CB -0.214 41.890 42.059 0.075 0.000 1.009 83 L HN 0.343 nan 8.230 nan 0.000 0.447 84 L N -1.687 119.588 121.223 0.085 0.000 2.693 84 L HA 0.172 4.517 4.340 0.008 0.000 0.235 84 L C 1.266 178.189 176.870 0.088 0.000 1.127 84 L CA -0.133 54.772 54.840 0.108 0.000 0.914 84 L CB 0.298 42.432 42.059 0.125 0.000 1.193 84 L HN 0.077 nan 8.230 nan 0.000 0.502 85 S N -0.464 115.277 115.700 0.068 0.000 2.579 85 S HA 0.043 4.518 4.470 0.008 0.000 0.275 85 S C 1.465 176.124 174.600 0.098 0.000 1.345 85 S CA -0.229 58.009 58.200 0.064 0.000 1.031 85 S CB 1.234 64.459 63.200 0.042 0.000 0.892 85 S HN 0.230 nan 8.310 nan 0.000 0.529 86 S N 1.685 117.437 115.700 0.087 0.000 2.447 86 S HA -0.045 4.430 4.470 0.008 0.000 0.233 86 S C 0.537 175.245 174.600 0.180 0.000 1.006 86 S CA 0.570 58.835 58.200 0.109 0.000 0.957 86 S CB -0.236 62.975 63.200 0.019 0.000 0.773 86 S HN 0.805 nan 8.310 nan 0.000 0.507 87 D N 1.568 122.042 120.400 0.124 0.000 2.280 87 D HA 0.138 4.783 4.640 0.008 0.000 0.243 87 D C 0.918 177.258 176.300 0.067 0.000 1.129 87 D CA -0.416 53.657 54.000 0.122 0.000 0.848 87 D CB 0.752 41.596 40.800 0.072 0.000 1.107 87 D HN 0.314 nan 8.370 nan 0.000 0.471 88 I N 0.985 121.575 120.570 0.033 0.000 3.735 88 I HA -0.003 4.172 4.170 0.008 0.000 0.310 88 I C 1.235 177.155 176.117 -0.328 0.000 1.270 88 I CA -0.223 60.994 61.300 -0.139 0.000 1.207 88 I CB -0.125 37.733 38.000 -0.237 0.000 1.013 88 I HN 0.087 nan 8.210 nan 0.000 0.452 89 T N 1.973 116.320 114.554 -0.346 0.000 2.665 89 T HA -0.233 4.122 4.350 0.008 0.000 0.268 89 T C 2.126 176.656 174.700 -0.283 0.000 1.035 89 T CA 2.212 64.043 62.100 -0.448 0.000 1.151 89 T CB -0.271 68.508 68.868 -0.148 0.000 0.862 89 T HN 0.653 nan 8.240 nan 0.000 0.438 90 A N 0.923 123.648 122.820 -0.158 0.000 1.930 90 A HA -0.035 4.290 4.320 0.008 0.000 0.217 90 A C 2.629 180.144 177.584 -0.116 0.000 1.175 90 A CA 1.773 53.746 52.037 -0.106 0.000 0.627 90 A CB -0.759 18.208 19.000 -0.055 0.000 0.815 90 A HN 0.426 nan 8.150 nan 0.000 0.443 91 S N -0.489 115.135 115.700 -0.126 0.000 2.368 91 S HA -0.114 4.361 4.470 0.008 0.000 0.225 91 S C 1.902 176.387 174.600 -0.191 0.000 1.030 91 S CA 1.395 59.528 58.200 -0.111 0.000 0.999 91 S CB -0.349 62.799 63.200 -0.088 0.000 0.844 91 S HN 0.344 nan 8.310 nan 0.000 0.459 92 V N 2.915 122.646 119.914 -0.305 0.000 2.307 92 V HA -0.159 3.966 4.120 0.008 0.000 0.245 92 V C 2.140 178.019 176.094 -0.358 0.000 1.045 92 V CA 1.496 63.554 62.300 -0.405 0.000 1.024 92 V CB -0.753 30.765 31.823 -0.509 0.000 0.651 92 V HN 0.426 nan 8.190 nan 0.000 0.449 93 N N -0.479 118.057 118.700 -0.273 0.000 2.104 93 N HA -0.199 4.546 4.740 0.008 0.000 0.190 93 N C 1.875 177.283 175.510 -0.169 0.000 1.024 93 N CA 1.868 54.795 53.050 -0.205 0.000 0.853 93 N CB -0.847 37.563 38.487 -0.129 0.000 1.008 93 N HN 0.554 nan 8.380 nan 0.000 0.424 94 c N 0.949 119.469 118.600 -0.133 0.000 2.466 94 c HA 0.177 4.752 4.570 0.008 0.000 0.278 94 c C 2.786 176.770 174.090 -0.177 0.000 1.288 94 c CA 0.861 57.127 56.329 -0.105 0.000 1.722 94 c CB -1.219 41.267 42.510 -0.040 0.000 2.017 94 c HN 0.467 nan 8.230 nan 0.000 0.488 95 A N 0.446 123.182 122.820 -0.141 0.000 1.940 95 A HA -0.201 4.124 4.320 0.008 0.000 0.219 95 A C 2.176 179.711 177.584 -0.081 0.000 1.176 95 A CA 1.888 53.917 52.037 -0.013 0.000 0.631 95 A CB -0.577 18.378 19.000 -0.074 0.000 0.814 95 A HN 0.767 nan 8.150 nan 0.000 0.446 96 K N -0.450 119.768 120.400 -0.304 0.000 2.097 96 K HA -0.171 4.154 4.320 0.008 0.000 0.206 96 K C 2.191 178.774 176.600 -0.029 0.000 1.049 96 K CA 1.678 57.756 56.287 -0.348 0.000 0.933 96 K CB -0.135 31.958 32.500 -0.679 0.000 0.717 96 K HN 0.515 nan 8.250 nan 0.000 0.442 97 K N 1.219 121.568 120.400 -0.084 0.000 2.057 97 K HA -0.083 4.242 4.320 0.008 0.000 0.206 97 K C 2.026 178.531 176.600 -0.159 0.000 1.050 97 K CA 1.028 57.293 56.287 -0.037 0.000 0.935 97 K CB -0.013 32.495 32.500 0.014 0.000 0.715 97 K HN 0.025 nan 8.250 nan 0.000 0.439 98 I N 0.405 120.692 120.570 -0.471 0.000 2.163 98 I HA -0.264 3.911 4.170 0.008 0.000 0.243 98 I C 2.247 178.209 176.117 -0.259 0.000 1.085 98 I CA 0.989 61.828 61.300 -0.768 0.000 1.347 98 I CB -0.242 37.088 38.000 -1.116 0.000 1.044 98 I HN 0.050 nan 8.210 nan 0.000 0.408 99 V N -0.155 119.780 119.914 0.035 0.000 3.078 99 V HA -0.158 3.967 4.120 0.008 0.000 0.265 99 V C 2.047 178.231 176.094 0.150 0.000 1.122 99 V CA 1.842 64.245 62.300 0.171 0.000 1.141 99 V CB -0.119 31.960 31.823 0.427 0.000 0.735 99 V HN 0.367 nan 8.190 nan 0.000 0.498 100 S N -0.560 115.224 115.700 0.139 0.000 2.593 100 S HA -0.032 4.443 4.470 0.008 0.000 0.217 100 S C 1.389 176.038 174.600 0.082 0.000 0.966 100 S CA 0.702 58.978 58.200 0.128 0.000 0.914 100 S CB -0.055 63.237 63.200 0.154 0.000 0.776 100 S HN 0.772 nan 8.310 nan 0.000 0.523 101 D N 0.787 121.222 120.400 0.059 0.000 2.348 101 D HA 0.096 4.741 4.640 0.008 0.000 0.216 101 D C 1.450 177.769 176.300 0.031 0.000 0.970 101 D CA 1.160 55.200 54.000 0.067 0.000 0.889 101 D CB -0.042 40.824 40.800 0.109 0.000 0.912 101 D HN 0.429 nan 8.370 nan 0.000 0.524 102 G N -0.411 108.407 108.800 0.029 0.000 2.797 102 G HA2 -0.211 3.754 3.960 0.008 0.000 0.195 102 G HA3 -0.211 3.754 3.960 0.008 0.000 0.195 102 G C 0.910 175.826 174.900 0.027 0.000 1.026 102 G CA -0.031 45.083 45.100 0.024 0.000 0.759 102 G HN 0.222 nan 8.290 nan 0.000 0.475 103 N N 1.965 120.671 118.700 0.011 0.000 2.270 103 N HA 0.340 5.085 4.740 0.008 0.000 0.198 103 N C 1.610 177.139 175.510 0.032 0.000 1.117 103 N CA 1.323 54.386 53.050 0.021 0.000 0.845 103 N CB 0.879 39.363 38.487 -0.006 0.000 0.980 103 N HN 1.175 nan 8.380 nan 0.000 0.486 104 G N 2.061 110.883 108.800 0.037 0.000 2.582 104 G HA2 -0.356 3.609 3.960 0.008 0.000 0.288 104 G HA3 -0.356 3.609 3.960 0.008 0.000 0.288 104 G C 0.764 175.515 174.900 -0.249 0.000 1.247 104 G CA 0.380 45.489 45.100 0.015 0.000 0.972 104 G HN 0.273 nan 8.290 nan 0.000 0.557 105 M N 1.030 120.169 119.600 -0.768 0.000 2.659 105 M HA 0.058 4.543 4.480 0.008 0.000 0.243 105 M C 2.026 178.163 176.300 -0.272 0.000 1.111 105 M CA 0.831 55.578 55.300 -0.922 0.000 1.070 105 M CB -0.372 30.729 32.600 -2.498 0.000 1.525 105 M HN 0.532 nan 8.290 nan 0.000 0.517 106 N N 1.059 119.763 118.700 0.005 0.000 2.443 106 N HA -0.081 4.664 4.740 0.008 0.000 0.184 106 N C 1.727 177.310 175.510 0.121 0.000 1.037 106 N CA 0.943 54.152 53.050 0.266 0.000 0.896 106 N CB -0.110 38.510 38.487 0.222 0.000 0.959 106 N HN 0.342 nan 8.380 nan 0.000 0.442 107 A N 0.475 123.266 122.820 -0.047 0.000 1.978 107 A HA -0.142 4.183 4.320 0.008 0.000 0.220 107 A C 0.306 177.726 177.584 -0.274 0.000 1.170 107 A CA 0.791 52.675 52.037 -0.255 0.000 0.636 107 A CB -0.264 18.385 19.000 -0.585 0.000 0.810 107 A HN 0.357 nan 8.150 nan 0.000 0.448 108 W N 0.452 121.746 121.300 -0.011 0.000 2.357 108 W HA 0.366 5.029 4.660 0.004 0.000 0.317 108 W C 0.746 177.342 176.519 0.127 0.000 1.101 108 W CA -0.793 56.582 57.345 0.049 0.000 1.380 108 W CB 0.822 30.292 29.460 0.017 0.000 1.266 108 W HN 0.024 nan 8.180 nan 0.000 0.419 109 V N 3.844 123.895 119.914 0.228 0.000 2.282 109 V HA -0.357 3.768 4.120 0.008 0.000 0.249 109 V C 2.339 178.527 176.094 0.156 0.000 1.057 109 V CA 2.709 65.105 62.300 0.160 0.000 1.032 109 V CB -1.135 30.746 31.823 0.096 0.000 0.645 109 V HN 0.703 nan 8.190 nan 0.000 0.447 110 A N -1.159 121.774 122.820 0.189 0.000 1.972 110 A HA -0.271 4.054 4.320 0.008 0.000 0.219 110 A C 1.932 179.595 177.584 0.132 0.000 1.169 110 A CA 1.863 53.976 52.037 0.127 0.000 0.635 110 A CB -0.832 18.268 19.000 0.166 0.000 0.810 110 A HN 0.762 nan 8.150 nan 0.000 0.446 111 W N 0.461 121.799 121.300 0.063 0.000 2.379 111 W HA -0.135 4.530 4.660 0.009 0.000 0.307 111 W C 2.368 178.887 176.519 -0.001 0.000 1.200 111 W CA 1.867 59.209 57.345 -0.005 0.000 1.297 111 W CB -0.257 29.164 29.460 -0.065 0.000 1.140 111 W HN 0.268 nan 8.180 nan 0.000 0.507 112 R N 0.141 120.694 120.500 0.088 0.000 2.096 112 R HA -0.218 4.126 4.340 0.008 0.000 0.240 112 R C 1.818 177.968 176.300 -0.251 0.000 1.139 112 R CA 2.116 58.136 56.100 -0.133 0.000 0.952 112 R CB -0.552 29.806 30.300 0.095 0.000 0.854 112 R HN 0.171 nan 8.270 nan 0.000 0.436 113 N N -0.442 118.166 118.700 -0.152 0.000 2.424 113 N HA -0.011 4.734 4.740 0.008 0.000 0.178 113 N C 0.860 176.232 175.510 -0.229 0.000 1.060 113 N CA 0.797 53.750 53.050 -0.161 0.000 0.901 113 N CB 0.389 38.812 38.487 -0.106 0.000 0.979 113 N HN 0.269 nan 8.380 nan 0.000 0.451 114 R N -1.773 118.556 120.500 -0.285 0.000 2.568 114 R HA 0.319 4.664 4.340 0.008 0.000 0.254 114 R C 0.846 177.010 176.300 -0.227 0.000 0.925 114 R CA 0.052 55.941 56.100 -0.353 0.000 1.025 114 R CB 0.549 30.447 30.300 -0.671 0.000 1.428 114 R HN 0.113 nan 8.270 nan 0.000 0.573 115 c N 0.433 118.839 118.600 -0.322 0.000 2.426 115 c HA 0.201 4.776 4.570 0.008 0.000 0.436 115 c C 0.955 174.740 174.090 -0.509 0.000 1.380 115 c CA -0.416 55.731 56.329 -0.303 0.000 2.446 115 c CB 0.199 42.513 42.510 -0.327 0.000 2.794 115 c HN 0.230 nan 8.230 nan 0.000 0.559 116 K N 1.261 121.042 120.400 -1.032 0.000 2.472 116 K HA 0.313 4.638 4.320 0.008 0.000 0.280 116 K C 1.128 177.505 176.600 -0.372 0.000 1.028 116 K CA 1.297 57.027 56.287 -0.927 0.000 1.045 116 K CB -0.164 31.601 32.500 -1.224 0.000 0.902 116 K HN 0.670 nan 8.250 nan 0.000 0.478 117 G N 2.408 111.099 108.800 -0.183 0.000 2.176 117 G HA2 -0.296 3.669 3.960 0.008 0.000 0.253 117 G HA3 -0.296 3.669 3.960 0.008 0.000 0.253 117 G C 0.191 175.061 174.900 -0.049 0.000 0.979 117 G CA 0.616 45.663 45.100 -0.089 0.000 0.641 117 G HN 0.847 nan 8.290 nan 0.000 0.530 118 T N -2.144 112.387 114.554 -0.038 0.000 2.923 118 T HA 0.549 4.904 4.350 0.008 0.000 0.281 118 T C -0.092 174.649 174.700 0.067 0.000 0.995 118 T CA 0.262 62.375 62.100 0.022 0.000 0.985 118 T CB 1.991 70.894 68.868 0.058 0.000 1.114 118 T HN 0.080 nan 8.240 nan 0.000 0.548 119 D N 1.312 121.756 120.400 0.075 0.000 2.498 119 D HA 0.097 4.742 4.640 0.008 0.000 0.229 119 D C 1.577 177.964 176.300 0.145 0.000 1.188 119 D CA -0.411 53.636 54.000 0.078 0.000 1.028 119 D CB -0.319 40.500 40.800 0.032 0.000 1.087 119 D HN 0.512 nan 8.370 nan 0.000 0.510 120 V N 1.313 121.352 119.914 0.209 0.000 2.809 120 V HA -0.133 3.992 4.120 0.008 0.000 0.256 120 V C 2.045 178.338 176.094 0.333 0.000 1.080 120 V CA 0.839 63.363 62.300 0.373 0.000 1.102 120 V CB -0.397 31.618 31.823 0.319 0.000 0.705 120 V HN 0.394 nan 8.190 nan 0.000 0.475 121 Q N 1.338 121.250 119.800 0.186 0.000 2.234 121 Q HA -0.203 4.142 4.340 0.008 0.000 0.206 121 Q C 2.220 178.274 176.000 0.091 0.000 0.980 121 Q CA 2.125 58.010 55.803 0.136 0.000 0.869 121 Q CB -0.428 28.361 28.738 0.085 0.000 0.912 121 Q HN 0.761 nan 8.270 nan 0.000 0.436 122 A N -0.385 122.443 122.820 0.014 0.000 2.032 122 A HA -0.195 4.130 4.320 0.008 0.000 0.221 122 A C 1.618 179.077 177.584 -0.209 0.000 1.165 122 A CA 1.353 53.301 52.037 -0.148 0.000 0.645 122 A CB -1.198 17.634 19.000 -0.281 0.000 0.807 122 A HN 0.576 nan 8.150 nan 0.000 0.453 123 W N -0.063 121.278 121.300 0.068 0.000 2.595 123 W HA 0.078 4.744 4.660 0.010 0.000 0.257 123 W C 1.660 178.213 176.519 0.056 0.000 1.267 123 W CA 0.902 58.293 57.345 0.076 0.000 1.300 123 W CB -0.140 29.378 29.460 0.098 0.000 1.120 123 W HN 0.518 nan 8.180 nan 0.000 0.618 124 I N -2.482 118.212 120.570 0.207 0.000 4.025 124 I HA 0.347 4.522 4.170 0.008 0.000 0.336 124 I C 0.914 177.071 176.117 0.067 0.000 1.390 124 I CA -0.615 60.764 61.300 0.131 0.000 1.099 124 I CB -0.311 37.764 38.000 0.126 0.000 1.049 124 I HN -0.347 nan 8.210 nan 0.000 0.394 125 R N 2.101 122.623 120.500 0.036 0.000 2.522 125 R HA 0.309 4.654 4.340 0.008 0.000 0.284 125 R C 1.350 177.653 176.300 0.006 0.000 1.032 125 R CA 1.665 57.768 56.100 0.006 0.000 1.049 125 R CB 0.357 30.639 30.300 -0.030 0.000 0.956 125 R HN 0.592 nan 8.270 nan 0.000 0.422 126 G N 2.288 111.092 108.800 0.007 0.000 2.241 126 G HA2 -0.308 3.656 3.960 0.008 0.000 0.244 126 G HA3 -0.308 3.656 3.960 0.008 0.000 0.244 126 G C 0.112 175.019 174.900 0.012 0.000 0.998 126 G CA 0.042 45.146 45.100 0.006 0.000 0.621 126 G HN 0.679 nan 8.290 nan 0.000 0.519 127 c N 0.947 119.559 118.600 0.019 0.000 2.605 127 c HA 0.639 5.214 4.570 0.008 0.000 0.404 127 c C 1.183 175.282 174.090 0.015 0.000 1.284 127 c CA -0.422 55.918 56.329 0.018 0.000 2.199 127 c CB 0.799 43.323 42.510 0.024 0.000 2.647 127 c HN 0.510 nan 8.230 nan 0.000 0.604 128 R N 2.171 122.677 120.500 0.011 0.000 2.287 128 R HA 0.591 4.936 4.340 0.008 0.000 0.327 128 R C -0.818 175.486 176.300 0.007 0.000 1.109 128 R CA -0.045 56.059 56.100 0.008 0.000 1.013 128 R CB -0.050 30.253 30.300 0.005 0.000 1.126 128 R HN 0.669 nan 8.270 nan 0.000 0.503 129 L N 0.000 121.228 121.223 0.009 0.000 2.949 129 L HA 0.000 4.345 4.340 0.008 0.000 0.249 129 L CA 0.000 54.844 54.840 0.007 0.000 0.813 129 L CB 0.000 42.067 42.059 0.014 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502