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 3c75_1_L DATA FIRST_RESID 7 DATA SEQUENCE VDPRAKWQPQ DNDIQAcDYW RHcSIDGNIc DcSGGSLTNc PPGTKLATAS DATA SEQUENCE XVAScYNPTD GQSYLIAYRD ccGYNVSGRc PcLNTEGELP VYRPEFANDI DATA SEQUENCE IWcFGAEDDA MTYHcTISPI VGKAS 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.109 176.094 0.025 0.000 1.182 7 V CA 0.000 62.313 62.300 0.022 0.000 1.235 7 V CB 0.000 31.833 31.823 0.017 0.000 1.184 8 D N 3.306 123.723 120.400 0.027 0.000 2.428 8 D HA 0.352 4.991 4.640 -0.003 0.000 0.221 8 D C -0.959 175.364 176.300 0.039 0.000 1.123 8 D CA -1.919 52.098 54.000 0.029 0.000 0.869 8 D CB 1.830 42.646 40.800 0.026 0.000 1.032 8 D HN 0.232 nan 8.370 nan 0.000 0.506 9 P HA -0.141 nan 4.420 nan 0.000 0.221 9 P C 0.731 178.059 177.300 0.047 0.000 1.145 9 P CA 0.705 63.831 63.100 0.044 0.000 0.795 9 P CB 0.370 32.090 31.700 0.033 0.000 0.775 10 R N -0.735 119.789 120.500 0.039 0.000 2.334 10 R HA 0.357 4.695 4.340 -0.003 0.000 0.216 10 R C 0.971 177.298 176.300 0.044 0.000 0.905 10 R CA -0.211 55.911 56.100 0.038 0.000 1.064 10 R CB 0.260 30.576 30.300 0.027 0.000 1.046 10 R HN 0.142 nan 8.270 nan 0.000 0.508 11 A N 1.344 124.195 122.820 0.051 0.000 2.286 11 A HA 0.244 4.562 4.320 -0.003 0.000 0.286 11 A C -0.202 177.431 177.584 0.083 0.000 1.097 11 A CA -0.466 51.604 52.037 0.055 0.000 0.821 11 A CB 0.518 19.545 19.000 0.044 0.000 1.076 11 A HN 0.102 nan 8.150 nan 0.000 0.490 12 K N 0.292 120.741 120.400 0.082 0.000 2.414 12 K HA -0.000 4.318 4.320 -0.003 0.000 0.272 12 K C -0.624 176.085 176.600 0.181 0.000 0.993 12 K CA -0.108 56.252 56.287 0.122 0.000 0.964 12 K CB 0.302 32.857 32.500 0.091 0.000 0.925 12 K HN 0.661 nan 8.250 nan 0.000 0.487 13 W N 3.092 124.414 121.300 0.035 0.000 2.223 13 W HA -0.048 4.609 4.660 -0.004 0.000 0.334 13 W C -0.325 176.230 176.519 0.060 0.000 1.334 13 W CA 0.368 57.746 57.345 0.056 0.000 1.246 13 W CB 0.537 30.039 29.460 0.070 0.000 1.184 13 W HN 0.378 nan 8.180 nan 0.000 0.563 14 Q N 8.043 127.638 119.800 -0.342 0.000 2.771 14 Q HA 0.220 4.559 4.340 -0.003 0.000 0.247 14 Q C -2.223 173.388 176.000 -0.647 0.000 0.986 14 Q CA -1.727 53.876 55.803 -0.333 0.000 0.713 14 Q CB 1.213 29.852 28.738 -0.164 0.000 1.241 14 Q HN 0.328 nan 8.270 nan 0.000 0.488 15 P HA 0.024 nan 4.420 nan 0.000 0.271 15 P C -0.687 176.440 177.300 -0.288 0.000 1.218 15 P CA -0.020 62.559 63.100 -0.868 0.000 0.780 15 P CB 0.965 32.215 31.700 -0.750 0.000 0.901 16 Q N 0.546 120.263 119.800 -0.138 0.000 2.496 16 Q HA 0.627 4.965 4.340 -0.003 0.000 0.286 16 Q C -1.085 175.037 176.000 0.204 0.000 1.103 16 Q CA -0.637 55.182 55.803 0.027 0.000 0.813 16 Q CB 1.037 29.801 28.738 0.044 0.000 1.444 16 Q HN 0.203 nan 8.270 nan 0.000 0.443 17 D N -0.739 119.812 120.400 0.250 0.000 2.952 17 D HA 0.206 4.844 4.640 -0.003 0.000 0.373 17 D C -0.733 175.764 176.300 0.329 0.000 1.360 17 D CA -0.121 54.147 54.000 0.446 0.000 0.788 17 D CB -0.159 40.830 40.800 0.316 0.000 1.192 17 D HN 0.760 nan 8.370 nan 0.000 0.462 18 N N -1.000 117.862 118.700 0.270 0.000 2.113 18 N HA 0.045 4.783 4.740 -0.003 0.000 0.223 18 N C -0.631 174.935 175.510 0.093 0.000 1.310 18 N CA -0.311 52.827 53.050 0.146 0.000 0.896 18 N CB 1.037 39.580 38.487 0.094 0.000 1.097 18 N HN -0.033 nan 8.380 nan 0.000 0.507 19 D N 1.709 122.174 120.400 0.108 0.000 2.319 19 D HA 0.129 4.767 4.640 -0.003 0.000 0.237 19 D C 1.028 177.266 176.300 -0.103 0.000 1.353 19 D CA -0.575 53.431 54.000 0.010 0.000 0.992 19 D CB 1.277 42.106 40.800 0.049 0.000 1.368 19 D HN 0.266 nan 8.370 nan 0.000 0.564 20 I N 0.112 120.452 120.570 -0.384 0.000 2.850 20 I HA -0.093 4.075 4.170 -0.003 0.000 0.266 20 I C 0.865 176.921 176.117 -0.101 0.000 1.257 20 I CA 0.814 61.705 61.300 -0.681 0.000 1.465 20 I CB 0.002 37.571 38.000 -0.718 0.000 1.091 20 I HN 0.180 nan 8.210 nan 0.000 0.467 21 Q N 1.668 121.446 119.800 -0.037 0.000 2.222 21 Q HA 0.433 4.771 4.340 -0.003 0.000 0.206 21 Q C 0.300 176.334 176.000 0.057 0.000 0.877 21 Q CA -0.134 55.679 55.803 0.017 0.000 0.958 21 Q CB 0.659 29.390 28.738 -0.012 0.000 1.075 21 Q HN 0.646 nan 8.270 nan 0.000 0.483 22 A N -0.308 122.589 122.820 0.128 0.000 2.304 22 A HA 0.229 4.548 4.320 -0.003 0.000 0.323 22 A C 0.822 178.551 177.584 0.241 0.000 1.195 22 A CA -0.654 51.469 52.037 0.144 0.000 0.826 22 A CB 0.748 19.828 19.000 0.133 0.000 1.184 22 A HN 0.413 nan 8.150 nan 0.000 0.496 23 c N 1.174 119.873 118.600 0.165 0.000 2.401 23 c HA -0.125 4.444 4.570 -0.003 0.000 0.286 23 c C 1.818 176.131 174.090 0.373 0.000 1.332 23 c CA 1.481 57.930 56.329 0.200 0.000 1.795 23 c CB -0.985 41.602 42.510 0.130 0.000 1.922 23 c HN 0.899 nan 8.230 nan 0.000 0.520 24 D N -1.180 119.393 120.400 0.288 0.000 2.325 24 D HA -0.048 4.590 4.640 -0.003 0.000 0.225 24 D C 0.470 176.878 176.300 0.179 0.000 1.096 24 D CA -0.365 53.750 54.000 0.191 0.000 0.844 24 D CB -0.616 40.145 40.800 -0.065 0.000 0.925 24 D HN 0.527 nan 8.370 nan 0.000 0.513 25 Y N 2.222 122.666 120.300 0.239 0.000 2.652 25 Y HA -0.044 4.504 4.550 -0.003 0.000 0.344 25 Y C 1.667 177.671 175.900 0.172 0.000 1.254 25 Y CA -0.722 57.440 58.100 0.103 0.000 1.480 25 Y CB 0.498 38.938 38.460 -0.033 0.000 1.345 25 Y HN 0.141 nan 8.280 nan 0.000 0.617 26 W N 5.202 126.082 121.300 -0.700 0.000 2.519 26 W HA -0.024 4.635 4.660 -0.000 0.000 0.266 26 W C 0.691 177.200 176.519 -0.018 0.000 1.253 26 W CA 0.929 58.174 57.345 -0.166 0.000 1.274 26 W CB -0.367 28.951 29.460 -0.236 0.000 1.114 26 W HN 0.583 nan 8.180 nan 0.000 0.596 27 R N 0.074 119.816 120.500 -1.263 0.000 2.313 27 R HA -0.025 4.313 4.340 -0.003 0.000 0.199 27 R C 1.025 177.292 176.300 -0.055 0.000 0.958 27 R CA 0.474 56.092 56.100 -0.802 0.000 1.047 27 R CB -0.293 29.421 30.300 -0.977 0.000 0.955 27 R HN 0.249 nan 8.270 nan 0.000 0.481 28 H N -0.563 118.643 119.070 0.226 0.000 2.517 28 H HA 0.022 4.579 4.556 0.000 0.000 0.282 28 H C 1.930 177.324 175.328 0.109 0.000 1.023 28 H CA -0.368 55.843 56.048 0.272 0.000 1.169 28 H CB -0.311 29.627 29.762 0.294 0.000 1.454 28 H HN 0.286 nan 8.280 nan 0.000 0.556 29 c N -0.206 118.420 118.600 0.043 0.000 2.402 29 c HA 0.006 4.575 4.570 -0.003 0.000 0.301 29 c C 1.504 175.336 174.090 -0.430 0.000 1.455 29 c CA 0.900 56.771 56.329 -0.764 0.000 1.787 29 c CB -0.936 40.900 42.510 -1.124 0.000 1.726 29 c HN 0.368 nan 8.230 nan 0.000 0.565 30 S N -0.756 114.830 115.700 -0.190 0.000 2.801 30 S HA 0.414 4.883 4.470 -0.003 0.000 0.236 30 S C -0.421 173.711 174.600 -0.780 0.000 0.852 30 S CA -0.504 57.517 58.200 -0.299 0.000 1.089 30 S CB -0.384 62.821 63.200 0.007 0.000 1.376 30 S HN 0.604 nan 8.310 nan 0.000 0.470 31 I N 1.859 122.037 120.570 -0.653 0.000 2.440 31 I HA 0.495 4.663 4.170 -0.003 0.000 0.294 31 I C -0.932 175.005 176.117 -0.299 0.000 0.995 31 I CA -0.243 60.684 61.300 -0.621 0.000 1.306 31 I CB 1.060 38.878 38.000 -0.303 0.000 1.407 31 I HN 0.183 nan 8.210 nan 0.000 0.501 32 D N 4.918 125.174 120.400 -0.241 0.000 2.696 32 D HA 0.673 5.312 4.640 -0.003 0.000 0.251 32 D C -0.083 176.079 176.300 -0.230 0.000 1.188 32 D CA 0.582 54.463 54.000 -0.198 0.000 0.876 32 D CB 1.552 42.237 40.800 -0.192 0.000 1.334 32 D HN 0.845 nan 8.370 nan 0.000 0.540 33 G N 3.792 112.481 108.800 -0.185 0.000 2.246 33 G HA2 -0.079 3.880 3.960 -0.003 0.000 0.196 33 G HA3 -0.079 3.880 3.960 -0.003 0.000 0.196 33 G C -1.063 173.876 174.900 0.064 0.000 1.180 33 G CA -0.670 44.346 45.100 -0.140 0.000 1.291 33 G HN 0.586 nan 8.290 nan 0.000 0.508 34 N N 0.078 118.914 118.700 0.227 0.000 2.235 34 N HA 0.527 5.266 4.740 -0.003 0.000 0.293 34 N C -0.856 174.652 175.510 -0.004 0.000 1.083 34 N CA -0.625 52.462 53.050 0.061 0.000 0.801 34 N CB 2.441 40.939 38.487 0.019 0.000 1.559 34 N HN 0.445 nan 8.380 nan 0.000 0.472 35 I N 1.518 122.041 120.570 -0.078 0.000 2.421 35 I HA 0.040 4.209 4.170 -0.003 0.000 0.291 35 I C 1.518 177.595 176.117 -0.066 0.000 1.089 35 I CA -0.406 60.836 61.300 -0.097 0.000 1.354 35 I CB 0.340 38.248 38.000 -0.153 0.000 1.413 35 I HN 0.599 nan 8.210 nan 0.000 0.513 36 c N 3.786 122.361 118.600 -0.042 0.000 2.401 36 c HA -0.191 4.378 4.570 -0.003 0.000 0.286 36 c C 2.284 176.358 174.090 -0.026 0.000 1.332 36 c CA 1.154 57.457 56.329 -0.043 0.000 1.795 36 c CB -1.128 41.373 42.510 -0.016 0.000 1.922 36 c HN 0.884 nan 8.230 nan 0.000 0.520 37 D N -0.414 119.974 120.400 -0.020 0.000 2.218 37 D HA -0.112 4.527 4.640 -0.003 0.000 0.204 37 D C 1.598 177.885 176.300 -0.022 0.000 0.976 37 D CA 1.056 55.043 54.000 -0.022 0.000 0.853 37 D CB -0.113 40.669 40.800 -0.030 0.000 0.939 37 D HN 0.499 nan 8.370 nan 0.000 0.481 38 c N 0.011 118.594 118.600 -0.029 0.000 2.573 38 c HA 0.245 4.814 4.570 -0.003 0.000 0.273 38 c C 1.347 175.429 174.090 -0.013 0.000 1.346 38 c CA 0.470 56.785 56.329 -0.023 0.000 1.702 38 c CB -1.513 40.978 42.510 -0.031 0.000 1.751 38 c HN 0.400 nan 8.230 nan 0.000 0.583 39 S N -1.479 114.220 115.700 -0.002 0.000 3.073 39 S HA 0.493 4.961 4.470 -0.003 0.000 0.252 39 S C 0.779 175.421 174.600 0.070 0.000 0.953 39 S CA 0.571 58.797 58.200 0.043 0.000 1.105 39 S CB 0.023 63.251 63.200 0.046 0.000 1.070 39 S HN 0.829 nan 8.310 nan 0.000 0.574 40 G N 0.204 109.022 108.800 0.030 0.000 2.278 40 G HA2 -0.060 3.898 3.960 -0.003 0.000 0.210 40 G HA3 -0.060 3.898 3.960 -0.003 0.000 0.210 40 G C 0.675 175.573 174.900 -0.002 0.000 1.000 40 G CA -0.026 45.085 45.100 0.018 0.000 0.635 40 G HN 1.099 nan 8.290 nan 0.000 0.495 41 G N 0.058 108.857 108.800 -0.003 0.000 2.666 41 G HA2 0.769 4.728 3.960 -0.003 0.000 0.207 41 G HA3 0.769 4.728 3.960 -0.003 0.000 0.207 41 G C 0.456 175.346 174.900 -0.016 0.000 1.481 41 G CA 1.183 46.274 45.100 -0.015 0.000 1.071 41 G HN 1.828 nan 8.290 nan 0.000 0.572 42 S N -2.395 113.295 115.700 -0.017 0.000 2.776 42 S HA 0.361 4.830 4.470 -0.003 0.000 0.292 42 S C 0.829 175.420 174.600 -0.015 0.000 1.187 42 S CA -0.028 58.159 58.200 -0.022 0.000 0.834 42 S CB 1.101 64.286 63.200 -0.025 0.000 1.199 42 S HN 0.831 nan 8.310 nan 0.000 0.514 43 L N 1.298 122.504 121.223 -0.028 0.000 2.081 43 L HA 0.017 4.356 4.340 -0.003 0.000 0.212 43 L C 2.153 179.026 176.870 0.005 0.000 1.080 43 L CA 2.963 57.795 54.840 -0.013 0.000 0.754 43 L CB -0.839 41.176 42.059 -0.074 0.000 0.893 43 L HN 1.074 nan 8.230 nan 0.000 0.433 44 T N -4.337 110.208 114.554 -0.014 0.000 3.044 44 T HA 0.293 4.641 4.350 -0.003 0.000 0.260 44 T C 0.503 175.196 174.700 -0.013 0.000 1.019 44 T CA -0.521 61.571 62.100 -0.015 0.000 0.921 44 T CB -0.226 68.624 68.868 -0.029 0.000 1.053 44 T HN 0.194 nan 8.240 nan 0.000 0.533 45 N N 0.087 118.779 118.700 -0.014 0.000 2.328 45 N HA 0.511 5.249 4.740 -0.003 0.000 0.299 45 N C -0.976 174.522 175.510 -0.021 0.000 1.179 45 N CA -0.517 52.522 53.050 -0.018 0.000 0.793 45 N CB 1.639 40.113 38.487 -0.022 0.000 1.366 45 N HN 0.149 nan 8.380 nan 0.000 0.493 46 c N 1.159 119.740 118.600 -0.033 0.000 2.443 46 c HA 0.493 5.062 4.570 -0.003 0.000 0.369 46 c C -1.882 172.168 174.090 -0.066 0.000 1.241 46 c CA -0.689 55.611 56.329 -0.049 0.000 2.413 46 c CB 0.761 43.228 42.510 -0.072 0.000 2.451 46 c HN 0.555 nan 8.230 nan 0.000 0.595 47 P HA 0.299 nan 4.420 nan 0.000 0.277 47 P C -2.544 174.656 177.300 -0.166 0.000 1.240 47 P CA -0.973 62.071 63.100 -0.093 0.000 0.798 47 P CB -0.128 31.538 31.700 -0.057 0.000 0.979 48 P HA -0.013 nan 4.420 nan 0.000 0.267 48 P C 1.087 178.270 177.300 -0.194 0.000 1.195 48 P CA 1.302 64.338 63.100 -0.107 0.000 0.773 48 P CB 0.019 31.694 31.700 -0.042 0.000 0.837 49 G N 0.618 109.329 108.800 -0.149 0.000 2.284 49 G HA2 -0.251 3.708 3.960 -0.003 0.000 0.261 49 G HA3 -0.251 3.708 3.960 -0.003 0.000 0.261 49 G C 0.430 175.112 174.900 -0.364 0.000 0.997 49 G CA 0.731 45.744 45.100 -0.145 0.000 0.621 49 G HN 0.872 nan 8.290 nan 0.000 0.534 50 T N -1.349 112.886 114.554 -0.532 0.000 2.912 50 T HA 0.722 5.070 4.350 -0.003 0.000 0.280 50 T C -0.344 174.212 174.700 -0.241 0.000 0.989 50 T CA -0.566 61.219 62.100 -0.524 0.000 0.995 50 T CB 2.230 70.717 68.868 -0.634 0.000 1.077 50 T HN 0.202 nan 8.240 nan 0.000 0.531 51 K N 1.220 121.518 120.400 -0.170 0.000 2.244 51 K HA 0.493 4.811 4.320 -0.003 0.000 0.260 51 K C -1.032 175.531 176.600 -0.061 0.000 0.951 51 K CA -1.043 55.191 56.287 -0.088 0.000 0.826 51 K CB 1.892 34.361 32.500 -0.052 0.000 1.108 51 K HN 0.576 nan 8.250 nan 0.000 0.433 52 L N 2.636 123.836 121.223 -0.038 0.000 2.283 52 L HA 0.300 4.638 4.340 -0.003 0.000 0.287 52 L C -0.056 176.820 176.870 0.011 0.000 1.073 52 L CA -0.035 54.796 54.840 -0.015 0.000 0.822 52 L CB 0.292 42.341 42.059 -0.017 0.000 1.186 52 L HN 0.798 nan 8.230 nan 0.000 0.436 53 A N 3.199 126.038 122.820 0.031 0.000 2.406 53 A HA 0.432 4.751 4.320 -0.003 0.000 0.243 53 A C 1.124 178.741 177.584 0.055 0.000 1.082 53 A CA 0.386 52.462 52.037 0.065 0.000 0.786 53 A CB 0.121 19.183 19.000 0.103 0.000 1.029 53 A HN 0.916 nan 8.150 nan 0.000 0.495 54 T N -2.145 112.450 114.554 0.069 0.000 2.971 54 T HA 0.545 4.894 4.350 -0.003 0.000 0.252 54 T C 0.564 175.277 174.700 0.021 0.000 1.022 54 T CA 0.690 62.812 62.100 0.036 0.000 0.980 54 T CB -0.109 68.780 68.868 0.035 0.000 1.044 54 T HN 1.324 nan 8.240 nan 0.000 0.501 55 A N 1.201 124.059 122.820 0.064 0.000 2.313 55 A HA 0.956 5.274 4.320 -0.003 0.000 0.323 55 A C 0.018 177.545 177.584 -0.095 0.000 1.133 55 A CA -0.193 51.843 52.037 -0.001 0.000 0.847 55 A CB 1.507 20.564 19.000 0.096 0.000 1.308 55 A HN 1.219 nan 8.150 nan 0.000 0.475 59 A N 0.400 123.322 122.820 0.169 0.000 2.573 59 A HA 0.811 5.129 4.320 -0.003 0.000 0.299 59 A C -0.567 177.134 177.584 0.196 0.000 1.060 59 A CA 0.261 52.487 52.037 0.315 0.000 0.736 59 A CB 1.175 20.403 19.000 0.381 0.000 1.280 59 A HN 2.339 nan 8.150 nan 0.000 0.401 60 S N 0.780 116.596 115.700 0.194 0.000 2.481 60 S HA 0.497 4.966 4.470 -0.003 0.000 0.276 60 S C -0.168 174.534 174.600 0.171 0.000 1.247 60 S CA -0.114 58.182 58.200 0.160 0.000 1.053 60 S CB -0.632 62.638 63.200 0.116 0.000 0.925 60 S HN 1.033 nan 8.310 nan 0.000 0.491 61 c N 5.825 124.578 118.600 0.255 0.000 2.408 61 c HA 0.418 4.986 4.570 -0.003 0.000 0.321 61 c C -0.482 173.901 174.090 0.487 0.000 1.245 61 c CA -1.010 55.527 56.329 0.347 0.000 1.523 61 c CB 0.077 42.809 42.510 0.372 0.000 2.178 61 c HN 0.938 nan 8.230 nan 0.000 0.488 62 Y N 3.363 123.855 120.300 0.320 0.000 2.377 62 Y HA 0.290 4.838 4.550 -0.003 0.000 0.330 62 Y C 0.404 176.322 175.900 0.031 0.000 1.108 62 Y CA 0.504 58.705 58.100 0.169 0.000 1.308 62 Y CB 0.354 38.899 38.460 0.143 0.000 1.216 62 Y HN 0.730 nan 8.280 nan 0.000 0.518 63 N N 8.538 126.627 118.700 -1.019 0.000 2.485 63 N HA 0.272 5.010 4.740 -0.003 0.000 0.243 63 N C -2.080 172.674 175.510 -1.261 0.000 0.987 63 N CA -2.641 49.494 53.050 -1.525 0.000 0.940 63 N CB 1.346 38.766 38.487 -1.777 0.000 1.122 63 N HN 0.403 nan 8.380 nan 0.000 0.509 64 P HA -0.111 nan 4.420 nan 0.000 0.219 64 P C 0.900 178.010 177.300 -0.317 0.000 1.146 64 P CA 1.206 64.086 63.100 -0.367 0.000 0.808 64 P CB 0.362 31.996 31.700 -0.110 0.000 0.779 65 T N 0.510 114.832 114.554 -0.387 0.000 2.821 65 T HA -0.109 4.239 4.350 -0.003 0.000 0.267 65 T C 1.016 175.592 174.700 -0.207 0.000 1.046 65 T CA 1.982 63.944 62.100 -0.230 0.000 1.139 65 T CB -0.555 68.207 68.868 -0.175 0.000 0.871 65 T HN 0.372 nan 8.240 nan 0.000 0.454 66 D N -1.058 119.167 120.400 -0.292 0.000 2.479 66 D HA 0.317 4.955 4.640 -0.003 0.000 0.218 66 D C 1.372 177.537 176.300 -0.225 0.000 1.177 66 D CA 0.451 54.335 54.000 -0.194 0.000 0.830 66 D CB -0.452 40.284 40.800 -0.107 0.000 1.014 66 D HN 0.292 nan 8.370 nan 0.000 0.503 67 G N -0.147 108.441 108.800 -0.353 0.000 2.238 67 G HA2 -0.370 3.588 3.960 -0.003 0.000 0.270 67 G HA3 -0.370 3.588 3.960 -0.003 0.000 0.270 67 G C 0.526 175.275 174.900 -0.253 0.000 0.977 67 G CA 0.667 45.623 45.100 -0.240 0.000 0.639 67 G HN 0.432 nan 8.290 nan 0.000 0.544 68 Q N -0.017 119.565 119.800 -0.363 0.000 2.414 68 Q HA 0.638 4.977 4.340 -0.003 0.000 0.206 68 Q C -0.096 175.646 176.000 -0.430 0.000 1.058 68 Q CA 0.301 55.876 55.803 -0.380 0.000 1.025 68 Q CB 1.140 29.568 28.738 -0.516 0.000 1.196 68 Q HN 0.299 nan 8.270 nan 0.000 0.586 69 S N -0.160 115.248 115.700 -0.487 0.000 2.548 69 S HA 0.613 5.081 4.470 -0.003 0.000 0.276 69 S C -1.593 172.801 174.600 -0.344 0.000 1.129 69 S CA -0.563 57.512 58.200 -0.209 0.000 0.931 69 S CB 0.695 63.909 63.200 0.024 0.000 1.068 69 S HN 0.360 nan 8.310 nan 0.000 0.480 70 Y N 0.888 121.260 120.300 0.121 0.000 2.576 70 Y HA 0.665 5.213 4.550 -0.002 0.000 0.346 70 Y C -0.490 175.474 175.900 0.106 0.000 1.018 70 Y CA -1.160 57.011 58.100 0.119 0.000 1.050 70 Y CB 0.877 39.441 38.460 0.173 0.000 1.280 70 Y HN 0.501 nan 8.280 nan 0.000 0.474 71 L N 3.402 124.752 121.223 0.212 0.000 2.292 71 L HA 0.521 4.860 4.340 -0.003 0.000 0.284 71 L C -1.100 175.770 176.870 -0.000 0.000 1.065 71 L CA -0.293 54.604 54.840 0.095 0.000 0.806 71 L CB 0.317 42.411 42.059 0.057 0.000 1.175 71 L HN 0.399 nan 8.230 nan 0.000 0.431 72 I N 4.563 125.046 120.570 -0.145 0.000 2.441 72 I HA 0.459 4.627 4.170 -0.003 0.000 0.295 72 I C 0.145 175.953 176.117 -0.514 0.000 0.994 72 I CA -0.771 60.300 61.300 -0.382 0.000 1.144 72 I CB 1.373 38.985 38.000 -0.648 0.000 1.314 72 I HN 0.686 nan 8.210 nan 0.000 0.445 73 A N 6.461 129.042 122.820 -0.398 0.000 2.341 73 A HA 0.446 4.764 4.320 -0.003 0.000 0.326 73 A C -0.918 176.511 177.584 -0.259 0.000 1.402 73 A CA -0.402 51.455 52.037 -0.300 0.000 0.957 73 A CB -0.404 18.485 19.000 -0.184 0.000 1.151 73 A HN 0.509 nan 8.150 nan 0.000 0.533 74 Y N 2.456 122.723 120.300 -0.055 0.000 2.603 74 Y HA 0.142 4.691 4.550 -0.002 0.000 0.341 74 Y C 1.017 176.938 175.900 0.036 0.000 1.272 74 Y CA 0.182 58.292 58.100 0.015 0.000 1.891 74 Y CB -0.479 38.017 38.460 0.059 0.000 1.910 74 Y HN 0.575 nan 8.280 nan 0.000 0.432 75 R N 0.931 121.508 120.500 0.129 0.000 2.441 75 R HA 0.181 4.519 4.340 -0.003 0.000 0.284 75 R C -0.391 176.009 176.300 0.168 0.000 1.070 75 R CA -0.545 55.628 56.100 0.121 0.000 1.047 75 R CB 0.633 30.962 30.300 0.048 0.000 1.016 75 R HN 0.321 nan 8.270 nan 0.000 0.477 76 D N 0.762 121.276 120.400 0.191 0.000 2.294 76 D HA 0.210 4.849 4.640 -0.003 0.000 0.250 76 D C -0.491 175.836 176.300 0.045 0.000 1.058 76 D CA -0.274 53.821 54.000 0.158 0.000 0.950 76 D CB 1.371 42.319 40.800 0.248 0.000 1.158 76 D HN 0.419 nan 8.370 nan 0.000 0.453 77 c N 1.654 120.231 118.600 -0.038 0.000 2.298 77 c HA 0.562 5.131 4.570 -0.003 0.000 0.323 77 c C 0.251 174.285 174.090 -0.093 0.000 1.284 77 c CA -0.704 55.586 56.329 -0.066 0.000 1.577 77 c CB -0.453 42.026 42.510 -0.053 0.000 2.249 77 c HN 0.545 nan 8.230 nan 0.000 0.497 78 c N 1.090 119.641 118.600 -0.082 0.000 2.913 78 c HA 0.955 5.524 4.570 -0.003 0.000 0.322 78 c C 1.224 175.273 174.090 -0.069 0.000 1.292 78 c CA 0.502 56.798 56.329 -0.054 0.000 1.649 78 c CB 0.862 43.356 42.510 -0.026 0.000 2.139 78 c HN 1.204 nan 8.230 nan 0.000 0.475 79 G N -0.506 108.298 108.800 0.006 0.000 2.201 79 G HA2 -0.133 3.826 3.960 -0.003 0.000 0.212 79 G HA3 -0.133 3.826 3.960 -0.003 0.000 0.212 79 G C -0.530 174.521 174.900 0.251 0.000 0.994 79 G CA 0.217 45.357 45.100 0.067 0.000 0.644 79 G HN 0.594 nan 8.290 nan 0.000 0.508 80 Y N 0.150 120.373 120.300 -0.128 0.000 2.633 80 Y HA 0.737 5.291 4.550 0.007 0.000 0.339 80 Y C 0.335 176.245 175.900 0.016 0.000 1.045 80 Y CA -2.242 55.775 58.100 -0.137 0.000 1.098 80 Y CB 1.159 39.337 38.460 -0.470 0.000 1.296 80 Y HN 0.113 nan 8.280 nan 0.000 0.494 81 N N 0.041 118.844 118.700 0.173 0.000 2.503 81 N HA 0.106 4.845 4.740 -0.003 0.000 0.267 81 N C -0.729 174.930 175.510 0.250 0.000 1.214 81 N CA -0.123 53.014 53.050 0.145 0.000 0.959 81 N CB 0.966 39.488 38.487 0.058 0.000 1.142 81 N HN 0.515 nan 8.380 nan 0.000 0.455 82 V N 2.843 122.857 119.914 0.166 0.000 2.681 82 V HA -0.092 4.026 4.120 -0.003 0.000 0.306 82 V C 1.689 177.804 176.094 0.034 0.000 1.077 82 V CA 1.182 63.546 62.300 0.107 0.000 1.224 82 V CB -0.005 31.922 31.823 0.174 0.000 0.879 82 V HN 0.928 nan 8.190 nan 0.000 0.494 83 S N 4.585 120.157 115.700 -0.214 0.000 2.387 83 S HA -0.045 4.423 4.470 -0.003 0.000 0.230 83 S C 1.766 176.340 174.600 -0.044 0.000 1.035 83 S CA 1.534 59.623 58.200 -0.185 0.000 1.014 83 S CB -0.855 62.091 63.200 -0.423 0.000 0.836 83 S HN 2.688 nan 8.310 nan 0.000 0.466 84 G N 1.010 109.790 108.800 -0.033 0.000 2.184 84 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.264 84 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.264 84 G C 0.142 175.034 174.900 -0.013 0.000 0.975 84 G CA 0.361 45.459 45.100 -0.004 0.000 0.642 84 G HN 0.684 nan 8.290 nan 0.000 0.536 85 R N -1.156 119.325 120.500 -0.032 0.000 2.589 85 R HA 0.534 4.872 4.340 -0.003 0.000 0.293 85 R C 0.845 177.124 176.300 -0.035 0.000 0.963 85 R CA -0.184 55.900 56.100 -0.027 0.000 0.905 85 R CB 1.205 31.489 30.300 -0.026 0.000 1.144 85 R HN 0.637 nan 8.270 nan 0.000 0.459 86 c N 2.258 120.844 118.600 -0.025 0.000 3.349 86 c HA -0.077 4.491 4.570 -0.003 0.000 0.275 86 c C -1.840 172.229 174.090 -0.035 0.000 1.322 86 c CA -0.700 55.611 56.329 -0.029 0.000 2.261 86 c CB -2.312 40.174 42.510 -0.041 0.000 1.446 86 c HN 0.607 nan 8.230 nan 0.000 0.533 87 P HA 0.533 nan 4.420 nan 0.000 0.279 87 P C -0.072 177.214 177.300 -0.022 0.000 1.239 87 P CA 0.164 63.254 63.100 -0.016 0.000 0.789 87 P CB 1.126 32.822 31.700 -0.007 0.000 0.933 88 c N 2.292 120.871 118.600 -0.036 0.000 3.318 88 c HA 0.727 5.295 4.570 -0.003 0.000 0.322 88 c C -0.894 173.169 174.090 -0.045 0.000 1.398 88 c CA -0.382 55.930 56.329 -0.029 0.000 1.339 88 c CB 1.770 44.248 42.510 -0.052 0.000 1.668 88 c HN 0.608 nan 8.230 nan 0.000 0.462 89 L N 3.099 124.308 121.223 -0.024 0.000 2.710 89 L HA 0.572 4.911 4.340 -0.003 0.000 0.262 89 L C -1.751 175.106 176.870 -0.023 0.000 0.940 89 L CA 0.092 54.902 54.840 -0.049 0.000 0.944 89 L CB 1.180 43.210 42.059 -0.048 0.000 1.348 89 L HN 0.771 nan 8.230 nan 0.000 0.425 90 N N 1.942 120.598 118.700 -0.073 0.000 2.229 90 N HA 0.723 5.461 4.740 -0.003 0.000 0.298 90 N C -0.679 174.741 175.510 -0.151 0.000 1.114 90 N CA -0.046 52.943 53.050 -0.103 0.000 0.776 90 N CB 2.406 40.801 38.487 -0.152 0.000 1.501 90 N HN 0.586 nan 8.380 nan 0.000 0.474 91 T N -2.293 112.172 114.554 -0.147 0.000 3.633 91 T HA 0.216 4.565 4.350 -0.003 0.000 0.278 91 T C -0.444 174.184 174.700 -0.119 0.000 0.991 91 T CA -0.616 61.418 62.100 -0.109 0.000 1.036 91 T CB -0.050 68.783 68.868 -0.059 0.000 1.148 91 T HN 0.111 nan 8.240 nan 0.000 0.501 92 E N 1.721 121.801 120.200 -0.201 0.000 2.292 92 E HA 0.371 4.719 4.350 -0.003 0.000 0.265 92 E C 1.450 177.992 176.600 -0.096 0.000 1.093 92 E CA 0.772 57.065 56.400 -0.177 0.000 0.922 92 E CB 0.429 29.942 29.700 -0.312 0.000 1.001 92 E HN 0.821 nan 8.360 nan 0.000 0.444 93 G N 3.305 112.052 108.800 -0.088 0.000 2.166 93 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.260 93 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.260 93 G C 0.352 175.197 174.900 -0.091 0.000 0.986 93 G CA 0.409 45.438 45.100 -0.118 0.000 0.683 93 G HN 0.506 nan 8.290 nan 0.000 0.527 94 E N 0.394 120.576 120.200 -0.030 0.000 2.417 94 E HA 0.310 4.659 4.350 -0.003 0.000 0.261 94 E C 0.782 177.387 176.600 0.010 0.000 1.000 94 E CA 0.075 56.493 56.400 0.031 0.000 0.919 94 E CB 0.133 29.837 29.700 0.007 0.000 0.955 94 E HN 0.479 nan 8.360 nan 0.000 0.455 95 L N 5.598 126.858 121.223 0.063 0.000 2.358 95 L HA 0.449 4.787 4.340 -0.003 0.000 0.268 95 L C -2.001 174.849 176.870 -0.034 0.000 1.032 95 L CA -2.246 52.590 54.840 -0.007 0.000 0.805 95 L CB 1.188 43.258 42.059 0.017 0.000 1.253 95 L HN 0.385 nan 8.230 nan 0.000 0.452 96 P HA 0.024 nan 4.420 nan 0.000 0.274 96 P C 0.701 177.891 177.300 -0.184 0.000 1.246 96 P CA -0.363 62.651 63.100 -0.143 0.000 0.795 96 P CB 0.852 32.456 31.700 -0.160 0.000 1.006 97 V N 1.719 121.614 119.914 -0.033 0.000 2.546 97 V HA -0.260 3.858 4.120 -0.003 0.000 0.254 97 V C 1.428 177.566 176.094 0.073 0.000 1.076 97 V CA 1.959 64.279 62.300 0.034 0.000 1.087 97 V CB -1.455 30.409 31.823 0.068 0.000 0.674 97 V HN 0.570 nan 8.190 nan 0.000 0.470 98 Y N -0.592 119.745 120.300 0.062 0.000 2.578 98 Y HA 0.305 4.853 4.550 -0.003 0.000 0.297 98 Y C 1.501 177.451 175.900 0.083 0.000 1.176 98 Y CA -0.213 57.923 58.100 0.060 0.000 1.315 98 Y CB -0.349 38.137 38.460 0.044 0.000 1.031 98 Y HN 0.055 nan 8.280 nan 0.000 0.524 99 R N 1.622 122.018 120.500 -0.174 0.000 2.881 99 R HA 0.229 4.567 4.340 -0.003 0.000 0.331 99 R C -2.130 174.214 176.300 0.074 0.000 1.207 99 R CA -1.823 54.248 56.100 -0.049 0.000 1.265 99 R CB 0.055 30.276 30.300 -0.132 0.000 1.351 99 R HN 0.210 nan 8.270 nan 0.000 0.613 100 P HA -0.248 nan 4.420 nan 0.000 0.219 100 P C 0.476 177.917 177.300 0.236 0.000 1.158 100 P CA 1.601 64.850 63.100 0.248 0.000 0.895 100 P CB 0.353 32.239 31.700 0.311 0.000 0.792 101 E N -1.006 119.190 120.200 -0.006 0.000 2.301 101 E HA -0.181 4.167 4.350 -0.003 0.000 0.202 101 E C 1.123 177.371 176.600 -0.587 0.000 1.017 101 E CA 1.264 57.435 56.400 -0.382 0.000 0.831 101 E CB -1.072 28.278 29.700 -0.582 0.000 0.742 101 E HN 0.431 nan 8.360 nan 0.000 0.491 102 F N -0.707 119.289 119.950 0.077 0.000 2.724 102 F HA 0.451 4.977 4.527 -0.003 0.000 0.310 102 F C 0.252 176.116 175.800 0.106 0.000 1.107 102 F CA -0.552 57.492 58.000 0.073 0.000 1.218 102 F CB 0.630 39.643 39.000 0.021 0.000 1.042 102 F HN -0.094 nan 8.300 nan 0.000 0.540 103 A N 1.259 124.258 122.820 0.299 0.000 2.260 103 A HA 0.360 4.679 4.320 -0.003 0.000 0.308 103 A C 0.672 178.430 177.584 0.289 0.000 1.254 103 A CA -0.521 51.654 52.037 0.231 0.000 0.874 103 A CB -0.166 18.931 19.000 0.163 0.000 1.153 103 A HN 0.573 nan 8.150 nan 0.000 0.527 104 N N 1.237 120.028 118.700 0.151 0.000 2.273 104 N HA 0.029 4.767 4.740 -0.003 0.000 0.231 104 N C -0.920 174.567 175.510 -0.039 0.000 1.134 104 N CA -0.378 52.734 53.050 0.103 0.000 0.856 104 N CB 0.505 39.012 38.487 0.034 0.000 1.068 104 N HN 0.492 nan 8.380 nan 0.000 0.510 105 D N 0.718 121.071 120.400 -0.077 0.000 2.349 105 D HA 0.206 4.844 4.640 -0.003 0.000 0.214 105 D C 0.512 176.679 176.300 -0.222 0.000 1.063 105 D CA -0.009 53.910 54.000 -0.136 0.000 0.847 105 D CB 0.949 41.691 40.800 -0.096 0.000 0.933 105 D HN 0.403 nan 8.370 nan 0.000 0.513 106 I N 1.395 121.768 120.570 -0.327 0.000 2.581 106 I HA 0.044 4.212 4.170 -0.003 0.000 0.288 106 I C 0.359 176.083 176.117 -0.654 0.000 1.047 106 I CA -0.589 60.362 61.300 -0.582 0.000 1.374 106 I CB 1.442 38.844 38.000 -0.996 0.000 1.423 106 I HN -0.282 nan 8.210 nan 0.000 0.549 107 I N 5.196 125.453 120.570 -0.522 0.000 2.294 107 I HA 0.011 4.180 4.170 -0.003 0.000 0.295 107 I C -0.352 175.502 176.117 -0.439 0.000 1.098 107 I CA -0.348 60.742 61.300 -0.350 0.000 1.277 107 I CB -0.375 37.487 38.000 -0.230 0.000 1.434 107 I HN 0.582 nan 8.210 nan 0.000 0.498 108 W N 5.577 126.830 121.300 -0.078 0.000 1.395 108 W HA 0.158 4.818 4.660 -0.001 0.000 0.451 108 W C 0.862 177.303 176.519 -0.131 0.000 0.619 108 W CA -0.575 56.733 57.345 -0.061 0.000 2.212 108 W CB 0.384 29.892 29.460 0.079 0.000 1.537 108 W HN 0.543 nan 8.180 nan 0.000 0.275 109 c N 0.540 119.020 118.600 -0.200 0.000 2.906 109 c HA 0.172 4.741 4.570 -0.003 0.000 0.274 109 c C 0.781 174.806 174.090 -0.108 0.000 1.257 109 c CA -0.689 55.557 56.329 -0.139 0.000 1.695 109 c CB -1.568 40.837 42.510 -0.174 0.000 1.958 109 c HN 0.198 nan 8.230 nan 0.000 0.619 110 F N 1.374 121.437 119.950 0.188 0.000 2.602 110 F HA 0.388 4.917 4.527 0.002 0.000 0.385 110 F C 1.571 177.428 175.800 0.096 0.000 1.063 110 F CA 1.609 59.694 58.000 0.142 0.000 1.233 110 F CB -0.353 38.762 39.000 0.192 0.000 1.067 110 F HN 0.410 nan 8.300 nan 0.000 0.564 111 G N 1.266 110.210 108.800 0.240 0.000 2.176 111 G HA2 -0.103 3.855 3.960 -0.003 0.000 0.253 111 G HA3 -0.103 3.855 3.960 -0.003 0.000 0.253 111 G C 0.259 175.209 174.900 0.083 0.000 0.979 111 G CA -0.250 44.933 45.100 0.138 0.000 0.641 111 G HN 1.085 nan 8.290 nan 0.000 0.530 112 A N 0.185 123.046 122.820 0.070 0.000 2.407 112 A HA 0.635 4.953 4.320 -0.003 0.000 0.248 112 A C 0.589 178.188 177.584 0.025 0.000 1.082 112 A CA 0.266 52.322 52.037 0.032 0.000 0.785 112 A CB 0.266 19.274 19.000 0.013 0.000 1.020 112 A HN 0.525 nan 8.150 nan 0.000 0.489 113 E N 1.187 121.393 120.200 0.010 0.000 2.459 113 E HA 0.117 4.466 4.350 -0.003 0.000 0.264 113 E C 0.102 176.708 176.600 0.010 0.000 1.055 113 E CA 1.121 57.526 56.400 0.008 0.000 0.957 113 E CB 0.067 29.765 29.700 -0.004 0.000 0.952 113 E HN 0.596 nan 8.360 nan 0.000 0.448 114 D N 1.936 122.344 120.400 0.014 0.000 2.931 114 D HA -0.237 4.402 4.640 -0.003 0.000 0.228 114 D C -0.610 175.702 176.300 0.020 0.000 1.180 114 D CA 1.349 55.358 54.000 0.016 0.000 0.784 114 D CB -0.938 39.869 40.800 0.011 0.000 1.093 114 D HN 0.630 nan 8.370 nan 0.000 0.421 115 D N -2.708 117.709 120.400 0.028 0.000 3.041 115 D HA -0.187 4.451 4.640 -0.003 0.000 0.220 115 D C 0.419 176.731 176.300 0.021 0.000 1.157 115 D CA 1.210 55.230 54.000 0.035 0.000 0.876 115 D CB -1.455 39.368 40.800 0.038 0.000 1.107 115 D HN 0.711 nan 8.370 nan 0.000 0.422 116 A N 0.136 122.963 122.820 0.011 0.000 2.548 116 A HA 0.235 4.553 4.320 -0.003 0.000 0.247 116 A C 1.326 178.899 177.584 -0.018 0.000 1.067 116 A CA 0.562 52.600 52.037 0.001 0.000 0.757 116 A CB 0.273 19.269 19.000 -0.007 0.000 0.996 116 A HN 0.157 nan 8.150 nan 0.000 0.504 117 M N 1.982 121.569 119.600 -0.021 0.000 2.300 117 M HA 0.086 4.565 4.480 -0.003 0.000 0.313 117 M C 0.717 176.996 176.300 -0.035 0.000 0.988 117 M CA 0.373 55.636 55.300 -0.061 0.000 1.012 117 M CB -0.438 32.125 32.600 -0.062 0.000 1.586 117 M HN 0.804 nan 8.290 nan 0.000 0.562 118 T N -1.484 113.075 114.554 0.008 0.000 2.806 118 T HA 0.355 4.704 4.350 -0.003 0.000 0.290 118 T C -0.500 174.251 174.700 0.085 0.000 0.966 118 T CA -0.495 61.635 62.100 0.049 0.000 1.060 118 T CB 1.338 70.241 68.868 0.058 0.000 0.927 118 T HN 0.160 nan 8.240 nan 0.000 0.485 119 Y N 2.831 123.137 120.300 0.010 0.000 2.544 119 Y HA 0.200 4.744 4.550 -0.011 0.000 0.330 119 Y C 1.096 177.059 175.900 0.105 0.000 1.136 119 Y CA 0.043 58.161 58.100 0.030 0.000 1.417 119 Y CB 0.524 38.977 38.460 -0.010 0.000 1.229 119 Y HN 0.999 nan 8.280 nan 0.000 0.532 120 H N 4.042 122.644 119.070 -0.780 0.000 2.426 120 H HA 0.277 4.826 4.556 -0.011 0.000 0.286 120 H C -0.236 174.610 175.328 -0.804 0.000 0.990 120 H CA 0.813 56.534 56.048 -0.546 0.000 1.237 120 H CB 0.477 30.071 29.762 -0.280 0.000 1.466 120 H HN 0.711 nan 8.280 nan 0.000 0.525 121 c N -1.913 116.009 118.600 -1.131 0.000 3.216 121 c HA 0.659 5.228 4.570 -0.003 0.000 0.346 121 c C -0.821 173.106 174.090 -0.272 0.000 1.384 121 c CA -0.759 55.191 56.329 -0.632 0.000 1.208 121 c CB 1.233 43.522 42.510 -0.367 0.000 1.483 121 c HN 0.363 nan 8.230 nan 0.000 0.453 122 T N 1.667 116.260 114.554 0.065 0.000 2.863 122 T HA 0.716 5.065 4.350 -0.003 0.000 0.285 122 T C -0.085 174.697 174.700 0.137 0.000 1.009 122 T CA -0.334 61.872 62.100 0.176 0.000 0.989 122 T CB 1.130 70.159 68.868 0.270 0.000 1.004 122 T HN 0.911 nan 8.240 nan 0.000 0.455 123 I N -0.657 120.003 120.570 0.150 0.000 2.676 123 I HA 0.697 4.865 4.170 -0.003 0.000 0.309 123 I C 0.057 176.287 176.117 0.188 0.000 0.990 123 I CA -0.685 60.692 61.300 0.128 0.000 1.168 123 I CB 1.748 39.783 38.000 0.059 0.000 1.343 123 I HN 0.395 nan 8.210 nan 0.000 0.482 124 S N 3.921 119.710 115.700 0.147 0.000 2.312 124 S HA 0.340 4.809 4.470 -0.003 0.000 0.211 124 S C -2.288 172.261 174.600 -0.086 0.000 1.315 124 S CA -0.979 57.270 58.200 0.081 0.000 1.267 124 S CB -0.305 63.022 63.200 0.212 0.000 1.072 124 S HN 0.587 nan 8.310 nan 0.000 0.490 125 P HA 0.322 nan 4.420 nan 0.000 0.276 125 P C -0.460 176.751 177.300 -0.148 0.000 1.244 125 P CA -0.436 62.600 63.100 -0.106 0.000 0.801 125 P CB 1.012 32.670 31.700 -0.071 0.000 1.006 126 I N 1.705 122.206 120.570 -0.116 0.000 2.396 126 I HA 0.044 4.213 4.170 -0.003 0.000 0.292 126 I C 1.739 177.830 176.117 -0.043 0.000 0.999 126 I CA -0.519 60.732 61.300 -0.082 0.000 1.310 126 I CB 1.760 39.711 38.000 -0.082 0.000 1.404 126 I HN 0.171 nan 8.210 nan 0.000 0.496 127 V N 2.464 122.363 119.914 -0.026 0.000 3.354 127 V HA 0.576 4.694 4.120 -0.003 0.000 0.258 127 V C 0.755 176.864 176.094 0.025 0.000 1.159 127 V CA 0.702 62.989 62.300 -0.021 0.000 1.125 127 V CB -0.650 31.146 31.823 -0.045 0.000 0.774 127 V HN 1.016 nan 8.190 nan 0.000 0.464 128 G N -0.051 108.798 108.800 0.082 0.000 2.357 128 G HA2 0.109 4.068 3.960 -0.003 0.000 0.289 128 G HA3 0.109 4.068 3.960 -0.003 0.000 0.289 128 G C -1.136 173.898 174.900 0.223 0.000 1.302 128 G CA -0.479 44.701 45.100 0.135 0.000 0.936 128 G HN 0.350 nan 8.290 nan 0.000 0.513 129 K N 0.408 120.902 120.400 0.156 0.000 2.322 129 K HA 0.614 4.933 4.320 -0.003 0.000 0.283 129 K C 1.343 177.945 176.600 0.003 0.000 1.042 129 K CA 0.503 56.806 56.287 0.028 0.000 0.958 129 K CB 1.173 33.621 32.500 -0.086 0.000 0.984 129 K HN 0.816 nan 8.250 nan 0.000 0.473 130 A N 3.358 126.168 122.820 -0.018 0.000 1.826 130 A HA -0.066 4.253 4.320 -0.003 0.000 0.214 130 A C 1.074 178.649 177.584 -0.015 0.000 1.212 130 A CA 1.117 53.162 52.037 0.015 0.000 0.605 130 A CB -0.810 18.216 19.000 0.043 0.000 0.861 130 A HN 0.857 nan 8.150 nan 0.000 0.447 131 S N 0.000 115.668 115.700 -0.053 0.000 2.498 131 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 131 S CA 0.000 58.171 58.200 -0.049 0.000 1.107 131 S CB 0.000 63.148 63.200 -0.087 0.000 0.593 131 S HN 0.000 nan 8.310 nan 0.000 0.517