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 1jhl_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVYGRcELAA AMKRMGLDNY RGYSLGNWVc AAKFESNFNT GATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSKNLcHIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGDGMNAWVA WRKHcKGTDV NVWIRGcRL 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 0.000 176.593 176.600 -0.012 0.000 0.988 1 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 1 K CB 0.000 32.459 32.500 -0.068 0.000 1.064 2 V N 4.374 124.252 119.914 -0.060 0.000 2.435 2 V HA 0.419 4.539 4.120 -0.000 0.000 0.290 2 V C -0.788 175.210 176.094 -0.159 0.000 1.030 2 V CA -0.668 61.638 62.300 0.010 0.000 0.881 2 V CB 1.035 32.882 31.823 0.040 0.000 0.983 2 V HN 0.598 nan 8.190 nan 0.000 0.445 3 Y N 2.011 122.332 120.300 0.034 0.000 2.308 3 Y HA 0.602 5.152 4.550 -0.000 0.000 0.329 3 Y C 1.002 176.807 175.900 -0.159 0.000 1.111 3 Y CA 0.148 58.197 58.100 -0.084 0.000 1.179 3 Y CB 1.594 39.947 38.460 -0.179 0.000 1.201 3 Y HN 0.741 nan 8.280 nan 0.000 0.483 4 G N 2.659 111.410 108.800 -0.081 0.000 2.377 4 G HA2 0.287 4.247 3.960 -0.000 0.000 0.299 4 G HA3 0.287 4.247 3.960 -0.000 0.000 0.299 4 G C 0.540 175.265 174.900 -0.291 0.000 1.150 4 G CA -0.845 44.190 45.100 -0.109 0.000 0.847 4 G HN 0.884 nan 8.290 nan 0.000 0.501 5 R N 1.061 121.298 120.500 -0.437 0.000 2.096 5 R HA -0.173 4.167 4.340 -0.000 0.000 0.240 5 R C 2.068 178.246 176.300 -0.202 0.000 1.139 5 R CA 1.797 57.589 56.100 -0.514 0.000 0.952 5 R CB -1.192 29.065 30.300 -0.071 0.000 0.854 5 R HN 0.443 nan 8.270 nan 0.000 0.436 6 c N 1.247 119.801 118.600 -0.077 0.000 2.432 6 c HA -0.093 4.477 4.570 -0.000 0.000 0.277 6 c C 2.681 176.752 174.090 -0.032 0.000 1.249 6 c CA 1.044 57.355 56.329 -0.030 0.000 1.725 6 c CB -0.927 41.579 42.510 -0.008 0.000 2.028 6 c HN 0.663 nan 8.230 nan 0.000 0.477 7 E N 0.391 120.580 120.200 -0.019 0.000 2.097 7 E HA -0.278 4.072 4.350 -0.000 0.000 0.196 7 E C 2.007 178.657 176.600 0.084 0.000 1.000 7 E CA 1.433 57.862 56.400 0.049 0.000 0.804 7 E CB -0.211 29.523 29.700 0.057 0.000 0.740 7 E HN 0.479 nan 8.360 nan 0.000 0.454 8 L N 0.927 122.145 121.223 -0.009 0.000 1.988 8 L HA -0.082 4.257 4.340 -0.000 0.000 0.207 8 L C 2.382 179.149 176.870 -0.172 0.000 1.071 8 L CA 2.330 57.028 54.840 -0.237 0.000 0.744 8 L CB -1.166 40.631 42.059 -0.437 0.000 0.893 8 L HN 0.202 nan 8.230 nan 0.000 0.433 9 A N -0.246 122.509 122.820 -0.109 0.000 1.869 9 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 9 A C 2.446 180.003 177.584 -0.045 0.000 1.203 9 A CA 2.671 54.682 52.037 -0.044 0.000 0.638 9 A CB -1.482 17.524 19.000 0.010 0.000 0.831 9 A HN 0.623 nan 8.150 nan 0.000 0.450 10 A N -0.730 122.071 122.820 -0.033 0.000 2.024 10 A HA 0.139 4.459 4.320 -0.000 0.000 0.220 10 A C 2.375 179.931 177.584 -0.048 0.000 1.164 10 A CA 2.189 54.209 52.037 -0.028 0.000 0.643 10 A CB -0.796 18.196 19.000 -0.013 0.000 0.806 10 A HN 1.189 nan 8.150 nan 0.000 0.451 11 A N -1.114 121.666 122.820 -0.066 0.000 2.072 11 A HA 0.167 4.487 4.320 -0.000 0.000 0.216 11 A C 2.125 179.628 177.584 -0.135 0.000 1.156 11 A CA 1.173 53.159 52.037 -0.085 0.000 0.701 11 A CB -0.369 18.583 19.000 -0.081 0.000 0.816 11 A HN 0.516 nan 8.150 nan 0.000 0.458 12 M N -0.997 118.507 119.600 -0.160 0.000 2.236 12 M HA -0.029 4.451 4.480 -0.000 0.000 0.266 12 M C 2.226 178.404 176.300 -0.203 0.000 1.070 12 M CA 1.343 56.511 55.300 -0.220 0.000 1.137 12 M CB -0.197 32.272 32.600 -0.218 0.000 1.378 12 M HN 0.341 nan 8.290 nan 0.000 0.426 13 K N 0.586 120.911 120.400 -0.124 0.000 2.031 13 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 13 K C 2.176 178.730 176.600 -0.077 0.000 1.049 13 K CA 1.138 57.375 56.287 -0.084 0.000 0.939 13 K CB -0.047 32.432 32.500 -0.035 0.000 0.717 13 K HN 0.140 nan 8.250 nan 0.000 0.438 14 R N 0.355 120.814 120.500 -0.069 0.000 2.105 14 R HA -0.097 4.243 4.340 -0.000 0.000 0.239 14 R C 1.868 178.117 176.300 -0.084 0.000 1.135 14 R CA 1.546 57.609 56.100 -0.061 0.000 0.967 14 R CB -0.112 30.159 30.300 -0.049 0.000 0.861 14 R HN 0.175 nan 8.270 nan 0.000 0.442 15 M N -0.118 119.408 119.600 -0.123 0.000 2.691 15 M HA 0.094 4.574 4.480 -0.000 0.000 0.227 15 M C 0.360 176.546 176.300 -0.190 0.000 1.120 15 M CA 0.875 56.082 55.300 -0.155 0.000 1.034 15 M CB 0.768 33.254 32.600 -0.189 0.000 1.675 15 M HN 0.459 nan 8.290 nan 0.000 0.514 16 G N 0.464 109.174 108.800 -0.150 0.000 2.198 16 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.257 16 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.257 16 G C 0.227 175.020 174.900 -0.177 0.000 1.042 16 G CA 0.067 45.096 45.100 -0.119 0.000 0.791 16 G HN 0.436 nan 8.290 nan 0.000 0.502 17 L N 0.503 121.541 121.223 -0.308 0.000 2.616 17 L HA 0.377 4.717 4.340 -0.000 0.000 0.229 17 L C 1.065 177.758 176.870 -0.295 0.000 1.110 17 L CA 0.257 54.780 54.840 -0.529 0.000 0.884 17 L CB 0.173 41.600 42.059 -1.052 0.000 1.115 17 L HN 0.328 nan 8.230 nan 0.000 0.481 18 D N 0.008 120.361 120.400 -0.078 0.000 2.363 18 D HA -0.000 4.640 4.640 -0.000 0.000 0.263 18 D C 0.790 177.194 176.300 0.174 0.000 1.258 18 D CA 0.559 54.627 54.000 0.113 0.000 0.907 18 D CB 0.018 40.863 40.800 0.075 0.000 1.107 18 D HN 0.212 nan 8.370 nan 0.000 0.495 19 N N 1.879 120.757 118.700 0.296 0.000 2.800 19 N HA -0.291 4.449 4.740 -0.000 0.000 0.250 19 N C -1.077 174.538 175.510 0.175 0.000 1.078 19 N CA 0.442 53.625 53.050 0.221 0.000 0.804 19 N CB -1.632 36.928 38.487 0.121 0.000 1.135 19 N HN 0.543 nan 8.380 nan 0.000 0.565 20 Y N 1.282 121.673 120.300 0.153 0.000 2.526 20 Y HA 0.254 4.804 4.550 -0.000 0.000 0.330 20 Y C 1.239 177.266 175.900 0.212 0.000 1.156 20 Y CA 0.124 58.291 58.100 0.111 0.000 1.419 20 Y CB 0.402 38.867 38.460 0.007 0.000 1.250 20 Y HN 0.175 nan 8.280 nan 0.000 0.540 21 R N 4.137 124.389 120.500 -0.413 0.000 3.591 21 R HA -0.231 4.109 4.340 -0.000 0.000 0.268 21 R C 0.957 177.093 176.300 -0.274 0.000 1.102 21 R CA 1.226 57.179 56.100 -0.244 0.000 0.732 21 R CB -1.616 28.619 30.300 -0.107 0.000 1.117 21 R HN 1.424 nan 8.270 nan 0.000 0.472 22 G N -3.019 105.647 108.800 -0.223 0.000 2.179 22 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.260 22 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.260 22 G C -0.367 174.349 174.900 -0.306 0.000 0.977 22 G CA 0.320 45.238 45.100 -0.302 0.000 0.641 22 G HN 0.334 nan 8.290 nan 0.000 0.533 23 Y N 2.523 122.893 120.300 0.117 0.000 2.404 23 Y HA 0.553 5.103 4.550 -0.000 0.000 0.344 23 Y C 1.266 177.318 175.900 0.254 0.000 0.970 23 Y CA -0.764 57.375 58.100 0.065 0.000 1.180 23 Y CB 0.926 39.282 38.460 -0.172 0.000 1.138 23 Y HN 0.393 nan 8.280 nan 0.000 0.510 24 S N 2.716 118.597 115.700 0.302 0.000 2.617 24 S HA 0.097 4.567 4.470 -0.000 0.000 0.255 24 S C 1.333 176.176 174.600 0.405 0.000 1.318 24 S CA -0.615 57.764 58.200 0.298 0.000 0.978 24 S CB 0.563 63.883 63.200 0.200 0.000 0.961 24 S HN 0.803 nan 8.310 nan 0.000 0.582 25 L N 0.966 122.398 121.223 0.349 0.000 1.976 25 L HA -0.020 4.320 4.340 -0.000 0.000 0.209 25 L C 2.864 179.943 176.870 0.350 0.000 1.071 25 L CA 1.915 56.992 54.840 0.395 0.000 0.746 25 L CB -1.660 40.529 42.059 0.218 0.000 0.890 25 L HN 1.065 nan 8.230 nan 0.000 0.432 26 G N 0.203 109.168 108.800 0.274 0.000 2.728 26 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.224 26 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.224 26 G C 1.326 176.361 174.900 0.224 0.000 1.139 26 G CA 1.397 46.679 45.100 0.303 0.000 0.761 26 G HN 0.438 nan 8.290 nan 0.000 0.621 27 N N 0.441 119.215 118.700 0.123 0.000 2.043 27 N HA -0.150 4.590 4.740 -0.000 0.000 0.193 27 N C 2.055 177.385 175.510 -0.301 0.000 1.037 27 N CA 1.732 54.738 53.050 -0.074 0.000 0.851 27 N CB -0.431 37.871 38.487 -0.307 0.000 1.027 27 N HN 0.675 nan 8.380 nan 0.000 0.422 28 W N 1.275 122.513 121.300 -0.104 0.000 2.338 28 W HA -0.105 4.555 4.660 -0.000 0.000 0.304 28 W C 2.377 178.780 176.519 -0.194 0.000 1.212 28 W CA 0.222 57.433 57.345 -0.222 0.000 1.264 28 W CB -0.780 28.577 29.460 -0.171 0.000 1.142 28 W HN -0.152 nan 8.180 nan 0.000 0.512 29 V N -0.565 119.418 119.914 0.114 0.000 2.346 29 V HA -0.284 3.836 4.120 -0.000 0.000 0.244 29 V C 2.150 178.133 176.094 -0.186 0.000 1.037 29 V CA 1.629 63.958 62.300 0.048 0.000 1.029 29 V CB -1.305 30.615 31.823 0.161 0.000 0.663 29 V HN 0.427 nan 8.190 nan 0.000 0.454 30 c N 0.822 119.170 118.600 -0.419 0.000 2.429 30 c HA -0.098 4.472 4.570 -0.000 0.000 0.277 30 c C 3.043 176.939 174.090 -0.323 0.000 1.262 30 c CA 1.045 56.887 56.329 -0.812 0.000 1.733 30 c CB -1.149 41.031 42.510 -0.550 0.000 2.010 30 c HN 0.567 nan 8.230 nan 0.000 0.483 31 A N -0.052 122.679 122.820 -0.147 0.000 1.968 31 A HA 0.261 4.580 4.320 -0.000 0.000 0.217 31 A C 2.426 179.895 177.584 -0.191 0.000 1.169 31 A CA 1.747 53.725 52.037 -0.099 0.000 0.638 31 A CB -0.941 17.888 19.000 -0.284 0.000 0.812 31 A HN 0.803 nan 8.150 nan 0.000 0.446 32 A N 0.251 122.954 122.820 -0.196 0.000 1.930 32 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 32 A C 2.035 179.462 177.584 -0.261 0.000 1.175 32 A CA 2.206 54.163 52.037 -0.133 0.000 0.627 32 A CB -0.373 18.629 19.000 0.003 0.000 0.815 32 A HN 0.462 nan 8.150 nan 0.000 0.443 33 K N -0.633 119.434 120.400 -0.556 0.000 2.032 33 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 33 K C 1.273 177.184 176.600 -1.149 0.000 1.048 33 K CA 1.949 57.473 56.287 -1.270 0.000 0.927 33 K CB -0.566 30.966 32.500 -1.614 0.000 0.712 33 K HN 0.379 nan 8.250 nan 0.000 0.441 34 F N 0.787 120.473 119.950 -0.441 0.000 2.387 34 F HA 0.160 4.687 4.527 -0.000 0.000 0.294 34 F C 2.232 177.945 175.800 -0.145 0.000 1.093 34 F CA 0.546 58.353 58.000 -0.321 0.000 1.420 34 F CB -0.073 38.704 39.000 -0.373 0.000 1.086 34 F HN 0.030 nan 8.300 nan 0.000 0.531 35 E N 0.113 120.318 120.200 0.008 0.000 2.008 35 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 35 E C 2.082 178.681 176.600 -0.003 0.000 0.986 35 E CA 1.831 58.267 56.400 0.060 0.000 0.807 35 E CB -0.521 29.240 29.700 0.102 0.000 0.766 35 E HN 0.337 nan 8.360 nan 0.000 0.450 36 S N -0.671 114.994 115.700 -0.059 0.000 2.559 36 S HA 0.100 4.569 4.470 -0.000 0.000 0.226 36 S C 0.400 174.934 174.600 -0.111 0.000 1.000 36 S CA 0.242 58.417 58.200 -0.043 0.000 0.948 36 S CB -0.106 63.104 63.200 0.017 0.000 0.870 36 S HN 0.349 nan 8.310 nan 0.000 0.497 37 N N 1.128 119.655 118.700 -0.289 0.000 2.727 37 N HA -0.203 4.537 4.740 -0.000 0.000 0.251 37 N C -1.080 174.288 175.510 -0.236 0.000 1.040 37 N CA 0.432 53.212 53.050 -0.451 0.000 0.712 37 N CB -1.769 36.550 38.487 -0.280 0.000 0.912 37 N HN 0.355 nan 8.380 nan 0.000 0.545 38 F N -2.214 117.694 119.950 -0.071 0.000 2.969 38 F HA -0.254 4.273 4.527 -0.000 0.000 0.273 38 F C 0.419 176.279 175.800 0.100 0.000 0.986 38 F CA 0.750 58.763 58.000 0.022 0.000 0.926 38 F CB -1.778 37.255 39.000 0.055 0.000 0.887 38 F HN 0.441 nan 8.300 nan 0.000 0.816 39 N N 0.358 119.184 118.700 0.210 0.000 2.576 39 N HA 0.193 4.933 4.740 -0.000 0.000 0.269 39 N C 1.022 176.625 175.510 0.156 0.000 1.058 39 N CA 0.500 53.650 53.050 0.166 0.000 0.860 39 N CB 1.294 39.834 38.487 0.089 0.000 1.249 39 N HN 0.188 nan 8.380 nan 0.000 0.525 40 T N -0.631 114.041 114.554 0.197 0.000 3.025 40 T HA -0.029 4.321 4.350 -0.000 0.000 0.270 40 T C 1.516 176.290 174.700 0.124 0.000 1.126 40 T CA 1.050 63.245 62.100 0.158 0.000 1.105 40 T CB -0.074 68.911 68.868 0.195 0.000 0.884 40 T HN 0.425 nan 8.240 nan 0.000 0.522 41 G N 0.655 109.519 108.800 0.107 0.000 3.042 41 G HA2 0.513 4.473 3.960 -0.000 0.000 0.212 41 G HA3 0.513 4.473 3.960 -0.000 0.000 0.212 41 G C 0.571 175.521 174.900 0.084 0.000 1.166 41 G CA -0.047 45.109 45.100 0.093 0.000 0.767 41 G HN 0.814 nan 8.290 nan 0.000 0.546 42 A N 0.068 122.934 122.820 0.077 0.000 2.520 42 A HA 0.566 4.886 4.320 -0.000 0.000 0.235 42 A C 0.342 177.944 177.584 0.031 0.000 1.065 42 A CA 0.561 52.627 52.037 0.049 0.000 0.764 42 A CB 0.322 19.348 19.000 0.043 0.000 1.002 42 A HN 0.167 nan 8.150 nan 0.000 0.502 43 T N 2.145 116.687 114.554 -0.020 0.000 2.903 43 T HA 0.609 4.959 4.350 -0.000 0.000 0.299 43 T C -0.734 173.901 174.700 -0.108 0.000 1.093 43 T CA -0.737 61.295 62.100 -0.114 0.000 1.002 43 T CB 1.323 70.138 68.868 -0.088 0.000 1.127 43 T HN 0.798 nan 8.240 nan 0.000 0.488 44 N N 1.004 119.611 118.700 -0.154 0.000 2.555 44 N HA 0.242 4.982 4.740 -0.000 0.000 0.265 44 N C -1.692 173.756 175.510 -0.103 0.000 1.135 44 N CA -0.550 52.448 53.050 -0.086 0.000 0.925 44 N CB 1.787 40.253 38.487 -0.035 0.000 1.662 44 N HN 0.427 nan 8.380 nan 0.000 0.489 45 R N 2.191 122.651 120.500 -0.066 0.000 2.393 45 R HA 0.402 4.742 4.340 -0.000 0.000 0.315 45 R C -0.564 175.716 176.300 -0.033 0.000 0.952 45 R CA -0.551 55.513 56.100 -0.061 0.000 0.842 45 R CB 1.442 31.711 30.300 -0.052 0.000 1.163 45 R HN 0.588 nan 8.270 nan 0.000 0.450 46 N N -0.268 118.415 118.700 -0.028 0.000 2.478 46 N HA 0.097 4.836 4.740 -0.000 0.000 0.275 46 N C 1.171 176.674 175.510 -0.012 0.000 1.221 46 N CA -0.409 52.636 53.050 -0.010 0.000 0.979 46 N CB 1.183 39.671 38.487 0.003 0.000 1.202 46 N HN 0.463 nan 8.380 nan 0.000 0.564 47 T N -2.142 112.410 114.554 -0.003 0.000 2.803 47 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 47 T C 0.712 175.404 174.700 -0.012 0.000 1.052 47 T CA 1.192 63.289 62.100 -0.005 0.000 1.136 47 T CB -0.310 68.560 68.868 0.003 0.000 0.864 47 T HN 0.495 nan 8.240 nan 0.000 0.467 48 D N 1.894 122.284 120.400 -0.016 0.000 2.371 48 D HA 0.153 4.793 4.640 -0.000 0.000 0.234 48 D C 1.546 177.817 176.300 -0.049 0.000 1.049 48 D CA 0.729 54.709 54.000 -0.035 0.000 0.907 48 D CB -0.707 40.061 40.800 -0.054 0.000 0.891 48 D HN 0.687 nan 8.370 nan 0.000 0.531 49 G N 0.517 109.293 108.800 -0.039 0.000 2.176 49 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.252 49 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.252 49 G C 0.018 174.890 174.900 -0.048 0.000 1.024 49 G CA 0.218 45.295 45.100 -0.039 0.000 0.755 49 G HN 0.338 nan 8.290 nan 0.000 0.507 50 S N -0.651 115.017 115.700 -0.053 0.000 2.547 50 S HA 0.761 5.231 4.470 -0.000 0.000 0.281 50 S C -0.041 174.525 174.600 -0.057 0.000 1.118 50 S CA -0.331 57.835 58.200 -0.056 0.000 0.947 50 S CB 2.230 65.372 63.200 -0.097 0.000 1.053 50 S HN 0.433 nan 8.310 nan 0.000 0.482 51 T N 2.443 116.959 114.554 -0.063 0.000 2.859 51 T HA 0.435 4.785 4.350 -0.000 0.000 0.281 51 T C -0.930 173.626 174.700 -0.240 0.000 1.005 51 T CA -0.788 61.183 62.100 -0.215 0.000 1.025 51 T CB 0.781 69.451 68.868 -0.331 0.000 0.977 51 T HN 0.425 nan 8.240 nan 0.000 0.458 52 D N 1.514 121.738 120.400 -0.294 0.000 2.177 52 D HA 0.336 4.976 4.640 -0.000 0.000 0.247 52 D C -0.868 175.235 176.300 -0.328 0.000 1.063 52 D CA -0.053 53.871 54.000 -0.127 0.000 0.867 52 D CB 1.115 41.907 40.800 -0.014 0.000 1.168 52 D HN 0.442 nan 8.370 nan 0.000 0.445 53 Y N 0.338 120.697 120.300 0.099 0.000 2.364 53 Y HA 0.458 5.008 4.550 -0.000 0.000 0.340 53 Y C 1.256 177.209 175.900 0.088 0.000 0.975 53 Y CA -0.322 57.828 58.100 0.084 0.000 1.089 53 Y CB 1.943 40.450 38.460 0.078 0.000 1.192 53 Y HN 0.648 nan 8.280 nan 0.000 0.454 54 G N 2.264 111.197 108.800 0.222 0.000 2.598 54 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.269 54 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.269 54 G C 0.858 175.828 174.900 0.117 0.000 1.289 54 G CA 0.317 45.510 45.100 0.156 0.000 0.926 54 G HN 0.750 nan 8.290 nan 0.000 0.567 55 I N -0.201 120.425 120.570 0.093 0.000 2.143 55 I HA -0.125 4.045 4.170 -0.000 0.000 0.245 55 I C 1.980 178.118 176.117 0.035 0.000 1.068 55 I CA 2.026 63.357 61.300 0.053 0.000 1.326 55 I CB -0.159 37.840 38.000 -0.002 0.000 1.028 55 I HN 0.387 nan 8.210 nan 0.000 0.412 56 L N 1.622 122.884 121.223 0.066 0.000 3.084 56 L HA 0.192 4.531 4.340 -0.000 0.000 0.238 56 L C -0.010 177.052 176.870 0.319 0.000 1.327 56 L CA -0.361 54.536 54.840 0.096 0.000 1.094 56 L CB -0.214 41.865 42.059 0.033 0.000 1.477 56 L HN 0.216 nan 8.230 nan 0.000 0.514 57 Q N 1.582 121.529 119.800 0.245 0.000 2.300 57 Q HA -0.190 4.150 4.340 -0.000 0.000 0.367 57 Q C 0.053 176.218 176.000 0.275 0.000 1.215 57 Q CA 1.089 57.036 55.803 0.241 0.000 1.218 57 Q CB -1.079 27.776 28.738 0.194 0.000 1.426 57 Q HN 0.559 nan 8.270 nan 0.000 0.304 58 I N 1.851 122.594 120.570 0.287 0.000 2.452 58 I HA -0.020 4.150 4.170 -0.000 0.000 0.287 58 I C 1.108 177.442 176.117 0.362 0.000 1.079 58 I CA -0.190 61.280 61.300 0.284 0.000 1.387 58 I CB 0.407 38.553 38.000 0.243 0.000 1.404 58 I HN 0.220 nan 8.210 nan 0.000 0.522 59 N N 4.511 123.453 118.700 0.403 0.000 2.530 59 N HA 0.021 4.761 4.740 -0.000 0.000 0.273 59 N C 0.690 176.387 175.510 0.311 0.000 1.173 59 N CA -0.083 53.170 53.050 0.338 0.000 0.967 59 N CB 1.258 39.944 38.487 0.331 0.000 1.109 59 N HN 0.596 nan 8.380 nan 0.000 0.453 60 S N 2.909 118.713 115.700 0.174 0.000 2.634 60 S HA 0.185 4.655 4.470 -0.000 0.000 0.221 60 S C 1.307 175.797 174.600 -0.183 0.000 0.952 60 S CA -0.289 57.952 58.200 0.067 0.000 0.930 60 S CB 0.162 63.480 63.200 0.197 0.000 0.780 60 S HN 0.503 nan 8.310 nan 0.000 0.498 61 R N -0.031 120.194 120.500 -0.457 0.000 2.127 61 R HA 0.114 4.454 4.340 -0.000 0.000 0.217 61 R C 0.824 176.515 176.300 -1.014 0.000 1.074 61 R CA 1.151 56.702 56.100 -0.915 0.000 0.991 61 R CB -0.080 29.297 30.300 -1.539 0.000 0.895 61 R HN 0.661 nan 8.270 nan 0.000 0.450 62 W N -2.318 118.762 121.300 -0.366 0.000 3.772 62 W HA 0.133 4.793 4.660 -0.000 0.000 0.224 62 W C 1.781 177.841 176.519 -0.766 0.000 1.009 62 W CA -0.794 56.125 57.345 -0.709 0.000 1.889 62 W CB -0.858 27.883 29.460 -1.198 0.000 0.909 62 W HN -0.065 nan 8.180 nan 0.000 0.794 63 W N 1.088 122.483 121.300 0.158 0.000 2.453 63 W HA 0.136 4.796 4.660 -0.000 0.000 0.289 63 W C 0.778 177.293 176.519 -0.005 0.000 1.215 63 W CA 0.621 58.008 57.345 0.070 0.000 1.297 63 W CB -0.315 29.196 29.460 0.086 0.000 1.113 63 W HN -0.260 nan 8.180 nan 0.000 0.551 64 c N -1.498 117.180 118.600 0.131 0.000 2.994 64 c HA 0.470 5.040 4.570 -0.000 0.000 0.305 64 c C -0.483 173.600 174.090 -0.012 0.000 1.251 64 c CA -1.439 54.917 56.329 0.045 0.000 1.478 64 c CB 0.830 43.364 42.510 0.040 0.000 1.922 64 c HN 0.227 nan 8.230 nan 0.000 0.472 65 N N 1.387 120.073 118.700 -0.024 0.000 2.426 65 N HA 0.181 4.921 4.740 -0.000 0.000 0.275 65 N C 0.175 175.654 175.510 -0.051 0.000 1.019 65 N CA -0.104 52.926 53.050 -0.033 0.000 0.941 65 N CB 1.174 39.648 38.487 -0.022 0.000 1.123 65 N HN 0.908 nan 8.380 nan 0.000 0.486 66 D N 3.145 123.523 120.400 -0.036 0.000 2.305 66 D HA 0.075 4.715 4.640 -0.000 0.000 0.206 66 D C 1.300 177.598 176.300 -0.003 0.000 0.974 66 D CA 0.993 54.975 54.000 -0.029 0.000 0.871 66 D CB 0.145 41.012 40.800 0.112 0.000 0.947 66 D HN 0.832 nan 8.370 nan 0.000 0.516 67 G N 1.515 110.311 108.800 -0.006 0.000 2.399 67 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.216 67 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.216 67 G C 1.200 176.100 174.900 -0.000 0.000 1.096 67 G CA 0.244 45.342 45.100 -0.003 0.000 0.650 67 G HN 0.449 nan 8.290 nan 0.000 0.512 68 R N 1.719 122.228 120.500 0.014 0.000 2.310 68 R HA 0.193 4.533 4.340 -0.000 0.000 0.202 68 R C -0.362 175.930 176.300 -0.013 0.000 0.933 68 R CA 1.331 57.436 56.100 0.009 0.000 1.054 68 R CB -0.078 30.242 30.300 0.033 0.000 0.985 68 R HN 0.368 nan 8.270 nan 0.000 0.489 69 T N 3.138 117.674 114.554 -0.032 0.000 2.809 69 T HA 0.258 4.607 4.350 -0.000 0.000 0.296 69 T C -1.932 172.713 174.700 -0.092 0.000 1.015 69 T CA -1.409 60.645 62.100 -0.076 0.000 0.954 69 T CB 2.016 70.815 68.868 -0.116 0.000 0.950 69 T HN 0.095 nan 8.240 nan 0.000 0.450 70 P HA 0.034 nan 4.420 nan 0.000 0.226 70 P C 1.295 178.533 177.300 -0.102 0.000 1.153 70 P CA 0.464 63.518 63.100 -0.076 0.000 0.777 70 P CB 0.106 31.772 31.700 -0.058 0.000 0.794 71 G N -0.504 108.200 108.800 -0.160 0.000 3.141 71 G HA2 0.016 3.976 3.960 -0.000 0.000 0.218 71 G HA3 0.016 3.976 3.960 -0.000 0.000 0.218 71 G C 0.526 175.278 174.900 -0.248 0.000 1.170 71 G CA -0.060 44.918 45.100 -0.203 0.000 0.769 71 G HN 0.205 nan 8.290 nan 0.000 0.546 72 S N 0.180 115.755 115.700 -0.208 0.000 2.558 72 S HA 0.211 4.681 4.470 -0.000 0.000 0.288 72 S C 1.193 175.725 174.600 -0.114 0.000 1.318 72 S CA -0.047 58.036 58.200 -0.195 0.000 1.056 72 S CB 0.811 63.932 63.200 -0.132 0.000 0.853 72 S HN 0.279 nan 8.310 nan 0.000 0.505 73 K N 2.010 122.344 120.400 -0.111 0.000 2.391 73 K HA 0.133 4.452 4.320 -0.000 0.000 0.197 73 K C 0.298 176.853 176.600 -0.076 0.000 1.087 73 K CA -0.041 56.217 56.287 -0.050 0.000 1.012 73 K CB -0.465 32.020 32.500 -0.026 0.000 0.925 73 K HN 0.707 nan 8.250 nan 0.000 0.547 74 N N 1.987 120.613 118.700 -0.123 0.000 2.669 74 N HA -0.187 4.553 4.740 -0.000 0.000 0.266 74 N C 0.269 175.571 175.510 -0.347 0.000 1.024 74 N CA 0.159 53.133 53.050 -0.128 0.000 0.766 74 N CB -1.371 37.100 38.487 -0.027 0.000 0.898 74 N HN 0.247 nan 8.380 nan 0.000 0.548 75 L N -0.929 120.137 121.223 -0.262 0.000 2.291 75 L HA -0.087 4.253 4.340 -0.000 0.000 0.214 75 L C 1.866 178.643 176.870 -0.156 0.000 1.120 75 L CA 0.979 55.656 54.840 -0.272 0.000 0.799 75 L CB -0.137 41.836 42.059 -0.144 0.000 0.925 75 L HN 0.522 nan 8.230 nan 0.000 0.446 76 c N -1.475 117.149 118.600 0.039 0.000 2.594 76 c HA 0.100 4.670 4.570 -0.000 0.000 0.265 76 c C 0.585 174.669 174.090 -0.010 0.000 1.351 76 c CA -0.517 55.857 56.329 0.076 0.000 1.744 76 c CB -1.089 41.513 42.510 0.153 0.000 1.890 76 c HN 0.495 nan 8.230 nan 0.000 0.551 77 H N 1.206 120.343 119.070 0.111 0.000 2.905 77 H HA -0.121 4.435 4.556 -0.000 0.000 0.331 77 H C -0.281 175.075 175.328 0.046 0.000 1.078 77 H CA 1.458 57.543 56.048 0.063 0.000 1.084 77 H CB -1.416 28.376 29.762 0.050 0.000 1.617 77 H HN 0.599 nan 8.280 nan 0.000 0.383 78 I N -1.316 119.306 120.570 0.086 0.000 3.066 78 I HA 0.507 4.677 4.170 -0.000 0.000 0.307 78 I C -2.851 173.272 176.117 0.010 0.000 1.366 78 I CA -2.602 58.728 61.300 0.049 0.000 0.972 78 I CB 1.865 39.885 38.000 0.032 0.000 1.307 78 I HN -0.119 nan 8.210 nan 0.000 0.470 79 P HA 0.239 nan 4.420 nan 0.000 0.282 79 P C 0.913 178.135 177.300 -0.130 0.000 1.274 79 P CA 0.073 63.136 63.100 -0.062 0.000 0.770 79 P CB 0.935 32.604 31.700 -0.052 0.000 0.867 80 c N 2.676 121.144 118.600 -0.221 0.000 2.397 80 c HA -0.193 4.377 4.570 -0.000 0.000 0.279 80 c C 2.824 176.604 174.090 -0.518 0.000 1.206 80 c CA 2.241 58.288 56.329 -0.470 0.000 1.818 80 c CB -1.793 40.215 42.510 -0.836 0.000 2.087 80 c HN 0.658 nan 8.230 nan 0.000 0.488 81 S N 1.252 116.753 115.700 -0.331 0.000 2.420 81 S HA -0.178 4.292 4.470 -0.000 0.000 0.237 81 S C 1.904 176.457 174.600 -0.079 0.000 1.023 81 S CA 1.374 59.476 58.200 -0.162 0.000 0.991 81 S CB -0.485 62.663 63.200 -0.086 0.000 0.792 81 S HN 0.764 nan 8.310 nan 0.000 0.488 82 A N 2.021 124.798 122.820 -0.072 0.000 1.929 82 A HA 0.222 4.542 4.320 -0.000 0.000 0.216 82 A C 2.089 179.664 177.584 -0.015 0.000 1.176 82 A CA 0.897 52.916 52.037 -0.030 0.000 0.628 82 A CB -0.742 18.245 19.000 -0.021 0.000 0.816 82 A HN 0.513 nan 8.150 nan 0.000 0.444 83 L N -0.836 120.370 121.223 -0.029 0.000 2.642 83 L HA -0.082 4.258 4.340 -0.000 0.000 0.236 83 L C 0.780 177.694 176.870 0.074 0.000 1.169 83 L CA 0.348 55.203 54.840 0.025 0.000 0.851 83 L CB -0.305 41.781 42.059 0.045 0.000 0.968 83 L HN 0.291 nan 8.230 nan 0.000 0.453 84 L N -1.886 119.376 121.223 0.065 0.000 2.910 84 L HA 0.186 4.526 4.340 -0.000 0.000 0.252 84 L C 1.052 177.965 176.870 0.072 0.000 1.195 84 L CA 0.221 55.120 54.840 0.097 0.000 1.003 84 L CB 0.289 42.420 42.059 0.120 0.000 1.328 84 L HN -0.018 nan 8.230 nan 0.000 0.540 85 S N -1.188 114.544 115.700 0.054 0.000 2.600 85 S HA 0.103 4.573 4.470 -0.000 0.000 0.265 85 S C 1.572 176.218 174.600 0.076 0.000 1.325 85 S CA -0.099 58.131 58.200 0.050 0.000 1.002 85 S CB 1.068 64.287 63.200 0.032 0.000 0.921 85 S HN 0.230 nan 8.310 nan 0.000 0.554 86 S N 1.039 116.782 115.700 0.072 0.000 2.474 86 S HA -0.031 4.439 4.470 -0.000 0.000 0.235 86 S C 0.247 174.940 174.600 0.155 0.000 0.997 86 S CA 0.876 59.135 58.200 0.099 0.000 0.949 86 S CB -0.369 62.858 63.200 0.045 0.000 0.766 86 S HN 0.802 nan 8.310 nan 0.000 0.517 87 D N 0.658 121.118 120.400 0.100 0.000 2.392 87 D HA 0.230 4.869 4.640 -0.000 0.000 0.228 87 D C 1.214 177.537 176.300 0.039 0.000 1.074 87 D CA -0.433 53.618 54.000 0.086 0.000 0.838 87 D CB 0.532 41.359 40.800 0.045 0.000 1.067 87 D HN 0.208 nan 8.370 nan 0.000 0.511 88 I N 0.846 121.410 120.570 -0.010 0.000 3.164 88 I HA -0.130 4.040 4.170 -0.000 0.000 0.278 88 I C 1.192 177.262 176.117 -0.079 0.000 1.320 88 I CA 0.322 61.574 61.300 -0.080 0.000 1.422 88 I CB -0.820 37.066 38.000 -0.191 0.000 1.066 88 I HN 0.259 nan 8.210 nan 0.000 0.503 89 T N 1.884 116.404 114.554 -0.057 0.000 2.665 89 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 89 T C 2.148 176.806 174.700 -0.069 0.000 1.035 89 T CA 2.052 64.111 62.100 -0.069 0.000 1.151 89 T CB -0.276 68.565 68.868 -0.045 0.000 0.862 89 T HN 0.665 nan 8.240 nan 0.000 0.438 90 A N 1.129 123.925 122.820 -0.041 0.000 1.929 90 A HA 0.007 4.327 4.320 -0.000 0.000 0.216 90 A C 2.611 180.179 177.584 -0.026 0.000 1.176 90 A CA 1.580 53.600 52.037 -0.027 0.000 0.628 90 A CB -0.674 18.321 19.000 -0.008 0.000 0.816 90 A HN 0.436 nan 8.150 nan 0.000 0.444 91 S N -0.220 115.465 115.700 -0.026 0.000 2.356 91 S HA -0.141 4.329 4.470 -0.000 0.000 0.223 91 S C 1.888 176.451 174.600 -0.061 0.000 1.032 91 S CA 1.528 59.719 58.200 -0.015 0.000 1.005 91 S CB -0.513 62.678 63.200 -0.015 0.000 0.867 91 S HN 0.321 nan 8.310 nan 0.000 0.449 92 V N 2.828 122.668 119.914 -0.123 0.000 2.358 92 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 92 V C 1.750 177.725 176.094 -0.199 0.000 1.047 92 V CA 1.779 63.955 62.300 -0.207 0.000 1.035 92 V CB -0.958 30.708 31.823 -0.262 0.000 0.658 92 V HN 0.515 nan 8.190 nan 0.000 0.452 93 N N -1.144 117.469 118.700 -0.144 0.000 2.396 93 N HA -0.166 4.574 4.740 -0.000 0.000 0.180 93 N C 1.819 177.278 175.510 -0.085 0.000 1.028 93 N CA 1.221 54.193 53.050 -0.131 0.000 0.893 93 N CB -0.226 38.212 38.487 -0.081 0.000 0.967 93 N HN 0.544 nan 8.380 nan 0.000 0.440 94 c N 0.852 119.420 118.600 -0.053 0.000 2.544 94 c HA 0.224 4.794 4.570 -0.000 0.000 0.280 94 c C 2.901 176.952 174.090 -0.065 0.000 1.295 94 c CA 0.738 57.050 56.329 -0.028 0.000 1.702 94 c CB -1.107 41.411 42.510 0.013 0.000 2.090 94 c HN 0.461 nan 8.230 nan 0.000 0.493 95 A N 0.917 123.729 122.820 -0.014 0.000 1.997 95 A HA -0.258 4.062 4.320 -0.000 0.000 0.221 95 A C 2.166 179.830 177.584 0.133 0.000 1.172 95 A CA 2.184 54.306 52.037 0.141 0.000 0.645 95 A CB -0.651 18.414 19.000 0.108 0.000 0.813 95 A HN 0.822 nan 8.150 nan 0.000 0.454 96 K N -0.886 119.479 120.400 -0.059 0.000 2.103 96 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 96 K C 2.021 178.655 176.600 0.056 0.000 1.052 96 K CA 1.368 57.618 56.287 -0.062 0.000 0.945 96 K CB -0.142 32.143 32.500 -0.358 0.000 0.722 96 K HN 0.225 nan 8.250 nan 0.000 0.443 97 K N 1.412 121.811 120.400 -0.001 0.000 2.063 97 K HA -0.056 4.264 4.320 -0.000 0.000 0.208 97 K C 1.905 178.457 176.600 -0.080 0.000 1.048 97 K CA 1.119 57.420 56.287 0.023 0.000 0.928 97 K CB -0.250 32.286 32.500 0.060 0.000 0.713 97 K HN 0.104 nan 8.250 nan 0.000 0.442 98 I N 0.268 120.648 120.570 -0.317 0.000 2.090 98 I HA -0.264 3.905 4.170 -0.000 0.000 0.236 98 I C 2.026 178.065 176.117 -0.130 0.000 1.064 98 I CA 1.490 62.477 61.300 -0.522 0.000 1.324 98 I CB -0.736 36.803 38.000 -0.770 0.000 1.044 98 I HN -0.001 nan 8.210 nan 0.000 0.399 99 V N -2.007 117.978 119.914 0.119 0.000 3.140 99 V HA -0.139 3.981 4.120 -0.000 0.000 0.269 99 V C 1.901 178.116 176.094 0.202 0.000 1.149 99 V CA 1.850 64.281 62.300 0.218 0.000 1.162 99 V CB -0.674 31.418 31.823 0.447 0.000 0.756 99 V HN 0.314 nan 8.190 nan 0.000 0.523 100 S N -0.483 115.321 115.700 0.175 0.000 2.548 100 S HA 0.147 4.616 4.470 -0.000 0.000 0.215 100 S C 0.561 175.216 174.600 0.091 0.000 0.976 100 S CA -0.049 58.236 58.200 0.142 0.000 0.908 100 S CB -0.196 63.111 63.200 0.178 0.000 0.781 100 S HN 0.691 nan 8.310 nan 0.000 0.519 101 D N 2.118 122.563 120.400 0.075 0.000 2.274 101 D HA 0.241 4.881 4.640 -0.000 0.000 0.239 101 D C 0.384 176.706 176.300 0.036 0.000 1.104 101 D CA -0.089 53.951 54.000 0.067 0.000 0.840 101 D CB 1.516 42.386 40.800 0.118 0.000 1.100 101 D HN 0.225 nan 8.370 nan 0.000 0.477 102 G N 2.703 111.519 108.800 0.028 0.000 2.498 102 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.295 102 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.295 102 G C 0.424 175.324 174.900 0.001 0.000 0.657 102 G CA 0.542 45.651 45.100 0.015 0.000 1.702 102 G HN 0.588 nan 8.290 nan 0.000 0.369 103 D N -0.698 119.707 120.400 0.008 0.000 1.412 103 D HA 0.171 4.811 4.640 -0.000 0.000 0.786 103 D C 1.385 177.687 176.300 0.004 0.000 0.571 103 D CA 1.574 55.570 54.000 -0.007 0.000 1.290 103 D CB -0.610 40.162 40.800 -0.047 0.000 1.180 103 D HN 1.146 nan 8.370 nan 0.000 0.439 104 G N 1.073 109.881 108.800 0.013 0.000 2.525 104 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.248 104 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.248 104 G C 0.742 175.542 174.900 -0.167 0.000 1.238 104 G CA 0.187 45.320 45.100 0.055 0.000 0.926 104 G HN 0.179 nan 8.290 nan 0.000 0.574 105 M N 1.484 120.728 119.600 -0.594 0.000 2.686 105 M HA 0.051 4.530 4.480 -0.000 0.000 0.246 105 M C 2.010 178.069 176.300 -0.403 0.000 1.096 105 M CA 0.506 55.278 55.300 -0.882 0.000 1.076 105 M CB -0.398 30.738 32.600 -2.440 0.000 1.504 105 M HN 0.495 nan 8.290 nan 0.000 0.524 106 N N 0.399 119.035 118.700 -0.107 0.000 2.459 106 N HA -0.017 4.723 4.740 -0.000 0.000 0.181 106 N C 1.406 176.940 175.510 0.041 0.000 1.046 106 N CA 0.679 53.827 53.050 0.163 0.000 0.904 106 N CB 0.165 38.740 38.487 0.145 0.000 0.964 106 N HN 0.308 nan 8.380 nan 0.000 0.444 107 A N -0.009 122.725 122.820 -0.144 0.000 2.248 107 A HA -0.066 4.254 4.320 -0.000 0.000 0.210 107 A C 0.192 177.484 177.584 -0.487 0.000 1.174 107 A CA 0.253 52.097 52.037 -0.321 0.000 0.750 107 A CB -0.152 18.538 19.000 -0.516 0.000 0.780 107 A HN 0.286 nan 8.150 nan 0.000 0.478 108 W N -0.325 120.981 121.300 0.009 0.000 2.362 108 W HA 0.367 5.027 4.660 -0.000 0.000 0.316 108 W C 0.555 177.162 176.519 0.147 0.000 1.024 108 W CA -0.998 56.384 57.345 0.062 0.000 1.270 108 W CB 1.296 30.771 29.460 0.025 0.000 1.273 108 W HN -0.061 nan 8.180 nan 0.000 0.424 109 V N 3.667 123.728 119.914 0.246 0.000 2.282 109 V HA -0.335 3.785 4.120 -0.000 0.000 0.249 109 V C 2.258 178.463 176.094 0.184 0.000 1.057 109 V CA 2.885 65.289 62.300 0.174 0.000 1.032 109 V CB -0.972 30.923 31.823 0.120 0.000 0.645 109 V HN 0.676 nan 8.190 nan 0.000 0.447 110 A N -1.761 121.204 122.820 0.242 0.000 2.121 110 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 110 A C 1.886 179.583 177.584 0.188 0.000 1.154 110 A CA 1.481 53.658 52.037 0.233 0.000 0.679 110 A CB -0.687 18.482 19.000 0.283 0.000 0.795 110 A HN 0.787 nan 8.150 nan 0.000 0.458 111 W N 1.397 122.750 121.300 0.089 0.000 2.481 111 W HA -0.081 4.579 4.660 -0.000 0.000 0.293 111 W C 2.328 178.843 176.519 -0.007 0.000 1.201 111 W CA 1.427 58.779 57.345 0.011 0.000 1.328 111 W CB -0.025 29.426 29.460 -0.015 0.000 1.112 111 W HN 0.354 nan 8.180 nan 0.000 0.546 112 R N 0.093 120.598 120.500 0.009 0.000 2.119 112 R HA 0.095 4.435 4.340 -0.000 0.000 0.222 112 R C 1.819 177.968 176.300 -0.252 0.000 1.088 112 R CA 1.350 57.328 56.100 -0.203 0.000 0.984 112 R CB -0.590 29.781 30.300 0.117 0.000 0.884 112 R HN 0.116 nan 8.270 nan 0.000 0.447 113 K N -0.276 120.025 120.400 -0.164 0.000 2.098 113 K HA 0.032 4.352 4.320 -0.000 0.000 0.203 113 K C 1.761 178.169 176.600 -0.321 0.000 1.051 113 K CA 0.883 57.039 56.287 -0.218 0.000 0.957 113 K CB 0.065 32.463 32.500 -0.170 0.000 0.738 113 K HN 0.268 nan 8.250 nan 0.000 0.447 114 H N -1.471 117.375 119.070 -0.374 0.000 2.654 114 H HA 0.162 4.718 4.556 -0.000 0.000 0.264 114 H C 1.415 176.460 175.328 -0.472 0.000 0.954 114 H CA 0.601 56.337 56.048 -0.518 0.000 1.199 114 H CB 0.673 29.890 29.762 -0.909 0.000 1.446 114 H HN 0.197 nan 8.280 nan 0.000 0.516 115 c N -0.225 118.117 118.600 -0.430 0.000 2.553 115 c HA 0.151 4.721 4.570 -0.000 0.000 0.447 115 c C 1.238 174.936 174.090 -0.654 0.000 1.351 115 c CA -0.520 55.531 56.329 -0.464 0.000 2.354 115 c CB 0.657 42.867 42.510 -0.499 0.000 2.905 115 c HN 0.217 nan 8.230 nan 0.000 0.554 116 K N 1.643 121.375 120.400 -1.113 0.000 2.405 116 K HA 0.279 4.599 4.320 -0.000 0.000 0.276 116 K C 0.984 177.372 176.600 -0.353 0.000 1.099 116 K CA 1.275 57.062 56.287 -0.834 0.000 1.120 116 K CB -0.471 31.505 32.500 -0.872 0.000 0.877 116 K HN 0.723 nan 8.250 nan 0.000 0.472 117 G N 2.499 111.191 108.800 -0.180 0.000 2.144 117 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 117 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 117 G C 0.022 174.882 174.900 -0.066 0.000 0.988 117 G CA 0.328 45.372 45.100 -0.094 0.000 0.659 117 G HN 0.840 nan 8.290 nan 0.000 0.522 118 T N -2.238 112.284 114.554 -0.054 0.000 2.940 118 T HA 0.589 4.939 4.350 -0.000 0.000 0.288 118 T C -0.544 174.185 174.700 0.048 0.000 1.045 118 T CA 0.143 62.244 62.100 0.000 0.000 1.018 118 T CB 2.359 71.241 68.868 0.024 0.000 1.151 118 T HN 0.104 nan 8.240 nan 0.000 0.529 119 D N 1.610 122.046 120.400 0.059 0.000 2.359 119 D HA 0.143 4.783 4.640 -0.000 0.000 0.250 119 D C 1.600 177.983 176.300 0.137 0.000 1.264 119 D CA -0.439 53.607 54.000 0.077 0.000 0.911 119 D CB 0.442 41.266 40.800 0.040 0.000 1.056 119 D HN 0.537 nan 8.370 nan 0.000 0.499 120 V N 1.643 121.682 119.914 0.207 0.000 3.305 120 V HA -0.080 4.039 4.120 -0.000 0.000 0.269 120 V C 1.578 177.877 176.094 0.342 0.000 1.157 120 V CA 0.860 63.386 62.300 0.377 0.000 1.157 120 V CB -0.651 31.374 31.823 0.338 0.000 0.772 120 V HN 0.491 nan 8.190 nan 0.000 0.498 121 N N 0.396 119.204 118.700 0.180 0.000 2.381 121 N HA -0.096 4.644 4.740 -0.000 0.000 0.182 121 N C 1.774 177.312 175.510 0.048 0.000 1.025 121 N CA 1.320 54.445 53.050 0.124 0.000 0.888 121 N CB 0.120 38.653 38.487 0.076 0.000 0.965 121 N HN 0.473 nan 8.380 nan 0.000 0.438 122 V N -0.035 119.843 119.914 -0.059 0.000 2.688 122 V HA -0.191 3.929 4.120 -0.000 0.000 0.256 122 V C 1.009 176.838 176.094 -0.442 0.000 1.084 122 V CA 1.430 63.573 62.300 -0.262 0.000 1.103 122 V CB -0.512 31.097 31.823 -0.356 0.000 0.688 122 V HN 0.418 nan 8.190 nan 0.000 0.480 123 W N -0.322 121.032 121.300 0.091 0.000 2.800 123 W HA 0.153 4.812 4.660 -0.000 0.000 0.249 123 W C 1.603 178.168 176.519 0.077 0.000 1.294 123 W CA 0.568 57.974 57.345 0.103 0.000 1.402 123 W CB -0.038 29.501 29.460 0.132 0.000 1.126 123 W HN 0.400 nan 8.180 nan 0.000 0.652 124 I N -2.807 117.867 120.570 0.173 0.000 4.240 124 I HA 0.305 4.475 4.170 -0.000 0.000 0.331 124 I C 0.578 176.732 176.117 0.063 0.000 1.381 124 I CA -0.629 60.749 61.300 0.130 0.000 1.136 124 I CB -0.375 37.708 38.000 0.139 0.000 1.137 124 I HN -0.373 nan 8.210 nan 0.000 0.411 125 R N 1.997 122.512 120.500 0.026 0.000 2.537 125 R HA 0.472 4.812 4.340 -0.000 0.000 0.280 125 R C 1.303 177.604 176.300 0.002 0.000 1.058 125 R CA 1.076 57.179 56.100 0.004 0.000 1.057 125 R CB 0.495 30.780 30.300 -0.025 0.000 0.973 125 R HN 0.508 nan 8.270 nan 0.000 0.438 126 G N 1.450 110.253 108.800 0.005 0.000 2.284 126 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.230 126 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.230 126 G C 0.212 175.118 174.900 0.009 0.000 1.021 126 G CA -0.180 44.922 45.100 0.003 0.000 0.619 126 G HN 0.652 nan 8.290 nan 0.000 0.510 127 c N 1.653 120.262 118.600 0.016 0.000 2.676 127 c HA 0.607 5.177 4.570 -0.000 0.000 0.416 127 c C 1.107 175.206 174.090 0.015 0.000 1.299 127 c CA -0.156 56.184 56.329 0.017 0.000 2.048 127 c CB 0.415 42.941 42.510 0.026 0.000 2.713 127 c HN 0.534 nan 8.230 nan 0.000 0.624 128 R N 1.825 122.332 120.500 0.010 0.000 2.295 128 R HA 0.692 5.032 4.340 -0.000 0.000 0.324 128 R C -0.925 175.381 176.300 0.010 0.000 0.968 128 R CA -0.309 55.797 56.100 0.010 0.000 0.837 128 R CB 0.489 30.792 30.300 0.006 0.000 1.133 128 R HN 0.619 nan 8.270 nan 0.000 0.450 129 L N 0.000 121.231 121.223 0.013 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.847 54.840 0.012 0.000 0.813 129 L CB 0.000 42.071 42.059 0.020 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502