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 3bwu_1_D DATA FIRST_RESID 2 DATA SEQUENCE LYFNPRFLAD DPQAVADLSR FENGQELPPG TYRVDIYLNN GYMATRDVTF DATA SEQUENCE NTGDSEQGIV PcLTRAQLAS MGLNTASVAG MNLLADDAcV PLTTMVQDAT DATA SEQUENCE AHLDVGQQRL NLTIPQAFMS N 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.835 176.870 -0.058 0.000 1.165 2 L CA 0.000 54.790 54.840 -0.084 0.000 0.813 2 L CB 0.000 42.034 42.059 -0.041 0.000 0.961 3 Y N 3.745 123.834 120.300 -0.352 0.000 2.457 3 Y HA 0.717 5.267 4.550 0.001 0.000 0.343 3 Y C -1.694 173.936 175.900 -0.450 0.000 0.994 3 Y CA -0.797 57.157 58.100 -0.243 0.000 1.031 3 Y CB 1.797 40.197 38.460 -0.100 0.000 1.246 3 Y HN 0.298 nan 8.280 nan 0.000 0.449 4 F N 4.161 123.715 119.950 -0.661 0.000 2.520 4 F HA 0.313 4.841 4.527 0.001 0.000 0.322 4 F C 0.073 175.391 175.800 -0.803 0.000 1.103 4 F CA -1.101 56.615 58.000 -0.474 0.000 0.926 4 F CB 1.296 40.193 39.000 -0.171 0.000 1.154 4 F HN 0.508 nan 8.300 nan 0.000 0.453 5 N N 4.360 122.956 118.700 -0.173 0.000 2.434 5 N HA 0.065 4.805 4.740 0.000 0.000 0.268 5 N C -1.832 173.645 175.510 -0.055 0.000 1.256 5 N CA -1.276 51.703 53.050 -0.119 0.000 0.914 5 N CB 1.191 39.627 38.487 -0.085 0.000 1.088 5 N HN 0.252 nan 8.380 nan 0.000 0.478 6 P HA -0.106 nan 4.420 nan 0.000 0.218 6 P C 1.189 178.478 177.300 -0.018 0.000 1.148 6 P CA 0.875 63.972 63.100 -0.005 0.000 0.822 6 P CB 0.314 32.026 31.700 0.020 0.000 0.784 7 R N -1.681 118.755 120.500 -0.106 0.000 2.152 7 R HA -0.035 4.306 4.340 0.000 0.000 0.232 7 R C 2.149 178.391 176.300 -0.098 0.000 1.117 7 R CA 1.061 57.078 56.100 -0.138 0.000 0.981 7 R CB -2.124 28.039 30.300 -0.229 0.000 0.870 7 R HN 0.412 nan 8.270 nan 0.000 0.451 8 F N -0.013 119.941 119.950 0.007 0.000 2.365 8 F HA 0.094 4.621 4.527 -0.000 0.000 0.300 8 F C 1.653 177.443 175.800 -0.017 0.000 1.090 8 F CA 0.755 58.752 58.000 -0.004 0.000 1.408 8 F CB 0.111 39.107 39.000 -0.006 0.000 1.060 8 F HN 0.047 nan 8.300 nan 0.000 0.534 9 L N -0.413 120.899 121.223 0.148 0.000 3.062 9 L HA 0.307 4.647 4.340 0.000 0.000 0.255 9 L C 1.823 178.726 176.870 0.055 0.000 1.274 9 L CA -0.297 54.593 54.840 0.083 0.000 1.047 9 L CB -0.088 42.011 42.059 0.066 0.000 1.402 9 L HN 0.028 nan 8.230 nan 0.000 0.550 10 A N 0.633 123.483 122.820 0.049 0.000 2.024 10 A HA -0.216 4.104 4.320 0.000 0.000 0.220 10 A C 1.685 179.285 177.584 0.028 0.000 1.164 10 A CA 1.993 54.047 52.037 0.028 0.000 0.643 10 A CB -0.254 18.757 19.000 0.018 0.000 0.806 10 A HN 0.621 nan 8.150 nan 0.000 0.451 11 D N -0.937 119.483 120.400 0.033 0.000 2.340 11 D HA 0.068 4.708 4.640 0.000 0.000 0.217 11 D C -0.204 176.112 176.300 0.026 0.000 1.081 11 D CA 0.061 54.077 54.000 0.027 0.000 0.842 11 D CB -0.256 40.560 40.800 0.026 0.000 0.934 11 D HN 0.278 nan 8.370 nan 0.000 0.511 12 D N 0.963 121.382 120.400 0.031 0.000 2.428 12 D HA 0.202 4.842 4.640 0.000 0.000 0.221 12 D C -1.760 174.556 176.300 0.026 0.000 1.123 12 D CA -2.344 51.675 54.000 0.032 0.000 0.869 12 D CB 1.844 42.672 40.800 0.045 0.000 1.032 12 D HN -0.183 nan 8.370 nan 0.000 0.506 13 P HA -0.097 nan 4.420 nan 0.000 0.222 13 P C 0.469 177.775 177.300 0.011 0.000 1.147 13 P CA 0.871 63.980 63.100 0.014 0.000 0.790 13 P CB 0.297 32.003 31.700 0.010 0.000 0.780 14 Q N -1.160 118.647 119.800 0.011 0.000 2.247 14 Q HA 0.280 4.620 4.340 0.000 0.000 0.205 14 Q C 1.817 177.819 176.000 0.003 0.000 0.896 14 Q CA 0.169 55.973 55.803 0.002 0.000 0.950 14 Q CB -0.841 27.894 28.738 -0.006 0.000 1.054 14 Q HN 0.113 nan 8.270 nan 0.000 0.482 15 A N -0.032 122.799 122.820 0.019 0.000 1.903 15 A HA -0.242 4.078 4.320 0.000 0.000 0.219 15 A C 2.056 179.655 177.584 0.025 0.000 1.191 15 A CA 2.046 54.102 52.037 0.032 0.000 0.638 15 A CB -0.888 18.134 19.000 0.037 0.000 0.823 15 A HN 0.279 nan 8.150 nan 0.000 0.451 16 V N -0.294 119.631 119.914 0.019 0.000 2.252 16 V HA -0.311 3.810 4.120 0.000 0.000 0.249 16 V C 3.070 179.166 176.094 0.002 0.000 1.056 16 V CA 2.340 64.652 62.300 0.019 0.000 1.022 16 V CB -1.418 30.415 31.823 0.017 0.000 0.641 16 V HN 0.684 nan 8.190 nan 0.000 0.445 17 A N -0.178 122.631 122.820 -0.019 0.000 1.858 17 A HA -0.255 4.065 4.320 0.000 0.000 0.216 17 A C 2.025 179.544 177.584 -0.109 0.000 1.190 17 A CA 2.091 54.098 52.037 -0.049 0.000 0.617 17 A CB -0.752 18.218 19.000 -0.049 0.000 0.827 17 A HN 0.555 nan 8.150 nan 0.000 0.443 18 D N 0.068 120.388 120.400 -0.134 0.000 2.104 18 D HA -0.131 4.509 4.640 0.000 0.000 0.194 18 D C 1.991 178.125 176.300 -0.277 0.000 0.994 18 D CA 1.170 54.981 54.000 -0.315 0.000 0.830 18 D CB -0.457 40.252 40.800 -0.151 0.000 0.959 18 D HN 0.429 nan 8.370 nan 0.000 0.452 19 L N 0.473 121.698 121.223 0.003 0.000 2.012 19 L HA -0.204 4.136 4.340 0.000 0.000 0.210 19 L C 2.610 179.550 176.870 0.116 0.000 1.073 19 L CA 1.135 56.060 54.840 0.141 0.000 0.748 19 L CB -0.497 41.637 42.059 0.125 0.000 0.891 19 L HN 0.013 nan 8.230 nan 0.000 0.431 20 S N -0.269 115.454 115.700 0.039 0.000 2.359 20 S HA -0.227 4.243 4.470 0.000 0.000 0.223 20 S C 2.144 176.756 174.600 0.019 0.000 1.039 20 S CA 1.476 59.700 58.200 0.041 0.000 1.042 20 S CB -0.102 63.106 63.200 0.014 0.000 0.915 20 S HN 0.309 nan 8.310 nan 0.000 0.439 21 R N -0.719 119.728 120.500 -0.089 0.000 2.073 21 R HA -0.057 4.283 4.340 0.000 0.000 0.234 21 R C 2.104 178.383 176.300 -0.034 0.000 1.134 21 R CA 1.801 57.823 56.100 -0.130 0.000 0.952 21 R CB -0.574 29.549 30.300 -0.295 0.000 0.850 21 R HN 0.429 nan 8.270 nan 0.000 0.433 22 F N 1.337 121.316 119.950 0.050 0.000 2.134 22 F HA -0.136 4.390 4.527 -0.000 0.000 0.299 22 F C 2.108 178.030 175.800 0.203 0.000 1.097 22 F CA 1.218 59.265 58.000 0.078 0.000 1.264 22 F CB -0.570 38.406 39.000 -0.040 0.000 1.001 22 F HN 0.058 nan 8.300 nan 0.000 0.479 23 E N -0.509 119.931 120.200 0.400 0.000 2.338 23 E HA -0.131 4.219 4.350 0.000 0.000 0.197 23 E C 1.169 177.880 176.600 0.185 0.000 1.007 23 E CA 0.548 57.129 56.400 0.302 0.000 0.849 23 E CB -0.276 29.573 29.700 0.248 0.000 0.774 23 E HN 0.449 nan 8.360 nan 0.000 0.506 24 N N -0.406 118.386 118.700 0.154 0.000 2.268 24 N HA 0.027 4.767 4.740 0.000 0.000 0.204 24 N C 0.632 176.204 175.510 0.103 0.000 1.124 24 N CA 0.569 53.680 53.050 0.102 0.000 0.838 24 N CB 1.358 39.885 38.487 0.067 0.000 0.994 24 N HN 0.231 nan 8.380 nan 0.000 0.489 25 G N 1.358 110.246 108.800 0.147 0.000 2.176 25 G HA2 -0.279 3.681 3.960 0.000 0.000 0.232 25 G HA3 -0.279 3.681 3.960 0.000 0.000 0.232 25 G C 0.082 175.064 174.900 0.135 0.000 0.986 25 G CA -0.228 44.951 45.100 0.132 0.000 0.643 25 G HN 0.444 nan 8.290 nan 0.000 0.522 26 Q N 0.360 120.246 119.800 0.142 0.000 2.364 26 Q HA 0.464 4.804 4.340 0.000 0.000 0.267 26 Q C 1.307 177.437 176.000 0.216 0.000 0.999 26 Q CA 0.291 56.163 55.803 0.115 0.000 0.886 26 Q CB 0.468 29.218 28.738 0.020 0.000 1.243 26 Q HN 0.537 nan 8.270 nan 0.000 0.415 27 E N 2.229 122.508 120.200 0.132 0.000 2.102 27 E HA 0.015 4.365 4.350 0.000 0.000 0.190 27 E C -0.435 176.269 176.600 0.173 0.000 0.971 27 E CA 0.334 56.806 56.400 0.119 0.000 0.821 27 E CB 0.440 30.146 29.700 0.010 0.000 0.777 27 E HN 0.376 nan 8.360 nan 0.000 0.460 28 L N 0.771 122.042 121.223 0.081 0.000 2.436 28 L HA 0.393 4.734 4.340 0.000 0.000 0.268 28 L C -2.814 174.055 176.870 -0.002 0.000 0.974 28 L CA -2.319 52.528 54.840 0.010 0.000 0.826 28 L CB 1.983 43.908 42.059 -0.223 0.000 1.291 28 L HN -0.243 nan 8.230 nan 0.000 0.406 29 P HA 0.401 nan 4.420 nan 0.000 0.276 29 P C -2.707 174.671 177.300 0.131 0.000 1.261 29 P CA -1.455 61.632 63.100 -0.022 0.000 0.800 29 P CB -0.209 31.468 31.700 -0.038 0.000 1.066 30 P HA 0.342 nan 4.420 nan 0.000 0.267 30 P C 0.113 177.466 177.300 0.090 0.000 1.200 30 P CA 0.707 63.882 63.100 0.126 0.000 0.772 30 P CB 0.183 31.914 31.700 0.053 0.000 0.855 31 G N 0.218 109.008 108.800 -0.015 0.000 2.324 31 G HA2 0.338 4.298 3.960 0.000 0.000 0.293 31 G HA3 0.338 4.298 3.960 0.000 0.000 0.293 31 G C -1.650 172.873 174.900 -0.628 0.000 1.297 31 G CA -0.538 44.352 45.100 -0.350 0.000 0.853 31 G HN 0.366 nan 8.290 nan 0.000 0.535 32 T N 0.969 115.107 114.554 -0.694 0.000 2.770 32 T HA 0.668 5.018 4.350 0.000 0.000 0.283 32 T C -1.403 172.983 174.700 -0.522 0.000 0.988 32 T CA 0.053 61.893 62.100 -0.433 0.000 0.957 32 T CB 0.634 69.389 68.868 -0.187 0.000 0.930 32 T HN 0.379 nan 8.240 nan 0.000 0.443 33 Y N 1.057 121.453 120.300 0.161 0.000 2.462 33 Y HA 0.615 5.165 4.550 0.000 0.000 0.346 33 Y C 0.209 176.178 175.900 0.115 0.000 0.976 33 Y CA -1.672 56.490 58.100 0.103 0.000 1.044 33 Y CB 1.234 39.717 38.460 0.039 0.000 1.230 33 Y HN 0.386 nan 8.280 nan 0.000 0.455 34 R N 2.447 123.088 120.500 0.234 0.000 2.296 34 R HA 0.539 4.879 4.340 0.000 0.000 0.323 34 R C -1.301 175.099 176.300 0.168 0.000 1.067 34 R CA -0.317 55.880 56.100 0.162 0.000 0.946 34 R CB -0.368 30.000 30.300 0.113 0.000 0.991 34 R HN 0.600 nan 8.270 nan 0.000 0.448 35 V N 0.129 120.150 119.914 0.178 0.000 3.040 35 V HA 0.596 4.717 4.120 0.000 0.000 0.312 35 V C -0.920 175.281 176.094 0.178 0.000 1.115 35 V CA -1.173 61.235 62.300 0.181 0.000 0.998 35 V CB 2.573 34.545 31.823 0.248 0.000 1.042 35 V HN 0.598 nan 8.190 nan 0.000 0.433 36 D N 2.903 123.433 120.400 0.216 0.000 2.280 36 D HA 0.530 5.170 4.640 0.000 0.000 0.243 36 D C -0.264 176.206 176.300 0.283 0.000 1.129 36 D CA 0.265 54.440 54.000 0.291 0.000 0.848 36 D CB 1.820 42.872 40.800 0.421 0.000 1.107 36 D HN 0.589 nan 8.370 nan 0.000 0.471 37 I N 2.675 123.304 120.570 0.098 0.000 2.331 37 I HA 0.217 4.387 4.170 0.000 0.000 0.292 37 I C -0.436 175.636 176.117 -0.075 0.000 0.998 37 I CA -0.689 60.646 61.300 0.059 0.000 1.267 37 I CB 0.573 38.548 38.000 -0.041 0.000 1.386 37 I HN 0.167 nan 8.210 nan 0.000 0.476 38 Y N 6.110 126.445 120.300 0.058 0.000 2.429 38 Y HA 0.583 5.134 4.550 0.001 0.000 0.342 38 Y C -0.476 175.445 175.900 0.036 0.000 1.004 38 Y CA -0.941 57.196 58.100 0.062 0.000 1.075 38 Y CB 2.118 40.640 38.460 0.104 0.000 1.214 38 Y HN 0.373 nan 8.280 nan 0.000 0.455 39 L N 4.394 125.699 121.223 0.136 0.000 2.376 39 L HA 0.515 4.855 4.340 0.000 0.000 0.275 39 L C -0.606 176.327 176.870 0.106 0.000 0.987 39 L CA -0.704 54.193 54.840 0.094 0.000 0.828 39 L CB 1.038 43.117 42.059 0.032 0.000 1.249 39 L HN 0.749 nan 8.230 nan 0.000 0.409 40 N N 3.868 122.630 118.700 0.103 0.000 2.740 40 N HA -0.263 4.478 4.740 0.000 0.000 0.248 40 N C 0.508 176.086 175.510 0.112 0.000 1.062 40 N CA 1.230 54.335 53.050 0.091 0.000 0.704 40 N CB -1.316 37.214 38.487 0.072 0.000 0.968 40 N HN 0.878 nan 8.380 nan 0.000 0.547 41 N N -2.688 116.105 118.700 0.154 0.000 2.909 41 N HA -0.149 4.591 4.740 0.000 0.000 0.242 41 N C 0.118 175.802 175.510 0.291 0.000 0.975 41 N CA 1.660 54.822 53.050 0.186 0.000 0.921 41 N CB -1.097 37.453 38.487 0.104 0.000 1.112 41 N HN 0.680 nan 8.380 nan 0.000 0.581 42 G N -0.017 108.934 108.800 0.253 0.000 2.343 42 G HA2 0.412 4.372 3.960 0.000 0.000 0.319 42 G HA3 0.412 4.372 3.960 0.000 0.000 0.319 42 G C -0.853 174.093 174.900 0.078 0.000 1.126 42 G CA -0.497 44.718 45.100 0.193 0.000 0.889 42 G HN 0.296 nan 8.290 nan 0.000 0.457 43 Y N 3.893 124.072 120.300 -0.201 0.000 2.569 43 Y HA 0.178 4.728 4.550 0.000 0.000 0.332 43 Y C 1.142 176.833 175.900 -0.347 0.000 1.120 43 Y CA -0.221 57.461 58.100 -0.698 0.000 1.416 43 Y CB 0.772 38.901 38.460 -0.552 0.000 1.210 43 Y HN 0.375 nan 8.280 nan 0.000 0.528 44 M N 4.623 123.649 119.600 -0.956 0.000 2.738 44 M HA 0.398 4.879 4.480 0.000 0.000 0.256 44 M C 0.338 176.117 176.300 -0.868 0.000 1.253 44 M CA 1.015 55.916 55.300 -0.665 0.000 1.223 44 M CB -0.593 31.793 32.600 -0.357 0.000 1.263 44 M HN 0.672 nan 8.290 nan 0.000 0.521 45 A N -0.498 121.714 122.820 -1.013 0.000 2.544 45 A HA 0.600 4.921 4.320 0.000 0.000 0.291 45 A C -1.132 176.303 177.584 -0.248 0.000 1.055 45 A CA -0.569 51.113 52.037 -0.592 0.000 0.651 45 A CB 0.616 19.455 19.000 -0.268 0.000 1.296 45 A HN 0.111 nan 8.150 nan 0.000 0.431 46 T N 1.356 115.920 114.554 0.017 0.000 2.815 46 T HA 0.724 5.074 4.350 0.000 0.000 0.289 46 T C -0.255 174.484 174.700 0.064 0.000 1.000 46 T CA -0.355 61.814 62.100 0.116 0.000 0.958 46 T CB 0.548 69.533 68.868 0.195 0.000 0.944 46 T HN 1.008 nan 8.240 nan 0.000 0.442 47 R N 0.842 121.379 120.500 0.061 0.000 2.752 47 R HA 0.537 4.877 4.340 0.000 0.000 0.277 47 R C -2.039 174.302 176.300 0.067 0.000 1.024 47 R CA -1.082 55.046 56.100 0.047 0.000 0.866 47 R CB 0.501 30.808 30.300 0.013 0.000 1.278 47 R HN 0.183 nan 8.270 nan 0.000 0.473 48 D N 0.672 121.104 120.400 0.052 0.000 2.425 48 D HA 0.343 4.984 4.640 0.000 0.000 0.247 48 D C -0.647 175.683 176.300 0.051 0.000 1.147 48 D CA 0.183 54.220 54.000 0.063 0.000 0.879 48 D CB 1.448 42.265 40.800 0.027 0.000 1.179 48 D HN 0.303 nan 8.370 nan 0.000 0.456 49 V N 2.405 122.381 119.914 0.103 0.000 2.588 49 V HA 0.286 4.406 4.120 0.000 0.000 0.304 49 V C 0.246 176.354 176.094 0.023 0.000 1.042 49 V CA -0.797 61.513 62.300 0.017 0.000 0.877 49 V CB 2.280 34.095 31.823 -0.013 0.000 0.996 49 V HN 0.473 nan 8.190 nan 0.000 0.425 50 T N 5.437 119.923 114.554 -0.113 0.000 2.780 50 T HA 0.555 4.905 4.350 0.000 0.000 0.294 50 T C -0.581 174.006 174.700 -0.188 0.000 0.949 50 T CA 0.298 62.346 62.100 -0.087 0.000 1.074 50 T CB 0.031 68.843 68.868 -0.093 0.000 0.910 50 T HN 0.319 nan 8.240 nan 0.000 0.501 51 F N 3.468 123.400 119.950 -0.029 0.000 2.427 51 F HA 0.439 4.966 4.527 0.000 0.000 0.346 51 F C 0.910 176.715 175.800 0.007 0.000 1.120 51 F CA -1.014 57.005 58.000 0.033 0.000 1.033 51 F CB 1.321 40.406 39.000 0.143 0.000 1.126 51 F HN 0.424 nan 8.300 nan 0.000 0.462 52 N N 0.900 119.675 118.700 0.125 0.000 2.362 52 N HA 0.298 5.038 4.740 0.000 0.000 0.299 52 N C -0.695 174.863 175.510 0.081 0.000 1.170 52 N CA -0.663 52.429 53.050 0.070 0.000 0.825 52 N CB 1.532 40.027 38.487 0.013 0.000 1.299 52 N HN 0.392 nan 8.380 nan 0.000 0.502 53 T N 0.514 115.097 114.554 0.049 0.000 2.934 53 T HA 0.389 4.739 4.350 0.000 0.000 0.306 53 T C 0.604 175.325 174.700 0.034 0.000 1.042 53 T CA 0.130 62.253 62.100 0.037 0.000 1.145 53 T CB 0.314 69.191 68.868 0.014 0.000 0.982 53 T HN 0.660 nan 8.240 nan 0.000 0.544 54 G N 1.157 109.980 108.800 0.039 0.000 2.649 54 G HA2 0.436 4.396 3.960 0.000 0.000 0.290 54 G HA3 0.436 4.396 3.960 0.000 0.000 0.290 54 G C -1.050 173.869 174.900 0.032 0.000 1.426 54 G CA -0.798 44.322 45.100 0.033 0.000 0.794 54 G HN 0.479 nan 8.290 nan 0.000 0.483 55 D N 0.838 121.254 120.400 0.027 0.000 2.663 55 D HA 0.184 4.824 4.640 0.000 0.000 0.243 55 D C 0.945 177.266 176.300 0.035 0.000 1.218 55 D CA 0.390 54.406 54.000 0.026 0.000 0.846 55 D CB 0.574 41.385 40.800 0.018 0.000 1.014 55 D HN 0.270 nan 8.370 nan 0.000 0.476 56 S N 0.076 115.804 115.700 0.047 0.000 2.646 56 S HA 0.114 4.584 4.470 0.000 0.000 0.276 56 S C 1.665 176.301 174.600 0.060 0.000 1.222 56 S CA -0.327 57.910 58.200 0.062 0.000 1.014 56 S CB 1.540 64.790 63.200 0.083 0.000 0.991 56 S HN 0.168 nan 8.310 nan 0.000 0.533 57 E N 1.733 121.976 120.200 0.071 0.000 2.118 57 E HA -0.238 4.112 4.350 0.000 0.000 0.195 57 E C 1.562 178.203 176.600 0.069 0.000 0.992 57 E CA 1.498 57.938 56.400 0.067 0.000 0.804 57 E CB -1.228 28.517 29.700 0.075 0.000 0.741 57 E HN 0.922 nan 8.360 nan 0.000 0.458 58 Q N -0.093 119.754 119.800 0.079 0.000 2.403 58 Q HA 0.364 4.704 4.340 0.000 0.000 0.203 58 Q C 1.791 177.816 176.000 0.041 0.000 0.932 58 Q CA 0.421 56.258 55.803 0.056 0.000 0.945 58 Q CB 0.469 29.227 28.738 0.033 0.000 1.045 58 Q HN 0.604 nan 8.270 nan 0.000 0.511 59 G N 1.916 110.744 108.800 0.048 0.000 2.205 59 G HA2 -0.309 3.652 3.960 0.000 0.000 0.261 59 G HA3 -0.309 3.652 3.960 0.000 0.000 0.261 59 G C 0.218 175.149 174.900 0.052 0.000 0.980 59 G CA 0.609 45.731 45.100 0.038 0.000 0.632 59 G HN 0.661 nan 8.290 nan 0.000 0.533 60 I N -2.239 118.380 120.570 0.082 0.000 2.934 60 I HA 0.894 5.064 4.170 0.000 0.000 0.306 60 I C -0.162 176.078 176.117 0.206 0.000 1.110 60 I CA -1.466 59.920 61.300 0.145 0.000 1.019 60 I CB 2.566 40.676 38.000 0.182 0.000 1.227 60 I HN 0.568 nan 8.210 nan 0.000 0.434 61 V N 0.478 120.522 119.914 0.218 0.000 2.888 61 V HA 0.723 4.843 4.120 0.000 0.000 0.309 61 V C -2.903 173.174 176.094 -0.029 0.000 1.114 61 V CA -1.841 60.545 62.300 0.143 0.000 0.940 61 V CB 1.663 33.517 31.823 0.051 0.000 1.021 61 V HN 0.734 nan 8.190 nan 0.000 0.426 62 P HA 0.211 nan 4.420 nan 0.000 0.275 62 P C -0.433 176.652 177.300 -0.357 0.000 1.227 62 P CA -0.115 62.549 63.100 -0.727 0.000 0.781 62 P CB 1.320 32.630 31.700 -0.649 0.000 0.906 63 c N 5.754 124.148 118.600 -0.345 0.000 2.256 63 c HA 0.488 5.058 4.570 0.000 0.000 0.333 63 c C -0.174 173.812 174.090 -0.173 0.000 1.183 63 c CA -0.411 55.801 56.329 -0.195 0.000 1.692 63 c CB -2.406 40.016 42.510 -0.148 0.000 2.274 63 c HN 0.386 nan 8.230 nan 0.000 0.509 64 L N 6.780 127.923 121.223 -0.134 0.000 2.333 64 L HA 0.499 4.840 4.340 0.000 0.000 0.280 64 L C 0.885 177.709 176.870 -0.077 0.000 1.004 64 L CA -0.180 54.598 54.840 -0.104 0.000 0.820 64 L CB 2.175 44.176 42.059 -0.096 0.000 1.247 64 L HN 0.704 nan 8.230 nan 0.000 0.416 65 T N -1.579 112.936 114.554 -0.065 0.000 2.849 65 T HA 0.232 4.582 4.350 0.000 0.000 0.284 65 T C 1.101 175.775 174.700 -0.044 0.000 1.004 65 T CA -0.540 61.529 62.100 -0.051 0.000 1.021 65 T CB 1.536 70.377 68.868 -0.045 0.000 1.013 65 T HN 0.687 nan 8.240 nan 0.000 0.527 66 R N 0.587 121.065 120.500 -0.036 0.000 2.096 66 R HA -0.152 4.188 4.340 0.000 0.000 0.240 66 R C 2.498 178.782 176.300 -0.027 0.000 1.139 66 R CA 1.795 57.877 56.100 -0.030 0.000 0.952 66 R CB -1.105 29.181 30.300 -0.023 0.000 0.854 66 R HN 0.842 nan 8.270 nan 0.000 0.436 67 A N 0.585 123.389 122.820 -0.027 0.000 1.902 67 A HA -0.219 4.101 4.320 0.000 0.000 0.217 67 A C 2.087 179.653 177.584 -0.030 0.000 1.181 67 A CA 1.568 53.590 52.037 -0.025 0.000 0.623 67 A CB -0.482 18.503 19.000 -0.024 0.000 0.818 67 A HN 0.539 nan 8.150 nan 0.000 0.443 68 Q N -0.463 119.314 119.800 -0.037 0.000 2.050 68 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 68 Q C 2.099 178.074 176.000 -0.042 0.000 0.980 68 Q CA 1.546 57.323 55.803 -0.044 0.000 0.840 68 Q CB -0.335 28.371 28.738 -0.052 0.000 0.898 68 Q HN 0.682 nan 8.270 nan 0.000 0.424 69 L N 0.028 121.227 121.223 -0.039 0.000 2.046 69 L HA -0.193 4.148 4.340 0.000 0.000 0.208 69 L C 2.502 179.359 176.870 -0.022 0.000 1.077 69 L CA 0.946 55.767 54.840 -0.033 0.000 0.747 69 L CB -0.607 41.431 42.059 -0.035 0.000 0.896 69 L HN 0.237 nan 8.230 nan 0.000 0.432 70 A N 0.135 122.943 122.820 -0.019 0.000 1.902 70 A HA -0.230 4.091 4.320 0.000 0.000 0.217 70 A C 2.513 180.087 177.584 -0.015 0.000 1.181 70 A CA 1.980 54.010 52.037 -0.011 0.000 0.623 70 A CB -0.730 18.265 19.000 -0.009 0.000 0.818 70 A HN 0.524 nan 8.150 nan 0.000 0.443 71 S N -0.894 114.791 115.700 -0.025 0.000 2.447 71 S HA -0.049 4.421 4.470 0.000 0.000 0.233 71 S C 1.699 176.277 174.600 -0.037 0.000 1.006 71 S CA 1.477 59.659 58.200 -0.030 0.000 0.957 71 S CB -0.470 62.708 63.200 -0.037 0.000 0.773 71 S HN 0.508 nan 8.310 nan 0.000 0.507 72 M N 0.520 120.098 119.600 -0.037 0.000 2.495 72 M HA 0.262 4.743 4.480 0.000 0.000 0.237 72 M C 1.540 177.829 176.300 -0.019 0.000 1.131 72 M CA 0.651 55.927 55.300 -0.041 0.000 1.032 72 M CB 0.424 32.997 32.600 -0.045 0.000 1.513 72 M HN 0.670 nan 8.290 nan 0.000 0.488 73 G N 0.967 109.762 108.800 -0.009 0.000 2.192 73 G HA2 -0.182 3.778 3.960 0.000 0.000 0.193 73 G HA3 -0.182 3.778 3.960 0.000 0.000 0.193 73 G C -0.251 174.662 174.900 0.022 0.000 0.999 73 G CA -0.579 44.524 45.100 0.006 0.000 0.659 73 G HN 0.323 nan 8.290 nan 0.000 0.503 74 L N 1.911 123.147 121.223 0.021 0.000 2.455 74 L HA 0.572 4.913 4.340 0.000 0.000 0.272 74 L C 0.412 177.308 176.870 0.044 0.000 1.174 74 L CA -0.513 54.351 54.840 0.040 0.000 0.869 74 L CB 0.647 42.718 42.059 0.019 0.000 1.130 74 L HN 0.209 nan 8.230 nan 0.000 0.474 75 N N 2.187 120.931 118.700 0.073 0.000 2.555 75 N HA 0.033 4.773 4.740 0.000 0.000 0.244 75 N C 1.058 176.613 175.510 0.075 0.000 1.114 75 N CA 0.539 53.628 53.050 0.065 0.000 0.963 75 N CB 0.526 39.052 38.487 0.066 0.000 1.276 75 N HN 0.804 nan 8.380 nan 0.000 0.510 76 T N 0.157 114.738 114.554 0.045 0.000 2.881 76 T HA -0.111 4.239 4.350 0.000 0.000 0.270 76 T C 1.714 176.440 174.700 0.044 0.000 1.068 76 T CA 0.982 63.104 62.100 0.036 0.000 1.131 76 T CB -0.261 68.615 68.868 0.013 0.000 0.871 76 T HN 0.332 nan 8.240 nan 0.000 0.479 77 A N 1.983 124.828 122.820 0.042 0.000 2.070 77 A HA 0.016 4.336 4.320 0.000 0.000 0.220 77 A C 2.607 180.228 177.584 0.060 0.000 1.159 77 A CA 1.760 53.820 52.037 0.039 0.000 0.656 77 A CB -0.907 18.109 19.000 0.027 0.000 0.800 77 A HN 0.765 nan 8.150 nan 0.000 0.453 78 S N -1.191 114.566 115.700 0.095 0.000 2.558 78 S HA 0.208 4.678 4.470 0.000 0.000 0.217 78 S C 0.279 175.026 174.600 0.244 0.000 0.975 78 S CA 0.238 58.523 58.200 0.141 0.000 0.912 78 S CB -0.307 62.979 63.200 0.142 0.000 0.776 78 S HN 0.116 nan 8.310 nan 0.000 0.526 79 V N 2.607 122.624 119.914 0.171 0.000 2.350 79 V HA 0.687 4.807 4.120 0.000 0.000 0.276 79 V C 0.597 176.728 176.094 0.062 0.000 1.028 79 V CA -0.923 61.446 62.300 0.114 0.000 0.860 79 V CB 0.436 32.257 31.823 -0.002 0.000 0.990 79 V HN 0.517 nan 8.190 nan 0.000 0.453 80 A N 4.086 126.946 122.820 0.066 0.000 2.548 80 A HA 0.493 4.814 4.320 0.000 0.000 0.247 80 A C 1.570 179.164 177.584 0.016 0.000 1.067 80 A CA 0.785 52.846 52.037 0.041 0.000 0.757 80 A CB -0.541 18.485 19.000 0.043 0.000 0.996 80 A HN 2.160 nan 8.150 nan 0.000 0.504 81 G N 1.946 110.753 108.800 0.012 0.000 2.205 81 G HA2 -0.363 3.598 3.960 0.000 0.000 0.261 81 G HA3 -0.363 3.598 3.960 0.000 0.000 0.261 81 G C 0.993 175.891 174.900 -0.003 0.000 0.980 81 G CA 0.854 45.956 45.100 0.003 0.000 0.632 81 G HN 0.919 nan 8.290 nan 0.000 0.533 82 M N 1.454 121.052 119.600 -0.003 0.000 2.279 82 M HA -0.063 4.417 4.480 0.000 0.000 0.264 82 M C 2.490 178.786 176.300 -0.007 0.000 1.062 82 M CA 2.211 57.505 55.300 -0.010 0.000 1.099 82 M CB -0.275 32.318 32.600 -0.011 0.000 1.394 82 M HN 0.515 nan 8.290 nan 0.000 0.426 83 N N 0.686 119.386 118.700 -0.000 0.000 2.453 83 N HA -0.151 4.589 4.740 0.000 0.000 0.183 83 N C 1.238 176.746 175.510 -0.004 0.000 1.041 83 N CA 1.182 54.231 53.050 -0.001 0.000 0.900 83 N CB -0.851 37.638 38.487 0.003 0.000 0.961 83 N HN 0.467 nan 8.380 nan 0.000 0.443 84 L N -0.157 121.063 121.223 -0.005 0.000 2.509 84 L HA 0.236 4.577 4.340 0.000 0.000 0.222 84 L C 0.780 177.644 176.870 -0.009 0.000 1.123 84 L CA -0.011 54.826 54.840 -0.006 0.000 0.856 84 L CB -0.152 41.904 42.059 -0.005 0.000 0.985 84 L HN 0.027 nan 8.230 nan 0.000 0.456 85 L N 0.297 121.513 121.223 -0.012 0.000 2.418 85 L HA 0.349 4.689 4.340 0.000 0.000 0.265 85 L C 0.810 177.671 176.870 -0.016 0.000 1.143 85 L CA -0.495 54.335 54.840 -0.016 0.000 0.809 85 L CB 0.763 42.810 42.059 -0.020 0.000 1.124 85 L HN -0.001 nan 8.230 nan 0.000 0.456 86 A N 1.190 124.000 122.820 -0.017 0.000 2.366 86 A HA 0.066 4.386 4.320 0.000 0.000 0.249 86 A C 0.766 178.339 177.584 -0.019 0.000 1.084 86 A CA -0.382 51.645 52.037 -0.017 0.000 0.794 86 A CB 0.180 19.170 19.000 -0.017 0.000 1.034 86 A HN 0.853 nan 8.150 nan 0.000 0.491 87 D N 0.174 120.563 120.400 -0.018 0.000 2.133 87 D HA -0.123 4.517 4.640 0.000 0.000 0.195 87 D C 0.589 176.874 176.300 -0.025 0.000 0.997 87 D CA 1.874 55.862 54.000 -0.020 0.000 0.840 87 D CB 0.008 40.798 40.800 -0.018 0.000 0.947 87 D HN 0.577 nan 8.370 nan 0.000 0.452 88 D N -0.305 120.080 120.400 -0.025 0.000 2.339 88 D HA 0.186 4.826 4.640 0.000 0.000 0.217 88 D C 0.249 176.529 176.300 -0.033 0.000 1.050 88 D CA -0.010 53.973 54.000 -0.030 0.000 0.856 88 D CB -0.028 40.756 40.800 -0.027 0.000 0.922 88 D HN 0.055 nan 8.370 nan 0.000 0.518 89 A N 0.327 123.128 122.820 -0.031 0.000 2.498 89 A HA 0.135 4.455 4.320 0.000 0.000 0.239 89 A C 0.485 178.044 177.584 -0.042 0.000 1.068 89 A CA -0.244 51.773 52.037 -0.033 0.000 0.766 89 A CB 0.215 19.198 19.000 -0.029 0.000 1.003 89 A HN 0.299 nan 8.150 nan 0.000 0.497 90 c N 2.843 121.415 118.600 -0.046 0.000 2.555 90 c HA 0.327 4.897 4.570 0.000 0.000 0.385 90 c C 0.737 174.796 174.090 -0.051 0.000 1.296 90 c CA -0.736 55.559 56.329 -0.057 0.000 1.757 90 c CB -1.343 41.131 42.510 -0.061 0.000 2.445 90 c HN 0.552 nan 8.230 nan 0.000 0.571 91 V N 7.462 127.343 119.914 -0.055 0.000 2.479 91 V HA 0.135 4.255 4.120 0.000 0.000 0.281 91 V C -1.656 174.406 176.094 -0.054 0.000 1.031 91 V CA -0.635 61.634 62.300 -0.052 0.000 1.038 91 V CB 0.671 32.462 31.823 -0.054 0.000 0.981 91 V HN 0.725 nan 8.190 nan 0.000 0.478 92 P HA 0.091 nan 4.420 nan 0.000 0.241 92 P C 0.756 178.023 177.300 -0.054 0.000 1.760 92 P CA -0.261 62.812 63.100 -0.044 0.000 1.081 92 P CB 0.387 32.066 31.700 -0.035 0.000 1.975 93 L N 3.026 124.213 121.223 -0.059 0.000 1.997 93 L HA -0.214 4.126 4.340 0.000 0.000 0.216 93 L C 2.047 178.869 176.870 -0.081 0.000 1.074 93 L CA 2.892 57.687 54.840 -0.075 0.000 0.763 93 L CB -1.587 40.435 42.059 -0.063 0.000 0.890 93 L HN 0.271 nan 8.230 nan 0.000 0.434 94 T N -5.260 109.263 114.554 -0.051 0.000 3.085 94 T HA -0.048 4.302 4.350 0.000 0.000 0.263 94 T C 1.469 176.142 174.700 -0.044 0.000 1.127 94 T CA 1.054 63.129 62.100 -0.042 0.000 1.103 94 T CB -0.835 68.026 68.868 -0.011 0.000 0.921 94 T HN 0.584 nan 8.240 nan 0.000 0.510 95 T N -0.625 113.901 114.554 -0.046 0.000 3.034 95 T HA 0.325 4.675 4.350 0.000 0.000 0.248 95 T C 2.008 176.675 174.700 -0.056 0.000 1.040 95 T CA -0.101 61.975 62.100 -0.039 0.000 1.107 95 T CB -0.315 68.538 68.868 -0.025 0.000 0.932 95 T HN 0.233 nan 8.240 nan 0.000 0.474 96 M N 1.263 120.817 119.600 -0.076 0.000 2.349 96 M HA 0.160 4.640 4.480 0.000 0.000 0.266 96 M C -0.121 176.079 176.300 -0.165 0.000 1.076 96 M CA 0.715 55.959 55.300 -0.094 0.000 1.126 96 M CB 0.289 32.835 32.600 -0.089 0.000 1.392 96 M HN 0.042 nan 8.290 nan 0.000 0.440 97 V N 1.458 121.234 119.914 -0.228 0.000 2.350 97 V HA 0.292 4.413 4.120 0.000 0.000 0.285 97 V C 0.361 176.308 176.094 -0.246 0.000 1.014 97 V CA -0.796 61.249 62.300 -0.424 0.000 0.831 97 V CB 0.671 32.144 31.823 -0.584 0.000 1.000 97 V HN 0.385 nan 8.190 nan 0.000 0.433 98 Q N 2.108 121.821 119.800 -0.145 0.000 2.300 98 Q HA 0.272 4.612 4.340 0.000 0.000 0.280 98 Q C 0.712 176.717 176.000 0.007 0.000 1.033 98 Q CA 0.560 56.352 55.803 -0.018 0.000 0.903 98 Q CB -0.265 28.510 28.738 0.061 0.000 1.195 98 Q HN 0.938 nan 8.270 nan 0.000 0.386 99 D N -1.771 118.634 120.400 0.008 0.000 2.911 99 D HA -0.141 4.500 4.640 0.000 0.000 0.199 99 D C 0.298 176.605 176.300 0.013 0.000 1.041 99 D CA 1.414 55.430 54.000 0.026 0.000 1.013 99 D CB -1.776 39.060 40.800 0.060 0.000 1.093 99 D HN 1.335 nan 8.370 nan 0.000 0.431 100 A N 0.450 123.253 122.820 -0.029 0.000 2.407 100 A HA 0.555 4.875 4.320 0.000 0.000 0.248 100 A C 1.005 178.586 177.584 -0.006 0.000 1.082 100 A CA 0.939 52.957 52.037 -0.032 0.000 0.785 100 A CB 0.560 19.505 19.000 -0.092 0.000 1.020 100 A HN 0.346 nan 8.150 nan 0.000 0.489 101 T N -1.709 112.854 114.554 0.016 0.000 2.906 101 T HA 0.810 5.161 4.350 0.000 0.000 0.295 101 T C -0.647 174.086 174.700 0.056 0.000 1.075 101 T CA -0.126 61.995 62.100 0.035 0.000 1.005 101 T CB 1.889 70.783 68.868 0.043 0.000 1.136 101 T HN 1.995 nan 8.240 nan 0.000 0.498 102 A N 1.483 124.353 122.820 0.083 0.000 2.437 102 A HA 0.726 5.046 4.320 0.000 0.000 0.293 102 A C -1.354 176.341 177.584 0.185 0.000 1.038 102 A CA -0.698 51.407 52.037 0.113 0.000 0.708 102 A CB 1.009 20.055 19.000 0.077 0.000 1.251 102 A HN 1.243 nan 8.150 nan 0.000 0.409 103 H N 1.384 120.504 119.070 0.084 0.000 2.856 103 H HA 0.636 5.192 4.556 0.000 0.000 0.355 103 H C -1.878 173.509 175.328 0.098 0.000 1.079 103 H CA -0.567 55.529 56.048 0.079 0.000 1.240 103 H CB 1.432 31.222 29.762 0.046 0.000 1.701 103 H HN 0.716 nan 8.280 nan 0.000 0.527 104 L N 4.111 125.028 121.223 -0.510 0.000 2.272 104 L HA 0.324 4.664 4.340 0.000 0.000 0.289 104 L C -0.581 175.942 176.870 -0.579 0.000 1.032 104 L CA -0.408 54.210 54.840 -0.371 0.000 0.810 104 L CB 1.006 42.903 42.059 -0.270 0.000 1.205 104 L HN 0.714 nan 8.230 nan 0.000 0.422 105 D N 3.945 124.186 120.400 -0.264 0.000 2.374 105 D HA 0.075 4.715 4.640 0.000 0.000 0.240 105 D C 1.032 177.243 176.300 -0.148 0.000 1.229 105 D CA 0.015 53.936 54.000 -0.132 0.000 0.895 105 D CB 1.133 41.922 40.800 -0.019 0.000 1.046 105 D HN 0.439 nan 8.370 nan 0.000 0.498 106 V N 4.208 124.018 119.914 -0.174 0.000 2.343 106 V HA -0.132 3.988 4.120 0.000 0.000 0.247 106 V C 2.499 178.503 176.094 -0.150 0.000 1.051 106 V CA 2.064 64.242 62.300 -0.203 0.000 1.036 106 V CB -0.696 31.010 31.823 -0.195 0.000 0.654 106 V HN 0.704 nan 8.190 nan 0.000 0.451 107 G N -0.911 107.830 108.800 -0.097 0.000 2.440 107 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 107 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 107 G C 1.462 176.324 174.900 -0.063 0.000 1.154 107 G CA 0.815 45.870 45.100 -0.074 0.000 0.767 107 G HN 0.579 nan 8.290 nan 0.000 0.552 108 Q N -0.931 118.838 119.800 -0.052 0.000 2.356 108 Q HA 0.138 4.478 4.340 0.000 0.000 0.205 108 Q C 0.270 176.259 176.000 -0.019 0.000 0.901 108 Q CA -0.039 55.747 55.803 -0.028 0.000 0.938 108 Q CB 0.500 29.230 28.738 -0.014 0.000 1.081 108 Q HN 0.453 nan 8.270 nan 0.000 0.517 109 Q N 0.818 120.582 119.800 -0.059 0.000 2.439 109 Q HA -0.211 4.129 4.340 0.000 0.000 0.325 109 Q C -0.502 175.519 176.000 0.035 0.000 1.372 109 Q CA 0.726 56.497 55.803 -0.054 0.000 0.909 109 Q CB -1.232 27.486 28.738 -0.035 0.000 1.167 109 Q HN 0.207 nan 8.270 nan 0.000 0.418 110 R N 0.988 121.509 120.500 0.035 0.000 2.343 110 R HA 0.534 4.874 4.340 0.000 0.000 0.320 110 R C -1.284 175.086 176.300 0.118 0.000 0.956 110 R CA -0.948 55.222 56.100 0.117 0.000 0.836 110 R CB 0.788 31.130 30.300 0.071 0.000 1.151 110 R HN 0.206 nan 8.270 nan 0.000 0.450 111 L N 5.152 126.498 121.223 0.205 0.000 2.255 111 L HA 0.407 4.747 4.340 0.000 0.000 0.289 111 L C -1.247 175.752 176.870 0.216 0.000 1.046 111 L CA -0.244 54.720 54.840 0.206 0.000 0.816 111 L CB 1.052 43.272 42.059 0.267 0.000 1.197 111 L HN 0.592 nan 8.230 nan 0.000 0.427 112 N N 6.768 125.574 118.700 0.176 0.000 2.437 112 N HA 0.426 5.166 4.740 0.000 0.000 0.259 112 N C -1.061 174.540 175.510 0.151 0.000 0.983 112 N CA -0.203 52.952 53.050 0.174 0.000 0.937 112 N CB 1.628 40.197 38.487 0.136 0.000 1.122 112 N HN 0.561 nan 8.380 nan 0.000 0.499 113 L N 1.155 122.460 121.223 0.135 0.000 2.334 113 L HA 0.584 4.924 4.340 0.000 0.000 0.273 113 L C 0.665 177.585 176.870 0.083 0.000 1.013 113 L CA -0.824 54.071 54.840 0.093 0.000 0.816 113 L CB 1.887 43.985 42.059 0.064 0.000 1.278 113 L HN 0.439 nan 8.230 nan 0.000 0.431 114 T N -0.037 114.554 114.554 0.063 0.000 2.876 114 T HA 0.781 5.132 4.350 0.000 0.000 0.289 114 T C -0.693 174.032 174.700 0.042 0.000 1.014 114 T CA -0.580 61.554 62.100 0.057 0.000 0.986 114 T CB 1.682 70.583 68.868 0.055 0.000 1.021 114 T HN 0.390 nan 8.240 nan 0.000 0.458 115 I N 3.070 123.671 120.570 0.053 0.000 2.533 115 I HA 0.395 4.565 4.170 0.000 0.000 0.290 115 I C -2.562 173.626 176.117 0.118 0.000 1.056 115 I CA -2.822 58.513 61.300 0.058 0.000 1.057 115 I CB 2.788 40.816 38.000 0.047 0.000 1.240 115 I HN 0.430 nan 8.210 nan 0.000 0.423 116 P HA -0.006 nan 4.420 nan 0.000 0.266 116 P C 0.249 177.668 177.300 0.198 0.000 1.195 116 P CA -0.072 63.153 63.100 0.208 0.000 0.768 116 P CB 0.667 32.553 31.700 0.311 0.000 0.838 117 Q N 3.845 123.705 119.800 0.099 0.000 2.248 117 Q HA -0.214 4.126 4.340 0.000 0.000 0.208 117 Q C 1.866 177.874 176.000 0.013 0.000 0.984 117 Q CA 2.244 58.081 55.803 0.056 0.000 0.875 117 Q CB -1.098 27.657 28.738 0.028 0.000 0.910 117 Q HN 0.539 nan 8.270 nan 0.000 0.433 118 A N -1.119 121.667 122.820 -0.057 0.000 2.070 118 A HA -0.111 4.209 4.320 0.000 0.000 0.220 118 A C 1.268 178.633 177.584 -0.364 0.000 1.159 118 A CA 1.193 53.077 52.037 -0.256 0.000 0.656 118 A CB -0.576 18.173 19.000 -0.418 0.000 0.800 118 A HN 0.446 nan 8.150 nan 0.000 0.453 119 F N -1.150 118.803 119.950 0.004 0.000 2.695 119 F HA 0.296 4.823 4.527 0.000 0.000 0.303 119 F C 0.766 176.567 175.800 0.001 0.000 1.091 119 F CA -0.134 57.868 58.000 0.002 0.000 1.300 119 F CB 0.126 39.127 39.000 0.003 0.000 1.071 119 F HN 0.016 nan 8.300 nan 0.000 0.578 120 M N -0.361 119.317 119.600 0.130 0.000 2.274 120 M HA 0.191 4.671 4.480 0.000 0.000 0.344 120 M C 1.520 177.847 176.300 0.044 0.000 1.161 120 M CA 0.080 55.429 55.300 0.083 0.000 1.126 120 M CB 1.230 33.869 32.600 0.065 0.000 1.522 120 M HN -0.127 nan 8.290 nan 0.000 0.461 121 S N 1.809 117.531 115.700 0.036 0.000 2.383 121 S HA -0.030 4.440 4.470 0.000 0.000 0.227 121 S C 0.550 175.158 174.600 0.012 0.000 1.026 121 S CA 1.029 59.242 58.200 0.021 0.000 0.981 121 S CB -0.008 63.203 63.200 0.017 0.000 0.818 121 S HN 0.728 nan 8.310 nan 0.000 0.472 122 N N 0.000 118.708 118.700 0.013 0.000 1.763 122 N HA 0.000 4.740 4.740 0.000 0.000 0.220 122 N CA 0.000 53.056 53.050 0.009 0.000 0.885 122 N CB 0.000 38.492 38.487 0.008 0.000 1.341 122 N HN 0.000 nan 8.380 nan 0.000 0.667