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 1gpq_1_D DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcR 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 0.000 176.626 176.600 0.044 0.000 0.988 1 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 1 K CB 0.000 32.430 32.500 -0.117 0.000 1.064 2 V N 4.840 124.763 119.914 0.015 0.000 2.357 2 V HA 0.451 4.570 4.120 -0.001 0.000 0.284 2 V C -0.397 175.748 176.094 0.086 0.000 1.018 2 V CA -0.585 61.782 62.300 0.112 0.000 0.841 2 V CB 0.543 32.422 31.823 0.092 0.000 0.991 2 V HN 0.569 nan 8.190 nan 0.000 0.437 3 F N 2.491 122.475 119.950 0.057 0.000 2.406 3 F HA 0.594 5.120 4.527 -0.001 0.000 0.327 3 F C 1.267 177.043 175.800 -0.040 0.000 1.153 3 F CA 0.425 58.408 58.000 -0.028 0.000 1.218 3 F CB 0.840 39.763 39.000 -0.128 0.000 1.215 3 F HN 0.541 nan 8.300 nan 0.000 0.570 4 G N 1.270 110.134 108.800 0.106 0.000 2.476 4 G HA2 0.261 4.221 3.960 -0.001 0.000 0.286 4 G HA3 0.261 4.221 3.960 -0.001 0.000 0.286 4 G C 0.696 175.491 174.900 -0.175 0.000 1.177 4 G CA -0.598 44.523 45.100 0.034 0.000 0.870 4 G HN 0.756 nan 8.290 nan 0.000 0.528 5 R N 0.056 120.441 120.500 -0.190 0.000 2.082 5 R HA -0.143 4.197 4.340 -0.001 0.000 0.234 5 R C 2.331 178.505 176.300 -0.210 0.000 1.136 5 R CA 2.280 58.161 56.100 -0.365 0.000 0.935 5 R CB -0.738 29.623 30.300 0.102 0.000 0.842 5 R HN 0.532 nan 8.270 nan 0.000 0.430 6 c N 0.738 119.304 118.600 -0.057 0.000 2.432 6 c HA -0.025 4.545 4.570 -0.001 0.000 0.280 6 c C 2.533 176.607 174.090 -0.026 0.000 1.353 6 c CA 0.732 57.047 56.329 -0.023 0.000 1.766 6 c CB -0.846 41.669 42.510 0.009 0.000 1.924 6 c HN 0.664 nan 8.230 nan 0.000 0.509 7 E N 0.674 120.867 120.200 -0.011 0.000 2.077 7 E HA -0.232 4.118 4.350 -0.001 0.000 0.193 7 E C 2.054 178.703 176.600 0.081 0.000 0.989 7 E CA 1.083 57.524 56.400 0.068 0.000 0.800 7 E CB -0.169 29.604 29.700 0.121 0.000 0.746 7 E HN 0.507 nan 8.360 nan 0.000 0.452 8 L N 0.856 122.035 121.223 -0.073 0.000 2.056 8 L HA -0.038 4.302 4.340 -0.001 0.000 0.207 8 L C 2.278 178.997 176.870 -0.251 0.000 1.078 8 L CA 2.046 56.670 54.840 -0.360 0.000 0.749 8 L CB -0.711 40.942 42.059 -0.677 0.000 0.901 8 L HN 0.181 nan 8.230 nan 0.000 0.433 9 A N -0.318 122.405 122.820 -0.162 0.000 1.883 9 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 9 A C 2.467 180.028 177.584 -0.039 0.000 1.186 9 A CA 2.070 54.067 52.037 -0.066 0.000 0.624 9 A CB -1.258 17.739 19.000 -0.005 0.000 0.822 9 A HN 0.571 nan 8.150 nan 0.000 0.444 10 A N -0.330 122.478 122.820 -0.020 0.000 1.902 10 A HA 0.154 4.473 4.320 -0.001 0.000 0.217 10 A C 2.500 180.093 177.584 0.014 0.000 1.181 10 A CA 2.172 54.213 52.037 0.007 0.000 0.623 10 A CB -0.980 18.034 19.000 0.023 0.000 0.818 10 A HN 1.092 nan 8.150 nan 0.000 0.443 11 A N -0.685 122.137 122.820 0.003 0.000 1.930 11 A HA -0.062 4.258 4.320 -0.001 0.000 0.217 11 A C 2.239 179.830 177.584 0.011 0.000 1.175 11 A CA 1.686 53.745 52.037 0.038 0.000 0.627 11 A CB -0.504 18.486 19.000 -0.017 0.000 0.815 11 A HN 0.525 nan 8.150 nan 0.000 0.443 12 M N -0.931 118.594 119.600 -0.125 0.000 2.175 12 M HA -0.125 4.354 4.480 -0.001 0.000 0.264 12 M C 2.237 178.486 176.300 -0.085 0.000 1.063 12 M CA 1.866 57.067 55.300 -0.166 0.000 1.119 12 M CB -0.250 32.231 32.600 -0.199 0.000 1.377 12 M HN 0.465 nan 8.290 nan 0.000 0.415 13 K N 0.244 120.623 120.400 -0.035 0.000 2.025 13 K HA -0.120 4.199 4.320 -0.001 0.000 0.207 13 K C 2.094 178.687 176.600 -0.011 0.000 1.049 13 K CA 1.108 57.386 56.287 -0.015 0.000 0.933 13 K CB 0.101 32.606 32.500 0.008 0.000 0.714 13 K HN 0.106 nan 8.250 nan 0.000 0.438 14 R N -0.022 120.485 120.500 0.011 0.000 2.152 14 R HA -0.114 4.226 4.340 -0.001 0.000 0.232 14 R C 1.463 177.703 176.300 -0.099 0.000 1.117 14 R CA 1.329 57.413 56.100 -0.026 0.000 0.981 14 R CB -0.609 29.686 30.300 -0.008 0.000 0.870 14 R HN 0.437 nan 8.270 nan 0.000 0.451 15 H N -1.001 117.995 119.070 -0.123 0.000 2.533 15 H HA 0.176 4.731 4.556 -0.001 0.000 0.271 15 H C 1.016 176.226 175.328 -0.198 0.000 1.000 15 H CA 0.693 56.645 56.048 -0.161 0.000 1.149 15 H CB 0.266 29.905 29.762 -0.205 0.000 1.375 15 H HN 0.458 nan 8.280 nan 0.000 0.582 16 G N 0.292 109.044 108.800 -0.081 0.000 2.136 16 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.242 16 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.242 16 G C 0.951 175.768 174.900 -0.139 0.000 0.989 16 G CA 0.448 45.497 45.100 -0.085 0.000 0.682 16 G HN 0.448 nan 8.290 nan 0.000 0.522 17 L N -0.104 120.960 121.223 -0.264 0.000 2.341 17 L HA 0.169 4.508 4.340 -0.001 0.000 0.214 17 L C 1.297 178.080 176.870 -0.145 0.000 1.115 17 L CA 0.264 54.807 54.840 -0.495 0.000 0.820 17 L CB -0.017 41.424 42.059 -1.029 0.000 0.944 17 L HN 0.235 nan 8.230 nan 0.000 0.452 18 D N 1.333 121.735 120.400 0.004 0.000 2.412 18 D HA -0.068 4.572 4.640 -0.001 0.000 0.257 18 D C 0.535 176.948 176.300 0.187 0.000 1.217 18 D CA 0.498 54.583 54.000 0.142 0.000 0.897 18 D CB 0.174 41.032 40.800 0.096 0.000 1.132 18 D HN 0.097 nan 8.370 nan 0.000 0.493 19 N N 2.307 121.174 118.700 0.279 0.000 2.800 19 N HA -0.312 4.428 4.740 -0.001 0.000 0.250 19 N C -0.585 175.066 175.510 0.235 0.000 1.078 19 N CA 0.365 53.551 53.050 0.227 0.000 0.804 19 N CB -1.912 36.648 38.487 0.122 0.000 1.135 19 N HN 0.540 nan 8.380 nan 0.000 0.565 20 Y N 2.671 123.108 120.300 0.228 0.000 2.569 20 Y HA 0.071 4.620 4.550 -0.001 0.000 0.332 20 Y C 1.298 177.396 175.900 0.330 0.000 1.120 20 Y CA 0.430 58.641 58.100 0.185 0.000 1.416 20 Y CB 0.443 38.929 38.460 0.042 0.000 1.210 20 Y HN 0.037 nan 8.280 nan 0.000 0.528 21 R N 3.906 124.234 120.500 -0.287 0.000 3.758 21 R HA -0.207 4.132 4.340 -0.001 0.000 0.299 21 R C 0.976 177.234 176.300 -0.071 0.000 1.182 21 R CA 0.988 57.017 56.100 -0.119 0.000 0.809 21 R CB -2.211 28.149 30.300 0.099 0.000 1.249 21 R HN 1.458 nan 8.270 nan 0.000 0.497 22 G N -1.446 107.315 108.800 -0.065 0.000 2.159 22 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.256 22 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.256 22 G C -0.258 174.527 174.900 -0.192 0.000 0.977 22 G CA 0.473 45.481 45.100 -0.153 0.000 0.652 22 G HN 0.360 nan 8.290 nan 0.000 0.531 23 Y N 2.374 122.765 120.300 0.152 0.000 2.385 23 Y HA 0.529 5.078 4.550 -0.001 0.000 0.341 23 Y C 1.227 177.284 175.900 0.262 0.000 0.965 23 Y CA -0.348 57.828 58.100 0.126 0.000 1.180 23 Y CB 1.105 39.525 38.460 -0.067 0.000 1.139 23 Y HN 0.379 nan 8.280 nan 0.000 0.502 24 S N 2.430 118.310 115.700 0.300 0.000 2.576 24 S HA -0.036 4.434 4.470 -0.001 0.000 0.272 24 S C 1.259 176.078 174.600 0.366 0.000 1.352 24 S CA -0.740 57.627 58.200 0.279 0.000 1.021 24 S CB 0.729 64.045 63.200 0.193 0.000 0.887 24 S HN 0.772 nan 8.310 nan 0.000 0.542 25 L N 3.018 124.441 121.223 0.335 0.000 2.064 25 L HA -0.031 4.308 4.340 -0.001 0.000 0.216 25 L C 2.446 179.514 176.870 0.330 0.000 1.077 25 L CA 2.574 57.627 54.840 0.355 0.000 0.766 25 L CB -1.533 40.648 42.059 0.202 0.000 0.890 25 L HN 1.015 nan 8.230 nan 0.000 0.435 26 G N -1.061 107.902 108.800 0.271 0.000 2.450 26 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.220 26 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.220 26 G C 1.477 176.523 174.900 0.244 0.000 1.130 26 G CA 0.850 46.129 45.100 0.298 0.000 0.760 26 G HN 0.514 nan 8.290 nan 0.000 0.557 27 N N 0.197 118.999 118.700 0.170 0.000 2.166 27 N HA -0.118 4.622 4.740 -0.001 0.000 0.186 27 N C 1.962 177.355 175.510 -0.194 0.000 1.019 27 N CA 1.284 54.360 53.050 0.043 0.000 0.856 27 N CB -0.268 38.146 38.487 -0.121 0.000 0.993 27 N HN 0.607 nan 8.380 nan 0.000 0.426 28 W N 1.008 122.277 121.300 -0.053 0.000 2.418 28 W HA 0.018 4.677 4.660 -0.001 0.000 0.292 28 W C 2.353 178.772 176.519 -0.167 0.000 1.213 28 W CA -0.075 57.146 57.345 -0.207 0.000 1.283 28 W CB -0.753 28.582 29.460 -0.208 0.000 1.119 28 W HN -0.209 nan 8.180 nan 0.000 0.542 29 V N -0.210 119.789 119.914 0.141 0.000 2.307 29 V HA -0.339 3.780 4.120 -0.001 0.000 0.245 29 V C 2.216 178.286 176.094 -0.039 0.000 1.045 29 V CA 1.808 64.165 62.300 0.096 0.000 1.024 29 V CB -1.254 30.676 31.823 0.178 0.000 0.651 29 V HN 0.427 nan 8.190 nan 0.000 0.449 30 c N 0.424 118.875 118.600 -0.249 0.000 2.413 30 c HA -0.130 4.440 4.570 -0.001 0.000 0.276 30 c C 3.092 177.012 174.090 -0.283 0.000 1.248 30 c CA 0.929 56.853 56.329 -0.675 0.000 1.742 30 c CB -1.241 40.920 42.510 -0.580 0.000 2.017 30 c HN 0.588 nan 8.230 nan 0.000 0.481 31 A N 0.350 123.094 122.820 -0.126 0.000 1.902 31 A HA 0.068 4.388 4.320 -0.001 0.000 0.217 31 A C 2.484 179.971 177.584 -0.160 0.000 1.181 31 A CA 2.325 54.296 52.037 -0.109 0.000 0.623 31 A CB -1.205 17.596 19.000 -0.332 0.000 0.818 31 A HN 0.874 nan 8.150 nan 0.000 0.443 32 A N -0.266 122.462 122.820 -0.155 0.000 1.933 32 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 32 A C 2.046 179.469 177.584 -0.268 0.000 1.175 32 A CA 2.304 54.282 52.037 -0.097 0.000 0.628 32 A CB -0.396 18.643 19.000 0.065 0.000 0.814 32 A HN 0.493 nan 8.150 nan 0.000 0.444 33 K N -0.714 119.372 120.400 -0.523 0.000 2.063 33 K HA -0.098 4.222 4.320 -0.001 0.000 0.208 33 K C 1.092 177.039 176.600 -1.089 0.000 1.048 33 K CA 1.843 57.384 56.287 -1.244 0.000 0.928 33 K CB -0.498 31.075 32.500 -1.545 0.000 0.713 33 K HN 0.392 nan 8.250 nan 0.000 0.442 34 F N 0.593 120.323 119.950 -0.367 0.000 2.776 34 F HA 0.193 4.719 4.527 -0.001 0.000 0.300 34 F C 1.859 177.577 175.800 -0.136 0.000 1.116 34 F CA 0.213 58.075 58.000 -0.231 0.000 1.375 34 F CB 0.299 39.178 39.000 -0.203 0.000 1.109 34 F HN 0.032 nan 8.300 nan 0.000 0.585 35 E N -0.432 119.747 120.200 -0.035 0.000 2.166 35 E HA 0.000 4.350 4.350 -0.001 0.000 0.192 35 E C 1.773 178.355 176.600 -0.030 0.000 0.967 35 E CA 1.374 57.785 56.400 0.018 0.000 0.840 35 E CB -0.052 29.684 29.700 0.061 0.000 0.795 35 E HN 0.368 nan 8.360 nan 0.000 0.470 36 S N -0.684 114.954 115.700 -0.103 0.000 2.820 36 S HA 0.085 4.555 4.470 -0.001 0.000 0.265 36 S C 0.443 174.952 174.600 -0.153 0.000 1.043 36 S CA -0.056 58.096 58.200 -0.081 0.000 1.245 36 S CB 0.143 63.335 63.200 -0.014 0.000 1.187 36 S HN 0.016 nan 8.310 nan 0.000 0.673 37 N N 1.528 120.015 118.700 -0.356 0.000 2.727 37 N HA -0.224 4.516 4.740 -0.001 0.000 0.249 37 N C -0.553 174.747 175.510 -0.349 0.000 1.048 37 N CA 0.993 53.702 53.050 -0.568 0.000 0.714 37 N CB -2.304 35.972 38.487 -0.353 0.000 0.959 37 N HN 0.683 nan 8.380 nan 0.000 0.544 38 F N -3.588 116.314 119.950 -0.081 0.000 3.018 38 F HA -0.246 4.280 4.527 -0.001 0.000 0.287 38 F C 0.785 176.634 175.800 0.081 0.000 0.813 38 F CA 0.388 58.380 58.000 -0.014 0.000 1.209 38 F CB -2.126 36.895 39.000 0.036 0.000 1.321 38 F HN 0.358 nan 8.300 nan 0.000 0.477 39 N N 1.048 119.856 118.700 0.180 0.000 2.437 39 N HA 0.238 4.977 4.740 -0.001 0.000 0.259 39 N C 1.257 176.850 175.510 0.140 0.000 0.983 39 N CA 0.711 53.852 53.050 0.150 0.000 0.937 39 N CB 1.380 39.913 38.487 0.077 0.000 1.122 39 N HN 0.257 nan 8.380 nan 0.000 0.499 40 T N 0.786 115.447 114.554 0.178 0.000 3.007 40 T HA -0.106 4.243 4.350 -0.001 0.000 0.270 40 T C 1.018 175.787 174.700 0.114 0.000 1.107 40 T CA 1.186 63.377 62.100 0.152 0.000 1.118 40 T CB 0.018 68.999 68.868 0.188 0.000 0.889 40 T HN 0.569 nan 8.240 nan 0.000 0.506 41 Q N 0.677 120.535 119.800 0.097 0.000 2.319 41 Q HA 0.491 4.830 4.340 -0.001 0.000 0.202 41 Q C 0.835 176.881 176.000 0.077 0.000 0.896 41 Q CA -0.245 55.611 55.803 0.088 0.000 0.942 41 Q CB 0.277 29.056 28.738 0.068 0.000 1.083 41 Q HN 0.685 nan 8.270 nan 0.000 0.510 42 A N 1.366 124.225 122.820 0.065 0.000 2.540 42 A HA 0.209 4.529 4.320 -0.001 0.000 0.239 42 A C 0.009 177.602 177.584 0.015 0.000 1.061 42 A CA 0.632 52.689 52.037 0.034 0.000 0.758 42 A CB 0.305 19.320 19.000 0.025 0.000 0.991 42 A HN 0.088 nan 8.150 nan 0.000 0.502 43 T N 2.643 117.175 114.554 -0.036 0.000 2.971 43 T HA 0.448 4.797 4.350 -0.001 0.000 0.304 43 T C -0.628 173.990 174.700 -0.136 0.000 1.038 43 T CA -0.643 61.374 62.100 -0.139 0.000 1.007 43 T CB 1.071 69.868 68.868 -0.117 0.000 1.055 43 T HN 0.759 nan 8.240 nan 0.000 0.451 44 N N 2.148 120.734 118.700 -0.189 0.000 2.461 44 N HA 0.261 5.000 4.740 -0.001 0.000 0.284 44 N C -0.711 174.712 175.510 -0.146 0.000 1.049 44 N CA -0.807 52.169 53.050 -0.123 0.000 0.889 44 N CB 0.841 39.282 38.487 -0.077 0.000 1.365 44 N HN 0.248 nan 8.380 nan 0.000 0.499 45 R N 2.174 122.609 120.500 -0.108 0.000 2.438 45 R HA 0.284 4.624 4.340 -0.001 0.000 0.287 45 R C -0.316 175.943 176.300 -0.067 0.000 1.077 45 R CA -0.257 55.789 56.100 -0.090 0.000 1.034 45 R CB 0.152 30.416 30.300 -0.060 0.000 0.993 45 R HN 0.625 nan 8.270 nan 0.000 0.459 46 N N 0.194 118.857 118.700 -0.063 0.000 2.443 46 N HA 0.112 4.852 4.740 -0.001 0.000 0.293 46 N C 1.073 176.555 175.510 -0.045 0.000 1.159 46 N CA -0.289 52.728 53.050 -0.054 0.000 0.904 46 N CB 1.529 39.978 38.487 -0.063 0.000 1.214 46 N HN 0.479 nan 8.380 nan 0.000 0.513 47 T N -2.541 111.988 114.554 -0.042 0.000 2.881 47 T HA -0.198 4.151 4.350 -0.001 0.000 0.270 47 T C 0.889 175.566 174.700 -0.038 0.000 1.068 47 T CA 1.288 63.367 62.100 -0.035 0.000 1.131 47 T CB -0.291 68.557 68.868 -0.032 0.000 0.871 47 T HN 0.605 nan 8.240 nan 0.000 0.479 48 D N 1.116 121.486 120.400 -0.051 0.000 2.352 48 D HA 0.209 4.849 4.640 -0.001 0.000 0.232 48 D C 1.644 177.915 176.300 -0.049 0.000 1.055 48 D CA 0.626 54.592 54.000 -0.058 0.000 0.891 48 D CB -0.839 39.908 40.800 -0.088 0.000 0.897 48 D HN 0.657 nan 8.370 nan 0.000 0.529 49 G N -0.217 108.561 108.800 -0.037 0.000 2.195 49 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.246 49 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.246 49 G C 0.427 175.319 174.900 -0.013 0.000 0.984 49 G CA 0.421 45.509 45.100 -0.021 0.000 0.633 49 G HN 0.849 nan 8.290 nan 0.000 0.525 50 S N -0.598 115.082 115.700 -0.032 0.000 2.707 50 S HA 0.838 5.307 4.470 -0.001 0.000 0.276 50 S C -0.147 174.438 174.600 -0.025 0.000 1.179 50 S CA 0.515 58.708 58.200 -0.012 0.000 0.992 50 S CB 2.381 65.551 63.200 -0.050 0.000 1.030 50 S HN 0.698 nan 8.310 nan 0.000 0.554 51 T N 1.278 115.826 114.554 -0.010 0.000 2.912 51 T HA 0.478 4.828 4.350 -0.001 0.000 0.299 51 T C -1.767 172.806 174.700 -0.211 0.000 1.052 51 T CA -0.686 61.308 62.100 -0.177 0.000 0.996 51 T CB 1.490 70.151 68.868 -0.345 0.000 1.070 51 T HN 0.627 nan 8.240 nan 0.000 0.465 52 D N 1.476 121.719 120.400 -0.263 0.000 2.177 52 D HA 0.444 5.084 4.640 -0.001 0.000 0.247 52 D C -0.912 175.213 176.300 -0.290 0.000 1.063 52 D CA 0.076 54.003 54.000 -0.122 0.000 0.867 52 D CB 0.882 41.660 40.800 -0.037 0.000 1.168 52 D HN 0.399 nan 8.370 nan 0.000 0.445 53 Y N 0.348 120.695 120.300 0.079 0.000 2.409 53 Y HA 0.522 5.072 4.550 -0.001 0.000 0.343 53 Y C 1.121 177.066 175.900 0.074 0.000 0.973 53 Y CA -0.396 57.747 58.100 0.071 0.000 1.064 53 Y CB 2.172 40.675 38.460 0.072 0.000 1.207 53 Y HN 0.630 nan 8.280 nan 0.000 0.452 54 G N 1.848 110.777 108.800 0.216 0.000 2.741 54 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.222 54 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.222 54 G C 0.575 175.535 174.900 0.100 0.000 1.364 54 G CA -0.079 45.111 45.100 0.150 0.000 0.866 54 G HN 0.880 nan 8.290 nan 0.000 0.555 55 I N -0.373 120.239 120.570 0.071 0.000 2.423 55 I HA 0.002 4.171 4.170 -0.001 0.000 0.254 55 I C 1.946 178.072 176.117 0.015 0.000 1.151 55 I CA 1.519 62.840 61.300 0.035 0.000 1.421 55 I CB -0.126 37.867 38.000 -0.012 0.000 1.079 55 I HN 0.372 nan 8.210 nan 0.000 0.431 56 L N 0.477 121.728 121.223 0.046 0.000 2.910 56 L HA 0.192 4.532 4.340 -0.001 0.000 0.252 56 L C 0.028 177.064 176.870 0.277 0.000 1.195 56 L CA -0.194 54.691 54.840 0.074 0.000 1.003 56 L CB 0.206 42.273 42.059 0.014 0.000 1.328 56 L HN 0.181 nan 8.230 nan 0.000 0.540 57 Q N 1.261 121.177 119.800 0.194 0.000 2.437 57 Q HA -0.190 4.150 4.340 -0.001 0.000 0.354 57 Q C -0.194 175.937 176.000 0.219 0.000 1.402 57 Q CA 1.033 56.946 55.803 0.184 0.000 1.020 57 Q CB -1.534 27.291 28.738 0.145 0.000 1.220 57 Q HN 0.508 nan 8.270 nan 0.000 0.368 58 I N 1.082 121.796 120.570 0.241 0.000 2.441 58 I HA 0.080 4.249 4.170 -0.001 0.000 0.287 58 I C 1.280 177.566 176.117 0.282 0.000 1.049 58 I CA -0.082 61.347 61.300 0.214 0.000 1.381 58 I CB 0.639 38.758 38.000 0.199 0.000 1.409 58 I HN 0.182 nan 8.210 nan 0.000 0.523 59 N N 3.777 122.656 118.700 0.298 0.000 2.529 59 N HA 0.009 4.749 4.740 -0.001 0.000 0.278 59 N C 0.945 176.651 175.510 0.326 0.000 1.146 59 N CA -0.064 53.150 53.050 0.273 0.000 0.980 59 N CB 1.277 39.863 38.487 0.164 0.000 1.124 59 N HN 0.707 nan 8.380 nan 0.000 0.458 60 S N 2.880 118.741 115.700 0.269 0.000 2.561 60 S HA -0.051 4.419 4.470 -0.001 0.000 0.225 60 S C 1.650 176.331 174.600 0.135 0.000 0.977 60 S CA 0.133 58.477 58.200 0.239 0.000 0.926 60 S CB 0.148 63.534 63.200 0.310 0.000 0.769 60 S HN 0.647 nan 8.310 nan 0.000 0.533 61 R N 0.662 121.190 120.500 0.047 0.000 2.075 61 R HA 0.176 4.516 4.340 -0.001 0.000 0.226 61 R C 1.614 178.083 176.300 0.282 0.000 1.114 61 R CA 1.611 57.697 56.100 -0.022 0.000 0.972 61 R CB -0.529 29.531 30.300 -0.400 0.000 0.869 61 R HN 0.672 nan 8.270 nan 0.000 0.437 62 W N -2.375 118.750 121.300 -0.292 0.000 2.792 62 W HA 0.126 4.785 4.660 -0.001 0.000 0.262 62 W C 1.165 177.227 176.519 -0.761 0.000 1.212 62 W CA -0.533 56.414 57.345 -0.663 0.000 1.433 62 W CB 0.110 28.899 29.460 -1.118 0.000 1.004 62 W HN 0.056 nan 8.180 nan 0.000 0.608 63 W N -0.011 121.433 121.300 0.240 0.000 2.630 63 W HA 0.112 4.772 4.660 -0.001 0.000 0.275 63 W C 1.062 177.634 176.519 0.088 0.000 1.192 63 W CA 0.213 57.639 57.345 0.135 0.000 1.410 63 W CB -0.489 29.038 29.460 0.112 0.000 1.075 63 W HN -0.323 nan 8.180 nan 0.000 0.581 64 c N -0.159 118.603 118.600 0.270 0.000 2.848 64 c HA 0.676 5.246 4.570 -0.001 0.000 0.317 64 c C -0.424 173.710 174.090 0.072 0.000 1.260 64 c CA -1.295 55.116 56.329 0.137 0.000 1.656 64 c CB 0.967 43.527 42.510 0.083 0.000 2.174 64 c HN 0.205 nan 8.230 nan 0.000 0.479 65 N N 0.983 119.693 118.700 0.017 0.000 2.437 65 N HA 0.383 5.123 4.740 -0.001 0.000 0.259 65 N C 0.015 175.499 175.510 -0.042 0.000 0.983 65 N CA -0.137 52.917 53.050 0.006 0.000 0.937 65 N CB 0.944 39.435 38.487 0.006 0.000 1.122 65 N HN 0.855 nan 8.380 nan 0.000 0.499 66 D N 2.324 122.713 120.400 -0.019 0.000 2.395 66 D HA 0.185 4.824 4.640 -0.001 0.000 0.213 66 D C 1.080 177.387 176.300 0.013 0.000 1.110 66 D CA 0.124 54.099 54.000 -0.041 0.000 0.835 66 D CB -0.451 40.352 40.800 0.006 0.000 0.965 66 D HN 0.681 nan 8.370 nan 0.000 0.505 67 G N 2.096 110.907 108.800 0.017 0.000 2.175 67 G HA2 -0.391 3.569 3.960 -0.001 0.000 0.265 67 G HA3 -0.391 3.569 3.960 -0.001 0.000 0.265 67 G C 0.891 175.811 174.900 0.032 0.000 0.979 67 G CA 0.662 45.775 45.100 0.021 0.000 0.663 67 G HN 0.664 nan 8.290 nan 0.000 0.533 68 R N -1.124 119.404 120.500 0.048 0.000 2.544 68 R HA 0.319 4.658 4.340 -0.001 0.000 0.426 68 R C -0.482 175.848 176.300 0.049 0.000 0.943 68 R CA 0.233 56.361 56.100 0.047 0.000 1.162 68 R CB 0.092 30.424 30.300 0.054 0.000 1.588 68 R HN 0.183 nan 8.270 nan 0.000 0.563 69 T N 4.259 118.845 114.554 0.054 0.000 2.788 69 T HA 0.369 4.718 4.350 -0.001 0.000 0.296 69 T C -2.526 172.199 174.700 0.042 0.000 1.009 69 T CA -1.428 60.701 62.100 0.049 0.000 0.949 69 T CB 1.934 70.841 68.868 0.066 0.000 0.946 69 T HN 0.116 nan 8.240 nan 0.000 0.453 70 P HA 0.230 nan 4.420 nan 0.000 0.268 70 P C 0.925 178.259 177.300 0.056 0.000 1.205 70 P CA 0.306 63.426 63.100 0.034 0.000 0.771 70 P CB 0.628 32.341 31.700 0.022 0.000 0.858 71 G N 1.565 110.406 108.800 0.069 0.000 2.162 71 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.260 71 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.260 71 G C 0.426 175.429 174.900 0.171 0.000 0.976 71 G CA 0.315 45.486 45.100 0.118 0.000 0.655 71 G HN 0.851 nan 8.290 nan 0.000 0.533 72 S N -0.357 115.415 115.700 0.120 0.000 2.626 72 S HA 0.229 4.698 4.470 -0.001 0.000 0.303 72 S C 1.743 176.383 174.600 0.067 0.000 1.256 72 S CA 0.848 59.121 58.200 0.122 0.000 1.069 72 S CB 0.323 63.567 63.200 0.074 0.000 0.807 72 S HN 0.523 nan 8.310 nan 0.000 0.500 73 R N 3.126 123.653 120.500 0.044 0.000 2.265 73 R HA 0.137 4.477 4.340 -0.001 0.000 0.194 73 R C 0.539 176.780 176.300 -0.099 0.000 0.931 73 R CA 0.240 56.266 56.100 -0.124 0.000 1.032 73 R CB -0.200 29.868 30.300 -0.387 0.000 0.980 73 R HN 0.785 nan 8.270 nan 0.000 0.497 74 N N 1.489 120.170 118.700 -0.032 0.000 2.699 74 N HA -0.184 4.556 4.740 -0.001 0.000 0.256 74 N C 0.178 175.689 175.510 0.002 0.000 0.993 74 N CA 0.274 53.330 53.050 0.010 0.000 0.759 74 N CB -0.944 37.552 38.487 0.014 0.000 0.906 74 N HN 0.300 nan 8.380 nan 0.000 0.541 75 L N -1.626 119.575 121.223 -0.038 0.000 2.456 75 L HA -0.099 4.241 4.340 -0.001 0.000 0.224 75 L C 1.799 178.785 176.870 0.193 0.000 1.148 75 L CA 0.764 55.608 54.840 0.007 0.000 0.825 75 L CB -0.161 41.788 42.059 -0.183 0.000 0.937 75 L HN 0.465 nan 8.230 nan 0.000 0.450 76 c N -0.638 118.110 118.600 0.247 0.000 2.906 76 c HA 0.165 4.734 4.570 -0.001 0.000 0.274 76 c C 1.301 175.459 174.090 0.113 0.000 1.257 76 c CA -0.566 55.890 56.329 0.211 0.000 1.695 76 c CB -1.380 41.277 42.510 0.245 0.000 1.958 76 c HN 0.725 nan 8.230 nan 0.000 0.619 77 N N 0.656 119.407 118.700 0.084 0.000 2.688 77 N HA -0.226 4.513 4.740 -0.001 0.000 0.258 77 N C -1.059 174.475 175.510 0.040 0.000 1.016 77 N CA 0.559 53.637 53.050 0.047 0.000 0.747 77 N CB -1.057 37.452 38.487 0.035 0.000 0.895 77 N HN 0.541 nan 8.380 nan 0.000 0.543 78 I N 0.326 120.921 120.570 0.042 0.000 2.775 78 I HA 0.555 4.725 4.170 -0.001 0.000 0.295 78 I C -2.464 173.654 176.117 0.001 0.000 1.287 78 I CA -1.962 59.352 61.300 0.024 0.000 1.029 78 I CB 2.128 40.149 38.000 0.036 0.000 1.282 78 I HN -0.038 nan 8.210 nan 0.000 0.426 79 P HA 0.170 nan 4.420 nan 0.000 0.275 79 P C 0.492 177.720 177.300 -0.119 0.000 1.228 79 P CA -0.089 62.975 63.100 -0.061 0.000 0.786 79 P CB 0.959 32.628 31.700 -0.051 0.000 0.927 80 c N 1.337 119.794 118.600 -0.238 0.000 2.419 80 c HA -0.114 4.456 4.570 -0.001 0.000 0.281 80 c C 2.935 176.775 174.090 -0.416 0.000 1.336 80 c CA 1.662 57.703 56.329 -0.481 0.000 1.770 80 c CB -1.884 39.946 42.510 -1.134 0.000 1.929 80 c HN 0.714 nan 8.230 nan 0.000 0.509 81 S N 1.856 117.400 115.700 -0.260 0.000 2.419 81 S HA -0.096 4.373 4.470 -0.001 0.000 0.233 81 S C 1.876 176.442 174.600 -0.057 0.000 1.016 81 S CA 1.327 59.454 58.200 -0.122 0.000 0.974 81 S CB -0.445 62.715 63.200 -0.067 0.000 0.786 81 S HN 0.635 nan 8.310 nan 0.000 0.492 82 A N 1.391 124.178 122.820 -0.056 0.000 2.119 82 A HA 0.324 4.644 4.320 -0.001 0.000 0.217 82 A C 2.018 179.602 177.584 -0.000 0.000 1.153 82 A CA 0.725 52.751 52.037 -0.018 0.000 0.692 82 A CB -0.617 18.375 19.000 -0.013 0.000 0.799 82 A HN 0.595 nan 8.150 nan 0.000 0.458 83 L N -0.874 120.346 121.223 -0.005 0.000 2.591 83 L HA 0.176 4.515 4.340 -0.001 0.000 0.228 83 L C 0.973 177.890 176.870 0.077 0.000 1.133 83 L CA 0.104 54.968 54.840 0.040 0.000 0.880 83 L CB -0.088 42.014 42.059 0.072 0.000 1.033 83 L HN 0.313 nan 8.230 nan 0.000 0.450 84 L N -1.184 120.080 121.223 0.068 0.000 2.769 84 L HA 0.177 4.516 4.340 -0.001 0.000 0.240 84 L C 1.156 178.070 176.870 0.074 0.000 1.163 84 L CA -0.114 54.783 54.840 0.095 0.000 0.962 84 L CB 0.435 42.561 42.059 0.111 0.000 1.258 84 L HN 0.096 nan 8.230 nan 0.000 0.513 85 S N -0.373 115.363 115.700 0.060 0.000 2.603 85 S HA 0.055 4.525 4.470 -0.001 0.000 0.268 85 S C 1.529 176.179 174.600 0.083 0.000 1.317 85 S CA 0.114 58.348 58.200 0.057 0.000 1.012 85 S CB 1.304 64.529 63.200 0.043 0.000 0.926 85 S HN 0.370 nan 8.310 nan 0.000 0.539 86 S N 1.642 117.385 115.700 0.072 0.000 2.453 86 S HA 0.025 4.494 4.470 -0.001 0.000 0.231 86 S C 0.182 174.877 174.600 0.158 0.000 1.005 86 S CA 0.343 58.596 58.200 0.088 0.000 0.949 86 S CB -0.374 62.832 63.200 0.011 0.000 0.774 86 S HN 0.753 nan 8.310 nan 0.000 0.510 87 D N 1.822 122.291 120.400 0.115 0.000 2.210 87 D HA 0.275 4.914 4.640 -0.001 0.000 0.249 87 D C 1.141 177.473 176.300 0.054 0.000 1.078 87 D CA -0.249 53.824 54.000 0.121 0.000 0.875 87 D CB 1.541 42.396 40.800 0.092 0.000 1.175 87 D HN 0.438 nan 8.370 nan 0.000 0.440 88 I N -1.238 119.293 120.570 -0.065 0.000 3.684 88 I HA -0.068 4.101 4.170 -0.001 0.000 0.304 88 I C 1.340 177.289 176.117 -0.280 0.000 1.278 88 I CA 0.005 61.166 61.300 -0.232 0.000 1.272 88 I CB -0.265 37.463 38.000 -0.454 0.000 1.029 88 I HN 0.050 nan 8.210 nan 0.000 0.458 89 T N 2.062 116.526 114.554 -0.150 0.000 2.624 89 T HA -0.252 4.098 4.350 -0.001 0.000 0.268 89 T C 2.181 176.866 174.700 -0.025 0.000 1.041 89 T CA 2.168 64.270 62.100 0.002 0.000 1.159 89 T CB -0.421 68.552 68.868 0.175 0.000 0.863 89 T HN 0.625 nan 8.240 nan 0.000 0.434 90 A N 1.286 124.097 122.820 -0.015 0.000 1.902 90 A HA -0.103 4.217 4.320 -0.001 0.000 0.217 90 A C 2.645 180.214 177.584 -0.026 0.000 1.181 90 A CA 2.013 54.044 52.037 -0.009 0.000 0.623 90 A CB -0.899 18.104 19.000 0.005 0.000 0.818 90 A HN 0.448 nan 8.150 nan 0.000 0.443 91 S N -0.600 115.071 115.700 -0.047 0.000 2.383 91 S HA -0.104 4.366 4.470 -0.001 0.000 0.227 91 S C 1.880 176.418 174.600 -0.103 0.000 1.026 91 S CA 1.347 59.519 58.200 -0.046 0.000 0.981 91 S CB -0.352 62.817 63.200 -0.052 0.000 0.818 91 S HN 0.353 nan 8.310 nan 0.000 0.472 92 V N 2.662 122.466 119.914 -0.182 0.000 2.307 92 V HA -0.194 3.925 4.120 -0.001 0.000 0.245 92 V C 1.875 177.835 176.094 -0.223 0.000 1.045 92 V CA 1.664 63.803 62.300 -0.268 0.000 1.024 92 V CB -0.946 30.692 31.823 -0.309 0.000 0.651 92 V HN 0.509 nan 8.190 nan 0.000 0.449 93 N N -0.761 117.861 118.700 -0.130 0.000 2.104 93 N HA -0.246 4.494 4.740 -0.001 0.000 0.190 93 N C 1.915 177.379 175.510 -0.076 0.000 1.024 93 N CA 1.641 54.631 53.050 -0.101 0.000 0.853 93 N CB -0.307 38.157 38.487 -0.039 0.000 1.008 93 N HN 0.512 nan 8.380 nan 0.000 0.424 94 c N 0.789 119.363 118.600 -0.043 0.000 2.457 94 c HA 0.148 4.718 4.570 -0.001 0.000 0.278 94 c C 2.886 176.938 174.090 -0.064 0.000 1.309 94 c CA 0.715 57.034 56.329 -0.016 0.000 1.735 94 c CB -1.155 41.374 42.510 0.031 0.000 1.992 94 c HN 0.468 nan 8.230 nan 0.000 0.493 95 A N 0.393 123.198 122.820 -0.025 0.000 1.940 95 A HA -0.196 4.124 4.320 -0.001 0.000 0.219 95 A C 2.190 179.819 177.584 0.074 0.000 1.176 95 A CA 1.848 53.965 52.037 0.134 0.000 0.631 95 A CB -0.566 18.466 19.000 0.053 0.000 0.814 95 A HN 0.760 nan 8.150 nan 0.000 0.446 96 K N -0.252 120.059 120.400 -0.149 0.000 2.097 96 K HA -0.122 4.197 4.320 -0.001 0.000 0.206 96 K C 2.030 178.685 176.600 0.091 0.000 1.049 96 K CA 1.582 57.767 56.287 -0.171 0.000 0.933 96 K CB -0.134 32.058 32.500 -0.515 0.000 0.717 96 K HN 0.447 nan 8.250 nan 0.000 0.442 97 K N 0.640 121.055 120.400 0.025 0.000 2.057 97 K HA -0.046 4.273 4.320 -0.001 0.000 0.206 97 K C 2.073 178.671 176.600 -0.003 0.000 1.050 97 K CA 1.067 57.396 56.287 0.070 0.000 0.935 97 K CB -0.064 32.499 32.500 0.105 0.000 0.715 97 K HN 0.080 nan 8.250 nan 0.000 0.439 98 I N 0.424 120.837 120.570 -0.262 0.000 2.226 98 I HA -0.241 3.929 4.170 -0.001 0.000 0.245 98 I C 2.281 178.302 176.117 -0.160 0.000 1.100 98 I CA 0.914 61.873 61.300 -0.568 0.000 1.374 98 I CB -0.161 37.255 38.000 -0.972 0.000 1.057 98 I HN -0.021 nan 8.210 nan 0.000 0.413 99 V N -0.116 119.856 119.914 0.096 0.000 2.970 99 V HA -0.093 4.026 4.120 -0.001 0.000 0.260 99 V C 1.566 177.789 176.094 0.215 0.000 1.100 99 V CA 1.273 63.702 62.300 0.215 0.000 1.122 99 V CB -0.132 31.968 31.823 0.462 0.000 0.721 99 V HN 0.312 nan 8.190 nan 0.000 0.483 100 S N 1.365 117.191 115.700 0.209 0.000 3.227 100 S HA 0.096 4.566 4.470 -0.001 0.000 0.249 100 S C -0.036 174.641 174.600 0.130 0.000 1.322 100 S CA 0.064 58.369 58.200 0.176 0.000 1.253 100 S CB -0.642 62.669 63.200 0.185 0.000 1.076 100 S HN 0.750 nan 8.310 nan 0.000 0.471 101 D N -0.452 120.021 120.400 0.122 0.000 2.477 101 D HA 0.465 5.104 4.640 -0.001 0.000 0.234 101 D C 1.273 177.630 176.300 0.095 0.000 1.048 101 D CA -0.577 53.486 54.000 0.105 0.000 0.959 101 D CB 1.158 42.025 40.800 0.112 0.000 1.408 101 D HN 0.121 nan 8.370 nan 0.000 0.496 102 G N 0.984 109.832 108.800 0.080 0.000 2.462 102 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.220 102 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.220 102 G C 1.040 175.991 174.900 0.086 0.000 1.121 102 G CA 0.393 45.537 45.100 0.073 0.000 0.758 102 G HN 0.531 nan 8.290 nan 0.000 0.559 103 N N 0.919 119.672 118.700 0.089 0.000 2.412 103 N HA 0.089 4.829 4.740 -0.001 0.000 0.184 103 N C 1.859 177.427 175.510 0.097 0.000 1.101 103 N CA 0.840 53.947 53.050 0.095 0.000 0.881 103 N CB 0.273 38.810 38.487 0.082 0.000 0.969 103 N HN 0.399 nan 8.380 nan 0.000 0.459 104 G N 2.115 110.975 108.800 0.099 0.000 2.634 104 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.309 104 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.309 104 G C 0.847 175.654 174.900 -0.155 0.000 1.265 104 G CA 0.589 45.743 45.100 0.090 0.000 0.998 104 G HN 0.273 nan 8.290 nan 0.000 0.551 105 M N 1.700 120.933 119.600 -0.612 0.000 2.686 105 M HA 0.028 4.508 4.480 -0.001 0.000 0.246 105 M C 1.911 178.007 176.300 -0.339 0.000 1.096 105 M CA 0.531 55.286 55.300 -0.907 0.000 1.076 105 M CB -0.367 30.711 32.600 -2.537 0.000 1.504 105 M HN 0.435 nan 8.290 nan 0.000 0.524 106 N N 0.917 119.591 118.700 -0.043 0.000 2.573 106 N HA -0.051 4.689 4.740 -0.001 0.000 0.187 106 N C 1.506 177.071 175.510 0.091 0.000 1.107 106 N CA 0.790 53.986 53.050 0.243 0.000 0.918 106 N CB 0.070 38.693 38.487 0.227 0.000 0.966 106 N HN 0.350 nan 8.380 nan 0.000 0.448 107 A N -0.114 122.650 122.820 -0.093 0.000 2.121 107 A HA -0.080 4.240 4.320 -0.001 0.000 0.218 107 A C 0.581 177.915 177.584 -0.417 0.000 1.154 107 A CA 0.416 52.259 52.037 -0.324 0.000 0.679 107 A CB -0.088 18.509 19.000 -0.671 0.000 0.795 107 A HN 0.263 nan 8.150 nan 0.000 0.458 108 W N -0.078 121.217 121.300 -0.009 0.000 2.329 108 W HA 0.387 5.047 4.660 -0.001 0.000 0.312 108 W C 0.612 177.193 176.519 0.102 0.000 1.054 108 W CA -0.911 56.452 57.345 0.030 0.000 1.245 108 W CB 1.291 30.749 29.460 -0.003 0.000 1.255 108 W HN -0.054 nan 8.180 nan 0.000 0.436 109 V N 3.759 123.796 119.914 0.205 0.000 2.332 109 V HA -0.339 3.780 4.120 -0.001 0.000 0.248 109 V C 2.288 178.468 176.094 0.144 0.000 1.055 109 V CA 2.730 65.113 62.300 0.139 0.000 1.038 109 V CB -1.026 30.842 31.823 0.074 0.000 0.651 109 V HN 0.713 nan 8.190 nan 0.000 0.450 110 A N -1.088 121.844 122.820 0.187 0.000 1.933 110 A HA -0.281 4.039 4.320 -0.001 0.000 0.218 110 A C 1.952 179.604 177.584 0.113 0.000 1.175 110 A CA 1.936 54.056 52.037 0.138 0.000 0.628 110 A CB -0.855 18.251 19.000 0.178 0.000 0.814 110 A HN 0.754 nan 8.150 nan 0.000 0.444 111 W N 0.749 122.066 121.300 0.028 0.000 2.381 111 W HA -0.121 4.539 4.660 0.000 0.000 0.301 111 W C 2.333 178.826 176.519 -0.043 0.000 1.205 111 W CA 1.737 59.053 57.345 -0.048 0.000 1.285 111 W CB -0.115 29.300 29.460 -0.075 0.000 1.133 111 W HN 0.213 nan 8.180 nan 0.000 0.521 112 R N -0.058 120.491 120.500 0.082 0.000 2.081 112 R HA -0.169 4.171 4.340 -0.001 0.000 0.235 112 R C 1.703 177.864 176.300 -0.233 0.000 1.131 112 R CA 1.686 57.717 56.100 -0.115 0.000 0.960 112 R CB -0.788 29.555 30.300 0.072 0.000 0.856 112 R HN 0.249 nan 8.270 nan 0.000 0.436 113 N N -0.114 118.486 118.700 -0.166 0.000 2.333 113 N HA -0.037 4.702 4.740 -0.001 0.000 0.178 113 N C 1.378 176.711 175.510 -0.295 0.000 1.018 113 N CA 0.871 53.804 53.050 -0.194 0.000 0.882 113 N CB 0.166 38.571 38.487 -0.137 0.000 0.984 113 N HN 0.090 nan 8.380 nan 0.000 0.434 114 R N -1.069 119.199 120.500 -0.387 0.000 2.487 114 R HA 0.332 4.671 4.340 -0.001 0.000 0.272 114 R C 0.857 176.914 176.300 -0.404 0.000 0.928 114 R CA 0.099 55.883 56.100 -0.527 0.000 1.077 114 R CB 0.088 29.724 30.300 -1.106 0.000 1.265 114 R HN 0.228 nan 8.270 nan 0.000 0.537 115 c N 0.008 118.324 118.600 -0.473 0.000 2.683 115 c HA 0.259 4.828 4.570 -0.001 0.000 0.491 115 c C 1.146 174.848 174.090 -0.647 0.000 1.342 115 c CA -0.535 55.511 56.329 -0.471 0.000 2.476 115 c CB 0.371 42.586 42.510 -0.491 0.000 3.150 115 c HN 0.203 nan 8.230 nan 0.000 0.551 116 K N 1.422 121.107 120.400 -1.190 0.000 2.491 116 K HA 0.284 4.604 4.320 -0.001 0.000 0.279 116 K C 1.186 177.528 176.600 -0.430 0.000 1.026 116 K CA 1.325 56.954 56.287 -1.096 0.000 1.070 116 K CB -0.192 31.558 32.500 -1.250 0.000 0.887 116 K HN 0.698 nan 8.250 nan 0.000 0.481 117 G N 2.495 111.166 108.800 -0.214 0.000 2.184 117 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.264 117 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.264 117 G C 0.211 175.074 174.900 -0.061 0.000 0.975 117 G CA 0.802 45.844 45.100 -0.096 0.000 0.642 117 G HN 0.859 nan 8.290 nan 0.000 0.536 118 T N -2.455 112.062 114.554 -0.062 0.000 2.923 118 T HA 0.547 4.896 4.350 -0.001 0.000 0.281 118 T C -0.028 174.701 174.700 0.048 0.000 0.995 118 T CA 0.230 62.326 62.100 -0.006 0.000 0.985 118 T CB 1.954 70.830 68.868 0.014 0.000 1.114 118 T HN 0.045 nan 8.240 nan 0.000 0.548 119 D N 1.205 121.638 120.400 0.055 0.000 2.608 119 D HA 0.113 4.752 4.640 -0.001 0.000 0.224 119 D C 1.687 178.059 176.300 0.119 0.000 1.123 119 D CA -0.351 53.687 54.000 0.064 0.000 1.030 119 D CB -0.507 40.308 40.800 0.025 0.000 1.093 119 D HN 0.519 nan 8.370 nan 0.000 0.497 120 V N 0.998 121.024 119.914 0.186 0.000 2.688 120 V HA -0.220 3.899 4.120 -0.001 0.000 0.256 120 V C 2.032 178.308 176.094 0.304 0.000 1.084 120 V CA 1.347 63.847 62.300 0.333 0.000 1.103 120 V CB -0.572 31.433 31.823 0.303 0.000 0.688 120 V HN 0.421 nan 8.190 nan 0.000 0.480 121 Q N 1.189 121.095 119.800 0.175 0.000 2.297 121 Q HA -0.186 4.154 4.340 -0.001 0.000 0.208 121 Q C 2.174 178.223 176.000 0.081 0.000 0.981 121 Q CA 1.989 57.873 55.803 0.135 0.000 0.876 121 Q CB -0.394 28.397 28.738 0.089 0.000 0.921 121 Q HN 0.784 nan 8.270 nan 0.000 0.446 122 A N -0.379 122.442 122.820 0.002 0.000 2.024 122 A HA -0.177 4.142 4.320 -0.001 0.000 0.220 122 A C 1.514 178.947 177.584 -0.253 0.000 1.164 122 A CA 1.159 53.097 52.037 -0.165 0.000 0.643 122 A CB -1.135 17.692 19.000 -0.289 0.000 0.806 122 A HN 0.570 nan 8.150 nan 0.000 0.451 123 W N -0.024 121.330 121.300 0.091 0.000 2.699 123 W HA 0.114 4.774 4.660 0.000 0.000 0.249 123 W C 1.540 178.107 176.519 0.081 0.000 1.280 123 W CA 0.826 58.236 57.345 0.107 0.000 1.345 123 W CB -0.131 29.415 29.460 0.142 0.000 1.128 123 W HN 0.516 nan 8.180 nan 0.000 0.642 124 I N -2.406 118.274 120.570 0.184 0.000 4.081 124 I HA 0.353 4.522 4.170 -0.001 0.000 0.333 124 I C 0.935 177.089 176.117 0.061 0.000 1.413 124 I CA -0.654 60.722 61.300 0.126 0.000 1.110 124 I CB -0.303 37.774 38.000 0.129 0.000 1.082 124 I HN -0.327 nan 8.210 nan 0.000 0.402 125 R N 2.129 122.642 120.500 0.023 0.000 2.537 125 R HA 0.326 4.666 4.340 -0.001 0.000 0.280 125 R C 1.284 177.582 176.300 -0.003 0.000 1.058 125 R CA 1.436 57.533 56.100 -0.004 0.000 1.057 125 R CB 0.425 30.699 30.300 -0.045 0.000 0.973 125 R HN 0.551 nan 8.270 nan 0.000 0.438 126 G N 2.571 111.372 108.800 0.001 0.000 2.184 126 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.264 126 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.264 126 G C -0.102 174.805 174.900 0.012 0.000 0.975 126 G CA 0.213 45.315 45.100 0.003 0.000 0.642 126 G HN 0.651 nan 8.290 nan 0.000 0.536 127 c N 1.125 119.737 118.600 0.019 0.000 2.350 127 c HA 0.721 5.291 4.570 -0.001 0.000 0.348 127 c C 1.321 175.423 174.090 0.020 0.000 1.260 127 c CA -0.915 55.428 56.329 0.022 0.000 1.966 127 c CB 0.643 43.172 42.510 0.031 0.000 2.380 127 c HN 0.591 nan 8.230 nan 0.000 0.535 128 R N 0.000 120.510 120.500 0.017 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 128 R CA 0.000 56.109 56.100 0.015 0.000 0.921 128 R CB 0.000 30.307 30.300 0.012 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535