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 3dwt_1_F DATA FIRST_RESID 2 DATA SEQUENCE VQLVESGGGS VQAGGSLRLS cTASGGSXXS YSTFSLGWFR QAPGQEREAV DATA SEQUENCE AAIASMGGLT YYADSVKGRF TISRDNAKNT VTLQMNNLKP EDTAIYYcAA DATA SEQUENCE VRGYFMRLPS SHNFRYWGQG TQVTVSSR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.873 176.094 -0.368 0.000 1.182 2 V CA 0.000 62.021 62.300 -0.465 0.000 1.235 2 V CB 0.000 31.470 31.823 -0.589 0.000 1.184 3 Q N 0.394 120.028 119.800 -0.277 0.000 2.435 3 Q HA 0.829 5.169 4.340 0.000 0.000 0.282 3 Q C -1.986 173.945 176.000 -0.115 0.000 1.020 3 Q CA -1.011 54.710 55.803 -0.136 0.000 0.820 3 Q CB 2.806 31.506 28.738 -0.063 0.000 1.436 3 Q HN 0.807 nan 8.270 nan 0.000 0.395 4 L N 1.500 122.695 121.223 -0.046 0.000 2.356 4 L HA 0.696 5.036 4.340 0.000 0.000 0.277 4 L C -0.872 175.999 176.870 0.002 0.000 0.996 4 L CA -1.210 53.607 54.840 -0.037 0.000 0.822 4 L CB 2.106 44.142 42.059 -0.038 0.000 1.256 4 L HN 0.475 nan 8.230 nan 0.000 0.413 5 V N 2.119 122.033 119.914 -0.001 0.000 2.435 5 V HA 0.319 4.439 4.120 0.000 0.000 0.290 5 V C -0.167 175.959 176.094 0.055 0.000 1.030 5 V CA -0.660 61.656 62.300 0.027 0.000 0.881 5 V CB 1.809 33.640 31.823 0.013 0.000 0.983 5 V HN 0.707 nan 8.190 nan 0.000 0.445 6 E N 3.228 123.482 120.200 0.090 0.000 2.073 6 E HA 0.608 4.958 4.350 0.000 0.000 0.269 6 E C 0.227 176.911 176.600 0.140 0.000 0.917 6 E CA -0.098 56.397 56.400 0.160 0.000 0.757 6 E CB 1.415 31.238 29.700 0.205 0.000 1.111 6 E HN 0.909 nan 8.360 nan 0.000 0.410 7 S N 1.971 117.757 115.700 0.142 0.000 2.661 7 S HA 0.744 5.214 4.470 0.000 0.000 0.265 7 S C 0.833 175.470 174.600 0.060 0.000 1.225 7 S CA 0.026 58.275 58.200 0.081 0.000 0.986 7 S CB 0.428 63.664 63.200 0.061 0.000 1.008 7 S HN 0.653 nan 8.310 nan 0.000 0.565 8 G N -1.550 107.251 108.800 0.002 0.000 2.877 8 G HA2 0.519 4.480 3.960 0.000 0.000 0.279 8 G HA3 0.519 4.480 3.960 0.000 0.000 0.279 8 G C 0.720 175.582 174.900 -0.063 0.000 1.431 8 G CA 0.213 45.280 45.100 -0.056 0.000 0.883 8 G HN 2.891 nan 8.290 nan 0.000 0.547 9 G N -2.210 106.519 108.800 -0.117 0.000 2.515 9 G HA2 0.613 4.573 3.960 0.000 0.000 0.686 9 G HA3 0.613 4.573 3.960 0.000 0.000 0.686 9 G C 0.786 175.634 174.900 -0.086 0.000 1.274 9 G CA 0.730 45.764 45.100 -0.111 0.000 0.874 9 G HN 3.171 nan 8.290 nan 0.000 0.631 10 G N -1.271 107.483 108.800 -0.078 0.000 2.340 10 G HA2 0.659 4.619 3.960 0.000 0.000 0.282 10 G HA3 0.659 4.619 3.960 0.000 0.000 0.282 10 G C -0.185 174.683 174.900 -0.053 0.000 1.312 10 G CA 0.626 45.693 45.100 -0.055 0.000 0.942 10 G HN 2.583 nan 8.290 nan 0.000 0.495 11 S N -1.307 114.369 115.700 -0.039 0.000 2.451 11 S HA 0.822 5.292 4.470 0.000 0.000 0.301 11 S C -0.515 174.063 174.600 -0.037 0.000 1.116 11 S CA -0.183 57.998 58.200 -0.031 0.000 1.093 11 S CB 1.802 64.992 63.200 -0.016 0.000 1.017 11 S HN 2.058 nan 8.310 nan 0.000 0.482 12 V N 2.324 122.216 119.914 -0.038 0.000 3.078 12 V HA 0.538 4.658 4.120 0.000 0.000 0.311 12 V C -0.975 175.104 176.094 -0.025 0.000 1.138 12 V CA -0.863 61.414 62.300 -0.040 0.000 1.007 12 V CB 2.236 34.023 31.823 -0.061 0.000 1.045 12 V HN 1.086 nan 8.190 nan 0.000 0.432 13 Q N 2.523 122.309 119.800 -0.022 0.000 2.259 13 Q HA 0.682 5.022 4.340 0.000 0.000 0.249 13 Q C 0.172 176.165 176.000 -0.011 0.000 0.914 13 Q CA 0.012 55.807 55.803 -0.013 0.000 0.904 13 Q CB 1.498 30.228 28.738 -0.013 0.000 1.213 13 Q HN 1.165 nan 8.270 nan 0.000 0.428 14 A N 2.397 125.216 122.820 -0.003 0.000 2.603 14 A HA 0.273 4.593 4.320 0.000 0.000 0.235 14 A C 1.204 178.787 177.584 -0.001 0.000 1.035 14 A CA 1.017 53.056 52.037 0.003 0.000 0.755 14 A CB -0.792 18.212 19.000 0.008 0.000 0.954 14 A HN 1.318 nan 8.150 nan 0.000 0.511 15 G N 1.408 110.209 108.800 0.002 0.000 2.234 15 G HA2 -0.020 3.940 3.960 0.000 0.000 0.260 15 G HA3 -0.020 3.940 3.960 0.000 0.000 0.260 15 G C 1.061 175.952 174.900 -0.015 0.000 0.987 15 G CA 0.702 45.800 45.100 -0.003 0.000 0.625 15 G HN 2.116 nan 8.290 nan 0.000 0.532 16 G N -0.196 108.590 108.800 -0.023 0.000 2.572 16 G HA2 0.571 4.531 3.960 0.000 0.000 0.261 16 G HA3 0.571 4.531 3.960 0.000 0.000 0.261 16 G C 0.299 175.163 174.900 -0.060 0.000 1.197 16 G CA 1.051 46.128 45.100 -0.039 0.000 0.870 16 G HN 1.078 nan 8.290 nan 0.000 0.548 17 S N -1.125 114.529 115.700 -0.077 0.000 2.738 17 S HA 0.797 5.267 4.470 0.000 0.000 0.284 17 S C -0.657 173.853 174.600 -0.149 0.000 1.146 17 S CA -0.727 57.405 58.200 -0.114 0.000 0.997 17 S CB 0.767 63.907 63.200 -0.100 0.000 1.081 17 S HN 0.676 nan 8.310 nan 0.000 0.553 18 L N 1.881 122.980 121.223 -0.207 0.000 3.481 18 L HA 0.319 4.659 4.340 0.000 0.000 0.267 18 L C -1.141 175.543 176.870 -0.311 0.000 0.972 18 L CA -0.297 54.400 54.840 -0.238 0.000 1.150 18 L CB 1.377 43.278 42.059 -0.263 0.000 1.902 18 L HN 0.834 nan 8.230 nan 0.000 0.561 19 R N 5.499 125.848 120.500 -0.251 0.000 2.265 19 R HA 0.661 5.001 4.340 0.000 0.000 0.328 19 R C -1.497 174.638 176.300 -0.274 0.000 0.969 19 R CA -0.565 55.374 56.100 -0.269 0.000 0.832 19 R CB 0.995 31.192 30.300 -0.172 0.000 1.139 19 R HN 0.594 nan 8.270 nan 0.000 0.457 20 L N 2.611 123.580 121.223 -0.422 0.000 2.350 20 L HA 0.375 4.715 4.340 0.000 0.000 0.275 20 L C 0.230 176.986 176.870 -0.191 0.000 1.099 20 L CA -0.380 54.210 54.840 -0.416 0.000 0.808 20 L CB 1.731 43.258 42.059 -0.887 0.000 1.149 20 L HN 0.620 nan 8.230 nan 0.000 0.442 21 S N 1.454 117.217 115.700 0.104 0.000 2.548 21 S HA 0.598 5.068 4.470 0.000 0.000 0.286 21 S C -1.342 173.505 174.600 0.410 0.000 1.098 21 S CA -0.535 57.824 58.200 0.265 0.000 0.930 21 S CB 1.652 64.919 63.200 0.112 0.000 1.070 21 S HN 0.715 nan 8.310 nan 0.000 0.480 22 c N 3.510 122.326 118.600 0.360 0.000 2.535 22 c HA 0.835 5.405 4.570 0.000 0.000 0.319 22 c C -0.676 173.450 174.090 0.060 0.000 1.171 22 c CA -0.053 56.373 56.329 0.161 0.000 1.394 22 c CB 0.489 42.964 42.510 -0.059 0.000 1.990 22 c HN 0.889 nan 8.230 nan 0.000 0.466 23 T N 4.638 119.196 114.554 0.006 0.000 2.812 23 T HA 0.689 5.039 4.350 0.000 0.000 0.282 23 T C -0.182 174.475 174.700 -0.073 0.000 0.990 23 T CA -0.169 61.898 62.100 -0.055 0.000 0.960 23 T CB 1.508 70.339 68.868 -0.063 0.000 0.948 23 T HN 1.071 nan 8.240 nan 0.000 0.438 24 A N 2.997 125.757 122.820 -0.101 0.000 2.289 24 A HA 0.730 5.050 4.320 0.000 0.000 0.298 24 A C 0.477 177.977 177.584 -0.140 0.000 1.208 24 A CA -0.621 51.350 52.037 -0.110 0.000 0.845 24 A CB 0.213 19.181 19.000 -0.053 0.000 1.125 24 A HN 0.872 nan 8.150 nan 0.000 0.517 25 S N 1.489 117.112 115.700 -0.128 0.000 2.600 25 S HA 0.778 5.248 4.470 0.000 0.000 0.300 25 S C 0.324 174.862 174.600 -0.102 0.000 1.087 25 S CA -0.190 57.947 58.200 -0.105 0.000 0.965 25 S CB 1.184 64.338 63.200 -0.077 0.000 1.089 25 S HN 2.464 nan 8.310 nan 0.000 0.496 26 G N 0.253 109.010 108.800 -0.072 0.000 2.415 26 G HA2 0.348 4.309 3.960 0.000 0.000 0.189 26 G HA3 0.348 4.309 3.960 0.000 0.000 0.189 26 G C 0.320 175.187 174.900 -0.055 0.000 0.317 26 G CA 0.013 45.081 45.100 -0.052 0.000 0.991 26 G HN 1.554 nan 8.290 nan 0.000 0.415 27 G N 0.576 109.360 108.800 -0.025 0.000 2.753 27 G HA2 1.056 5.016 3.960 0.000 0.000 0.303 27 G HA3 1.056 5.016 3.960 0.000 0.000 0.303 27 G C -0.187 174.742 174.900 0.048 0.000 1.242 27 G CA 0.666 45.771 45.100 0.008 0.000 0.810 27 G HN 2.095 nan 8.290 nan 0.000 0.515 32 Y N 3.476 123.832 120.300 0.093 0.000 2.184 32 Y HA -0.018 4.532 4.550 0.000 0.000 0.290 32 Y C 2.604 178.615 175.900 0.186 0.000 1.129 32 Y CA 2.842 60.964 58.100 0.036 0.000 1.144 32 Y CB -0.536 37.899 38.460 -0.043 0.000 0.995 32 Y HN 0.805 nan 8.280 nan 0.000 0.513 33 S N -1.885 113.926 115.700 0.186 0.000 2.520 33 S HA -0.180 4.290 4.470 0.000 0.000 0.249 33 S C 1.581 176.218 174.600 0.061 0.000 0.983 33 S CA 1.495 59.751 58.200 0.093 0.000 0.958 33 S CB -0.996 62.262 63.200 0.097 0.000 0.750 33 S HN 0.486 nan 8.310 nan 0.000 0.527 34 T N 1.112 115.754 114.554 0.147 0.000 3.067 34 T HA 0.309 4.660 4.350 0.000 0.000 0.257 34 T C 0.047 174.716 174.700 -0.051 0.000 1.105 34 T CA 0.243 62.373 62.100 0.051 0.000 1.104 34 T CB -0.223 68.671 68.868 0.043 0.000 0.925 34 T HN 0.371 nan 8.240 nan 0.000 0.498 35 F N 1.298 121.136 119.950 -0.187 0.000 2.411 35 F HA 0.605 5.133 4.527 0.000 0.000 0.324 35 F C 0.669 176.356 175.800 -0.187 0.000 1.086 35 F CA -1.522 56.369 58.000 -0.183 0.000 1.028 35 F CB 1.022 39.884 39.000 -0.230 0.000 1.284 35 F HN -0.276 nan 8.300 nan 0.000 0.501 36 S N 1.385 117.130 115.700 0.075 0.000 2.532 36 S HA 0.769 5.239 4.470 0.000 0.000 0.299 36 S C -0.932 173.850 174.600 0.304 0.000 1.105 36 S CA -0.595 57.613 58.200 0.013 0.000 1.018 36 S CB 1.199 64.172 63.200 -0.379 0.000 1.021 36 S HN 0.345 nan 8.310 nan 0.000 0.483 37 L N 1.834 123.233 121.223 0.292 0.000 2.333 37 L HA 0.958 5.298 4.340 0.000 0.000 0.269 37 L C 0.476 177.511 176.870 0.274 0.000 1.010 37 L CA -0.466 54.538 54.840 0.274 0.000 0.818 37 L CB 1.907 44.014 42.059 0.081 0.000 1.306 37 L HN 0.776 nan 8.230 nan 0.000 0.430 38 G N -0.065 108.676 108.800 -0.097 0.000 2.746 38 G HA2 0.503 4.463 3.960 0.000 0.000 0.297 38 G HA3 0.503 4.463 3.960 0.000 0.000 0.297 38 G C -2.475 172.286 174.900 -0.232 0.000 1.426 38 G CA -0.498 44.525 45.100 -0.128 0.000 0.989 38 G HN 0.381 nan 8.290 nan 0.000 0.520 39 W N 1.082 122.386 121.300 0.007 0.000 2.391 39 W HA 0.713 5.373 4.660 0.000 0.000 0.311 39 W C -0.639 175.932 176.519 0.086 0.000 1.087 39 W CA -0.463 56.972 57.345 0.150 0.000 1.209 39 W CB 1.431 31.022 29.460 0.218 0.000 1.273 39 W HN 0.289 nan 8.180 nan 0.000 0.482 40 F N 2.178 122.307 119.950 0.297 0.000 2.594 40 F HA 0.699 5.226 4.527 0.001 0.000 0.335 40 F C 0.448 176.370 175.800 0.204 0.000 1.058 40 F CA -1.550 56.592 58.000 0.236 0.000 0.981 40 F CB 1.576 40.746 39.000 0.283 0.000 1.289 40 F HN 0.264 nan 8.300 nan 0.000 0.490 41 R N 0.633 121.261 120.500 0.214 0.000 2.781 41 R HA 0.711 5.051 4.340 0.000 0.000 0.269 41 R C -1.980 174.354 176.300 0.056 0.000 1.025 41 R CA -1.061 54.946 56.100 -0.156 0.000 0.914 41 R CB 2.424 32.176 30.300 -0.913 0.000 1.236 41 R HN 0.682 nan 8.270 nan 0.000 0.465 42 Q N 1.174 120.985 119.800 0.017 0.000 2.313 42 Q HA 0.517 4.857 4.340 0.000 0.000 0.255 42 Q C -1.917 174.116 176.000 0.055 0.000 0.944 42 Q CA -0.504 55.356 55.803 0.095 0.000 0.881 42 Q CB 2.394 31.273 28.738 0.234 0.000 1.375 42 Q HN 0.863 nan 8.270 nan 0.000 0.422 43 A N 4.128 126.972 122.820 0.040 0.000 2.269 43 A HA 0.818 5.138 4.320 0.000 0.000 0.319 43 A C -2.492 175.119 177.584 0.045 0.000 1.110 43 A CA -1.584 50.480 52.037 0.044 0.000 0.847 43 A CB 0.389 19.413 19.000 0.039 0.000 1.161 43 A HN 0.587 nan 8.150 nan 0.000 0.497 44 P HA 0.329 nan 4.420 nan 0.000 0.265 44 P C 0.907 178.225 177.300 0.029 0.000 1.222 44 P CA 1.810 64.932 63.100 0.036 0.000 0.767 44 P CB 0.595 32.315 31.700 0.034 0.000 0.801 45 G N 2.743 111.559 108.800 0.026 0.000 3.642 45 G HA2 -0.203 3.757 3.960 0.000 0.000 0.205 45 G HA3 -0.203 3.757 3.960 0.000 0.000 0.205 45 G C 0.076 174.988 174.900 0.020 0.000 1.526 45 G CA -0.519 44.593 45.100 0.020 0.000 1.097 45 G HN 0.530 nan 8.290 nan 0.000 0.596 46 Q N 1.648 121.461 119.800 0.023 0.000 2.524 46 Q HA 0.439 4.779 4.340 0.000 0.000 0.246 46 Q C 0.451 176.466 176.000 0.024 0.000 1.063 46 Q CA 0.366 56.182 55.803 0.022 0.000 0.945 46 Q CB 0.632 29.384 28.738 0.023 0.000 1.292 46 Q HN 0.696 nan 8.270 nan 0.000 0.518 47 E N 0.617 120.831 120.200 0.023 0.000 2.622 47 E HA 0.157 4.507 4.350 0.000 0.000 0.255 47 E C -0.356 176.267 176.600 0.038 0.000 1.313 47 E CA -0.577 55.836 56.400 0.021 0.000 1.011 47 E CB 0.518 30.230 29.700 0.021 0.000 1.173 47 E HN 0.280 nan 8.360 nan 0.000 0.601 48 R N 1.464 121.985 120.500 0.036 0.000 2.216 48 R HA 0.043 4.383 4.340 0.000 0.000 0.332 48 R C -0.357 176.037 176.300 0.157 0.000 1.056 48 R CA -0.088 56.068 56.100 0.093 0.000 0.901 48 R CB 0.328 30.643 30.300 0.025 0.000 1.039 48 R HN 0.494 nan 8.270 nan 0.000 0.456 49 E N 3.430 123.721 120.200 0.152 0.000 2.232 49 E HA 0.550 4.901 4.350 0.000 0.000 0.264 49 E C -1.168 175.473 176.600 0.068 0.000 0.973 49 E CA -1.179 55.285 56.400 0.106 0.000 0.849 49 E CB 1.511 31.227 29.700 0.026 0.000 1.198 49 E HN 0.539 nan 8.360 nan 0.000 0.407 50 A N 1.500 124.225 122.820 -0.159 0.000 2.316 50 A HA 0.407 4.727 4.320 0.000 0.000 0.284 50 A C 0.385 177.798 177.584 -0.284 0.000 1.115 50 A CA -0.672 50.991 52.037 -0.624 0.000 0.812 50 A CB 1.278 19.840 19.000 -0.730 0.000 1.064 50 A HN 0.495 nan 8.150 nan 0.000 0.489 51 V N 0.734 120.517 119.914 -0.218 0.000 2.854 51 V HA 0.519 4.639 4.120 0.000 0.000 0.236 51 V C 0.940 177.093 176.094 0.100 0.000 1.157 51 V CA 1.507 63.824 62.300 0.029 0.000 1.187 51 V CB 0.035 32.017 31.823 0.265 0.000 0.949 51 V HN 1.284 nan 8.190 nan 0.000 0.488 52 A N -0.868 122.008 122.820 0.092 0.000 2.605 52 A HA 0.916 5.236 4.320 0.000 0.000 0.294 52 A C -1.174 176.447 177.584 0.062 0.000 1.062 52 A CA 0.150 52.228 52.037 0.068 0.000 0.682 52 A CB 1.547 20.689 19.000 0.237 0.000 1.278 52 A HN 0.827 nan 8.150 nan 0.000 0.410 53 A N 0.334 123.181 122.820 0.044 0.000 2.587 53 A HA 0.872 5.192 4.320 0.000 0.000 0.293 53 A C -1.375 176.372 177.584 0.271 0.000 1.087 53 A CA -0.269 51.906 52.037 0.231 0.000 0.692 53 A CB 1.229 20.429 19.000 0.333 0.000 1.291 53 A HN 1.933 nan 8.150 nan 0.000 0.407 54 I N 0.889 121.651 120.570 0.321 0.000 2.534 54 I HA 0.623 4.793 4.170 0.000 0.000 0.286 54 I C 0.143 176.349 176.117 0.148 0.000 1.094 54 I CA -0.523 60.917 61.300 0.232 0.000 1.055 54 I CB 1.405 39.512 38.000 0.180 0.000 1.225 54 I HN 0.989 nan 8.210 nan 0.000 0.435 55 A N 4.906 127.763 122.820 0.062 0.000 2.313 55 A HA 0.629 4.949 4.320 0.000 0.000 0.261 55 A C 0.607 178.201 177.584 0.017 0.000 1.090 55 A CA 0.163 52.101 52.037 -0.165 0.000 0.807 55 A CB 0.537 19.398 19.000 -0.231 0.000 1.055 55 A HN 0.853 nan 8.150 nan 0.000 0.492 56 S N 0.864 116.570 115.700 0.011 0.000 2.305 56 S HA 0.459 4.929 4.470 0.000 0.000 0.239 56 S C 0.566 175.172 174.600 0.011 0.000 1.259 56 S CA 0.093 58.295 58.200 0.004 0.000 0.998 56 S CB -0.300 62.874 63.200 -0.043 0.000 0.967 56 S HN 0.978 nan 8.310 nan 0.000 0.469 57 M N 0.798 120.334 119.600 -0.107 0.000 3.770 57 M HA -0.159 4.321 4.480 0.000 0.000 0.160 57 M C 0.923 177.194 176.300 -0.049 0.000 1.484 57 M CA 0.751 55.937 55.300 -0.191 0.000 1.011 57 M CB -2.012 30.227 32.600 -0.603 0.000 1.324 57 M HN 1.431 nan 8.290 nan 0.000 0.418 58 G N 2.155 110.945 108.800 -0.016 0.000 2.402 58 G HA2 -0.174 3.786 3.960 0.000 0.000 0.300 58 G HA3 -0.174 3.786 3.960 0.000 0.000 0.300 58 G C 0.737 175.675 174.900 0.063 0.000 0.987 58 G CA 1.063 46.176 45.100 0.023 0.000 0.881 58 G HN 1.764 nan 8.290 nan 0.000 0.512 59 G N -0.901 107.947 108.800 0.080 0.000 2.924 59 G HA2 0.033 3.993 3.960 0.000 0.000 0.330 59 G HA3 0.033 3.993 3.960 0.000 0.000 0.330 59 G C 0.559 175.527 174.900 0.112 0.000 0.207 59 G CA 0.645 45.812 45.100 0.113 0.000 1.226 59 G HN 0.949 nan 8.290 nan 0.000 0.313 60 L N 1.841 123.154 121.223 0.150 0.000 2.440 60 L HA 0.768 5.108 4.340 0.000 0.000 0.262 60 L C 1.065 177.936 176.870 0.001 0.000 1.072 60 L CA -0.705 54.164 54.840 0.048 0.000 0.798 60 L CB 1.656 43.727 42.059 0.020 0.000 1.307 60 L HN 0.701 nan 8.230 nan 0.000 0.475 61 T N -2.505 111.896 114.554 -0.254 0.000 2.861 61 T HA 0.641 4.992 4.350 0.000 0.000 0.287 61 T C -1.155 173.174 174.700 -0.618 0.000 1.003 61 T CA -0.666 61.273 62.100 -0.269 0.000 0.977 61 T CB 1.254 70.049 68.868 -0.122 0.000 0.996 61 T HN 0.247 nan 8.240 nan 0.000 0.448 62 Y N 0.741 120.857 120.300 -0.307 0.000 2.442 62 Y HA 0.666 5.216 4.550 0.000 0.000 0.344 62 Y C -0.970 174.671 175.900 -0.431 0.000 0.976 62 Y CA -1.435 56.541 58.100 -0.205 0.000 1.040 62 Y CB 1.776 40.205 38.460 -0.051 0.000 1.228 62 Y HN 0.705 nan 8.280 nan 0.000 0.451 63 Y N 0.490 120.878 120.300 0.147 0.000 2.477 63 Y HA 0.726 5.276 4.550 0.000 0.000 0.347 63 Y C 0.262 176.174 175.900 0.021 0.000 0.981 63 Y CA -1.599 56.546 58.100 0.074 0.000 1.033 63 Y CB 1.701 40.187 38.460 0.043 0.000 1.245 63 Y HN 0.775 nan 8.280 nan 0.000 0.455 64 A N 1.490 124.385 122.820 0.124 0.000 2.448 64 A HA 0.080 4.401 4.320 0.000 0.000 0.239 64 A C 0.869 178.467 177.584 0.022 0.000 1.080 64 A CA 0.012 52.066 52.037 0.028 0.000 0.779 64 A CB 0.157 19.137 19.000 -0.033 0.000 1.026 64 A HN 0.910 nan 8.150 nan 0.000 0.499 65 D N 0.757 121.156 120.400 -0.002 0.000 2.084 65 D HA -0.157 4.484 4.640 0.000 0.000 0.194 65 D C 2.304 178.567 176.300 -0.063 0.000 0.990 65 D CA 2.131 56.121 54.000 -0.016 0.000 0.826 65 D CB -0.528 40.266 40.800 -0.011 0.000 0.971 65 D HN 0.716 nan 8.370 nan 0.000 0.453 66 S N 0.495 116.146 115.700 -0.081 0.000 2.488 66 S HA -0.139 4.331 4.470 0.000 0.000 0.246 66 S C 1.842 176.313 174.600 -0.215 0.000 0.992 66 S CA 1.342 59.472 58.200 -0.116 0.000 0.963 66 S CB -0.423 62.716 63.200 -0.102 0.000 0.754 66 S HN 0.259 nan 8.310 nan 0.000 0.519 67 V N -3.336 116.411 119.914 -0.278 0.000 3.398 67 V HA 0.457 4.577 4.120 0.000 0.000 0.298 67 V C 0.310 176.214 176.094 -0.315 0.000 1.496 67 V CA -0.621 61.370 62.300 -0.516 0.000 1.044 67 V CB -0.480 30.725 31.823 -1.030 0.000 0.880 67 V HN 0.294 nan 8.190 nan 0.000 0.443 68 K N 1.063 121.355 120.400 -0.179 0.000 2.401 68 K HA 0.466 4.787 4.320 0.000 0.000 0.278 68 K C 1.330 177.818 176.600 -0.188 0.000 1.018 68 K CA 1.230 57.395 56.287 -0.203 0.000 0.981 68 K CB 0.602 33.054 32.500 -0.079 0.000 0.933 68 K HN 0.699 nan 8.250 nan 0.000 0.477 69 G N 3.735 112.391 108.800 -0.241 0.000 2.358 69 G HA2 -0.295 3.665 3.960 0.000 0.000 0.224 69 G HA3 -0.295 3.665 3.960 0.000 0.000 0.224 69 G C 1.037 175.881 174.900 -0.093 0.000 1.073 69 G CA 0.337 45.352 45.100 -0.142 0.000 0.635 69 G HN 0.684 nan 8.290 nan 0.000 0.509 70 R N -0.711 119.761 120.500 -0.046 0.000 2.062 70 R HA 0.369 4.709 4.340 0.000 0.000 0.218 70 R C 0.655 177.078 176.300 0.204 0.000 1.161 70 R CA 0.456 56.611 56.100 0.091 0.000 0.994 70 R CB -0.097 30.311 30.300 0.181 0.000 0.888 70 R HN 0.255 nan 8.270 nan 0.000 0.442 71 F N 1.476 121.338 119.950 -0.147 0.000 2.429 71 F HA 0.206 4.733 4.527 0.000 0.000 0.348 71 F C 0.296 175.996 175.800 -0.167 0.000 1.109 71 F CA -0.156 57.780 58.000 -0.106 0.000 1.232 71 F CB 1.163 40.165 39.000 0.003 0.000 1.157 71 F HN -0.162 nan 8.300 nan 0.000 0.564 72 T N 4.817 119.452 114.554 0.135 0.000 2.965 72 T HA 0.397 4.747 4.350 0.000 0.000 0.306 72 T C -0.492 174.373 174.700 0.275 0.000 0.991 72 T CA -0.418 61.789 62.100 0.179 0.000 1.001 72 T CB 1.029 69.933 68.868 0.060 0.000 0.984 72 T HN 0.483 nan 8.240 nan 0.000 0.446 73 I N 3.765 124.626 120.570 0.484 0.000 2.396 73 I HA 0.676 4.847 4.170 0.000 0.000 0.292 73 I C 0.048 176.318 176.117 0.255 0.000 0.999 73 I CA 0.125 61.622 61.300 0.327 0.000 1.310 73 I CB 0.720 38.908 38.000 0.313 0.000 1.404 73 I HN 0.786 nan 8.210 nan 0.000 0.496 74 S N 6.955 122.791 115.700 0.227 0.000 2.638 74 S HA 0.753 5.223 4.470 0.000 0.000 0.274 74 S C -0.975 173.745 174.600 0.200 0.000 1.157 74 S CA -1.050 57.260 58.200 0.183 0.000 0.826 74 S CB 2.101 65.383 63.200 0.137 0.000 1.139 74 S HN 0.869 nan 8.310 nan 0.000 0.474 75 R N -0.029 120.575 120.500 0.174 0.000 2.740 75 R HA 0.684 5.025 4.340 0.000 0.000 0.273 75 R C -2.156 174.238 176.300 0.156 0.000 0.998 75 R CA -0.734 55.487 56.100 0.200 0.000 0.900 75 R CB 1.671 32.117 30.300 0.244 0.000 1.223 75 R HN 0.609 nan 8.270 nan 0.000 0.466 76 D N 1.470 121.953 120.400 0.139 0.000 2.420 76 D HA 0.184 4.824 4.640 0.000 0.000 0.255 76 D C -0.297 176.027 176.300 0.041 0.000 1.185 76 D CA -0.456 53.586 54.000 0.070 0.000 0.904 76 D CB 1.099 41.910 40.800 0.018 0.000 1.102 76 D HN 0.560 nan 8.370 nan 0.000 0.534 77 N N 1.919 120.697 118.700 0.129 0.000 2.289 77 N HA -0.149 4.591 4.740 0.000 0.000 0.184 77 N C 1.598 177.112 175.510 0.007 0.000 1.016 77 N CA 0.921 54.084 53.050 0.189 0.000 0.872 77 N CB 0.190 38.813 38.487 0.227 0.000 0.973 77 N HN 0.500 nan 8.380 nan 0.000 0.433 78 A N 1.438 124.252 122.820 -0.010 0.000 1.898 78 A HA -0.086 4.234 4.320 0.000 0.000 0.216 78 A C 1.976 179.501 177.584 -0.098 0.000 1.181 78 A CA 1.241 53.256 52.037 -0.036 0.000 0.620 78 A CB -0.157 18.835 19.000 -0.015 0.000 0.819 78 A HN 0.228 nan 8.150 nan 0.000 0.442 79 K N -0.868 119.453 120.400 -0.131 0.000 2.404 79 K HA 0.084 4.404 4.320 0.000 0.000 0.194 79 K C -0.502 175.909 176.600 -0.315 0.000 1.023 79 K CA 0.212 56.401 56.287 -0.164 0.000 1.094 79 K CB 0.097 32.534 32.500 -0.105 0.000 0.841 79 K HN 0.456 nan 8.250 nan 0.000 0.523 80 N N 1.478 119.835 118.700 -0.572 0.000 2.696 80 N HA -0.135 4.605 4.740 0.000 0.000 0.256 80 N C -1.500 173.490 175.510 -0.868 0.000 1.031 80 N CA 1.103 53.372 53.050 -1.302 0.000 0.730 80 N CB -1.210 36.792 38.487 -0.808 0.000 0.894 80 N HN 0.085 nan 8.380 nan 0.000 0.544 81 T N -0.878 113.375 114.554 -0.501 0.000 2.933 81 T HA 0.636 4.986 4.350 0.000 0.000 0.305 81 T C -0.280 174.497 174.700 0.128 0.000 1.092 81 T CA -0.604 61.437 62.100 -0.099 0.000 1.008 81 T CB 2.314 71.151 68.868 -0.051 0.000 1.102 81 T HN -0.051 nan 8.240 nan 0.000 0.469 82 V N 2.332 122.373 119.914 0.211 0.000 2.581 82 V HA 0.765 4.885 4.120 0.000 0.000 0.303 82 V C -0.125 176.217 176.094 0.412 0.000 1.041 82 V CA -0.695 61.791 62.300 0.310 0.000 0.907 82 V CB 2.030 34.010 31.823 0.261 0.000 0.994 82 V HN 1.031 nan 8.190 nan 0.000 0.442 83 T N 4.931 119.721 114.554 0.393 0.000 2.881 83 T HA 0.581 4.931 4.350 0.000 0.000 0.290 83 T C -1.048 173.741 174.700 0.149 0.000 1.000 83 T CA -0.303 61.955 62.100 0.265 0.000 0.978 83 T CB 1.608 70.551 68.868 0.125 0.000 0.997 83 T HN 0.433 nan 8.240 nan 0.000 0.443 84 L N 3.635 124.736 121.223 -0.204 0.000 2.316 84 L HA 0.605 4.945 4.340 0.000 0.000 0.280 84 L C -0.475 176.150 176.870 -0.408 0.000 1.006 84 L CA -0.543 54.038 54.840 -0.432 0.000 0.836 84 L CB 1.544 42.894 42.059 -1.182 0.000 1.221 84 L HN 0.555 nan 8.230 nan 0.000 0.418 85 Q N 5.397 125.051 119.800 -0.244 0.000 2.421 85 Q HA 0.465 4.805 4.340 0.000 0.000 0.242 85 Q C -1.294 174.479 176.000 -0.378 0.000 1.024 85 Q CA 0.143 55.789 55.803 -0.261 0.000 0.891 85 Q CB 0.816 29.479 28.738 -0.125 0.000 1.222 85 Q HN 0.671 nan 8.270 nan 0.000 0.483 86 M N 4.292 123.523 119.600 -0.615 0.000 2.063 86 M HA 0.300 4.780 4.480 0.000 0.000 0.348 86 M C 0.284 176.366 176.300 -0.363 0.000 1.180 86 M CA -0.454 54.320 55.300 -0.877 0.000 1.059 86 M CB 0.910 32.690 32.600 -1.365 0.000 1.544 86 M HN 0.534 nan 8.290 nan 0.000 0.447 87 N N 1.510 120.128 118.700 -0.137 0.000 2.319 87 N HA -0.009 4.731 4.740 0.000 0.000 0.189 87 N C 0.461 175.963 175.510 -0.014 0.000 1.042 87 N CA 0.935 53.947 53.050 -0.064 0.000 0.879 87 N CB 0.117 38.585 38.487 -0.033 0.000 1.052 87 N HN 0.543 nan 8.380 nan 0.000 0.446 88 N N 2.066 120.796 118.700 0.049 0.000 3.229 88 N HA 0.127 4.867 4.740 0.000 0.000 0.275 88 N C -0.795 174.764 175.510 0.083 0.000 1.225 88 N CA -0.084 52.992 53.050 0.045 0.000 1.119 88 N CB -0.291 38.218 38.487 0.037 0.000 1.392 88 N HN 0.169 nan 8.380 nan 0.000 0.520 89 L N 1.898 123.157 121.223 0.060 0.000 2.525 89 L HA 0.027 4.368 4.340 0.000 0.000 0.278 89 L C 0.695 177.607 176.870 0.069 0.000 1.218 89 L CA 0.596 55.488 54.840 0.086 0.000 0.878 89 L CB 0.345 42.410 42.059 0.009 0.000 1.127 89 L HN 0.150 nan 8.230 nan 0.000 0.492 90 K N 3.758 124.213 120.400 0.092 0.000 2.395 90 K HA 0.353 4.673 4.320 0.000 0.000 0.247 90 K C -1.940 174.701 176.600 0.068 0.000 0.973 90 K CA -1.697 54.626 56.287 0.061 0.000 0.828 90 K CB 1.646 34.176 32.500 0.050 0.000 1.272 90 K HN 0.100 nan 8.250 nan 0.000 0.439 91 P HA -0.219 nan 4.420 nan 0.000 0.220 91 P C 0.301 177.639 177.300 0.064 0.000 1.144 91 P CA 1.212 64.343 63.100 0.051 0.000 0.800 91 P CB 0.255 31.976 31.700 0.035 0.000 0.772 92 E N -0.732 119.506 120.200 0.063 0.000 2.347 92 E HA -0.130 4.220 4.350 0.000 0.000 0.196 92 E C 1.020 177.681 176.600 0.102 0.000 1.008 92 E CA 0.925 57.362 56.400 0.062 0.000 0.852 92 E CB -0.897 28.826 29.700 0.037 0.000 0.783 92 E HN 0.378 nan 8.360 nan 0.000 0.505 93 D N 1.110 121.602 120.400 0.153 0.000 2.289 93 D HA -0.026 4.614 4.640 0.000 0.000 0.207 93 D C 0.134 176.625 176.300 0.318 0.000 0.966 93 D CA 0.458 54.629 54.000 0.285 0.000 0.868 93 D CB -0.301 40.708 40.800 0.349 0.000 0.943 93 D HN -0.006 nan 8.370 nan 0.000 0.514 94 T N 1.636 116.305 114.554 0.191 0.000 2.778 94 T HA 0.374 4.724 4.350 0.000 0.000 0.282 94 T C 0.258 175.070 174.700 0.187 0.000 0.983 94 T CA 0.378 62.579 62.100 0.169 0.000 1.193 94 T CB 0.150 69.076 68.868 0.096 0.000 0.938 94 T HN 0.230 nan 8.240 nan 0.000 0.523 95 A N 3.763 126.739 122.820 0.261 0.000 2.441 95 A HA 0.524 4.844 4.320 0.000 0.000 0.295 95 A C -1.234 176.499 177.584 0.248 0.000 0.992 95 A CA -0.951 51.191 52.037 0.176 0.000 0.603 95 A CB 0.494 19.524 19.000 0.049 0.000 1.385 95 A HN 0.817 nan 8.150 nan 0.000 0.470 96 I N 1.050 121.671 120.570 0.084 0.000 2.325 96 I HA 0.590 4.760 4.170 0.000 0.000 0.291 96 I C -1.376 174.669 176.117 -0.120 0.000 1.019 96 I CA -0.489 60.814 61.300 0.004 0.000 1.302 96 I CB 0.243 38.156 38.000 -0.145 0.000 1.401 96 I HN 0.513 nan 8.210 nan 0.000 0.485 97 Y N 7.227 127.452 120.300 -0.125 0.000 2.326 97 Y HA 0.387 4.937 4.550 0.000 0.000 0.337 97 Y C -0.632 175.311 175.900 0.072 0.000 1.023 97 Y CA -0.272 57.877 58.100 0.083 0.000 1.143 97 Y CB 0.674 39.251 38.460 0.195 0.000 1.183 97 Y HN 0.400 nan 8.280 nan 0.000 0.485 98 Y N 1.313 121.911 120.300 0.496 0.000 2.387 98 Y HA 0.478 5.028 4.550 0.000 0.000 0.330 98 Y C 0.180 176.189 175.900 0.182 0.000 1.133 98 Y CA -0.949 57.376 58.100 0.376 0.000 1.152 98 Y CB 1.320 40.032 38.460 0.420 0.000 1.215 98 Y HN 0.621 nan 8.280 nan 0.000 0.466 99 c N 2.606 121.219 118.600 0.021 0.000 2.358 99 c HA 0.957 5.527 4.570 0.000 0.000 0.342 99 c C -0.254 173.568 174.090 -0.448 0.000 1.234 99 c CA -0.217 55.766 56.329 -0.576 0.000 1.969 99 c CB -0.844 41.264 42.510 -0.672 0.000 2.346 99 c HN 0.910 nan 8.230 nan 0.000 0.525 100 A N 3.558 125.971 122.820 -0.679 0.000 2.572 100 A HA 0.984 5.304 4.320 0.000 0.000 0.295 100 A C -0.960 176.366 177.584 -0.430 0.000 1.072 100 A CA 0.088 51.618 52.037 -0.844 0.000 0.691 100 A CB 1.387 19.280 19.000 -1.845 0.000 1.291 100 A HN 2.187 nan 8.150 nan 0.000 0.404 101 A N -0.142 122.681 122.820 0.005 0.000 2.606 101 A HA 0.876 5.196 4.320 0.000 0.000 0.293 101 A C -1.525 176.359 177.584 0.501 0.000 1.082 101 A CA -0.355 51.938 52.037 0.426 0.000 0.685 101 A CB 1.500 20.694 19.000 0.322 0.000 1.284 101 A HN 2.247 nan 8.150 nan 0.000 0.408 102 V N 0.994 121.136 119.914 0.379 0.000 2.969 102 V HA 0.566 4.686 4.120 0.000 0.000 0.304 102 V C -0.433 175.537 176.094 -0.206 0.000 1.192 102 V CA -0.696 61.612 62.300 0.013 0.000 0.962 102 V CB 2.008 33.714 31.823 -0.195 0.000 1.045 102 V HN 1.006 nan 8.190 nan 0.000 0.428 103 R N 3.651 123.846 120.500 -0.508 0.000 2.612 103 R HA 0.573 4.913 4.340 0.000 0.000 0.273 103 R C 0.170 176.241 176.300 -0.381 0.000 1.376 103 R CA 0.947 56.594 56.100 -0.755 0.000 1.171 103 R CB -0.170 29.641 30.300 -0.814 0.000 1.151 103 R HN 1.045 nan 8.270 nan 0.000 0.560 104 G N 1.656 110.287 108.800 -0.283 0.000 2.604 104 G HA2 0.179 4.139 3.960 0.000 0.000 0.242 104 G HA3 0.179 4.139 3.960 0.000 0.000 0.242 104 G C -2.265 172.565 174.900 -0.117 0.000 1.208 104 G CA -0.364 44.635 45.100 -0.167 0.000 0.912 104 G HN 0.351 nan 8.290 nan 0.000 0.502 105 Y N -0.622 119.508 120.300 -0.284 0.000 2.656 105 Y HA 0.708 5.258 4.550 0.000 0.000 0.334 105 Y C -1.800 173.906 175.900 -0.323 0.000 1.179 105 Y CA -1.827 56.020 58.100 -0.422 0.000 1.050 105 Y CB 1.898 40.207 38.460 -0.251 0.000 1.308 105 Y HN 1.205 nan 8.280 nan 0.000 0.456 106 F N 0.892 120.284 119.950 -0.929 0.000 2.799 106 F HA 0.581 5.108 4.527 0.000 0.000 0.316 106 F C -1.517 173.709 175.800 -0.957 0.000 1.155 106 F CA -1.583 55.957 58.000 -0.767 0.000 0.916 106 F CB 1.183 39.889 39.000 -0.491 0.000 1.294 106 F HN 0.348 nan 8.300 nan 0.000 0.447 107 M N 1.629 121.009 119.600 -0.367 0.000 2.911 107 M HA 0.473 4.953 4.480 0.000 0.000 0.381 107 M C -0.929 175.104 176.300 -0.444 0.000 1.287 107 M CA 0.111 55.205 55.300 -0.342 0.000 0.858 107 M CB 0.753 33.312 32.600 -0.069 0.000 1.385 107 M HN 0.680 nan 8.290 nan 0.000 0.504 108 R N 0.467 120.504 120.500 -0.773 0.000 2.692 108 R HA 0.452 4.793 4.340 0.000 0.000 0.269 108 R C -1.239 174.667 176.300 -0.657 0.000 1.030 108 R CA -1.034 54.751 56.100 -0.524 0.000 0.882 108 R CB 1.843 31.999 30.300 -0.240 0.000 1.250 108 R HN 0.111 nan 8.270 nan 0.000 0.465 109 L N 5.239 126.284 121.223 -0.297 0.000 2.565 109 L HA 0.217 4.557 4.340 0.000 0.000 0.275 109 L C -1.859 174.806 176.870 -0.341 0.000 1.137 109 L CA -0.736 53.965 54.840 -0.232 0.000 0.915 109 L CB -0.238 41.787 42.059 -0.057 0.000 1.232 109 L HN 0.542 nan 8.230 nan 0.000 0.473 110 P HA 0.085 nan 4.420 nan 0.000 0.278 110 P C -0.522 176.725 177.300 -0.089 0.000 1.270 110 P CA -0.254 62.550 63.100 -0.494 0.000 0.800 110 P CB 0.506 31.624 31.700 -0.969 0.000 1.142 111 S N -2.378 113.376 115.700 0.090 0.000 2.726 111 S HA 0.282 4.753 4.470 0.000 0.000 0.308 111 S C 1.361 176.276 174.600 0.524 0.000 1.115 111 S CA 0.095 58.461 58.200 0.276 0.000 0.965 111 S CB 0.854 64.132 63.200 0.128 0.000 1.145 111 S HN 0.529 nan 8.310 nan 0.000 0.532 112 S N 0.089 116.001 115.700 0.353 0.000 2.419 112 S HA -0.206 4.264 4.470 0.000 0.000 0.235 112 S C 1.346 176.025 174.600 0.131 0.000 1.019 112 S CA 1.181 59.401 58.200 0.034 0.000 0.982 112 S CB -1.092 62.006 63.200 -0.169 0.000 0.789 112 S HN 0.818 nan 8.310 nan 0.000 0.490 113 H N 1.426 120.633 119.070 0.229 0.000 2.524 113 H HA 0.206 4.762 4.556 0.000 0.000 0.282 113 H C 1.600 176.967 175.328 0.064 0.000 1.016 113 H CA 0.733 56.858 56.048 0.128 0.000 1.270 113 H CB -0.453 29.345 29.762 0.059 0.000 1.394 113 H HN 0.456 nan 8.280 nan 0.000 0.568 114 N N 0.263 119.021 118.700 0.096 0.000 2.494 114 N HA -0.042 4.698 4.740 0.000 0.000 0.182 114 N C -0.310 174.966 175.510 -0.391 0.000 1.076 114 N CA 0.279 53.215 53.050 -0.190 0.000 0.908 114 N CB 0.220 38.448 38.487 -0.432 0.000 0.967 114 N HN 0.087 nan 8.380 nan 0.000 0.449 115 F N -0.307 119.608 119.950 -0.058 0.000 2.523 115 F HA 0.355 4.882 4.527 0.000 0.000 0.329 115 F C 1.647 177.389 175.800 -0.097 0.000 1.061 115 F CA -0.935 56.962 58.000 -0.171 0.000 0.967 115 F CB 1.411 40.104 39.000 -0.512 0.000 1.218 115 F HN -0.156 nan 8.300 nan 0.000 0.480 116 R N -0.394 120.108 120.500 0.003 0.000 2.310 116 R HA 0.255 4.595 4.340 0.000 0.000 0.199 116 R C -0.770 175.564 176.300 0.057 0.000 0.891 116 R CA 0.058 56.144 56.100 -0.024 0.000 1.060 116 R CB -0.120 30.020 30.300 -0.267 0.000 1.188 116 R HN 0.545 nan 8.270 nan 0.000 0.607 117 Y N 0.633 120.975 120.300 0.071 0.000 2.341 117 Y HA 0.314 4.864 4.550 0.000 0.000 0.340 117 Y C -0.749 175.066 175.900 -0.142 0.000 0.997 117 Y CA -1.229 56.908 58.100 0.062 0.000 1.149 117 Y CB 0.846 39.362 38.460 0.092 0.000 1.171 117 Y HN -0.050 nan 8.280 nan 0.000 0.494 118 W N 1.202 122.589 121.300 0.144 0.000 2.781 118 W HA 0.629 5.289 4.660 0.000 0.000 0.345 118 W C 0.240 176.777 176.519 0.030 0.000 1.085 118 W CA -0.875 56.477 57.345 0.012 0.000 1.198 118 W CB 1.410 30.823 29.460 -0.078 0.000 1.423 118 W HN 0.574 nan 8.180 nan 0.000 0.532 119 G N 0.501 109.476 108.800 0.292 0.000 2.557 119 G HA2 0.213 4.173 3.960 0.000 0.000 0.292 119 G HA3 0.213 4.173 3.960 0.000 0.000 0.292 119 G C 0.220 175.308 174.900 0.314 0.000 1.237 119 G CA -0.360 44.873 45.100 0.222 0.000 0.978 119 G HN 0.448 nan 8.290 nan 0.000 0.498 120 Q N -0.494 119.448 119.800 0.236 0.000 2.425 120 Q HA 0.231 4.571 4.340 0.000 0.000 0.204 120 Q C 1.140 177.303 176.000 0.271 0.000 0.933 120 Q CA 0.796 56.738 55.803 0.231 0.000 0.939 120 Q CB 0.580 29.401 28.738 0.137 0.000 1.044 120 Q HN 1.108 nan 8.270 nan 0.000 0.513 121 G N 0.360 109.293 108.800 0.222 0.000 2.570 121 G HA2 -0.094 3.866 3.960 0.000 0.000 0.686 121 G HA3 -0.094 3.866 3.960 0.000 0.000 0.686 121 G C -0.851 174.035 174.900 -0.023 0.000 1.257 121 G CA -0.589 44.442 45.100 -0.115 0.000 0.846 121 G HN 0.008 nan 8.290 nan 0.000 0.627 122 T N 0.867 115.386 114.554 -0.058 0.000 3.335 122 T HA 0.451 4.801 4.350 0.000 0.000 0.321 122 T C -0.263 174.456 174.700 0.032 0.000 0.960 122 T CA -0.506 61.614 62.100 0.033 0.000 1.034 122 T CB 1.645 70.576 68.868 0.104 0.000 1.040 122 T HN 0.927 nan 8.240 nan 0.000 0.454 123 Q N 2.574 122.385 119.800 0.018 0.000 2.311 123 Q HA 0.410 4.750 4.340 0.000 0.000 0.272 123 Q C -1.025 174.988 176.000 0.023 0.000 1.012 123 Q CA 0.133 55.957 55.803 0.034 0.000 0.891 123 Q CB 0.425 29.177 28.738 0.022 0.000 1.201 123 Q HN 0.521 nan 8.270 nan 0.000 0.391 124 V N 4.674 124.625 119.914 0.061 0.000 2.443 124 V HA 0.448 4.569 4.120 0.000 0.000 0.293 124 V C -0.673 175.444 176.094 0.038 0.000 1.021 124 V CA -0.689 61.603 62.300 -0.015 0.000 0.848 124 V CB 2.063 33.781 31.823 -0.174 0.000 0.998 124 V HN 0.870 nan 8.190 nan 0.000 0.424 125 T N 4.542 119.098 114.554 0.004 0.000 2.786 125 T HA 0.605 4.955 4.350 0.000 0.000 0.283 125 T C -0.450 174.254 174.700 0.007 0.000 0.992 125 T CA -0.394 61.718 62.100 0.021 0.000 0.954 125 T CB 1.662 70.540 68.868 0.017 0.000 0.934 125 T HN 0.311 nan 8.240 nan 0.000 0.440 126 V N 3.907 123.835 119.914 0.024 0.000 2.448 126 V HA 0.712 4.832 4.120 0.000 0.000 0.295 126 V C 0.026 176.132 176.094 0.020 0.000 1.025 126 V CA -0.750 61.559 62.300 0.016 0.000 0.859 126 V CB 1.689 33.531 31.823 0.030 0.000 0.988 126 V HN 1.058 nan 8.190 nan 0.000 0.431 127 S N 2.518 118.224 115.700 0.010 0.000 2.568 127 S HA 0.676 5.146 4.470 0.000 0.000 0.293 127 S C -0.225 174.380 174.600 0.008 0.000 1.089 127 S CA -0.657 57.550 58.200 0.011 0.000 0.945 127 S CB 1.803 65.007 63.200 0.008 0.000 1.077 127 S HN 0.712 nan 8.310 nan 0.000 0.485 128 S N 0.539 116.245 115.700 0.009 0.000 2.580 128 S HA 0.706 5.176 4.470 0.000 0.000 0.266 128 S C 0.333 174.936 174.600 0.004 0.000 1.354 128 S CA 0.566 58.770 58.200 0.007 0.000 1.008 128 S CB 0.041 63.246 63.200 0.008 0.000 0.898 128 S HN 1.597 nan 8.310 nan 0.000 0.555 129 R N 0.000 120.501 120.500 0.002 0.000 2.786 129 R HA 0.000 4.340 4.340 0.000 0.000 0.208 129 R CA 0.000 nan 56.100 nan 0.000 0.921 129 R CB 0.000 nan 30.300 nan 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535