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 3p68_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.604 176.600 0.007 0.000 0.988 1 K CA 0.000 56.256 56.287 -0.051 0.000 0.838 1 K CB 0.000 32.403 32.500 -0.162 0.000 1.064 2 V N 5.286 125.186 119.914 -0.024 0.000 2.333 2 V HA 0.415 4.533 4.120 -0.004 0.000 0.274 2 V C -0.329 175.771 176.094 0.009 0.000 1.028 2 V CA -0.451 61.892 62.300 0.071 0.000 0.851 2 V CB 0.272 32.143 31.823 0.079 0.000 1.000 2 V HN 0.541 nan 8.190 nan 0.000 0.456 3 F N 2.743 122.722 119.950 0.049 0.000 2.389 3 F HA 0.591 5.114 4.527 -0.007 0.000 0.337 3 F C 1.260 177.005 175.800 -0.092 0.000 1.112 3 F CA 0.309 58.275 58.000 -0.056 0.000 1.192 3 F CB 1.028 39.933 39.000 -0.158 0.000 1.185 3 F HN 0.556 nan 8.300 nan 0.000 0.552 4 G N 2.054 110.886 108.800 0.053 0.000 2.572 4 G HA2 0.188 4.146 3.960 -0.004 0.000 0.261 4 G HA3 0.188 4.146 3.960 -0.004 0.000 0.261 4 G C 0.788 175.557 174.900 -0.219 0.000 1.197 4 G CA -0.557 44.536 45.100 -0.012 0.000 0.870 4 G HN 0.784 nan 8.290 nan 0.000 0.548 5 R N -0.203 120.173 120.500 -0.208 0.000 2.070 5 R HA -0.104 4.234 4.340 -0.004 0.000 0.233 5 R C 2.319 178.515 176.300 -0.173 0.000 1.137 5 R CA 2.011 57.921 56.100 -0.317 0.000 0.945 5 R CB -0.610 29.759 30.300 0.116 0.000 0.845 5 R HN 0.533 nan 8.270 nan 0.000 0.430 6 c N 0.652 119.224 118.600 -0.047 0.000 2.450 6 c HA 0.001 4.568 4.570 -0.004 0.000 0.279 6 c C 2.501 176.581 174.090 -0.018 0.000 1.335 6 c CA 0.571 56.890 56.329 -0.016 0.000 1.749 6 c CB -0.689 41.827 42.510 0.011 0.000 1.963 6 c HN 0.646 nan 8.230 nan 0.000 0.501 7 E N 0.658 120.859 120.200 0.002 0.000 2.085 7 E HA -0.245 4.103 4.350 -0.004 0.000 0.194 7 E C 2.021 178.685 176.600 0.106 0.000 0.994 7 E CA 1.120 57.572 56.400 0.087 0.000 0.801 7 E CB -0.143 29.641 29.700 0.140 0.000 0.743 7 E HN 0.515 nan 8.360 nan 0.000 0.453 8 L N 0.678 121.865 121.223 -0.060 0.000 2.109 8 L HA 0.006 4.343 4.340 -0.004 0.000 0.207 8 L C 2.263 178.984 176.870 -0.248 0.000 1.086 8 L CA 1.901 56.516 54.840 -0.376 0.000 0.760 8 L CB -0.666 41.011 42.059 -0.636 0.000 0.910 8 L HN 0.164 nan 8.230 nan 0.000 0.437 9 A N -0.259 122.471 122.820 -0.151 0.000 1.892 9 A HA -0.229 4.088 4.320 -0.004 0.000 0.218 9 A C 2.454 180.010 177.584 -0.047 0.000 1.188 9 A CA 2.201 54.200 52.037 -0.063 0.000 0.631 9 A CB -1.230 17.767 19.000 -0.006 0.000 0.822 9 A HN 0.567 nan 8.150 nan 0.000 0.447 10 A N -0.434 122.369 122.820 -0.029 0.000 1.898 10 A HA 0.211 4.528 4.320 -0.004 0.000 0.216 10 A C 2.526 180.104 177.584 -0.011 0.000 1.181 10 A CA 2.030 54.061 52.037 -0.010 0.000 0.620 10 A CB -1.048 17.959 19.000 0.011 0.000 0.819 10 A HN 1.116 nan 8.150 nan 0.000 0.442 11 A N -0.432 122.388 122.820 -0.001 0.000 1.908 11 A HA -0.163 4.154 4.320 -0.004 0.000 0.218 11 A C 2.268 179.884 177.584 0.054 0.000 1.181 11 A CA 1.927 53.995 52.037 0.051 0.000 0.627 11 A CB -0.561 18.440 19.000 0.003 0.000 0.818 11 A HN 0.536 nan 8.150 nan 0.000 0.445 12 M N -1.027 118.518 119.600 -0.091 0.000 2.175 12 M HA -0.140 4.338 4.480 -0.004 0.000 0.264 12 M C 2.261 178.503 176.300 -0.097 0.000 1.063 12 M CA 2.006 57.224 55.300 -0.138 0.000 1.119 12 M CB -0.276 32.205 32.600 -0.198 0.000 1.377 12 M HN 0.503 nan 8.290 nan 0.000 0.415 13 K N 0.498 120.860 120.400 -0.063 0.000 2.026 13 K HA -0.166 4.151 4.320 -0.004 0.000 0.208 13 K C 2.125 178.685 176.600 -0.068 0.000 1.048 13 K CA 1.419 57.676 56.287 -0.050 0.000 0.929 13 K CB -0.090 32.395 32.500 -0.025 0.000 0.713 13 K HN 0.138 nan 8.250 nan 0.000 0.439 14 R N -0.314 120.132 120.500 -0.089 0.000 2.117 14 R HA -0.130 4.207 4.340 -0.004 0.000 0.243 14 R C 1.353 177.489 176.300 -0.273 0.000 1.143 14 R CA 1.569 57.555 56.100 -0.189 0.000 0.968 14 R CB -0.196 29.951 30.300 -0.256 0.000 0.863 14 R HN 0.480 nan 8.270 nan 0.000 0.444 15 H N -1.198 117.801 119.070 -0.118 0.000 2.538 15 H HA 0.117 4.671 4.556 -0.004 0.000 0.286 15 H C 0.812 176.034 175.328 -0.177 0.000 1.035 15 H CA 0.668 56.630 56.048 -0.144 0.000 1.169 15 H CB 0.531 30.188 29.762 -0.175 0.000 1.417 15 H HN 0.484 nan 8.280 nan 0.000 0.567 16 G N 1.654 110.411 108.800 -0.072 0.000 2.221 16 G HA2 -0.285 3.673 3.960 -0.004 0.000 0.265 16 G HA3 -0.285 3.673 3.960 -0.004 0.000 0.265 16 G C 0.873 175.700 174.900 -0.121 0.000 1.041 16 G CA 0.448 45.510 45.100 -0.063 0.000 0.807 16 G HN 0.394 nan 8.290 nan 0.000 0.502 17 L N 0.434 121.513 121.223 -0.241 0.000 2.375 17 L HA 0.339 4.677 4.340 -0.004 0.000 0.215 17 L C 1.268 177.989 176.870 -0.248 0.000 1.108 17 L CA 0.745 55.295 54.840 -0.483 0.000 0.830 17 L CB -0.017 41.527 42.059 -0.859 0.000 0.959 17 L HN 0.313 nan 8.230 nan 0.000 0.457 18 D N 0.186 120.548 120.400 -0.062 0.000 2.458 18 D HA -0.077 4.561 4.640 -0.004 0.000 0.243 18 D C 0.785 177.184 176.300 0.165 0.000 1.146 18 D CA 0.420 54.480 54.000 0.100 0.000 0.877 18 D CB 0.409 41.252 40.800 0.071 0.000 1.176 18 D HN 0.198 nan 8.370 nan 0.000 0.461 19 N N 2.021 120.875 118.700 0.258 0.000 2.713 19 N HA -0.311 4.427 4.740 -0.004 0.000 0.251 19 N C -0.995 174.660 175.510 0.242 0.000 1.117 19 N CA 0.509 53.691 53.050 0.222 0.000 0.770 19 N CB -1.933 36.623 38.487 0.114 0.000 1.137 19 N HN 0.511 nan 8.380 nan 0.000 0.566 20 Y N 1.623 122.055 120.300 0.221 0.000 2.544 20 Y HA 0.176 4.725 4.550 -0.001 0.000 0.330 20 Y C 1.235 177.328 175.900 0.322 0.000 1.136 20 Y CA 0.220 58.427 58.100 0.178 0.000 1.417 20 Y CB 0.450 38.927 38.460 0.028 0.000 1.229 20 Y HN 0.124 nan 8.280 nan 0.000 0.532 21 R N 3.998 124.347 120.500 -0.252 0.000 3.758 21 R HA -0.213 4.124 4.340 -0.004 0.000 0.299 21 R C 0.944 177.266 176.300 0.035 0.000 1.182 21 R CA 1.027 57.100 56.100 -0.046 0.000 0.809 21 R CB -2.063 28.352 30.300 0.191 0.000 1.249 21 R HN 1.441 nan 8.270 nan 0.000 0.497 22 G N -1.252 107.541 108.800 -0.011 0.000 2.143 22 G HA2 -0.367 3.591 3.960 -0.004 0.000 0.249 22 G HA3 -0.367 3.591 3.960 -0.004 0.000 0.249 22 G C -0.247 174.541 174.900 -0.187 0.000 0.981 22 G CA 0.508 45.537 45.100 -0.118 0.000 0.665 22 G HN 0.379 nan 8.290 nan 0.000 0.528 23 Y N 2.298 122.667 120.300 0.116 0.000 2.404 23 Y HA 0.516 5.065 4.550 -0.003 0.000 0.344 23 Y C 1.276 177.290 175.900 0.191 0.000 0.970 23 Y CA -0.198 57.934 58.100 0.052 0.000 1.180 23 Y CB 1.064 39.410 38.460 -0.191 0.000 1.138 23 Y HN 0.392 nan 8.280 nan 0.000 0.510 24 S N 2.422 118.253 115.700 0.219 0.000 2.580 24 S HA -0.023 4.445 4.470 -0.004 0.000 0.266 24 S C 1.156 175.947 174.600 0.318 0.000 1.354 24 S CA -0.695 57.643 58.200 0.231 0.000 1.008 24 S CB 0.697 63.990 63.200 0.155 0.000 0.898 24 S HN 0.732 nan 8.310 nan 0.000 0.555 25 L N 2.322 123.714 121.223 0.282 0.000 2.079 25 L HA 0.108 4.445 4.340 -0.004 0.000 0.210 25 L C 2.446 179.471 176.870 0.258 0.000 1.081 25 L CA 2.382 57.397 54.840 0.291 0.000 0.752 25 L CB -1.623 40.537 42.059 0.168 0.000 0.896 25 L HN 1.009 nan 8.230 nan 0.000 0.433 26 G N -1.013 107.923 108.800 0.226 0.000 2.448 26 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.219 26 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.219 26 G C 1.501 176.525 174.900 0.208 0.000 1.127 26 G CA 0.702 45.957 45.100 0.259 0.000 0.766 26 G HN 0.460 nan 8.290 nan 0.000 0.552 27 N N 0.041 118.834 118.700 0.155 0.000 2.171 27 N HA -0.089 4.649 4.740 -0.004 0.000 0.184 27 N C 1.977 177.384 175.510 -0.171 0.000 1.021 27 N CA 0.984 54.082 53.050 0.080 0.000 0.854 27 N CB -0.239 38.275 38.487 0.045 0.000 0.994 27 N HN 0.566 nan 8.380 nan 0.000 0.426 28 W N 1.190 122.441 121.300 -0.081 0.000 2.388 28 W HA -0.046 4.613 4.660 -0.001 0.000 0.294 28 W C 2.315 178.708 176.519 -0.211 0.000 1.212 28 W CA 0.119 57.323 57.345 -0.235 0.000 1.271 28 W CB -0.605 28.724 29.460 -0.218 0.000 1.126 28 W HN -0.186 nan 8.180 nan 0.000 0.535 29 V N -0.577 119.380 119.914 0.072 0.000 2.379 29 V HA -0.315 3.803 4.120 -0.004 0.000 0.245 29 V C 2.171 178.098 176.094 -0.279 0.000 1.044 29 V CA 1.674 63.972 62.300 -0.004 0.000 1.036 29 V CB -1.180 30.701 31.823 0.096 0.000 0.664 29 V HN 0.403 nan 8.190 nan 0.000 0.453 30 c N 0.537 118.821 118.600 -0.527 0.000 2.413 30 c HA -0.151 4.417 4.570 -0.004 0.000 0.276 30 c C 3.084 176.884 174.090 -0.483 0.000 1.248 30 c CA 1.051 56.801 56.329 -0.965 0.000 1.742 30 c CB -1.190 41.005 42.510 -0.525 0.000 2.017 30 c HN 0.584 nan 8.230 nan 0.000 0.481 31 A N 0.058 122.752 122.820 -0.210 0.000 1.933 31 A HA 0.134 4.452 4.320 -0.004 0.000 0.218 31 A C 2.434 179.898 177.584 -0.200 0.000 1.175 31 A CA 2.101 54.053 52.037 -0.141 0.000 0.628 31 A CB -1.048 17.752 19.000 -0.333 0.000 0.814 31 A HN 0.827 nan 8.150 nan 0.000 0.444 32 A N -0.132 122.569 122.820 -0.200 0.000 1.969 32 A HA -0.086 4.231 4.320 -0.004 0.000 0.218 32 A C 2.030 179.448 177.584 -0.277 0.000 1.169 32 A CA 2.192 54.163 52.037 -0.110 0.000 0.635 32 A CB -0.366 18.660 19.000 0.043 0.000 0.810 32 A HN 0.478 nan 8.150 nan 0.000 0.445 33 K N -0.436 119.580 120.400 -0.640 0.000 2.009 33 K HA -0.117 4.201 4.320 -0.004 0.000 0.210 33 K C 1.193 177.269 176.600 -0.874 0.000 1.049 33 K CA 1.969 57.471 56.287 -1.309 0.000 0.929 33 K CB -0.587 30.816 32.500 -1.829 0.000 0.714 33 K HN 0.359 nan 8.250 nan 0.000 0.440 34 F N 1.044 120.785 119.950 -0.348 0.000 2.664 34 F HA 0.160 4.685 4.527 -0.004 0.000 0.296 34 F C 1.998 177.735 175.800 -0.104 0.000 1.125 34 F CA 0.402 58.288 58.000 -0.188 0.000 1.444 34 F CB -0.001 38.917 39.000 -0.136 0.000 1.114 34 F HN 0.073 nan 8.300 nan 0.000 0.576 35 E N -0.193 120.026 120.200 0.032 0.000 2.086 35 E HA -0.057 4.290 4.350 -0.004 0.000 0.190 35 E C 1.926 178.544 176.600 0.031 0.000 0.975 35 E CA 1.614 58.056 56.400 0.071 0.000 0.813 35 E CB -0.252 29.510 29.700 0.104 0.000 0.768 35 E HN 0.400 nan 8.360 nan 0.000 0.457 36 S N -0.788 114.894 115.700 -0.031 0.000 2.787 36 S HA 0.103 4.570 4.470 -0.004 0.000 0.255 36 S C 0.550 175.117 174.600 -0.055 0.000 1.051 36 S CA 0.071 58.267 58.200 -0.006 0.000 1.124 36 S CB 0.286 63.513 63.200 0.046 0.000 1.104 36 S HN 0.035 nan 8.310 nan 0.000 0.623 37 N N 1.129 119.704 118.700 -0.209 0.000 2.714 37 N HA -0.223 4.515 4.740 -0.004 0.000 0.250 37 N C -0.468 174.945 175.510 -0.162 0.000 1.117 37 N CA 0.989 53.845 53.050 -0.323 0.000 0.719 37 N CB -2.146 36.261 38.487 -0.134 0.000 1.081 37 N HN 0.580 nan 8.380 nan 0.000 0.557 38 F N -3.582 116.357 119.950 -0.019 0.000 2.884 38 F HA -0.237 4.287 4.527 -0.005 0.000 0.294 38 F C 0.719 176.595 175.800 0.125 0.000 0.723 38 F CA 0.513 58.536 58.000 0.039 0.000 1.294 38 F CB -2.084 36.958 39.000 0.069 0.000 1.551 38 F HN 0.343 nan 8.300 nan 0.000 0.363 39 N N 1.023 119.859 118.700 0.228 0.000 2.426 39 N HA 0.269 5.007 4.740 -0.004 0.000 0.257 39 N C 1.239 176.850 175.510 0.169 0.000 1.002 39 N CA 0.720 53.879 53.050 0.182 0.000 0.942 39 N CB 1.287 39.841 38.487 0.112 0.000 1.112 39 N HN 0.230 nan 8.380 nan 0.000 0.499 40 T N 0.765 115.438 114.554 0.198 0.000 2.977 40 T HA -0.120 4.228 4.350 -0.004 0.000 0.271 40 T C 0.975 175.750 174.700 0.126 0.000 1.105 40 T CA 1.204 63.404 62.100 0.166 0.000 1.116 40 T CB -0.045 68.935 68.868 0.186 0.000 0.878 40 T HN 0.574 nan 8.240 nan 0.000 0.509 41 Q N 0.777 120.642 119.800 0.108 0.000 2.320 41 Q HA 0.475 4.813 4.340 -0.004 0.000 0.201 41 Q C 0.741 176.792 176.000 0.086 0.000 0.910 41 Q CA -0.285 55.575 55.803 0.095 0.000 0.946 41 Q CB 0.201 28.983 28.738 0.073 0.000 1.062 41 Q HN 0.698 nan 8.270 nan 0.000 0.503 42 A N 1.748 124.618 122.820 0.082 0.000 2.511 42 A HA 0.252 4.570 4.320 -0.004 0.000 0.242 42 A C 0.453 178.056 177.584 0.032 0.000 1.069 42 A CA 0.349 52.418 52.037 0.054 0.000 0.763 42 A CB 0.113 19.147 19.000 0.055 0.000 1.001 42 A HN 0.244 nan 8.150 nan 0.000 0.498 43 T N 0.304 114.846 114.554 -0.020 0.000 2.903 43 T HA 0.705 5.053 4.350 -0.004 0.000 0.299 43 T C -0.911 173.720 174.700 -0.115 0.000 1.093 43 T CA -1.082 60.942 62.100 -0.127 0.000 1.002 43 T CB 1.663 70.432 68.868 -0.165 0.000 1.127 43 T HN 0.562 nan 8.240 nan 0.000 0.488 44 N N 0.811 119.407 118.700 -0.174 0.000 2.478 44 N HA 0.332 5.070 4.740 -0.004 0.000 0.291 44 N C -1.380 174.056 175.510 -0.123 0.000 1.090 44 N CA -0.670 52.318 53.050 -0.103 0.000 0.911 44 N CB 2.917 41.374 38.487 -0.049 0.000 1.546 44 N HN 0.589 nan 8.380 nan 0.000 0.500 45 R N 1.492 121.939 120.500 -0.088 0.000 2.340 45 R HA 0.278 4.616 4.340 -0.004 0.000 0.300 45 R C -0.331 175.944 176.300 -0.042 0.000 1.069 45 R CA -0.066 55.991 56.100 -0.071 0.000 0.984 45 R CB 0.201 30.471 30.300 -0.050 0.000 1.003 45 R HN 0.527 nan 8.270 nan 0.000 0.459 46 N N 0.347 119.026 118.700 -0.036 0.000 2.493 46 N HA 0.084 4.822 4.740 -0.004 0.000 0.275 46 N C 0.717 176.217 175.510 -0.017 0.000 1.186 46 N CA -0.048 52.991 53.050 -0.019 0.000 0.978 46 N CB 1.247 39.727 38.487 -0.011 0.000 1.184 46 N HN 0.740 nan 8.380 nan 0.000 0.487 47 T N -2.483 112.064 114.554 -0.012 0.000 2.881 47 T HA -0.205 4.143 4.350 -0.004 0.000 0.270 47 T C 1.056 175.747 174.700 -0.016 0.000 1.068 47 T CA 1.353 63.446 62.100 -0.012 0.000 1.131 47 T CB -0.353 68.510 68.868 -0.008 0.000 0.871 47 T HN 0.685 nan 8.240 nan 0.000 0.479 48 D N 1.009 121.398 120.400 -0.019 0.000 2.336 48 D HA 0.222 4.860 4.640 -0.004 0.000 0.229 48 D C 1.666 177.946 176.300 -0.033 0.000 1.061 48 D CA 0.594 54.577 54.000 -0.028 0.000 0.875 48 D CB -0.811 39.969 40.800 -0.035 0.000 0.904 48 D HN 0.641 nan 8.370 nan 0.000 0.525 49 G N 0.048 108.832 108.800 -0.026 0.000 2.199 49 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.254 49 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.254 49 G C 0.496 175.384 174.900 -0.021 0.000 0.982 49 G CA 0.469 45.555 45.100 -0.024 0.000 0.632 49 G HN 0.833 nan 8.290 nan 0.000 0.529 50 S N -0.337 115.348 115.700 -0.026 0.000 2.608 50 S HA 0.698 5.166 4.470 -0.004 0.000 0.261 50 S C 0.058 174.650 174.600 -0.013 0.000 1.314 50 S CA 0.762 58.956 58.200 -0.009 0.000 0.992 50 S CB 1.900 65.090 63.200 -0.016 0.000 0.935 50 S HN 0.713 nan 8.310 nan 0.000 0.564 51 T N 1.293 115.851 114.554 0.006 0.000 2.900 51 T HA 0.487 4.834 4.350 -0.004 0.000 0.295 51 T C -1.570 173.014 174.700 -0.192 0.000 1.044 51 T CA -0.721 61.282 62.100 -0.163 0.000 0.995 51 T CB 1.425 70.106 68.868 -0.311 0.000 1.072 51 T HN 0.626 nan 8.240 nan 0.000 0.473 52 D N 1.454 121.692 120.400 -0.271 0.000 2.168 52 D HA 0.445 5.083 4.640 -0.004 0.000 0.246 52 D C -0.999 175.132 176.300 -0.281 0.000 1.050 52 D CA -0.040 53.892 54.000 -0.112 0.000 0.857 52 D CB 1.133 41.928 40.800 -0.009 0.000 1.169 52 D HN 0.424 nan 8.370 nan 0.000 0.453 53 Y N 0.277 120.630 120.300 0.088 0.000 2.391 53 Y HA 0.525 5.081 4.550 0.009 0.000 0.341 53 Y C 1.027 176.976 175.900 0.082 0.000 0.965 53 Y CA -0.450 57.696 58.100 0.076 0.000 1.067 53 Y CB 2.241 40.742 38.460 0.069 0.000 1.199 53 Y HN 0.651 nan 8.280 nan 0.000 0.450 54 G N 2.004 110.931 108.800 0.212 0.000 2.698 54 G HA2 -0.222 3.735 3.960 -0.004 0.000 0.225 54 G HA3 -0.222 3.735 3.960 -0.004 0.000 0.225 54 G C 0.720 175.694 174.900 0.123 0.000 1.345 54 G CA -0.377 44.818 45.100 0.158 0.000 0.871 54 G HN 1.011 nan 8.290 nan 0.000 0.540 55 I N -1.754 118.873 120.570 0.094 0.000 2.335 55 I HA 0.025 4.192 4.170 -0.004 0.000 0.251 55 I C 1.949 178.101 176.117 0.059 0.000 1.129 55 I CA 2.085 63.426 61.300 0.068 0.000 1.402 55 I CB -0.621 37.381 38.000 0.004 0.000 1.069 55 I HN 0.354 nan 8.210 nan 0.000 0.424 56 L N 0.958 122.239 121.223 0.097 0.000 2.910 56 L HA 0.250 4.587 4.340 -0.004 0.000 0.252 56 L C 0.021 177.107 176.870 0.360 0.000 1.195 56 L CA -0.078 54.861 54.840 0.166 0.000 1.003 56 L CB 0.022 42.161 42.059 0.134 0.000 1.328 56 L HN 0.196 nan 8.230 nan 0.000 0.540 57 Q N 1.028 120.972 119.800 0.239 0.000 2.453 57 Q HA -0.175 4.162 4.340 -0.004 0.000 0.330 57 Q C -0.190 175.946 176.000 0.225 0.000 1.417 57 Q CA 0.946 56.874 55.803 0.209 0.000 0.902 57 Q CB -1.599 27.246 28.738 0.179 0.000 1.154 57 Q HN 0.504 nan 8.270 nan 0.000 0.395 58 I N 1.023 121.739 120.570 0.244 0.000 2.529 58 I HA 0.086 4.253 4.170 -0.004 0.000 0.284 58 I C 1.233 177.527 176.117 0.295 0.000 1.082 58 I CA 0.039 61.462 61.300 0.204 0.000 1.406 58 I CB 0.656 38.757 38.000 0.168 0.000 1.405 58 I HN 0.165 nan 8.210 nan 0.000 0.548 59 N N 3.494 122.392 118.700 0.330 0.000 2.479 59 N HA 0.055 4.793 4.740 -0.004 0.000 0.285 59 N C 0.928 176.643 175.510 0.340 0.000 1.075 59 N CA -0.228 53.012 53.050 0.316 0.000 0.967 59 N CB 1.436 40.073 38.487 0.250 0.000 1.137 59 N HN 0.699 nan 8.380 nan 0.000 0.472 60 S N 3.373 119.235 115.700 0.269 0.000 2.507 60 S HA -0.059 4.408 4.470 -0.004 0.000 0.235 60 S C 1.734 176.335 174.600 0.001 0.000 0.988 60 S CA 0.169 58.475 58.200 0.176 0.000 0.944 60 S CB -0.033 63.303 63.200 0.226 0.000 0.762 60 S HN 0.565 nan 8.310 nan 0.000 0.526 61 R N 0.059 120.519 120.500 -0.067 0.000 2.127 61 R HA -0.037 4.301 4.340 -0.004 0.000 0.238 61 R C 0.943 176.878 176.300 -0.609 0.000 1.134 61 R CA 1.629 57.522 56.100 -0.344 0.000 0.975 61 R CB -0.334 29.739 30.300 -0.378 0.000 0.865 61 R HN 0.706 nan 8.270 nan 0.000 0.447 62 W N -2.948 118.151 121.300 -0.335 0.000 3.231 62 W HA 0.115 4.770 4.660 -0.008 0.000 0.234 62 W C 1.337 177.428 176.519 -0.713 0.000 1.099 62 W CA -0.687 56.228 57.345 -0.716 0.000 1.467 62 W CB -0.170 28.463 29.460 -1.379 0.000 0.800 62 W HN -0.014 nan 8.180 nan 0.000 0.739 63 W N 0.010 121.434 121.300 0.208 0.000 3.013 63 W HA 0.276 4.929 4.660 -0.011 0.000 0.280 63 W C 0.662 177.219 176.519 0.063 0.000 1.249 63 W CA -0.078 57.342 57.345 0.125 0.000 1.577 63 W CB 0.042 29.556 29.460 0.090 0.000 1.057 63 W HN -0.301 nan 8.180 nan 0.000 0.613 64 c N -0.941 117.779 118.600 0.199 0.000 3.241 64 c HA 0.640 5.207 4.570 -0.004 0.000 0.312 64 c C -0.720 173.375 174.090 0.010 0.000 1.350 64 c CA -1.393 54.985 56.329 0.082 0.000 1.415 64 c CB 0.987 43.515 42.510 0.031 0.000 1.770 64 c HN 0.150 nan 8.230 nan 0.000 0.466 65 N N 0.850 119.531 118.700 -0.032 0.000 2.425 65 N HA 0.500 5.238 4.740 -0.004 0.000 0.268 65 N C 0.109 175.571 175.510 -0.080 0.000 0.991 65 N CA -0.038 52.986 53.050 -0.043 0.000 0.931 65 N CB 1.057 39.524 38.487 -0.032 0.000 1.130 65 N HN 0.859 nan 8.380 nan 0.000 0.493 66 D N 2.192 122.562 120.400 -0.050 0.000 2.469 66 D HA 0.193 4.831 4.640 -0.004 0.000 0.213 66 D C 1.091 177.390 176.300 -0.001 0.000 1.135 66 D CA 0.189 54.166 54.000 -0.038 0.000 0.834 66 D CB -0.333 40.488 40.800 0.034 0.000 1.009 66 D HN 0.698 nan 8.370 nan 0.000 0.507 67 G N 2.050 110.844 108.800 -0.010 0.000 2.189 67 G HA2 -0.387 3.571 3.960 -0.004 0.000 0.267 67 G HA3 -0.387 3.571 3.960 -0.004 0.000 0.267 67 G C 0.820 175.719 174.900 -0.002 0.000 0.975 67 G CA 0.556 45.651 45.100 -0.008 0.000 0.644 67 G HN 0.667 nan 8.290 nan 0.000 0.537 68 R N -1.163 119.342 120.500 0.008 0.000 2.637 68 R HA 0.466 4.804 4.340 -0.004 0.000 0.446 68 R C -0.352 175.947 176.300 -0.001 0.000 1.024 68 R CA 0.190 56.294 56.100 0.008 0.000 1.080 68 R CB -0.078 30.236 30.300 0.024 0.000 1.421 68 R HN 0.131 nan 8.270 nan 0.000 0.593 69 T N 2.151 116.694 114.554 -0.019 0.000 3.327 69 T HA 0.321 4.669 4.350 -0.004 0.000 0.373 69 T C -2.648 172.005 174.700 -0.078 0.000 1.589 69 T CA -1.430 60.643 62.100 -0.045 0.000 1.497 69 T CB 1.404 70.246 68.868 -0.044 0.000 1.032 69 T HN 0.008 nan 8.240 nan 0.000 0.640 70 P HA 0.208 nan 4.420 nan 0.000 0.261 70 P C 1.198 178.429 177.300 -0.115 0.000 1.173 70 P CA 1.269 64.322 63.100 -0.078 0.000 0.760 70 P CB 0.289 31.953 31.700 -0.061 0.000 0.783 71 G N 1.842 110.570 108.800 -0.119 0.000 2.199 71 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.254 71 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.254 71 G C 0.473 175.235 174.900 -0.231 0.000 0.982 71 G CA 0.272 45.282 45.100 -0.151 0.000 0.632 71 G HN 0.828 nan 8.290 nan 0.000 0.529 72 S N 0.366 115.925 115.700 -0.235 0.000 2.600 72 S HA 0.739 5.207 4.470 -0.004 0.000 0.265 72 S C 0.711 175.154 174.600 -0.260 0.000 1.325 72 S CA -0.140 57.863 58.200 -0.328 0.000 1.002 72 S CB 1.551 64.607 63.200 -0.241 0.000 0.921 72 S HN 0.505 nan 8.310 nan 0.000 0.554 73 R N 0.856 121.180 120.500 -0.294 0.000 2.797 73 R HA 0.464 4.801 4.340 -0.004 0.000 0.251 73 R C -0.525 175.735 176.300 -0.066 0.000 1.107 73 R CA -0.813 55.216 56.100 -0.118 0.000 1.084 73 R CB 0.087 30.403 30.300 0.027 0.000 1.205 73 R HN 0.822 nan 8.270 nan 0.000 0.515 74 N N 1.028 119.723 118.700 -0.010 0.000 2.703 74 N HA 0.161 4.898 4.740 -0.004 0.000 0.283 74 N C 0.203 175.754 175.510 0.068 0.000 1.851 74 N CA -0.001 53.065 53.050 0.027 0.000 0.826 74 N CB 0.030 38.526 38.487 0.015 0.000 1.239 74 N HN 0.489 nan 8.380 nan 0.000 0.495 75 L N -0.678 120.595 121.223 0.082 0.000 2.376 75 L HA 0.004 4.342 4.340 -0.004 0.000 0.219 75 L C 1.289 178.292 176.870 0.220 0.000 1.133 75 L CA 0.711 55.624 54.840 0.121 0.000 0.816 75 L CB -0.058 42.019 42.059 0.029 0.000 0.933 75 L HN 0.439 nan 8.230 nan 0.000 0.449 76 c N 0.140 118.898 118.600 0.263 0.000 2.697 76 c HA 0.125 4.693 4.570 -0.004 0.000 0.267 76 c C 0.909 175.060 174.090 0.101 0.000 1.278 76 c CA -0.659 55.783 56.329 0.189 0.000 1.708 76 c CB -1.430 41.195 42.510 0.191 0.000 1.860 76 c HN 0.627 nan 8.230 nan 0.000 0.589 77 N N 1.688 120.438 118.700 0.084 0.000 2.738 77 N HA -0.188 4.550 4.740 -0.004 0.000 0.249 77 N C -0.529 174.997 175.510 0.028 0.000 1.047 77 N CA 1.497 54.575 53.050 0.046 0.000 0.707 77 N CB -1.591 36.920 38.487 0.039 0.000 0.937 77 N HN 0.772 nan 8.380 nan 0.000 0.545 78 I N -4.471 116.114 120.570 0.025 0.000 2.894 78 I HA 0.635 4.802 4.170 -0.004 0.000 0.302 78 I C -2.735 173.366 176.117 -0.026 0.000 1.188 78 I CA -2.395 58.905 61.300 -0.000 0.000 1.014 78 I CB 2.879 40.878 38.000 -0.001 0.000 1.242 78 I HN -0.312 nan 8.210 nan 0.000 0.430 79 P HA 0.130 nan 4.420 nan 0.000 0.271 79 P C 0.515 177.724 177.300 -0.152 0.000 1.216 79 P CA -0.141 62.908 63.100 -0.086 0.000 0.776 79 P CB 1.114 32.772 31.700 -0.070 0.000 0.881 80 c N 1.700 120.132 118.600 -0.279 0.000 2.411 80 c HA -0.136 4.432 4.570 -0.004 0.000 0.279 80 c C 2.957 176.758 174.090 -0.481 0.000 1.288 80 c CA 1.749 57.745 56.329 -0.556 0.000 1.764 80 c CB -1.866 39.877 42.510 -1.279 0.000 1.974 80 c HN 0.716 nan 8.230 nan 0.000 0.498 81 S N 2.081 117.603 115.700 -0.297 0.000 2.402 81 S HA -0.173 4.295 4.470 -0.004 0.000 0.233 81 S C 1.931 176.493 174.600 -0.064 0.000 1.030 81 S CA 1.441 59.566 58.200 -0.126 0.000 1.003 81 S CB -0.564 62.598 63.200 -0.063 0.000 0.813 81 S HN 0.665 nan 8.310 nan 0.000 0.477 82 A N 1.604 124.381 122.820 -0.070 0.000 2.070 82 A HA 0.186 4.504 4.320 -0.004 0.000 0.220 82 A C 2.111 179.683 177.584 -0.019 0.000 1.159 82 A CA 1.104 53.120 52.037 -0.035 0.000 0.656 82 A CB -0.755 18.223 19.000 -0.036 0.000 0.800 82 A HN 0.593 nan 8.150 nan 0.000 0.453 83 L N -0.837 120.374 121.223 -0.020 0.000 2.610 83 L HA 0.088 4.425 4.340 -0.004 0.000 0.232 83 L C 1.225 178.139 176.870 0.073 0.000 1.149 83 L CA 0.198 55.056 54.840 0.029 0.000 0.872 83 L CB -0.094 42.005 42.059 0.065 0.000 0.992 83 L HN 0.360 nan 8.230 nan 0.000 0.447 84 L N -1.817 119.447 121.223 0.068 0.000 2.766 84 L HA 0.172 4.510 4.340 -0.004 0.000 0.242 84 L C 1.177 178.091 176.870 0.073 0.000 1.136 84 L CA -0.154 54.744 54.840 0.096 0.000 0.933 84 L CB 0.425 42.552 42.059 0.113 0.000 1.241 84 L HN 0.060 nan 8.230 nan 0.000 0.522 85 S N -0.064 115.667 115.700 0.052 0.000 2.585 85 S HA 0.020 4.488 4.470 -0.004 0.000 0.273 85 S C 1.565 176.207 174.600 0.070 0.000 1.339 85 S CA 0.180 58.407 58.200 0.045 0.000 1.028 85 S CB 1.206 64.420 63.200 0.023 0.000 0.906 85 S HN 0.388 nan 8.310 nan 0.000 0.528 86 S N 1.857 117.593 115.700 0.059 0.000 2.423 86 S HA -0.079 4.389 4.470 -0.004 0.000 0.231 86 S C 0.533 175.212 174.600 0.131 0.000 1.014 86 S CA 0.688 58.932 58.200 0.073 0.000 0.965 86 S CB -0.370 62.834 63.200 0.008 0.000 0.785 86 S HN 0.821 nan 8.310 nan 0.000 0.495 87 D N 1.781 122.232 120.400 0.084 0.000 2.280 87 D HA 0.172 4.810 4.640 -0.004 0.000 0.243 87 D C 1.013 177.309 176.300 -0.006 0.000 1.129 87 D CA -0.618 53.427 54.000 0.075 0.000 0.848 87 D CB 1.094 41.924 40.800 0.051 0.000 1.107 87 D HN 0.453 nan 8.370 nan 0.000 0.471 88 I N 1.121 121.636 120.570 -0.091 0.000 3.646 88 I HA -0.006 4.161 4.170 -0.004 0.000 0.301 88 I C 1.148 177.034 176.117 -0.386 0.000 1.276 88 I CA -0.242 60.920 61.300 -0.229 0.000 1.254 88 I CB -0.179 37.628 38.000 -0.322 0.000 1.020 88 I HN 0.105 nan 8.210 nan 0.000 0.473 89 T N 1.909 116.214 114.554 -0.415 0.000 2.635 89 T HA -0.227 4.121 4.350 -0.004 0.000 0.267 89 T C 2.160 176.735 174.700 -0.209 0.000 1.040 89 T CA 2.145 64.024 62.100 -0.367 0.000 1.156 89 T CB -0.290 68.506 68.868 -0.121 0.000 0.863 89 T HN 0.653 nan 8.240 nan 0.000 0.430 90 A N 1.153 123.895 122.820 -0.129 0.000 1.902 90 A HA -0.091 4.226 4.320 -0.004 0.000 0.217 90 A C 2.643 180.167 177.584 -0.099 0.000 1.181 90 A CA 1.984 53.968 52.037 -0.088 0.000 0.623 90 A CB -0.895 18.076 19.000 -0.049 0.000 0.818 90 A HN 0.437 nan 8.150 nan 0.000 0.443 91 S N -0.520 115.114 115.700 -0.110 0.000 2.368 91 S HA -0.126 4.342 4.470 -0.004 0.000 0.225 91 S C 1.910 176.409 174.600 -0.168 0.000 1.030 91 S CA 1.405 59.547 58.200 -0.098 0.000 0.999 91 S CB -0.431 62.722 63.200 -0.079 0.000 0.844 91 S HN 0.349 nan 8.310 nan 0.000 0.459 92 V N 2.936 122.690 119.914 -0.267 0.000 2.295 92 V HA -0.182 3.935 4.120 -0.004 0.000 0.246 92 V C 2.135 178.032 176.094 -0.328 0.000 1.049 92 V CA 1.619 63.704 62.300 -0.359 0.000 1.024 92 V CB -0.800 30.779 31.823 -0.406 0.000 0.648 92 V HN 0.420 nan 8.190 nan 0.000 0.447 93 N N -0.645 117.913 118.700 -0.236 0.000 2.149 93 N HA -0.185 4.552 4.740 -0.004 0.000 0.188 93 N C 1.825 177.240 175.510 -0.158 0.000 1.019 93 N CA 1.788 54.726 53.050 -0.187 0.000 0.857 93 N CB -0.840 37.580 38.487 -0.111 0.000 0.997 93 N HN 0.558 nan 8.380 nan 0.000 0.426 94 c N 0.752 119.277 118.600 -0.124 0.000 2.466 94 c HA 0.195 4.762 4.570 -0.004 0.000 0.278 94 c C 2.768 176.754 174.090 -0.173 0.000 1.288 94 c CA 0.827 57.096 56.329 -0.101 0.000 1.722 94 c CB -1.206 41.280 42.510 -0.040 0.000 2.017 94 c HN 0.472 nan 8.230 nan 0.000 0.488 95 A N 0.524 123.270 122.820 -0.124 0.000 1.948 95 A HA -0.238 4.080 4.320 -0.004 0.000 0.220 95 A C 2.149 179.696 177.584 -0.061 0.000 1.177 95 A CA 2.042 54.092 52.037 0.020 0.000 0.636 95 A CB -0.607 18.365 19.000 -0.047 0.000 0.815 95 A HN 0.772 nan 8.150 nan 0.000 0.449 96 K N -0.534 119.684 120.400 -0.305 0.000 2.097 96 K HA -0.156 4.162 4.320 -0.004 0.000 0.206 96 K C 2.179 178.768 176.600 -0.019 0.000 1.049 96 K CA 1.609 57.670 56.287 -0.376 0.000 0.933 96 K CB -0.123 31.914 32.500 -0.771 0.000 0.717 96 K HN 0.510 nan 8.250 nan 0.000 0.442 97 K N 1.138 121.488 120.400 -0.083 0.000 2.057 97 K HA -0.072 4.245 4.320 -0.004 0.000 0.206 97 K C 2.021 178.528 176.600 -0.154 0.000 1.050 97 K CA 1.024 57.290 56.287 -0.034 0.000 0.935 97 K CB 0.002 32.505 32.500 0.005 0.000 0.715 97 K HN 0.032 nan 8.250 nan 0.000 0.439 98 I N 0.345 120.627 120.570 -0.479 0.000 2.163 98 I HA -0.261 3.907 4.170 -0.004 0.000 0.243 98 I C 2.245 178.220 176.117 -0.237 0.000 1.085 98 I CA 0.976 61.818 61.300 -0.763 0.000 1.347 98 I CB -0.213 37.112 38.000 -1.124 0.000 1.044 98 I HN 0.044 nan 8.210 nan 0.000 0.408 99 V N -0.169 119.773 119.914 0.047 0.000 3.141 99 V HA -0.152 3.966 4.120 -0.004 0.000 0.265 99 V C 2.086 178.281 176.094 0.169 0.000 1.126 99 V CA 1.823 64.233 62.300 0.184 0.000 1.141 99 V CB -0.105 31.970 31.823 0.420 0.000 0.743 99 V HN 0.367 nan 8.190 nan 0.000 0.492 100 S N -0.532 115.264 115.700 0.160 0.000 2.558 100 S HA -0.045 4.423 4.470 -0.004 0.000 0.217 100 S C 1.394 176.044 174.600 0.083 0.000 0.975 100 S CA 0.769 59.049 58.200 0.134 0.000 0.912 100 S CB -0.096 63.199 63.200 0.159 0.000 0.776 100 S HN 0.733 nan 8.310 nan 0.000 0.526 101 D N 0.575 121.014 120.400 0.064 0.000 2.363 101 D HA 0.141 4.779 4.640 -0.004 0.000 0.220 101 D C 1.428 177.744 176.300 0.026 0.000 0.994 101 D CA 1.045 55.082 54.000 0.063 0.000 0.890 101 D CB -0.024 40.849 40.800 0.121 0.000 0.906 101 D HN 0.437 nan 8.370 nan 0.000 0.530 102 G N -0.322 108.497 108.800 0.032 0.000 2.905 102 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.196 102 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.196 102 G C 0.848 175.770 174.900 0.036 0.000 1.044 102 G CA -0.162 44.954 45.100 0.027 0.000 0.778 102 G HN 0.197 nan 8.290 nan 0.000 0.474 103 N N 1.942 120.660 118.700 0.030 0.000 2.214 103 N HA 0.398 5.135 4.740 -0.004 0.000 0.214 103 N C 1.455 176.998 175.510 0.055 0.000 1.132 103 N CA 1.357 54.435 53.050 0.048 0.000 0.856 103 N CB 0.972 39.483 38.487 0.040 0.000 1.020 103 N HN 1.251 nan 8.380 nan 0.000 0.509 104 G N 1.860 110.690 108.800 0.051 0.000 2.566 104 G HA2 -0.351 3.607 3.960 -0.004 0.000 0.280 104 G HA3 -0.351 3.607 3.960 -0.004 0.000 0.280 104 G C 0.792 175.569 174.900 -0.204 0.000 1.225 104 G CA 0.295 45.414 45.100 0.032 0.000 0.966 104 G HN 0.264 nan 8.290 nan 0.000 0.560 105 M N 1.590 120.772 119.600 -0.696 0.000 2.659 105 M HA 0.038 4.515 4.480 -0.004 0.000 0.243 105 M C 1.981 178.119 176.300 -0.271 0.000 1.111 105 M CA 0.467 55.217 55.300 -0.916 0.000 1.070 105 M CB -0.356 30.730 32.600 -2.522 0.000 1.525 105 M HN 0.472 nan 8.290 nan 0.000 0.517 106 N N 1.086 119.794 118.700 0.014 0.000 2.519 106 N HA -0.081 4.657 4.740 -0.004 0.000 0.186 106 N C 1.617 177.213 175.510 0.144 0.000 1.062 106 N CA 1.043 54.254 53.050 0.269 0.000 0.910 106 N CB -0.025 38.605 38.487 0.239 0.000 0.958 106 N HN 0.359 nan 8.380 nan 0.000 0.445 107 A N 0.389 123.206 122.820 -0.006 0.000 2.070 107 A HA -0.114 4.204 4.320 -0.004 0.000 0.220 107 A C 0.694 178.146 177.584 -0.220 0.000 1.159 107 A CA 0.524 52.450 52.037 -0.184 0.000 0.656 107 A CB -0.256 18.453 19.000 -0.485 0.000 0.800 107 A HN 0.303 nan 8.150 nan 0.000 0.453 108 W N 0.190 121.490 121.300 0.001 0.000 2.311 108 W HA 0.358 5.014 4.660 -0.007 0.000 0.317 108 W C 0.734 177.333 176.519 0.134 0.000 1.065 108 W CA -0.870 56.506 57.345 0.052 0.000 1.364 108 W CB 0.879 30.343 29.460 0.008 0.000 1.233 108 W HN -0.026 nan 8.180 nan 0.000 0.409 109 V N 3.945 124.006 119.914 0.245 0.000 2.282 109 V HA -0.356 3.761 4.120 -0.004 0.000 0.249 109 V C 2.315 178.516 176.094 0.178 0.000 1.057 109 V CA 2.850 65.257 62.300 0.177 0.000 1.032 109 V CB -0.885 31.005 31.823 0.110 0.000 0.645 109 V HN 0.697 nan 8.190 nan 0.000 0.447 110 A N -1.502 121.440 122.820 0.203 0.000 2.019 110 A HA -0.270 4.047 4.320 -0.004 0.000 0.219 110 A C 1.922 179.607 177.584 0.168 0.000 1.164 110 A CA 1.784 53.911 52.037 0.149 0.000 0.644 110 A CB -0.817 18.287 19.000 0.173 0.000 0.805 110 A HN 0.792 nan 8.150 nan 0.000 0.449 111 W N 0.612 121.957 121.300 0.075 0.000 2.379 111 W HA -0.141 4.517 4.660 -0.002 0.000 0.307 111 W C 2.333 178.860 176.519 0.014 0.000 1.200 111 W CA 1.765 59.114 57.345 0.006 0.000 1.297 111 W CB -0.173 29.245 29.460 -0.069 0.000 1.140 111 W HN 0.284 nan 8.180 nan 0.000 0.507 112 R N 0.355 120.947 120.500 0.153 0.000 2.091 112 R HA -0.190 4.148 4.340 -0.004 0.000 0.238 112 R C 1.717 177.893 176.300 -0.206 0.000 1.136 112 R CA 2.062 58.113 56.100 -0.082 0.000 0.959 112 R CB -0.595 29.798 30.300 0.155 0.000 0.856 112 R HN 0.141 nan 8.270 nan 0.000 0.437 113 N N -0.164 118.470 118.700 -0.110 0.000 2.424 113 N HA -0.010 4.728 4.740 -0.004 0.000 0.178 113 N C 0.819 176.212 175.510 -0.195 0.000 1.060 113 N CA 0.824 53.797 53.050 -0.128 0.000 0.901 113 N CB 0.356 38.797 38.487 -0.076 0.000 0.979 113 N HN 0.306 nan 8.380 nan 0.000 0.451 114 R N -1.761 118.597 120.500 -0.236 0.000 2.556 114 R HA 0.328 4.666 4.340 -0.004 0.000 0.276 114 R C 0.842 177.027 176.300 -0.193 0.000 0.931 114 R CA 0.012 55.936 56.100 -0.293 0.000 1.061 114 R CB 0.507 30.473 30.300 -0.558 0.000 1.432 114 R HN 0.106 nan 8.270 nan 0.000 0.547 115 c N 0.496 118.917 118.600 -0.299 0.000 2.553 115 c HA 0.183 4.750 4.570 -0.004 0.000 0.447 115 c C 0.971 174.744 174.090 -0.528 0.000 1.351 115 c CA -0.436 55.709 56.329 -0.306 0.000 2.354 115 c CB 0.124 42.435 42.510 -0.331 0.000 2.905 115 c HN 0.260 nan 8.230 nan 0.000 0.554 116 K N 1.373 121.142 120.400 -1.051 0.000 2.466 116 K HA 0.277 4.594 4.320 -0.004 0.000 0.278 116 K C 1.164 177.537 176.600 -0.378 0.000 1.048 116 K CA 1.284 56.988 56.287 -0.972 0.000 1.088 116 K CB -0.272 31.520 32.500 -1.180 0.000 0.884 116 K HN 0.673 nan 8.250 nan 0.000 0.478 117 G N 2.527 111.215 108.800 -0.188 0.000 2.179 117 G HA2 -0.328 3.629 3.960 -0.004 0.000 0.260 117 G HA3 -0.328 3.629 3.960 -0.004 0.000 0.260 117 G C 0.267 175.139 174.900 -0.048 0.000 0.977 117 G CA 0.716 45.766 45.100 -0.082 0.000 0.641 117 G HN 0.873 nan 8.290 nan 0.000 0.533 118 T N -1.905 112.621 114.554 -0.047 0.000 2.824 118 T HA 0.490 4.837 4.350 -0.004 0.000 0.277 118 T C 0.193 174.927 174.700 0.057 0.000 0.975 118 T CA 0.393 62.500 62.100 0.011 0.000 0.966 118 T CB 1.655 70.550 68.868 0.044 0.000 1.054 118 T HN 0.182 nan 8.240 nan 0.000 0.533 119 D N 0.933 121.370 120.400 0.062 0.000 2.551 119 D HA 0.127 4.765 4.640 -0.004 0.000 0.223 119 D C 1.521 177.891 176.300 0.117 0.000 1.144 119 D CA -0.408 53.629 54.000 0.062 0.000 1.025 119 D CB -0.504 40.306 40.800 0.016 0.000 1.085 119 D HN 0.499 nan 8.370 nan 0.000 0.506 120 V N 1.009 121.039 119.914 0.194 0.000 2.759 120 V HA -0.155 3.962 4.120 -0.004 0.000 0.256 120 V C 2.072 178.356 176.094 0.315 0.000 1.080 120 V CA 0.934 63.452 62.300 0.363 0.000 1.101 120 V CB -0.538 31.472 31.823 0.312 0.000 0.698 120 V HN 0.419 nan 8.190 nan 0.000 0.477 121 Q N 1.135 121.036 119.800 0.169 0.000 2.234 121 Q HA -0.194 4.143 4.340 -0.004 0.000 0.206 121 Q C 2.249 178.297 176.000 0.080 0.000 0.980 121 Q CA 1.967 57.847 55.803 0.127 0.000 0.869 121 Q CB -0.351 28.433 28.738 0.076 0.000 0.912 121 Q HN 0.754 nan 8.270 nan 0.000 0.436 122 A N -0.210 122.604 122.820 -0.009 0.000 1.986 122 A HA -0.200 4.118 4.320 -0.004 0.000 0.220 122 A C 1.559 179.029 177.584 -0.190 0.000 1.171 122 A CA 1.422 53.359 52.037 -0.167 0.000 0.640 122 A CB -1.238 17.560 19.000 -0.337 0.000 0.811 122 A HN 0.583 nan 8.150 nan 0.000 0.451 123 W N -0.100 121.241 121.300 0.067 0.000 2.699 123 W HA 0.112 4.771 4.660 -0.002 0.000 0.249 123 W C 1.587 178.141 176.519 0.059 0.000 1.280 123 W CA 0.776 58.167 57.345 0.076 0.000 1.345 123 W CB -0.188 29.330 29.460 0.097 0.000 1.128 123 W HN 0.529 nan 8.180 nan 0.000 0.642 124 I N -2.435 118.261 120.570 0.209 0.000 4.154 124 I HA 0.352 4.520 4.170 -0.004 0.000 0.334 124 I C 1.000 177.162 176.117 0.074 0.000 1.371 124 I CA -0.687 60.694 61.300 0.137 0.000 1.110 124 I CB -0.310 37.769 38.000 0.132 0.000 1.085 124 I HN -0.341 nan 8.210 nan 0.000 0.398 125 R N 2.270 122.798 120.500 0.046 0.000 2.538 125 R HA 0.265 4.603 4.340 -0.004 0.000 0.282 125 R C 1.350 177.659 176.300 0.014 0.000 1.009 125 R CA 1.698 57.806 56.100 0.014 0.000 1.063 125 R CB 0.221 30.508 30.300 -0.022 0.000 0.945 125 R HN 0.598 nan 8.270 nan 0.000 0.414 126 G N 2.595 111.403 108.800 0.013 0.000 2.205 126 G HA2 -0.311 3.646 3.960 -0.004 0.000 0.261 126 G HA3 -0.311 3.646 3.960 -0.004 0.000 0.261 126 G C 0.038 174.948 174.900 0.017 0.000 0.980 126 G CA 0.143 45.249 45.100 0.011 0.000 0.632 126 G HN 0.681 nan 8.290 nan 0.000 0.533 127 c N 1.063 119.678 118.600 0.024 0.000 2.527 127 c HA 0.575 5.142 4.570 -0.004 0.000 0.396 127 c C 1.279 175.380 174.090 0.019 0.000 1.289 127 c CA -0.665 55.679 56.329 0.024 0.000 2.047 127 c CB 0.659 43.189 42.510 0.033 0.000 2.568 127 c HN 0.536 nan 8.230 nan 0.000 0.573 128 R N 3.129 123.638 120.500 0.015 0.000 2.351 128 R HA 0.471 4.809 4.340 -0.004 0.000 0.321 128 R C -0.831 175.475 176.300 0.011 0.000 1.182 128 R CA 0.202 56.309 56.100 0.012 0.000 1.011 128 R CB -0.261 30.044 30.300 0.008 0.000 1.048 128 R HN 0.700 nan 8.270 nan 0.000 0.490 129 L N 0.000 121.231 121.223 0.013 0.000 2.949 129 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 129 L CA 0.000 54.848 54.840 0.013 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