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 2g4q_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 0.000 176.630 176.600 0.050 0.000 0.988 1 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 1 K CB 0.000 32.425 32.500 -0.125 0.000 1.064 2 V N 5.467 125.397 119.914 0.026 0.000 2.348 2 V HA 0.382 4.496 4.120 -0.010 0.000 0.270 2 V C -0.134 176.009 176.094 0.082 0.000 1.037 2 V CA -0.450 61.921 62.300 0.118 0.000 0.872 2 V CB 0.062 31.950 31.823 0.108 0.000 1.002 2 V HN 0.540 nan 8.190 nan 0.000 0.464 3 F N 2.803 122.798 119.950 0.075 0.000 2.418 3 F HA 0.513 5.043 4.527 0.006 0.000 0.341 3 F C 1.375 177.159 175.800 -0.026 0.000 1.120 3 F CA 0.511 58.504 58.000 -0.011 0.000 1.232 3 F CB 0.770 39.710 39.000 -0.100 0.000 1.175 3 F HN 0.561 nan 8.300 nan 0.000 0.569 4 G N 2.379 111.242 108.800 0.105 0.000 2.569 4 G HA2 0.133 4.087 3.960 -0.010 0.000 0.249 4 G HA3 0.133 4.087 3.960 -0.010 0.000 0.249 4 G C 0.859 175.665 174.900 -0.157 0.000 1.216 4 G CA -0.529 44.592 45.100 0.035 0.000 0.845 4 G HN 0.804 nan 8.290 nan 0.000 0.568 5 R N 0.283 120.672 120.500 -0.185 0.000 2.080 5 R HA -0.131 4.203 4.340 -0.010 0.000 0.236 5 R C 2.404 178.580 176.300 -0.208 0.000 1.137 5 R CA 2.137 58.016 56.100 -0.368 0.000 0.943 5 R CB -0.579 29.762 30.300 0.068 0.000 0.846 5 R HN 0.563 nan 8.270 nan 0.000 0.431 6 c N 0.460 119.023 118.600 -0.061 0.000 2.435 6 c HA -0.018 4.546 4.570 -0.010 0.000 0.279 6 c C 2.495 176.572 174.090 -0.022 0.000 1.321 6 c CA 0.581 56.894 56.329 -0.026 0.000 1.752 6 c CB -0.743 41.768 42.510 0.003 0.000 1.959 6 c HN 0.642 nan 8.230 nan 0.000 0.500 7 E N 0.629 120.834 120.200 0.008 0.000 2.058 7 E HA -0.261 4.083 4.350 -0.010 0.000 0.194 7 E C 2.030 178.708 176.600 0.131 0.000 0.997 7 E CA 1.252 57.713 56.400 0.102 0.000 0.801 7 E CB -0.185 29.610 29.700 0.158 0.000 0.746 7 E HN 0.500 nan 8.360 nan 0.000 0.450 8 L N 0.710 121.919 121.223 -0.025 0.000 2.056 8 L HA -0.055 4.279 4.340 -0.010 0.000 0.207 8 L C 2.255 178.974 176.870 -0.251 0.000 1.078 8 L CA 2.034 56.650 54.840 -0.373 0.000 0.749 8 L CB -0.694 40.980 42.059 -0.641 0.000 0.901 8 L HN 0.183 nan 8.230 nan 0.000 0.433 9 A N -0.423 122.300 122.820 -0.163 0.000 1.883 9 A HA -0.175 4.139 4.320 -0.010 0.000 0.217 9 A C 2.453 180.002 177.584 -0.058 0.000 1.186 9 A CA 2.030 54.019 52.037 -0.079 0.000 0.624 9 A CB -1.209 17.776 19.000 -0.025 0.000 0.822 9 A HN 0.556 nan 8.150 nan 0.000 0.444 10 A N -0.363 122.434 122.820 -0.039 0.000 1.898 10 A HA 0.197 4.511 4.320 -0.010 0.000 0.216 10 A C 2.504 180.064 177.584 -0.040 0.000 1.181 10 A CA 2.044 54.066 52.037 -0.026 0.000 0.620 10 A CB -0.978 18.020 19.000 -0.004 0.000 0.819 10 A HN 1.055 nan 8.150 nan 0.000 0.442 11 A N -0.538 122.263 122.820 -0.031 0.000 1.902 11 A HA -0.103 4.211 4.320 -0.010 0.000 0.217 11 A C 2.266 179.846 177.584 -0.008 0.000 1.181 11 A CA 1.797 53.829 52.037 -0.008 0.000 0.623 11 A CB -0.526 18.478 19.000 0.008 0.000 0.818 11 A HN 0.519 nan 8.150 nan 0.000 0.443 12 M N -0.971 118.568 119.600 -0.101 0.000 2.132 12 M HA -0.139 4.334 4.480 -0.010 0.000 0.263 12 M C 2.276 178.502 176.300 -0.124 0.000 1.065 12 M CA 1.991 57.202 55.300 -0.148 0.000 1.122 12 M CB -0.271 32.203 32.600 -0.210 0.000 1.365 12 M HN 0.478 nan 8.290 nan 0.000 0.411 13 K N 0.599 120.948 120.400 -0.086 0.000 2.026 13 K HA -0.208 4.106 4.320 -0.010 0.000 0.208 13 K C 2.111 178.664 176.600 -0.078 0.000 1.048 13 K CA 1.537 57.786 56.287 -0.063 0.000 0.929 13 K CB -0.134 32.346 32.500 -0.034 0.000 0.713 13 K HN 0.141 nan 8.250 nan 0.000 0.439 14 R N -0.342 120.092 120.500 -0.110 0.000 2.105 14 R HA -0.156 4.178 4.340 -0.010 0.000 0.239 14 R C 1.446 177.607 176.300 -0.231 0.000 1.135 14 R CA 1.633 57.626 56.100 -0.179 0.000 0.967 14 R CB -0.180 29.969 30.300 -0.251 0.000 0.861 14 R HN 0.410 nan 8.270 nan 0.000 0.442 15 H N -1.066 117.929 119.070 -0.126 0.000 2.533 15 H HA 0.130 4.679 4.556 -0.012 0.000 0.271 15 H C 0.833 176.048 175.328 -0.189 0.000 1.000 15 H CA 0.890 56.843 56.048 -0.158 0.000 1.149 15 H CB 0.667 30.307 29.762 -0.203 0.000 1.375 15 H HN 0.594 nan 8.280 nan 0.000 0.582 16 G N 1.058 109.819 108.800 -0.065 0.000 2.147 16 G HA2 -0.263 3.691 3.960 -0.010 0.000 0.244 16 G HA3 -0.263 3.691 3.960 -0.010 0.000 0.244 16 G C 1.114 175.950 174.900 -0.107 0.000 1.005 16 G CA 0.378 45.447 45.100 -0.051 0.000 0.713 16 G HN 0.435 nan 8.290 nan 0.000 0.515 17 L N 0.740 121.806 121.223 -0.262 0.000 2.240 17 L HA 0.100 4.434 4.340 -0.010 0.000 0.211 17 L C 1.351 178.100 176.870 -0.201 0.000 1.106 17 L CA 0.759 55.288 54.840 -0.518 0.000 0.793 17 L CB -0.278 41.165 42.059 -1.027 0.000 0.927 17 L HN 0.544 nan 8.230 nan 0.000 0.446 18 D N 1.048 121.424 120.400 -0.039 0.000 2.426 18 D HA -0.144 4.490 4.640 -0.010 0.000 0.261 18 D C 0.093 176.496 176.300 0.171 0.000 1.245 18 D CA 0.279 54.347 54.000 0.114 0.000 0.917 18 D CB 0.214 41.054 40.800 0.068 0.000 1.123 18 D HN 0.183 nan 8.370 nan 0.000 0.508 19 N N 0.440 119.297 118.700 0.261 0.000 2.828 19 N HA -0.268 4.466 4.740 -0.010 0.000 0.248 19 N C -0.410 175.245 175.510 0.241 0.000 1.044 19 N CA 0.416 53.595 53.050 0.215 0.000 0.851 19 N CB -2.057 36.496 38.487 0.109 0.000 1.136 19 N HN 0.673 nan 8.380 nan 0.000 0.572 20 Y N 2.685 123.120 120.300 0.226 0.000 2.526 20 Y HA 0.033 4.577 4.550 -0.009 0.000 0.330 20 Y C 1.316 177.415 175.900 0.330 0.000 1.156 20 Y CA 0.446 58.660 58.100 0.190 0.000 1.419 20 Y CB 0.497 38.990 38.460 0.056 0.000 1.250 20 Y HN 0.021 nan 8.280 nan 0.000 0.540 21 R N 3.961 124.313 120.500 -0.246 0.000 3.610 21 R HA -0.226 4.108 4.340 -0.010 0.000 0.274 21 R C 1.012 177.344 176.300 0.055 0.000 1.123 21 R CA 1.029 57.115 56.100 -0.023 0.000 0.747 21 R CB -2.250 28.164 30.300 0.190 0.000 1.149 21 R HN 1.407 nan 8.270 nan 0.000 0.471 22 G N -1.582 107.212 108.800 -0.011 0.000 2.162 22 G HA2 -0.373 3.581 3.960 -0.010 0.000 0.260 22 G HA3 -0.373 3.581 3.960 -0.010 0.000 0.260 22 G C -0.218 174.544 174.900 -0.230 0.000 0.976 22 G CA 0.519 45.539 45.100 -0.134 0.000 0.655 22 G HN 0.416 nan 8.290 nan 0.000 0.533 23 Y N 2.320 122.681 120.300 0.103 0.000 2.434 23 Y HA 0.517 5.061 4.550 -0.010 0.000 0.341 23 Y C 1.257 177.267 175.900 0.183 0.000 0.965 23 Y CA -0.259 57.858 58.100 0.028 0.000 1.205 23 Y CB 0.979 39.281 38.460 -0.264 0.000 1.121 23 Y HN 0.392 nan 8.280 nan 0.000 0.507 24 S N 2.339 118.157 115.700 0.196 0.000 2.569 24 S HA -0.074 4.390 4.470 -0.010 0.000 0.274 24 S C 1.226 176.010 174.600 0.306 0.000 1.353 24 S CA -0.677 57.652 58.200 0.214 0.000 1.023 24 S CB 0.685 63.969 63.200 0.140 0.000 0.876 24 S HN 0.760 nan 8.310 nan 0.000 0.540 25 L N 3.059 124.452 121.223 0.284 0.000 2.081 25 L HA 0.062 4.396 4.340 -0.010 0.000 0.212 25 L C 2.465 179.498 176.870 0.271 0.000 1.080 25 L CA 2.495 57.517 54.840 0.304 0.000 0.754 25 L CB -1.572 40.590 42.059 0.170 0.000 0.893 25 L HN 1.015 nan 8.230 nan 0.000 0.433 26 G N -0.994 107.944 108.800 0.229 0.000 2.448 26 G HA2 -0.297 3.657 3.960 -0.010 0.000 0.219 26 G HA3 -0.297 3.657 3.960 -0.010 0.000 0.219 26 G C 1.475 176.498 174.900 0.205 0.000 1.127 26 G CA 0.759 46.015 45.100 0.260 0.000 0.766 26 G HN 0.488 nan 8.290 nan 0.000 0.552 27 N N 0.236 119.028 118.700 0.155 0.000 2.104 27 N HA -0.127 4.607 4.740 -0.010 0.000 0.190 27 N C 1.961 177.363 175.510 -0.179 0.000 1.024 27 N CA 1.285 54.372 53.050 0.063 0.000 0.853 27 N CB -0.281 38.184 38.487 -0.038 0.000 1.008 27 N HN 0.605 nan 8.380 nan 0.000 0.424 28 W N 1.040 122.291 121.300 -0.083 0.000 2.418 28 W HA -0.006 4.648 4.660 -0.010 0.000 0.292 28 W C 2.365 178.760 176.519 -0.207 0.000 1.213 28 W CA -0.005 57.198 57.345 -0.236 0.000 1.283 28 W CB -0.661 28.663 29.460 -0.226 0.000 1.119 28 W HN -0.198 nan 8.180 nan 0.000 0.542 29 V N -0.355 119.609 119.914 0.084 0.000 2.307 29 V HA -0.332 3.782 4.120 -0.010 0.000 0.245 29 V C 2.194 178.150 176.094 -0.230 0.000 1.045 29 V CA 1.755 64.064 62.300 0.015 0.000 1.024 29 V CB -1.233 30.653 31.823 0.105 0.000 0.651 29 V HN 0.420 nan 8.190 nan 0.000 0.449 30 c N 0.490 118.798 118.600 -0.487 0.000 2.413 30 c HA -0.144 4.420 4.570 -0.010 0.000 0.276 30 c C 3.094 176.883 174.090 -0.502 0.000 1.248 30 c CA 1.010 56.728 56.329 -1.018 0.000 1.742 30 c CB -1.224 40.920 42.510 -0.610 0.000 2.017 30 c HN 0.584 nan 8.230 nan 0.000 0.481 31 A N 0.299 123.001 122.820 -0.196 0.000 1.902 31 A HA 0.092 4.406 4.320 -0.010 0.000 0.217 31 A C 2.482 179.970 177.584 -0.160 0.000 1.181 31 A CA 2.323 54.292 52.037 -0.113 0.000 0.623 31 A CB -1.193 17.625 19.000 -0.303 0.000 0.818 31 A HN 0.866 nan 8.150 nan 0.000 0.443 32 A N -0.199 122.524 122.820 -0.161 0.000 1.898 32 A HA -0.131 4.183 4.320 -0.010 0.000 0.216 32 A C 2.054 179.510 177.584 -0.213 0.000 1.181 32 A CA 2.332 54.330 52.037 -0.065 0.000 0.620 32 A CB -0.427 18.626 19.000 0.090 0.000 0.819 32 A HN 0.469 nan 8.150 nan 0.000 0.442 33 K N -0.581 119.496 120.400 -0.539 0.000 2.020 33 K HA -0.148 4.166 4.320 -0.010 0.000 0.212 33 K C 1.320 177.441 176.600 -0.799 0.000 1.050 33 K CA 2.055 57.607 56.287 -1.225 0.000 0.929 33 K CB -0.604 30.896 32.500 -1.667 0.000 0.714 33 K HN 0.380 nan 8.250 nan 0.000 0.443 34 F N 1.033 120.780 119.950 -0.337 0.000 2.416 34 F HA 0.118 4.640 4.527 -0.008 0.000 0.296 34 F C 2.145 177.883 175.800 -0.104 0.000 1.099 34 F CA 0.592 58.479 58.000 -0.187 0.000 1.427 34 F CB -0.182 38.731 39.000 -0.145 0.000 1.079 34 F HN 0.062 nan 8.300 nan 0.000 0.536 35 E N -0.100 120.139 120.200 0.064 0.000 2.072 35 E HA -0.109 4.235 4.350 -0.010 0.000 0.190 35 E C 1.975 178.599 176.600 0.040 0.000 0.982 35 E CA 1.803 58.253 56.400 0.084 0.000 0.803 35 E CB -0.338 29.432 29.700 0.116 0.000 0.755 35 E HN 0.427 nan 8.360 nan 0.000 0.453 36 S N -1.088 114.601 115.700 -0.019 0.000 2.728 36 S HA 0.092 4.555 4.470 -0.010 0.000 0.257 36 S C 0.518 175.088 174.600 -0.050 0.000 1.060 36 S CA 0.119 58.318 58.200 -0.003 0.000 1.126 36 S CB 0.285 63.514 63.200 0.048 0.000 1.099 36 S HN 0.045 nan 8.310 nan 0.000 0.617 37 N N 1.209 119.790 118.700 -0.198 0.000 2.725 37 N HA -0.216 4.518 4.740 -0.010 0.000 0.249 37 N C -0.510 174.893 175.510 -0.179 0.000 1.103 37 N CA 0.926 53.778 53.050 -0.330 0.000 0.707 37 N CB -2.258 36.141 38.487 -0.147 0.000 1.043 37 N HN 0.570 nan 8.380 nan 0.000 0.553 38 F N -3.663 116.279 119.950 -0.014 0.000 2.988 38 F HA -0.266 4.253 4.527 -0.012 0.000 0.287 38 F C 0.778 176.654 175.800 0.127 0.000 0.781 38 F CA 0.652 58.674 58.000 0.036 0.000 1.221 38 F CB -2.147 36.900 39.000 0.077 0.000 1.392 38 F HN 0.371 nan 8.300 nan 0.000 0.425 39 N N 0.920 119.757 118.700 0.228 0.000 2.439 39 N HA 0.279 5.013 4.740 -0.010 0.000 0.249 39 N C 1.212 176.824 175.510 0.169 0.000 1.003 39 N CA 0.611 53.771 53.050 0.182 0.000 0.942 39 N CB 1.141 39.693 38.487 0.109 0.000 1.115 39 N HN 0.221 nan 8.380 nan 0.000 0.505 40 T N 0.935 115.611 114.554 0.204 0.000 2.881 40 T HA -0.170 4.174 4.350 -0.010 0.000 0.270 40 T C 0.994 175.774 174.700 0.133 0.000 1.068 40 T CA 1.264 63.468 62.100 0.174 0.000 1.131 40 T CB -0.120 68.869 68.868 0.202 0.000 0.871 40 T HN 0.598 nan 8.240 nan 0.000 0.479 41 Q N 0.986 120.855 119.800 0.114 0.000 2.403 41 Q HA 0.452 4.785 4.340 -0.010 0.000 0.203 41 Q C 0.890 176.942 176.000 0.086 0.000 0.932 41 Q CA -0.071 55.791 55.803 0.099 0.000 0.945 41 Q CB 0.001 28.785 28.738 0.078 0.000 1.045 41 Q HN 0.696 nan 8.270 nan 0.000 0.511 42 A N 2.102 124.970 122.820 0.079 0.000 2.548 42 A HA 0.201 4.515 4.320 -0.010 0.000 0.247 42 A C 0.444 178.039 177.584 0.017 0.000 1.067 42 A CA 0.390 52.455 52.037 0.047 0.000 0.757 42 A CB -0.016 19.012 19.000 0.047 0.000 0.996 42 A HN 0.241 nan 8.150 nan 0.000 0.504 43 T N 0.736 115.268 114.554 -0.038 0.000 2.893 43 T HA 0.694 5.038 4.350 -0.010 0.000 0.293 43 T C -0.937 173.676 174.700 -0.145 0.000 1.027 43 T CA -1.051 60.949 62.100 -0.168 0.000 0.988 43 T CB 1.440 70.198 68.868 -0.184 0.000 1.043 43 T HN 0.557 nan 8.240 nan 0.000 0.461 44 N N 1.506 120.087 118.700 -0.200 0.000 2.478 44 N HA 0.310 5.044 4.740 -0.010 0.000 0.291 44 N C -1.082 174.354 175.510 -0.124 0.000 1.090 44 N CA -0.746 52.235 53.050 -0.114 0.000 0.911 44 N CB 2.695 41.149 38.487 -0.055 0.000 1.546 44 N HN 0.624 nan 8.380 nan 0.000 0.500 45 R N 1.399 121.848 120.500 -0.085 0.000 2.537 45 R HA 0.170 4.504 4.340 -0.010 0.000 0.280 45 R C -0.349 175.933 176.300 -0.031 0.000 1.058 45 R CA 0.287 56.353 56.100 -0.057 0.000 1.057 45 R CB 0.098 30.377 30.300 -0.035 0.000 0.973 45 R HN 0.541 nan 8.270 nan 0.000 0.438 46 N N 0.153 118.842 118.700 -0.017 0.000 2.482 46 N HA 0.142 4.876 4.740 -0.010 0.000 0.279 46 N C 0.607 176.117 175.510 0.000 0.000 1.182 46 N CA -0.128 52.922 53.050 0.000 0.000 0.969 46 N CB 1.258 39.755 38.487 0.016 0.000 1.201 46 N HN 0.747 nan 8.380 nan 0.000 0.523 47 T N -2.388 112.169 114.554 0.005 0.000 2.778 47 T HA -0.242 4.101 4.350 -0.010 0.000 0.269 47 T C 1.063 175.762 174.700 -0.000 0.000 1.050 47 T CA 1.599 63.701 62.100 0.003 0.000 1.137 47 T CB -0.424 68.448 68.868 0.007 0.000 0.860 47 T HN 0.714 nan 8.240 nan 0.000 0.468 48 D N 1.038 121.438 120.400 0.000 0.000 2.349 48 D HA 0.237 4.870 4.640 -0.010 0.000 0.224 48 D C 1.640 177.929 176.300 -0.018 0.000 1.029 48 D CA 0.597 54.592 54.000 -0.008 0.000 0.879 48 D CB -0.710 40.086 40.800 -0.006 0.000 0.906 48 D HN 0.654 nan 8.370 nan 0.000 0.528 49 G N 0.054 108.847 108.800 -0.012 0.000 2.175 49 G HA2 -0.281 3.673 3.960 -0.010 0.000 0.244 49 G HA3 -0.281 3.673 3.960 -0.010 0.000 0.244 49 G C 0.449 175.344 174.900 -0.008 0.000 0.982 49 G CA 0.415 45.507 45.100 -0.013 0.000 0.641 49 G HN 0.830 nan 8.290 nan 0.000 0.527 50 S N -0.443 115.252 115.700 -0.007 0.000 2.624 50 S HA 0.761 5.224 4.470 -0.010 0.000 0.263 50 S C 0.030 174.642 174.600 0.019 0.000 1.287 50 S CA 0.750 58.958 58.200 0.013 0.000 0.990 50 S CB 2.006 65.209 63.200 0.004 0.000 0.950 50 S HN 0.739 nan 8.310 nan 0.000 0.561 51 T N 1.319 115.902 114.554 0.048 0.000 2.912 51 T HA 0.478 4.822 4.350 -0.010 0.000 0.299 51 T C -1.682 172.960 174.700 -0.095 0.000 1.052 51 T CA -0.732 61.315 62.100 -0.088 0.000 0.996 51 T CB 1.464 70.219 68.868 -0.187 0.000 1.070 51 T HN 0.636 nan 8.240 nan 0.000 0.465 52 D N 1.455 121.729 120.400 -0.209 0.000 2.168 52 D HA 0.447 5.081 4.640 -0.010 0.000 0.246 52 D C -0.941 175.172 176.300 -0.313 0.000 1.050 52 D CA -0.030 53.919 54.000 -0.085 0.000 0.857 52 D CB 1.147 41.954 40.800 0.012 0.000 1.169 52 D HN 0.412 nan 8.370 nan 0.000 0.453 53 Y N 0.173 120.532 120.300 0.099 0.000 2.425 53 Y HA 0.523 5.065 4.550 -0.012 0.000 0.344 53 Y C 1.073 177.027 175.900 0.090 0.000 0.969 53 Y CA -0.420 57.731 58.100 0.085 0.000 1.052 53 Y CB 2.233 40.739 38.460 0.077 0.000 1.215 53 Y HN 0.645 nan 8.280 nan 0.000 0.451 54 G N 1.389 110.314 108.800 0.209 0.000 2.725 54 G HA2 -0.248 3.706 3.960 -0.010 0.000 0.220 54 G HA3 -0.248 3.706 3.960 -0.010 0.000 0.220 54 G C 0.629 175.601 174.900 0.121 0.000 1.357 54 G CA -0.214 44.981 45.100 0.159 0.000 0.866 54 G HN 0.990 nan 8.290 nan 0.000 0.548 55 I N -1.890 118.735 120.570 0.092 0.000 2.423 55 I HA 0.077 4.240 4.170 -0.010 0.000 0.254 55 I C 2.050 178.200 176.117 0.054 0.000 1.151 55 I CA 1.676 63.016 61.300 0.066 0.000 1.421 55 I CB -0.349 37.650 38.000 -0.001 0.000 1.079 55 I HN 0.286 nan 8.210 nan 0.000 0.431 56 L N 0.745 122.019 121.223 0.085 0.000 2.857 56 L HA 0.249 4.583 4.340 -0.010 0.000 0.249 56 L C 0.066 177.147 176.870 0.352 0.000 1.172 56 L CA -0.163 54.769 54.840 0.152 0.000 0.980 56 L CB 0.035 42.150 42.059 0.093 0.000 1.299 56 L HN 0.215 nan 8.230 nan 0.000 0.535 57 Q N 1.110 121.053 119.800 0.239 0.000 2.443 57 Q HA -0.183 4.151 4.340 -0.010 0.000 0.337 57 Q C -0.180 175.969 176.000 0.249 0.000 1.401 57 Q CA 0.968 56.903 55.803 0.220 0.000 0.943 57 Q CB -1.609 27.243 28.738 0.190 0.000 1.177 57 Q HN 0.510 nan 8.270 nan 0.000 0.394 58 I N 1.103 121.830 120.570 0.262 0.000 2.496 58 I HA 0.069 4.233 4.170 -0.010 0.000 0.285 58 I C 1.270 177.587 176.117 0.335 0.000 1.080 58 I CA 0.029 61.473 61.300 0.240 0.000 1.404 58 I CB 0.576 38.694 38.000 0.197 0.000 1.403 58 I HN 0.163 nan 8.210 nan 0.000 0.539 59 N N 3.838 122.766 118.700 0.381 0.000 2.514 59 N HA 0.025 4.759 4.740 -0.010 0.000 0.277 59 N C 0.932 176.653 175.510 0.352 0.000 1.126 59 N CA -0.135 53.135 53.050 0.366 0.000 0.978 59 N CB 1.278 39.972 38.487 0.345 0.000 1.106 59 N HN 0.699 nan 8.380 nan 0.000 0.461 60 S N 2.803 118.665 115.700 0.270 0.000 2.561 60 S HA -0.045 4.419 4.470 -0.010 0.000 0.225 60 S C 1.607 176.196 174.600 -0.019 0.000 0.977 60 S CA 0.121 58.416 58.200 0.159 0.000 0.926 60 S CB 0.140 63.470 63.200 0.216 0.000 0.769 60 S HN 0.596 nan 8.310 nan 0.000 0.533 61 R N 0.591 121.028 120.500 -0.106 0.000 2.093 61 R HA 0.204 4.538 4.340 -0.010 0.000 0.224 61 R C 1.170 177.057 176.300 -0.688 0.000 1.101 61 R CA 1.207 57.058 56.100 -0.415 0.000 0.979 61 R CB -0.737 29.254 30.300 -0.515 0.000 0.877 61 R HN 0.622 nan 8.270 nan 0.000 0.441 62 W N -2.424 118.673 121.300 -0.338 0.000 2.777 62 W HA 0.208 4.861 4.660 -0.011 0.000 0.260 62 W C 1.342 177.381 176.519 -0.800 0.000 1.194 62 W CA -0.357 56.534 57.345 -0.758 0.000 1.447 62 W CB -0.111 28.588 29.460 -1.268 0.000 1.009 62 W HN 0.004 nan 8.180 nan 0.000 0.613 63 W N -0.639 120.775 121.300 0.191 0.000 2.792 63 W HA 0.224 4.878 4.660 -0.010 0.000 0.262 63 W C 0.694 177.246 176.519 0.055 0.000 1.212 63 W CA 0.024 57.440 57.345 0.118 0.000 1.433 63 W CB -0.250 29.269 29.460 0.099 0.000 1.004 63 W HN -0.335 nan 8.180 nan 0.000 0.608 64 c N -0.291 118.433 118.600 0.206 0.000 2.994 64 c HA 0.662 5.226 4.570 -0.010 0.000 0.304 64 c C -0.538 173.547 174.090 -0.008 0.000 1.273 64 c CA -1.353 55.022 56.329 0.076 0.000 1.537 64 c CB 0.896 43.429 42.510 0.038 0.000 2.001 64 c HN 0.186 nan 8.230 nan 0.000 0.471 65 N N 1.136 119.806 118.700 -0.049 0.000 2.422 65 N HA 0.408 5.142 4.740 -0.010 0.000 0.266 65 N C 0.264 175.707 175.510 -0.112 0.000 1.007 65 N CA 0.006 53.016 53.050 -0.067 0.000 0.941 65 N CB 0.939 39.395 38.487 -0.052 0.000 1.115 65 N HN 0.861 nan 8.380 nan 0.000 0.492 66 D N 2.343 122.690 120.400 -0.089 0.000 2.433 66 D HA 0.179 4.813 4.640 -0.010 0.000 0.211 66 D C 1.080 177.365 176.300 -0.024 0.000 1.114 66 D CA 0.246 54.194 54.000 -0.085 0.000 0.837 66 D CB -0.381 40.405 40.800 -0.024 0.000 0.984 66 D HN 0.690 nan 8.370 nan 0.000 0.505 67 G N 2.087 110.869 108.800 -0.029 0.000 2.189 67 G HA2 -0.383 3.571 3.960 -0.010 0.000 0.267 67 G HA3 -0.383 3.571 3.960 -0.010 0.000 0.267 67 G C 0.902 175.796 174.900 -0.010 0.000 0.975 67 G CA 0.570 45.658 45.100 -0.020 0.000 0.644 67 G HN 0.660 nan 8.290 nan 0.000 0.537 68 R N -0.968 119.532 120.500 0.000 0.000 2.569 68 R HA 0.354 4.688 4.340 -0.010 0.000 0.422 68 R C -0.425 175.871 176.300 -0.007 0.000 0.980 68 R CA 0.273 56.375 56.100 0.002 0.000 1.164 68 R CB 0.013 30.325 30.300 0.020 0.000 1.520 68 R HN 0.170 nan 8.270 nan 0.000 0.567 69 T N 3.176 117.716 114.554 -0.023 0.000 2.947 69 T HA 0.350 4.694 4.350 -0.010 0.000 0.337 69 T C -2.547 172.102 174.700 -0.085 0.000 1.139 69 T CA -1.486 60.586 62.100 -0.048 0.000 0.992 69 T CB 1.582 70.423 68.868 -0.045 0.000 1.043 69 T HN 0.028 nan 8.240 nan 0.000 0.498 70 P HA 0.228 nan 4.420 nan 0.000 0.265 70 P C 1.141 178.354 177.300 -0.145 0.000 1.187 70 P CA 0.856 63.899 63.100 -0.095 0.000 0.766 70 P CB 0.299 31.954 31.700 -0.075 0.000 0.820 71 G N 1.565 110.276 108.800 -0.149 0.000 2.155 71 G HA2 -0.285 3.669 3.960 -0.010 0.000 0.257 71 G HA3 -0.285 3.669 3.960 -0.010 0.000 0.257 71 G C 0.520 175.243 174.900 -0.296 0.000 0.983 71 G CA 0.227 45.202 45.100 -0.209 0.000 0.676 71 G HN 0.748 nan 8.290 nan 0.000 0.528 72 S N 0.832 116.390 115.700 -0.237 0.000 2.575 72 S HA 0.382 4.845 4.470 -0.010 0.000 0.295 72 S C 1.185 175.646 174.600 -0.232 0.000 1.267 72 S CA -0.056 57.994 58.200 -0.251 0.000 1.074 72 S CB 0.220 63.329 63.200 -0.150 0.000 0.829 72 S HN 0.459 nan 8.310 nan 0.000 0.497 73 R N 3.413 123.736 120.500 -0.296 0.000 2.549 73 R HA 0.341 4.674 4.340 -0.010 0.000 0.267 73 R C -0.016 176.207 176.300 -0.128 0.000 1.045 73 R CA -0.683 55.319 56.100 -0.163 0.000 1.115 73 R CB 0.023 30.270 30.300 -0.088 0.000 1.121 73 R HN 0.682 nan 8.270 nan 0.000 0.543 74 N N 1.393 120.059 118.700 -0.057 0.000 2.703 74 N HA 0.127 4.861 4.740 -0.010 0.000 0.283 74 N C 0.238 175.775 175.510 0.045 0.000 1.851 74 N CA -0.047 53.002 53.050 -0.002 0.000 0.826 74 N CB 0.052 38.532 38.487 -0.011 0.000 1.239 74 N HN 0.550 nan 8.380 nan 0.000 0.495 75 L N -0.632 120.619 121.223 0.047 0.000 2.265 75 L HA -0.068 4.265 4.340 -0.010 0.000 0.215 75 L C 1.343 178.353 176.870 0.233 0.000 1.117 75 L CA 0.860 55.766 54.840 0.110 0.000 0.782 75 L CB -0.151 41.907 42.059 -0.002 0.000 0.914 75 L HN 0.457 nan 8.230 nan 0.000 0.441 76 c N -0.676 118.094 118.600 0.282 0.000 2.626 76 c HA 0.061 4.625 4.570 -0.010 0.000 0.266 76 c C 1.381 175.537 174.090 0.110 0.000 1.317 76 c CA -0.484 55.968 56.329 0.206 0.000 1.716 76 c CB -1.779 40.861 42.510 0.216 0.000 1.819 76 c HN 0.647 nan 8.230 nan 0.000 0.578 77 N N 1.416 120.168 118.700 0.087 0.000 2.688 77 N HA -0.201 4.533 4.740 -0.010 0.000 0.258 77 N C -0.734 174.794 175.510 0.029 0.000 1.016 77 N CA 0.748 53.825 53.050 0.045 0.000 0.747 77 N CB -0.829 37.681 38.487 0.038 0.000 0.895 77 N HN 0.734 nan 8.380 nan 0.000 0.543 78 I N -3.237 117.349 120.570 0.026 0.000 2.913 78 I HA 0.610 4.774 4.170 -0.010 0.000 0.302 78 I C -2.824 173.279 176.117 -0.024 0.000 1.246 78 I CA -2.406 58.896 61.300 0.003 0.000 1.010 78 I CB 2.142 40.145 38.000 0.004 0.000 1.259 78 I HN -0.211 nan 8.210 nan 0.000 0.434 79 P HA 0.169 nan 4.420 nan 0.000 0.271 79 P C 0.420 177.636 177.300 -0.140 0.000 1.216 79 P CA -0.301 62.748 63.100 -0.085 0.000 0.771 79 P CB 0.755 32.414 31.700 -0.069 0.000 0.864 80 c N 1.430 119.870 118.600 -0.266 0.000 2.411 80 c HA -0.153 4.411 4.570 -0.010 0.000 0.279 80 c C 2.824 176.668 174.090 -0.410 0.000 1.288 80 c CA 1.814 57.839 56.329 -0.506 0.000 1.764 80 c CB -1.837 39.921 42.510 -1.252 0.000 1.974 80 c HN 0.709 nan 8.230 nan 0.000 0.498 81 S N 2.061 117.598 115.700 -0.273 0.000 2.400 81 S HA -0.147 4.317 4.470 -0.010 0.000 0.232 81 S C 1.949 176.526 174.600 -0.038 0.000 1.025 81 S CA 1.440 59.581 58.200 -0.100 0.000 0.993 81 S CB -0.562 62.605 63.200 -0.054 0.000 0.808 81 S HN 0.652 nan 8.310 nan 0.000 0.478 82 A N 1.885 124.675 122.820 -0.049 0.000 2.024 82 A HA 0.151 4.464 4.320 -0.010 0.000 0.220 82 A C 2.154 179.738 177.584 -0.000 0.000 1.164 82 A CA 1.258 53.284 52.037 -0.018 0.000 0.643 82 A CB -0.824 18.162 19.000 -0.023 0.000 0.806 82 A HN 0.616 nan 8.150 nan 0.000 0.451 83 L N -0.827 120.398 121.223 0.003 0.000 2.610 83 L HA 0.036 4.370 4.340 -0.010 0.000 0.232 83 L C 1.259 178.181 176.870 0.086 0.000 1.149 83 L CA 0.245 55.113 54.840 0.046 0.000 0.872 83 L CB -0.290 41.818 42.059 0.083 0.000 0.992 83 L HN 0.371 nan 8.230 nan 0.000 0.447 84 L N -1.781 119.492 121.223 0.083 0.000 2.693 84 L HA 0.159 4.493 4.340 -0.010 0.000 0.235 84 L C 1.298 178.219 176.870 0.085 0.000 1.127 84 L CA -0.186 54.717 54.840 0.106 0.000 0.914 84 L CB 0.278 42.410 42.059 0.121 0.000 1.193 84 L HN 0.052 nan 8.230 nan 0.000 0.502 85 S N 0.133 115.872 115.700 0.066 0.000 2.573 85 S HA -0.017 4.447 4.470 -0.010 0.000 0.277 85 S C 1.568 176.225 174.600 0.094 0.000 1.346 85 S CA 0.233 58.470 58.200 0.062 0.000 1.034 85 S CB 1.008 64.234 63.200 0.043 0.000 0.879 85 S HN 0.414 nan 8.310 nan 0.000 0.528 86 S N 1.829 117.579 115.700 0.084 0.000 2.447 86 S HA -0.059 4.405 4.470 -0.010 0.000 0.233 86 S C 0.482 175.189 174.600 0.178 0.000 1.006 86 S CA 0.481 58.746 58.200 0.108 0.000 0.957 86 S CB -0.333 62.876 63.200 0.015 0.000 0.773 86 S HN 0.794 nan 8.310 nan 0.000 0.507 87 D N 2.131 122.604 120.400 0.122 0.000 2.325 87 D HA 0.150 4.784 4.640 -0.010 0.000 0.251 87 D C 1.010 177.353 176.300 0.072 0.000 1.196 87 D CA -0.623 53.451 54.000 0.123 0.000 0.866 87 D CB 0.675 41.520 40.800 0.076 0.000 1.101 87 D HN 0.475 nan 8.370 nan 0.000 0.476 88 I N 1.001 121.600 120.570 0.048 0.000 3.646 88 I HA -0.013 4.151 4.170 -0.010 0.000 0.301 88 I C 1.171 177.104 176.117 -0.306 0.000 1.276 88 I CA -0.178 61.051 61.300 -0.118 0.000 1.254 88 I CB -0.184 37.691 38.000 -0.207 0.000 1.020 88 I HN 0.090 nan 8.210 nan 0.000 0.473 89 T N 1.927 116.294 114.554 -0.312 0.000 2.635 89 T HA -0.231 4.113 4.350 -0.010 0.000 0.267 89 T C 2.127 176.662 174.700 -0.274 0.000 1.040 89 T CA 2.209 64.056 62.100 -0.421 0.000 1.156 89 T CB -0.284 68.504 68.868 -0.133 0.000 0.863 89 T HN 0.657 nan 8.240 nan 0.000 0.430 90 A N 0.985 123.716 122.820 -0.149 0.000 1.898 90 A HA -0.052 4.261 4.320 -0.010 0.000 0.216 90 A C 2.641 180.162 177.584 -0.105 0.000 1.181 90 A CA 1.856 53.835 52.037 -0.097 0.000 0.620 90 A CB -0.851 18.120 19.000 -0.047 0.000 0.819 90 A HN 0.425 nan 8.150 nan 0.000 0.442 91 S N -0.413 115.220 115.700 -0.112 0.000 2.359 91 S HA -0.146 4.318 4.470 -0.010 0.000 0.224 91 S C 1.932 176.427 174.600 -0.175 0.000 1.035 91 S CA 1.538 59.679 58.200 -0.099 0.000 1.018 91 S CB -0.463 62.689 63.200 -0.079 0.000 0.876 91 S HN 0.350 nan 8.310 nan 0.000 0.448 92 V N 2.502 122.239 119.914 -0.294 0.000 2.295 92 V HA -0.230 3.884 4.120 -0.010 0.000 0.246 92 V C 1.907 177.789 176.094 -0.354 0.000 1.049 92 V CA 1.832 63.892 62.300 -0.400 0.000 1.024 92 V CB -1.008 30.499 31.823 -0.526 0.000 0.648 92 V HN 0.503 nan 8.190 nan 0.000 0.447 93 N N -0.819 117.717 118.700 -0.273 0.000 2.069 93 N HA -0.248 4.486 4.740 -0.010 0.000 0.191 93 N C 1.945 177.361 175.510 -0.157 0.000 1.031 93 N CA 1.681 54.611 53.050 -0.200 0.000 0.852 93 N CB -0.339 38.072 38.487 -0.127 0.000 1.018 93 N HN 0.511 nan 8.380 nan 0.000 0.423 94 c N 0.879 119.407 118.600 -0.121 0.000 2.446 94 c HA 0.040 4.604 4.570 -0.010 0.000 0.277 94 c C 2.904 176.893 174.090 -0.168 0.000 1.275 94 c CA 0.956 57.228 56.329 -0.094 0.000 1.727 94 c CB -1.205 41.288 42.510 -0.028 0.000 2.010 94 c HN 0.486 nan 8.230 nan 0.000 0.486 95 A N 0.285 123.032 122.820 -0.122 0.000 1.940 95 A HA -0.203 4.111 4.320 -0.010 0.000 0.219 95 A C 2.176 179.734 177.584 -0.043 0.000 1.176 95 A CA 1.909 53.959 52.037 0.022 0.000 0.631 95 A CB -0.611 18.370 19.000 -0.033 0.000 0.814 95 A HN 0.764 nan 8.150 nan 0.000 0.446 96 K N -0.121 120.117 120.400 -0.270 0.000 2.074 96 K HA -0.182 4.132 4.320 -0.010 0.000 0.209 96 K C 2.070 178.668 176.600 -0.003 0.000 1.048 96 K CA 1.777 57.886 56.287 -0.297 0.000 0.926 96 K CB -0.175 31.988 32.500 -0.562 0.000 0.713 96 K HN 0.468 nan 8.250 nan 0.000 0.444 97 K N 0.617 120.974 120.400 -0.071 0.000 2.025 97 K HA -0.083 4.231 4.320 -0.010 0.000 0.207 97 K C 2.186 178.687 176.600 -0.165 0.000 1.049 97 K CA 1.231 57.496 56.287 -0.037 0.000 0.933 97 K CB -0.195 32.307 32.500 0.003 0.000 0.714 97 K HN 0.099 nan 8.250 nan 0.000 0.438 98 I N 0.711 120.998 120.570 -0.473 0.000 2.127 98 I HA -0.273 3.891 4.170 -0.010 0.000 0.241 98 I C 2.381 178.339 176.117 -0.266 0.000 1.075 98 I CA 1.056 61.904 61.300 -0.754 0.000 1.334 98 I CB -0.334 37.018 38.000 -1.080 0.000 1.040 98 I HN -0.029 nan 8.210 nan 0.000 0.405 99 V N -0.050 119.884 119.914 0.034 0.000 2.913 99 V HA -0.189 3.925 4.120 -0.010 0.000 0.260 99 V C 2.093 178.271 176.094 0.140 0.000 1.098 99 V CA 2.019 64.420 62.300 0.169 0.000 1.121 99 V CB -0.143 31.938 31.823 0.430 0.000 0.714 99 V HN 0.384 nan 8.190 nan 0.000 0.487 100 S N 0.489 116.271 115.700 0.136 0.000 2.593 100 S HA -0.043 4.421 4.470 -0.010 0.000 0.217 100 S C 1.394 176.037 174.600 0.072 0.000 0.966 100 S CA 0.659 58.931 58.200 0.120 0.000 0.914 100 S CB -0.129 63.161 63.200 0.149 0.000 0.776 100 S HN 0.965 nan 8.310 nan 0.000 0.523 101 D N 0.964 121.391 120.400 0.046 0.000 2.350 101 D HA 0.111 4.745 4.640 -0.010 0.000 0.216 101 D C 1.355 177.667 176.300 0.020 0.000 0.968 101 D CA 1.149 55.180 54.000 0.051 0.000 0.894 101 D CB -0.314 40.545 40.800 0.097 0.000 0.909 101 D HN 0.376 nan 8.370 nan 0.000 0.520 102 G N -0.141 108.671 108.800 0.021 0.000 2.617 102 G HA2 -0.240 3.714 3.960 -0.010 0.000 0.197 102 G HA3 -0.240 3.714 3.960 -0.010 0.000 0.197 102 G C 0.952 175.866 174.900 0.023 0.000 1.017 102 G CA 0.010 45.121 45.100 0.018 0.000 0.713 102 G HN 0.239 nan 8.290 nan 0.000 0.481 103 N N 2.071 120.775 118.700 0.007 0.000 2.322 103 N HA 0.331 5.065 4.740 -0.010 0.000 0.194 103 N C 1.702 177.227 175.510 0.026 0.000 1.126 103 N CA 1.512 54.573 53.050 0.018 0.000 0.845 103 N CB 0.502 38.987 38.487 -0.004 0.000 0.976 103 N HN 1.213 nan 8.380 nan 0.000 0.475 104 G N 1.996 110.811 108.800 0.026 0.000 2.614 104 G HA2 -0.364 3.589 3.960 -0.010 0.000 0.303 104 G HA3 -0.364 3.589 3.960 -0.010 0.000 0.303 104 G C 0.824 175.578 174.900 -0.243 0.000 1.270 104 G CA 0.494 45.592 45.100 -0.004 0.000 0.988 104 G HN 0.287 nan 8.290 nan 0.000 0.551 105 M N 1.653 120.819 119.600 -0.723 0.000 2.659 105 M HA 0.051 4.525 4.480 -0.010 0.000 0.243 105 M C 2.005 178.152 176.300 -0.255 0.000 1.111 105 M CA 0.416 55.187 55.300 -0.881 0.000 1.070 105 M CB -0.318 30.873 32.600 -2.350 0.000 1.525 105 M HN 0.464 nan 8.290 nan 0.000 0.517 106 N N 1.145 119.847 118.700 0.004 0.000 2.443 106 N HA -0.098 4.636 4.740 -0.010 0.000 0.184 106 N C 1.648 177.228 175.510 0.117 0.000 1.037 106 N CA 1.139 54.341 53.050 0.253 0.000 0.896 106 N CB -0.029 38.584 38.487 0.209 0.000 0.959 106 N HN 0.365 nan 8.380 nan 0.000 0.442 107 A N 0.598 123.383 122.820 -0.059 0.000 2.024 107 A HA -0.124 4.190 4.320 -0.010 0.000 0.220 107 A C 0.755 178.144 177.584 -0.324 0.000 1.164 107 A CA 0.600 52.470 52.037 -0.279 0.000 0.643 107 A CB -0.301 18.329 19.000 -0.616 0.000 0.806 107 A HN 0.312 nan 8.150 nan 0.000 0.451 108 W N 0.515 121.809 121.300 -0.010 0.000 2.357 108 W HA 0.356 5.010 4.660 -0.010 0.000 0.317 108 W C 0.745 177.342 176.519 0.130 0.000 1.101 108 W CA -0.812 56.564 57.345 0.052 0.000 1.380 108 W CB 0.709 30.182 29.460 0.022 0.000 1.266 108 W HN 0.015 nan 8.180 nan 0.000 0.419 109 V N 3.843 123.894 119.914 0.228 0.000 2.282 109 V HA -0.368 3.746 4.120 -0.010 0.000 0.249 109 V C 2.331 178.517 176.094 0.153 0.000 1.057 109 V CA 2.771 65.163 62.300 0.154 0.000 1.032 109 V CB -1.102 30.775 31.823 0.091 0.000 0.645 109 V HN 0.695 nan 8.190 nan 0.000 0.447 110 A N -1.209 121.725 122.820 0.189 0.000 1.933 110 A HA -0.272 4.042 4.320 -0.010 0.000 0.218 110 A C 1.936 179.595 177.584 0.125 0.000 1.175 110 A CA 1.882 53.994 52.037 0.124 0.000 0.628 110 A CB -0.866 18.235 19.000 0.168 0.000 0.814 110 A HN 0.742 nan 8.150 nan 0.000 0.444 111 W N 0.586 121.929 121.300 0.072 0.000 2.354 111 W HA -0.199 4.454 4.660 -0.011 0.000 0.315 111 W C 2.455 178.981 176.519 0.011 0.000 1.206 111 W CA 2.206 59.557 57.345 0.010 0.000 1.290 111 W CB -0.251 29.177 29.460 -0.053 0.000 1.152 111 W HN 0.289 nan 8.180 nan 0.000 0.489 112 R N 0.143 120.714 120.500 0.119 0.000 2.091 112 R HA -0.204 4.130 4.340 -0.010 0.000 0.238 112 R C 1.729 177.889 176.300 -0.234 0.000 1.136 112 R CA 1.992 58.024 56.100 -0.113 0.000 0.959 112 R CB -0.609 29.764 30.300 0.122 0.000 0.856 112 R HN 0.188 nan 8.270 nan 0.000 0.437 113 N N -0.208 118.405 118.700 -0.145 0.000 2.424 113 N HA -0.011 4.722 4.740 -0.010 0.000 0.178 113 N C 0.913 176.285 175.510 -0.229 0.000 1.060 113 N CA 0.793 53.749 53.050 -0.156 0.000 0.901 113 N CB 0.342 38.767 38.487 -0.103 0.000 0.979 113 N HN 0.302 nan 8.380 nan 0.000 0.451 114 R N -1.739 118.587 120.500 -0.289 0.000 2.513 114 R HA 0.322 4.656 4.340 -0.010 0.000 0.245 114 R C 0.912 177.079 176.300 -0.221 0.000 0.908 114 R CA 0.062 55.945 56.100 -0.360 0.000 1.023 114 R CB 0.531 30.410 30.300 -0.703 0.000 1.338 114 R HN 0.115 nan 8.270 nan 0.000 0.575 115 c N 0.538 118.946 118.600 -0.320 0.000 2.426 115 c HA 0.193 4.757 4.570 -0.010 0.000 0.436 115 c C 1.000 174.789 174.090 -0.501 0.000 1.380 115 c CA -0.427 55.716 56.329 -0.309 0.000 2.446 115 c CB 0.153 42.453 42.510 -0.351 0.000 2.794 115 c HN 0.246 nan 8.230 nan 0.000 0.559 116 K N 1.215 121.001 120.400 -1.022 0.000 2.484 116 K HA 0.319 4.633 4.320 -0.010 0.000 0.280 116 K C 1.148 177.531 176.600 -0.362 0.000 1.013 116 K CA 1.305 57.052 56.287 -0.899 0.000 1.029 116 K CB -0.135 31.660 32.500 -1.175 0.000 0.902 116 K HN 0.654 nan 8.250 nan 0.000 0.481 117 G N 2.353 111.045 108.800 -0.180 0.000 2.199 117 G HA2 -0.301 3.652 3.960 -0.010 0.000 0.254 117 G HA3 -0.301 3.652 3.960 -0.010 0.000 0.254 117 G C 0.182 175.053 174.900 -0.047 0.000 0.982 117 G CA 0.663 45.709 45.100 -0.088 0.000 0.632 117 G HN 0.876 nan 8.290 nan 0.000 0.529 118 T N -2.196 112.337 114.554 -0.036 0.000 2.937 118 T HA 0.559 4.903 4.350 -0.010 0.000 0.283 118 T C -0.232 174.508 174.700 0.067 0.000 1.012 118 T CA 0.221 62.334 62.100 0.022 0.000 0.997 118 T CB 2.074 70.977 68.868 0.057 0.000 1.136 118 T HN 0.051 nan 8.240 nan 0.000 0.551 119 D N 1.284 121.727 120.400 0.072 0.000 2.498 119 D HA 0.117 4.751 4.640 -0.010 0.000 0.229 119 D C 1.562 177.948 176.300 0.143 0.000 1.188 119 D CA -0.391 53.655 54.000 0.077 0.000 1.028 119 D CB -0.212 40.607 40.800 0.032 0.000 1.087 119 D HN 0.514 nan 8.370 nan 0.000 0.510 120 V N 1.460 121.499 119.914 0.209 0.000 2.809 120 V HA -0.113 4.000 4.120 -0.010 0.000 0.256 120 V C 2.032 178.330 176.094 0.340 0.000 1.080 120 V CA 0.736 63.262 62.300 0.377 0.000 1.102 120 V CB -0.342 31.672 31.823 0.318 0.000 0.705 120 V HN 0.405 nan 8.190 nan 0.000 0.475 121 Q N 1.357 121.270 119.800 0.189 0.000 2.234 121 Q HA -0.189 4.145 4.340 -0.010 0.000 0.206 121 Q C 2.219 178.273 176.000 0.090 0.000 0.980 121 Q CA 2.080 57.965 55.803 0.137 0.000 0.869 121 Q CB -0.382 28.407 28.738 0.085 0.000 0.912 121 Q HN 0.743 nan 8.270 nan 0.000 0.436 122 A N -0.180 122.650 122.820 0.017 0.000 1.948 122 A HA -0.203 4.111 4.320 -0.010 0.000 0.220 122 A C 1.655 179.120 177.584 -0.199 0.000 1.177 122 A CA 1.468 53.421 52.037 -0.139 0.000 0.636 122 A CB -1.287 17.552 19.000 -0.268 0.000 0.815 122 A HN 0.585 nan 8.150 nan 0.000 0.449 123 W N 0.095 121.434 121.300 0.065 0.000 2.525 123 W HA 0.034 4.687 4.660 -0.012 0.000 0.259 123 W C 1.717 178.269 176.519 0.055 0.000 1.253 123 W CA 0.971 58.360 57.345 0.073 0.000 1.262 123 W CB -0.184 29.332 29.460 0.094 0.000 1.122 123 W HN 0.523 nan 8.180 nan 0.000 0.607 124 I N -2.015 118.680 120.570 0.208 0.000 4.025 124 I HA 0.377 4.541 4.170 -0.010 0.000 0.336 124 I C 0.811 176.968 176.117 0.067 0.000 1.390 124 I CA -0.667 60.711 61.300 0.130 0.000 1.099 124 I CB -0.264 37.809 38.000 0.122 0.000 1.049 124 I HN -0.379 nan 8.210 nan 0.000 0.394 125 R N 2.133 122.655 120.500 0.037 0.000 2.522 125 R HA 0.364 4.698 4.340 -0.010 0.000 0.284 125 R C 1.318 177.622 176.300 0.007 0.000 1.032 125 R CA 1.732 57.837 56.100 0.008 0.000 1.049 125 R CB 0.393 30.677 30.300 -0.027 0.000 0.956 125 R HN 0.565 nan 8.270 nan 0.000 0.422 126 G N 2.162 110.966 108.800 0.007 0.000 2.253 126 G HA2 -0.313 3.640 3.960 -0.010 0.000 0.251 126 G HA3 -0.313 3.640 3.960 -0.010 0.000 0.251 126 G C 0.069 174.976 174.900 0.012 0.000 0.998 126 G CA 0.085 45.189 45.100 0.006 0.000 0.621 126 G HN 0.701 nan 8.290 nan 0.000 0.524 127 c N 1.381 119.992 118.600 0.018 0.000 2.637 127 c HA 0.555 5.118 4.570 -0.010 0.000 0.418 127 c C 1.257 175.356 174.090 0.014 0.000 1.319 127 c CA -0.430 55.910 56.329 0.018 0.000 1.949 127 c CB 0.423 42.948 42.510 0.024 0.000 2.639 127 c HN 0.495 nan 8.230 nan 0.000 0.594 128 R N 3.013 123.519 120.500 0.010 0.000 2.419 128 R HA 0.538 4.871 4.340 -0.010 0.000 0.305 128 R C -0.683 175.620 176.300 0.005 0.000 1.242 128 R CA 0.008 56.112 56.100 0.007 0.000 1.105 128 R CB -0.093 30.209 30.300 0.004 0.000 1.116 128 R HN 0.710 nan 8.270 nan 0.000 0.523 129 L N 0.000 121.228 121.223 0.008 0.000 2.949 129 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 129 L CA 0.000 54.844 54.840 0.006 0.000 0.813 129 L CB 0.000 42.068 42.059 0.014 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502