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 1ps5_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 0.000 176.638 176.600 0.064 0.000 0.988 1 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 1 K CB 0.000 32.425 32.500 -0.125 0.000 1.064 2 V N 5.358 125.282 119.914 0.016 0.000 2.304 2 V HA 0.373 4.544 4.120 0.086 0.000 0.269 2 V C -0.247 175.895 176.094 0.081 0.000 1.036 2 V CA -0.536 61.834 62.300 0.117 0.000 0.840 2 V CB -0.081 31.796 31.823 0.091 0.000 1.036 2 V HN 0.528 nan 8.190 nan 0.000 0.466 3 F N 2.666 122.640 119.950 0.040 0.000 2.450 3 F HA 0.509 5.091 4.527 0.092 0.000 0.339 3 F C 1.362 177.084 175.800 -0.130 0.000 1.146 3 F CA 0.552 58.512 58.000 -0.067 0.000 1.267 3 F CB 0.635 39.539 39.000 -0.160 0.000 1.178 3 F HN 0.518 nan 8.300 nan 0.000 0.585 4 G N 1.729 110.534 108.800 0.008 0.000 2.537 4 G HA2 0.234 4.246 3.960 0.086 0.000 0.273 4 G HA3 0.234 4.246 3.960 0.086 0.000 0.273 4 G C 0.782 175.509 174.900 -0.289 0.000 1.189 4 G CA -0.612 44.455 45.100 -0.055 0.000 0.881 4 G HN 0.755 nan 8.290 nan 0.000 0.535 5 R N -0.204 120.128 120.500 -0.280 0.000 2.082 5 R HA -0.132 4.260 4.340 0.086 0.000 0.234 5 R C 2.350 178.533 176.300 -0.196 0.000 1.136 5 R CA 2.218 58.090 56.100 -0.381 0.000 0.935 5 R CB -0.679 29.679 30.300 0.096 0.000 0.842 5 R HN 0.527 nan 8.270 nan 0.000 0.430 6 c N 0.599 119.165 118.600 -0.057 0.000 2.450 6 c HA -0.006 4.616 4.570 0.086 0.000 0.279 6 c C 2.523 176.605 174.090 -0.014 0.000 1.335 6 c CA 0.626 56.947 56.329 -0.014 0.000 1.749 6 c CB -0.722 41.794 42.510 0.011 0.000 1.963 6 c HN 0.660 nan 8.230 nan 0.000 0.501 7 E N 0.697 120.892 120.200 -0.007 0.000 2.077 7 E HA -0.249 4.152 4.350 0.086 0.000 0.193 7 E C 2.021 178.702 176.600 0.135 0.000 0.989 7 E CA 1.177 57.617 56.400 0.067 0.000 0.800 7 E CB -0.179 29.564 29.700 0.071 0.000 0.746 7 E HN 0.521 nan 8.360 nan 0.000 0.452 8 L N 0.613 121.859 121.223 0.038 0.000 2.156 8 L HA 0.021 4.412 4.340 0.086 0.000 0.208 8 L C 2.206 178.976 176.870 -0.167 0.000 1.095 8 L CA 1.829 56.550 54.840 -0.199 0.000 0.770 8 L CB -0.508 41.246 42.059 -0.508 0.000 0.914 8 L HN 0.182 nan 8.230 nan 0.000 0.439 9 A N -0.298 122.464 122.820 -0.096 0.000 1.877 9 A HA -0.131 4.241 4.320 0.086 0.000 0.216 9 A C 2.458 180.039 177.584 -0.005 0.000 1.186 9 A CA 1.845 53.867 52.037 -0.026 0.000 0.620 9 A CB -1.162 17.852 19.000 0.023 0.000 0.822 9 A HN 0.540 nan 8.150 nan 0.000 0.443 10 A N -0.294 122.532 122.820 0.010 0.000 1.898 10 A HA 0.193 4.565 4.320 0.086 0.000 0.216 10 A C 2.498 180.101 177.584 0.032 0.000 1.181 10 A CA 2.040 54.092 52.037 0.024 0.000 0.620 10 A CB -0.974 18.045 19.000 0.033 0.000 0.819 10 A HN 1.048 nan 8.150 nan 0.000 0.442 11 A N -0.535 122.313 122.820 0.047 0.000 1.898 11 A HA -0.089 4.283 4.320 0.086 0.000 0.216 11 A C 2.259 179.892 177.584 0.082 0.000 1.181 11 A CA 1.744 53.840 52.037 0.099 0.000 0.620 11 A CB -0.525 18.549 19.000 0.124 0.000 0.819 11 A HN 0.529 nan 8.150 nan 0.000 0.442 12 M N -0.887 118.676 119.600 -0.061 0.000 2.132 12 M HA -0.140 4.391 4.480 0.086 0.000 0.263 12 M C 2.293 178.553 176.300 -0.066 0.000 1.065 12 M CA 2.002 57.228 55.300 -0.122 0.000 1.122 12 M CB -0.322 32.171 32.600 -0.178 0.000 1.365 12 M HN 0.462 nan 8.290 nan 0.000 0.411 13 K N 0.517 120.902 120.400 -0.026 0.000 2.057 13 K HA -0.182 4.189 4.320 0.086 0.000 0.207 13 K C 2.106 178.693 176.600 -0.021 0.000 1.049 13 K CA 1.392 57.672 56.287 -0.011 0.000 0.931 13 K CB -0.064 32.444 32.500 0.014 0.000 0.714 13 K HN 0.141 nan 8.250 nan 0.000 0.440 14 R N -0.463 120.027 120.500 -0.017 0.000 2.152 14 R HA -0.107 4.285 4.340 0.086 0.000 0.232 14 R C 1.206 177.401 176.300 -0.175 0.000 1.117 14 R CA 1.264 57.319 56.100 -0.076 0.000 0.981 14 R CB -0.021 30.244 30.300 -0.058 0.000 0.870 14 R HN 0.383 nan 8.270 nan 0.000 0.451 15 H N -1.318 117.684 119.070 -0.113 0.000 2.519 15 H HA 0.130 4.736 4.556 0.083 0.000 0.289 15 H C 0.621 175.839 175.328 -0.183 0.000 1.040 15 H CA 0.662 56.621 56.048 -0.149 0.000 1.165 15 H CB 0.799 30.446 29.762 -0.192 0.000 1.462 15 H HN 0.506 nan 8.280 nan 0.000 0.555 16 G N 1.393 110.153 108.800 -0.067 0.000 2.176 16 G HA2 -0.268 3.744 3.960 0.086 0.000 0.252 16 G HA3 -0.268 3.744 3.960 0.086 0.000 0.252 16 G C 0.944 175.782 174.900 -0.104 0.000 1.024 16 G CA 0.322 45.389 45.100 -0.055 0.000 0.755 16 G HN 0.446 nan 8.290 nan 0.000 0.507 17 L N -0.441 120.654 121.223 -0.214 0.000 2.529 17 L HA 0.191 4.583 4.340 0.086 0.000 0.223 17 L C 1.155 177.986 176.870 -0.066 0.000 1.113 17 L CA 0.051 54.640 54.840 -0.418 0.000 0.861 17 L CB 0.164 41.687 42.059 -0.892 0.000 1.012 17 L HN 0.202 nan 8.230 nan 0.000 0.461 18 D N 1.065 121.493 120.400 0.047 0.000 2.342 18 D HA -0.020 4.671 4.640 0.086 0.000 0.260 18 D C 0.542 176.958 176.300 0.193 0.000 1.278 18 D CA 0.460 54.555 54.000 0.158 0.000 0.910 18 D CB 0.129 40.991 40.800 0.103 0.000 1.079 18 D HN 0.035 nan 8.370 nan 0.000 0.496 19 N N 2.639 121.509 118.700 0.282 0.000 2.901 19 N HA -0.273 4.519 4.740 0.086 0.000 0.248 19 N C -1.083 174.573 175.510 0.244 0.000 1.044 19 N CA 0.239 53.426 53.050 0.230 0.000 0.847 19 N CB -2.049 36.513 38.487 0.126 0.000 1.127 19 N HN 0.478 nan 8.380 nan 0.000 0.562 20 Y N 2.145 122.580 120.300 0.225 0.000 2.544 20 Y HA 0.208 4.804 4.550 0.076 0.000 0.330 20 Y C 1.169 177.245 175.900 0.294 0.000 1.136 20 Y CA 0.511 58.718 58.100 0.179 0.000 1.417 20 Y CB 0.427 38.928 38.460 0.068 0.000 1.229 20 Y HN 0.144 nan 8.280 nan 0.000 0.532 21 R N 3.739 124.092 120.500 -0.244 0.000 3.863 21 R HA -0.208 4.184 4.340 0.086 0.000 0.313 21 R C 0.959 177.251 176.300 -0.012 0.000 1.202 21 R CA 1.021 57.075 56.100 -0.077 0.000 0.852 21 R CB -2.220 28.169 30.300 0.150 0.000 1.292 21 R HN 1.482 nan 8.270 nan 0.000 0.519 22 G N -1.401 107.387 108.800 -0.021 0.000 2.143 22 G HA2 -0.365 3.647 3.960 0.086 0.000 0.249 22 G HA3 -0.365 3.647 3.960 0.086 0.000 0.249 22 G C -0.312 174.486 174.900 -0.169 0.000 0.981 22 G CA 0.419 45.451 45.100 -0.113 0.000 0.665 22 G HN 0.348 nan 8.290 nan 0.000 0.528 23 Y N 2.320 122.698 120.300 0.129 0.000 2.434 23 Y HA 0.523 5.127 4.550 0.090 0.000 0.341 23 Y C 1.222 177.235 175.900 0.189 0.000 0.965 23 Y CA -0.360 57.797 58.100 0.095 0.000 1.205 23 Y CB 1.096 39.535 38.460 -0.036 0.000 1.121 23 Y HN 0.393 nan 8.280 nan 0.000 0.507 24 S N 2.362 118.210 115.700 0.246 0.000 2.566 24 S HA -0.063 4.459 4.470 0.086 0.000 0.280 24 S C 1.255 176.033 174.600 0.296 0.000 1.343 24 S CA -0.717 57.622 58.200 0.232 0.000 1.036 24 S CB 0.718 64.018 63.200 0.165 0.000 0.866 24 S HN 0.781 nan 8.310 nan 0.000 0.526 25 L N 3.237 124.638 121.223 0.297 0.000 2.137 25 L HA -0.005 4.387 4.340 0.086 0.000 0.213 25 L C 2.375 179.412 176.870 0.279 0.000 1.085 25 L CA 2.439 57.477 54.840 0.330 0.000 0.760 25 L CB -1.479 40.702 42.059 0.203 0.000 0.893 25 L HN 1.012 nan 8.230 nan 0.000 0.434 26 G N -0.815 108.125 108.800 0.233 0.000 2.469 26 G HA2 -0.337 3.674 3.960 0.086 0.000 0.220 26 G HA3 -0.337 3.674 3.960 0.086 0.000 0.220 26 G C 1.482 176.495 174.900 0.189 0.000 1.136 26 G CA 0.918 46.172 45.100 0.256 0.000 0.759 26 G HN 0.519 nan 8.290 nan 0.000 0.562 27 N N 0.383 119.151 118.700 0.114 0.000 2.069 27 N HA -0.137 4.654 4.740 0.086 0.000 0.191 27 N C 2.027 177.394 175.510 -0.238 0.000 1.031 27 N CA 1.475 54.527 53.050 0.004 0.000 0.852 27 N CB -0.356 38.019 38.487 -0.187 0.000 1.018 27 N HN 0.614 nan 8.380 nan 0.000 0.423 28 W N 1.275 122.523 121.300 -0.088 0.000 2.388 28 W HA -0.048 4.675 4.660 0.104 0.000 0.294 28 W C 2.380 178.779 176.519 -0.199 0.000 1.212 28 W CA 0.084 57.288 57.345 -0.236 0.000 1.271 28 W CB -0.740 28.579 29.460 -0.235 0.000 1.126 28 W HN -0.181 nan 8.180 nan 0.000 0.535 29 V N -0.375 119.587 119.914 0.080 0.000 2.358 29 V HA -0.325 3.847 4.120 0.086 0.000 0.246 29 V C 2.166 178.135 176.094 -0.209 0.000 1.047 29 V CA 1.735 64.050 62.300 0.025 0.000 1.035 29 V CB -1.277 30.619 31.823 0.121 0.000 0.658 29 V HN 0.432 nan 8.190 nan 0.000 0.452 30 c N 0.514 118.832 118.600 -0.470 0.000 2.425 30 c HA -0.067 4.554 4.570 0.086 0.000 0.277 30 c C 3.072 176.940 174.090 -0.371 0.000 1.280 30 c CA 0.816 56.598 56.329 -0.911 0.000 1.744 30 c CB -1.197 40.935 42.510 -0.630 0.000 1.989 30 c HN 0.575 nan 8.230 nan 0.000 0.491 31 A N 0.383 123.111 122.820 -0.153 0.000 1.902 31 A HA 0.127 4.499 4.320 0.086 0.000 0.217 31 A C 2.492 179.981 177.584 -0.159 0.000 1.181 31 A CA 2.159 54.142 52.037 -0.089 0.000 0.623 31 A CB -1.172 17.653 19.000 -0.291 0.000 0.818 31 A HN 0.826 nan 8.150 nan 0.000 0.443 32 A N 0.063 122.781 122.820 -0.171 0.000 1.902 32 A HA -0.159 4.212 4.320 0.086 0.000 0.217 32 A C 2.064 179.471 177.584 -0.295 0.000 1.181 32 A CA 2.429 54.402 52.037 -0.108 0.000 0.623 32 A CB -0.444 18.594 19.000 0.064 0.000 0.818 32 A HN 0.485 nan 8.150 nan 0.000 0.443 33 K N -0.419 119.602 120.400 -0.632 0.000 2.009 33 K HA -0.135 4.237 4.320 0.086 0.000 0.210 33 K C 1.288 177.318 176.600 -0.950 0.000 1.049 33 K CA 2.083 57.546 56.287 -1.373 0.000 0.929 33 K CB -0.711 30.760 32.500 -1.715 0.000 0.714 33 K HN 0.374 nan 8.250 nan 0.000 0.440 34 F N 0.995 120.715 119.950 -0.384 0.000 2.615 34 F HA 0.139 4.712 4.527 0.077 0.000 0.297 34 F C 2.093 177.816 175.800 -0.128 0.000 1.124 34 F CA 0.516 58.386 58.000 -0.216 0.000 1.451 34 F CB 0.026 38.928 39.000 -0.164 0.000 1.103 34 F HN 0.088 nan 8.300 nan 0.000 0.569 35 E N -0.285 119.924 120.200 0.016 0.000 2.086 35 E HA -0.047 4.354 4.350 0.086 0.000 0.190 35 E C 1.846 178.451 176.600 0.008 0.000 0.975 35 E CA 1.570 58.002 56.400 0.052 0.000 0.813 35 E CB -0.196 29.547 29.700 0.072 0.000 0.768 35 E HN 0.385 nan 8.360 nan 0.000 0.457 36 S N -0.728 114.938 115.700 -0.057 0.000 2.817 36 S HA 0.101 4.623 4.470 0.086 0.000 0.262 36 S C 0.328 174.872 174.600 -0.094 0.000 1.051 36 S CA 0.172 58.347 58.200 -0.041 0.000 1.185 36 S CB 0.125 63.330 63.200 0.008 0.000 1.152 36 S HN 0.095 nan 8.310 nan 0.000 0.653 37 N N 1.207 119.753 118.700 -0.257 0.000 2.735 37 N HA -0.222 4.570 4.740 0.086 0.000 0.248 37 N C -0.373 175.004 175.510 -0.222 0.000 1.083 37 N CA 0.901 53.718 53.050 -0.389 0.000 0.703 37 N CB -2.406 35.967 38.487 -0.190 0.000 1.005 37 N HN 0.581 nan 8.380 nan 0.000 0.550 38 F N -3.925 115.991 119.950 -0.056 0.000 2.953 38 F HA -0.271 4.303 4.527 0.079 0.000 0.292 38 F C 0.770 176.629 175.800 0.098 0.000 0.747 38 F CA 0.812 58.817 58.000 0.008 0.000 1.222 38 F CB -2.112 36.920 39.000 0.055 0.000 1.457 38 F HN 0.470 nan 8.300 nan 0.000 0.383 39 N N 0.773 119.594 118.700 0.202 0.000 2.457 39 N HA 0.295 5.086 4.740 0.086 0.000 0.250 39 N C 1.150 176.746 175.510 0.142 0.000 0.982 39 N CA 0.570 53.719 53.050 0.166 0.000 0.941 39 N CB 1.193 39.737 38.487 0.096 0.000 1.120 39 N HN 0.201 nan 8.380 nan 0.000 0.505 40 T N 0.688 115.349 114.554 0.179 0.000 3.007 40 T HA -0.109 4.293 4.350 0.086 0.000 0.270 40 T C 0.846 175.615 174.700 0.114 0.000 1.107 40 T CA 1.195 63.381 62.100 0.143 0.000 1.118 40 T CB -0.067 68.908 68.868 0.180 0.000 0.889 40 T HN 0.581 nan 8.240 nan 0.000 0.506 41 Q N 0.654 120.515 119.800 0.101 0.000 2.280 41 Q HA 0.491 4.883 4.340 0.086 0.000 0.201 41 Q C 0.726 176.768 176.000 0.070 0.000 0.890 41 Q CA -0.273 55.583 55.803 0.088 0.000 0.947 41 Q CB 0.370 29.150 28.738 0.071 0.000 1.081 41 Q HN 0.684 nan 8.270 nan 0.000 0.502 42 A N 1.823 124.680 122.820 0.061 0.000 2.462 42 A HA 0.332 4.703 4.320 0.086 0.000 0.243 42 A C 0.411 177.991 177.584 -0.006 0.000 1.076 42 A CA 0.311 52.364 52.037 0.028 0.000 0.773 42 A CB 0.200 19.215 19.000 0.026 0.000 1.010 42 A HN 0.232 nan 8.150 nan 0.000 0.493 43 T N 0.103 114.622 114.554 -0.058 0.000 2.916 43 T HA 0.678 5.079 4.350 0.086 0.000 0.305 43 T C -1.148 173.468 174.700 -0.141 0.000 1.119 43 T CA -1.076 60.917 62.100 -0.178 0.000 1.008 43 T CB 1.550 70.282 68.868 -0.226 0.000 1.129 43 T HN 0.556 nan 8.240 nan 0.000 0.480 44 N N 1.172 119.764 118.700 -0.180 0.000 2.519 44 N HA 0.346 5.137 4.740 0.086 0.000 0.291 44 N C -1.155 174.291 175.510 -0.106 0.000 1.107 44 N CA -0.697 52.292 53.050 -0.101 0.000 0.904 44 N CB 2.776 41.234 38.487 -0.049 0.000 1.500 44 N HN 0.674 nan 8.380 nan 0.000 0.510 45 R N 1.693 122.148 120.500 -0.075 0.000 2.490 45 R HA 0.328 4.719 4.340 0.086 0.000 0.280 45 R C -0.453 175.837 176.300 -0.018 0.000 1.077 45 R CA 0.036 56.107 56.100 -0.048 0.000 1.065 45 R CB 0.300 30.582 30.300 -0.031 0.000 1.003 45 R HN 0.460 nan 8.270 nan 0.000 0.470 46 N N 1.363 120.062 118.700 -0.001 0.000 2.362 46 N HA 0.193 4.985 4.740 0.086 0.000 0.299 46 N C -0.043 175.476 175.510 0.014 0.000 1.170 46 N CA -0.611 52.446 53.050 0.013 0.000 0.825 46 N CB 1.837 40.340 38.487 0.028 0.000 1.299 46 N HN 0.561 nan 8.380 nan 0.000 0.502 47 T N -0.047 114.516 114.554 0.015 0.000 2.881 47 T HA -0.156 4.246 4.350 0.086 0.000 0.270 47 T C 0.845 175.553 174.700 0.014 0.000 1.068 47 T CA 1.371 63.478 62.100 0.013 0.000 1.131 47 T CB -0.305 68.570 68.868 0.012 0.000 0.871 47 T HN 0.628 nan 8.240 nan 0.000 0.479 48 D N 0.313 120.725 120.400 0.020 0.000 2.352 48 D HA 0.186 4.878 4.640 0.086 0.000 0.232 48 D C 1.484 177.793 176.300 0.015 0.000 1.055 48 D CA 0.704 54.715 54.000 0.018 0.000 0.891 48 D CB -0.775 40.041 40.800 0.027 0.000 0.897 48 D HN 0.426 nan 8.370 nan 0.000 0.529 49 G N -0.134 108.677 108.800 0.017 0.000 2.199 49 G HA2 -0.311 3.701 3.960 0.086 0.000 0.254 49 G HA3 -0.311 3.701 3.960 0.086 0.000 0.254 49 G C 0.533 175.452 174.900 0.032 0.000 0.982 49 G CA 0.531 45.642 45.100 0.018 0.000 0.632 49 G HN 0.849 nan 8.290 nan 0.000 0.529 50 S N -0.611 115.114 115.700 0.042 0.000 2.661 50 S HA 0.779 5.301 4.470 0.086 0.000 0.265 50 S C -0.012 174.629 174.600 0.069 0.000 1.225 50 S CA 0.746 58.991 58.200 0.074 0.000 0.986 50 S CB 2.059 65.312 63.200 0.089 0.000 1.008 50 S HN 0.821 nan 8.310 nan 0.000 0.565 51 T N 1.009 115.628 114.554 0.107 0.000 2.956 51 T HA 0.429 4.831 4.350 0.086 0.000 0.312 51 T C -1.883 172.795 174.700 -0.036 0.000 1.151 51 T CA -0.746 61.329 62.100 -0.042 0.000 1.024 51 T CB 1.510 70.261 68.868 -0.195 0.000 1.140 51 T HN 0.639 nan 8.240 nan 0.000 0.473 52 D N 1.671 121.980 120.400 -0.152 0.000 2.198 52 D HA 0.426 5.118 4.640 0.086 0.000 0.245 52 D C -0.900 175.290 176.300 -0.183 0.000 1.079 52 D CA 0.026 54.016 54.000 -0.015 0.000 0.854 52 D CB 1.135 41.951 40.800 0.027 0.000 1.148 52 D HN 0.400 nan 8.370 nan 0.000 0.456 53 Y N 0.187 120.545 120.300 0.096 0.000 2.446 53 Y HA 0.506 5.107 4.550 0.085 0.000 0.345 53 Y C 1.108 177.053 175.900 0.075 0.000 0.984 53 Y CA -0.422 57.726 58.100 0.079 0.000 1.058 53 Y CB 2.186 40.692 38.460 0.076 0.000 1.220 53 Y HN 0.650 nan 8.280 nan 0.000 0.455 54 G N 1.600 110.527 108.800 0.213 0.000 2.725 54 G HA2 -0.288 3.724 3.960 0.086 0.000 0.220 54 G HA3 -0.288 3.724 3.960 0.086 0.000 0.220 54 G C 0.432 175.387 174.900 0.090 0.000 1.357 54 G CA -0.119 45.063 45.100 0.138 0.000 0.866 54 G HN 0.817 nan 8.290 nan 0.000 0.548 55 I N -0.189 120.412 120.570 0.052 0.000 2.248 55 I HA -0.049 4.173 4.170 0.086 0.000 0.248 55 I C 2.111 178.229 176.117 0.001 0.000 1.107 55 I CA 2.116 63.426 61.300 0.016 0.000 1.373 55 I CB -0.200 37.764 38.000 -0.060 0.000 1.055 55 I HN 0.433 nan 8.210 nan 0.000 0.418 56 L N 0.479 121.716 121.223 0.023 0.000 2.769 56 L HA 0.222 4.614 4.340 0.086 0.000 0.240 56 L C 0.084 177.113 176.870 0.266 0.000 1.163 56 L CA -0.155 54.715 54.840 0.050 0.000 0.962 56 L CB -0.125 41.910 42.059 -0.040 0.000 1.258 56 L HN 0.170 nan 8.230 nan 0.000 0.513 57 Q N 1.341 121.256 119.800 0.193 0.000 2.448 57 Q HA -0.181 4.211 4.340 0.086 0.000 0.356 57 Q C -0.253 175.892 176.000 0.241 0.000 1.430 57 Q CA 1.004 56.926 55.803 0.197 0.000 1.011 57 Q CB -1.506 27.329 28.738 0.162 0.000 1.203 57 Q HN 0.499 nan 8.270 nan 0.000 0.351 58 I N 1.186 121.906 120.570 0.250 0.000 2.441 58 I HA 0.093 4.315 4.170 0.086 0.000 0.287 58 I C 1.248 177.552 176.117 0.311 0.000 1.049 58 I CA -0.135 61.291 61.300 0.210 0.000 1.381 58 I CB 0.696 38.788 38.000 0.154 0.000 1.409 58 I HN 0.199 nan 8.210 nan 0.000 0.523 59 N N 3.907 122.812 118.700 0.341 0.000 2.488 59 N HA 0.009 4.801 4.740 0.086 0.000 0.274 59 N C 1.015 176.778 175.510 0.422 0.000 1.111 59 N CA -0.073 53.199 53.050 0.370 0.000 0.974 59 N CB 1.340 40.013 38.487 0.310 0.000 1.089 59 N HN 0.717 nan 8.380 nan 0.000 0.465 60 S N 3.657 119.566 115.700 0.348 0.000 2.474 60 S HA -0.104 4.418 4.470 0.086 0.000 0.235 60 S C 1.738 176.402 174.600 0.107 0.000 0.997 60 S CA 0.344 58.685 58.200 0.236 0.000 0.949 60 S CB -0.076 63.279 63.200 0.259 0.000 0.766 60 S HN 0.693 nan 8.310 nan 0.000 0.517 61 R N -0.544 120.020 120.500 0.107 0.000 2.159 61 R HA -0.089 4.303 4.340 0.086 0.000 0.237 61 R C 1.022 177.149 176.300 -0.289 0.000 1.131 61 R CA 1.722 57.789 56.100 -0.055 0.000 0.982 61 R CB -0.114 30.210 30.300 0.041 0.000 0.868 61 R HN 0.631 nan 8.270 nan 0.000 0.453 62 W N -2.576 118.571 121.300 -0.255 0.000 3.231 62 W HA 0.202 4.917 4.660 0.090 0.000 0.234 62 W C 1.048 177.136 176.519 -0.718 0.000 1.099 62 W CA -0.655 56.322 57.345 -0.614 0.000 1.467 62 W CB -0.171 28.669 29.460 -1.033 0.000 0.800 62 W HN 0.011 nan 8.180 nan 0.000 0.739 63 W N 0.092 121.517 121.300 0.210 0.000 2.907 63 W HA 0.290 5.006 4.660 0.094 0.000 0.271 63 W C 0.819 177.369 176.519 0.053 0.000 1.253 63 W CA 0.135 57.552 57.345 0.121 0.000 1.501 63 W CB -0.351 29.169 29.460 0.100 0.000 1.047 63 W HN -0.286 nan 8.180 nan 0.000 0.610 64 c N -0.957 117.751 118.600 0.181 0.000 3.291 64 c HA 0.692 5.313 4.570 0.086 0.000 0.316 64 c C -0.737 173.346 174.090 -0.011 0.000 1.391 64 c CA -1.395 54.970 56.329 0.060 0.000 1.394 64 c CB 1.081 43.592 42.510 0.002 0.000 1.744 64 c HN 0.161 nan 8.230 nan 0.000 0.461 65 N N 0.416 119.084 118.700 -0.052 0.000 2.392 65 N HA 0.553 5.345 4.740 0.086 0.000 0.283 65 N C -0.194 175.264 175.510 -0.086 0.000 1.003 65 N CA -0.131 52.885 53.050 -0.057 0.000 0.892 65 N CB 1.229 39.688 38.487 -0.047 0.000 1.193 65 N HN 0.855 nan 8.380 nan 0.000 0.487 66 D N 2.035 122.404 120.400 -0.050 0.000 2.503 66 D HA 0.201 4.892 4.640 0.086 0.000 0.218 66 D C 1.004 177.308 176.300 0.008 0.000 1.183 66 D CA 0.075 54.057 54.000 -0.031 0.000 0.827 66 D CB -0.319 40.512 40.800 0.051 0.000 1.034 66 D HN 0.727 nan 8.370 nan 0.000 0.510 67 G N 2.073 110.870 108.800 -0.006 0.000 2.166 67 G HA2 -0.390 3.622 3.960 0.086 0.000 0.260 67 G HA3 -0.390 3.622 3.960 0.086 0.000 0.260 67 G C 0.870 175.773 174.900 0.005 0.000 0.986 67 G CA 0.704 45.801 45.100 -0.004 0.000 0.683 67 G HN 0.694 nan 8.290 nan 0.000 0.527 68 R N -1.586 118.924 120.500 0.017 0.000 2.496 68 R HA 0.270 4.661 4.340 0.086 0.000 0.369 68 R C -0.235 176.074 176.300 0.016 0.000 0.896 68 R CA 0.292 56.403 56.100 0.018 0.000 1.147 68 R CB -0.039 30.281 30.300 0.033 0.000 1.697 68 R HN 0.176 nan 8.270 nan 0.000 0.518 69 T N 3.882 118.443 114.554 0.011 0.000 2.733 69 T HA 0.361 4.763 4.350 0.086 0.000 0.294 69 T C -2.562 172.116 174.700 -0.036 0.000 0.956 69 T CA -1.457 60.644 62.100 0.001 0.000 0.987 69 T CB 1.709 70.586 68.868 0.015 0.000 0.920 69 T HN 0.018 nan 8.240 nan 0.000 0.470 70 P HA 0.225 nan 4.420 nan 0.000 0.268 70 P C 1.042 178.284 177.300 -0.097 0.000 1.204 70 P CA 0.447 63.513 63.100 -0.056 0.000 0.768 70 P CB 0.328 32.005 31.700 -0.040 0.000 0.842 71 G N 2.053 110.784 108.800 -0.115 0.000 2.233 71 G HA2 -0.298 3.714 3.960 0.086 0.000 0.270 71 G HA3 -0.298 3.714 3.960 0.086 0.000 0.270 71 G C 0.509 175.256 174.900 -0.255 0.000 1.011 71 G CA 0.419 45.416 45.100 -0.173 0.000 0.762 71 G HN 0.768 nan 8.290 nan 0.000 0.511 72 S N -0.444 115.136 115.700 -0.200 0.000 2.549 72 S HA 0.506 5.027 4.470 0.086 0.000 0.286 72 S C 0.912 175.351 174.600 -0.269 0.000 1.314 72 S CA 0.167 58.232 58.200 -0.226 0.000 1.062 72 S CB 0.432 63.558 63.200 -0.122 0.000 0.865 72 S HN 0.555 nan 8.310 nan 0.000 0.498 73 R N 2.607 122.895 120.500 -0.353 0.000 2.832 73 R HA 0.409 4.801 4.340 0.086 0.000 0.271 73 R C -0.716 175.476 176.300 -0.181 0.000 0.996 73 R CA -0.863 55.050 56.100 -0.311 0.000 0.977 73 R CB 0.925 30.934 30.300 -0.485 0.000 1.168 73 R HN 0.634 nan 8.270 nan 0.000 0.482 74 N N 2.300 120.936 118.700 -0.106 0.000 2.813 74 N HA 0.145 4.937 4.740 0.086 0.000 0.282 74 N C 0.345 175.864 175.510 0.015 0.000 1.748 74 N CA -0.060 52.972 53.050 -0.030 0.000 0.860 74 N CB 0.369 38.841 38.487 -0.025 0.000 1.204 74 N HN 0.592 nan 8.380 nan 0.000 0.490 75 L N -0.683 120.551 121.223 0.018 0.000 2.191 75 L HA -0.099 4.293 4.340 0.086 0.000 0.212 75 L C 1.451 178.443 176.870 0.203 0.000 1.103 75 L CA 0.886 55.777 54.840 0.086 0.000 0.769 75 L CB -0.127 41.923 42.059 -0.016 0.000 0.908 75 L HN 0.444 nan 8.230 nan 0.000 0.438 76 c N -0.047 118.703 118.600 0.250 0.000 2.697 76 c HA 0.120 4.742 4.570 0.086 0.000 0.267 76 c C 0.998 175.152 174.090 0.107 0.000 1.278 76 c CA -0.386 56.066 56.329 0.205 0.000 1.708 76 c CB -1.898 40.747 42.510 0.225 0.000 1.860 76 c HN 0.645 nan 8.230 nan 0.000 0.589 77 N N 1.220 119.968 118.700 0.080 0.000 2.725 77 N HA -0.185 4.607 4.740 0.086 0.000 0.251 77 N C -0.551 174.975 175.510 0.027 0.000 1.031 77 N CA 0.820 53.895 53.050 0.041 0.000 0.720 77 N CB -1.215 37.294 38.487 0.038 0.000 0.930 77 N HN 0.775 nan 8.380 nan 0.000 0.543 78 I N -5.615 114.968 120.570 0.021 0.000 3.006 78 I HA 0.703 4.924 4.170 0.086 0.000 0.306 78 I C -3.020 173.079 176.117 -0.029 0.000 1.250 78 I CA -2.676 58.623 61.300 -0.001 0.000 0.996 78 I CB 2.490 40.492 38.000 0.004 0.000 1.261 78 I HN -0.339 nan 8.210 nan 0.000 0.442 79 P HA 0.290 nan 4.420 nan 0.000 0.279 79 P C 0.280 177.491 177.300 -0.148 0.000 1.239 79 P CA -0.381 62.668 63.100 -0.084 0.000 0.789 79 P CB 1.031 32.694 31.700 -0.062 0.000 0.933 80 c N 1.006 119.439 118.600 -0.278 0.000 2.411 80 c HA -0.154 4.468 4.570 0.086 0.000 0.279 80 c C 2.678 176.509 174.090 -0.431 0.000 1.288 80 c CA 1.900 57.899 56.329 -0.551 0.000 1.764 80 c CB -1.832 39.895 42.510 -1.305 0.000 1.974 80 c HN 0.689 nan 8.230 nan 0.000 0.498 81 S N 1.836 117.385 115.700 -0.252 0.000 2.419 81 S HA -0.130 4.392 4.470 0.086 0.000 0.235 81 S C 1.877 176.456 174.600 -0.036 0.000 1.019 81 S CA 1.336 59.486 58.200 -0.082 0.000 0.982 81 S CB -0.495 62.686 63.200 -0.032 0.000 0.789 81 S HN 0.669 nan 8.310 nan 0.000 0.490 82 A N 1.588 124.376 122.820 -0.053 0.000 2.070 82 A HA 0.227 4.599 4.320 0.086 0.000 0.220 82 A C 2.059 179.638 177.584 -0.008 0.000 1.159 82 A CA 0.966 52.990 52.037 -0.022 0.000 0.656 82 A CB -0.699 18.286 19.000 -0.025 0.000 0.800 82 A HN 0.592 nan 8.150 nan 0.000 0.453 83 L N -0.823 120.395 121.223 -0.007 0.000 2.599 83 L HA 0.115 4.507 4.340 0.086 0.000 0.230 83 L C 1.356 178.273 176.870 0.078 0.000 1.141 83 L CA 0.124 54.985 54.840 0.035 0.000 0.877 83 L CB -0.088 42.014 42.059 0.071 0.000 1.009 83 L HN 0.348 nan 8.230 nan 0.000 0.447 84 L N -1.450 119.820 121.223 0.078 0.000 2.664 84 L HA 0.160 4.552 4.340 0.086 0.000 0.233 84 L C 1.307 178.224 176.870 0.078 0.000 1.113 84 L CA -0.174 54.727 54.840 0.101 0.000 0.896 84 L CB 0.190 42.325 42.059 0.127 0.000 1.163 84 L HN 0.218 nan 8.230 nan 0.000 0.497 85 S N -0.583 115.150 115.700 0.056 0.000 2.593 85 S HA 0.030 4.552 4.470 0.086 0.000 0.269 85 S C 1.434 176.079 174.600 0.076 0.000 1.334 85 S CA -0.025 58.206 58.200 0.052 0.000 1.015 85 S CB 1.365 64.585 63.200 0.033 0.000 0.912 85 S HN 0.291 nan 8.310 nan 0.000 0.541 86 S N -0.431 115.312 115.700 0.071 0.000 2.447 86 S HA -0.100 4.421 4.470 0.086 0.000 0.233 86 S C 0.498 175.181 174.600 0.137 0.000 1.006 86 S CA 0.730 58.987 58.200 0.096 0.000 0.957 86 S CB -0.596 62.614 63.200 0.017 0.000 0.773 86 S HN 0.840 nan 8.310 nan 0.000 0.507 87 D N 2.135 122.583 120.400 0.080 0.000 2.352 87 D HA 0.142 4.834 4.640 0.086 0.000 0.245 87 D C 1.168 177.466 176.300 -0.003 0.000 1.224 87 D CA -0.481 53.556 54.000 0.062 0.000 0.879 87 D CB 0.661 41.488 40.800 0.045 0.000 1.057 87 D HN 0.511 nan 8.370 nan 0.000 0.491 88 I N 1.022 121.540 120.570 -0.086 0.000 3.334 88 I HA -0.087 4.135 4.170 0.086 0.000 0.282 88 I C 1.393 177.288 176.117 -0.370 0.000 1.313 88 I CA -0.018 61.128 61.300 -0.256 0.000 1.396 88 I CB -0.291 37.459 38.000 -0.416 0.000 1.054 88 I HN 0.087 nan 8.210 nan 0.000 0.495 89 T N 2.059 116.436 114.554 -0.295 0.000 2.624 89 T HA -0.294 4.107 4.350 0.086 0.000 0.268 89 T C 2.160 176.784 174.700 -0.127 0.000 1.041 89 T CA 2.377 64.377 62.100 -0.168 0.000 1.159 89 T CB -0.407 68.483 68.868 0.037 0.000 0.863 89 T HN 0.669 nan 8.240 nan 0.000 0.434 90 A N 1.076 123.846 122.820 -0.084 0.000 1.865 90 A HA -0.129 4.243 4.320 0.086 0.000 0.217 90 A C 2.662 180.197 177.584 -0.082 0.000 1.191 90 A CA 2.230 54.231 52.037 -0.059 0.000 0.623 90 A CB -1.055 17.926 19.000 -0.031 0.000 0.826 90 A HN 0.448 nan 8.150 nan 0.000 0.444 91 S N -0.651 114.988 115.700 -0.102 0.000 2.370 91 S HA -0.133 4.389 4.470 0.086 0.000 0.226 91 S C 1.924 176.417 174.600 -0.178 0.000 1.033 91 S CA 1.451 59.589 58.200 -0.104 0.000 1.011 91 S CB -0.461 62.677 63.200 -0.104 0.000 0.852 91 S HN 0.346 nan 8.310 nan 0.000 0.457 92 V N 2.699 122.451 119.914 -0.270 0.000 2.261 92 V HA -0.164 4.008 4.120 0.086 0.000 0.246 92 V C 2.086 177.984 176.094 -0.326 0.000 1.047 92 V CA 1.690 63.769 62.300 -0.369 0.000 1.015 92 V CB -0.807 30.764 31.823 -0.419 0.000 0.642 92 V HN 0.402 nan 8.190 nan 0.000 0.446 93 N N -0.674 117.896 118.700 -0.216 0.000 2.223 93 N HA -0.166 4.625 4.740 0.086 0.000 0.185 93 N C 1.786 177.219 175.510 -0.129 0.000 1.016 93 N CA 1.639 54.589 53.050 -0.167 0.000 0.863 93 N CB -0.860 37.576 38.487 -0.085 0.000 0.983 93 N HN 0.569 nan 8.380 nan 0.000 0.429 94 c N 0.599 119.140 118.600 -0.099 0.000 2.466 94 c HA 0.197 4.818 4.570 0.086 0.000 0.278 94 c C 2.688 176.702 174.090 -0.127 0.000 1.288 94 c CA 0.911 57.203 56.329 -0.062 0.000 1.722 94 c CB -1.190 41.312 42.510 -0.014 0.000 2.017 94 c HN 0.460 nan 8.230 nan 0.000 0.488 95 A N 0.276 123.027 122.820 -0.116 0.000 1.933 95 A HA -0.161 4.211 4.320 0.086 0.000 0.218 95 A C 2.208 179.761 177.584 -0.052 0.000 1.175 95 A CA 1.711 53.754 52.037 0.010 0.000 0.628 95 A CB -0.565 18.392 19.000 -0.072 0.000 0.814 95 A HN 0.754 nan 8.150 nan 0.000 0.444 96 K N -0.384 119.853 120.400 -0.271 0.000 2.097 96 K HA -0.167 4.205 4.320 0.086 0.000 0.206 96 K C 2.186 178.794 176.600 0.014 0.000 1.049 96 K CA 1.649 57.738 56.287 -0.330 0.000 0.933 96 K CB -0.132 31.985 32.500 -0.638 0.000 0.717 96 K HN 0.527 nan 8.250 nan 0.000 0.442 97 K N 1.218 121.605 120.400 -0.020 0.000 2.097 97 K HA -0.095 4.277 4.320 0.086 0.000 0.205 97 K C 1.959 178.550 176.600 -0.014 0.000 1.050 97 K CA 1.019 57.336 56.287 0.049 0.000 0.938 97 K CB 0.026 32.579 32.500 0.088 0.000 0.718 97 K HN 0.050 nan 8.250 nan 0.000 0.442 98 I N 0.281 120.705 120.570 -0.242 0.000 2.202 98 I HA -0.219 4.002 4.170 0.086 0.000 0.242 98 I C 2.255 178.278 176.117 -0.156 0.000 1.091 98 I CA 0.759 61.759 61.300 -0.499 0.000 1.368 98 I CB -0.107 37.331 38.000 -0.937 0.000 1.058 98 I HN 0.042 nan 8.210 nan 0.000 0.410 99 V N -0.250 119.727 119.914 0.106 0.000 2.809 99 V HA -0.175 3.996 4.120 0.086 0.000 0.256 99 V C 2.386 178.615 176.094 0.225 0.000 1.080 99 V CA 1.672 64.109 62.300 0.227 0.000 1.102 99 V CB -0.015 32.105 31.823 0.495 0.000 0.705 99 V HN 0.360 nan 8.190 nan 0.000 0.475 100 S N 0.556 116.394 115.700 0.230 0.000 2.402 100 S HA -0.127 4.394 4.470 0.086 0.000 0.233 100 S C 0.816 175.487 174.600 0.118 0.000 1.030 100 S CA 1.693 60.008 58.200 0.193 0.000 1.003 100 S CB -0.257 63.057 63.200 0.190 0.000 0.813 100 S HN 0.999 nan 8.310 nan 0.000 0.477 101 D N -2.658 117.798 120.400 0.094 0.000 3.603 101 D HA 0.539 5.231 4.640 0.086 0.000 0.280 101 D C 0.998 177.323 176.300 0.041 0.000 1.435 101 D CA 0.112 54.151 54.000 0.065 0.000 1.005 101 D CB -0.494 40.342 40.800 0.059 0.000 1.321 101 D HN 0.182 nan 8.370 nan 0.000 0.639 102 G N 0.856 109.670 108.800 0.022 0.000 2.629 102 G HA2 -0.295 3.717 3.960 0.086 0.000 0.313 102 G HA3 -0.295 3.717 3.960 0.086 0.000 0.313 102 G C 0.235 175.136 174.900 0.001 0.000 1.217 102 G CA 1.031 46.127 45.100 -0.007 0.000 0.994 102 G HN 1.179 nan 8.290 nan 0.000 0.549 103 N N 1.700 120.393 118.700 -0.013 0.000 2.467 103 N HA 0.512 5.304 4.740 0.086 0.000 0.278 103 N C 1.172 176.698 175.510 0.028 0.000 1.306 103 N CA 1.212 54.271 53.050 0.016 0.000 0.905 103 N CB 0.227 38.721 38.487 0.011 0.000 1.236 103 N HN 2.199 nan 8.380 nan 0.000 0.509 104 G N 1.589 110.414 108.800 0.041 0.000 2.582 104 G HA2 -0.378 3.634 3.960 0.086 0.000 0.288 104 G HA3 -0.378 3.634 3.960 0.086 0.000 0.288 104 G C 0.755 175.537 174.900 -0.198 0.000 1.247 104 G CA 0.540 45.672 45.100 0.055 0.000 0.972 104 G HN 0.323 nan 8.290 nan 0.000 0.557 105 M N 1.527 120.734 119.600 -0.656 0.000 2.686 105 M HA 0.030 4.562 4.480 0.086 0.000 0.246 105 M C 1.895 177.913 176.300 -0.469 0.000 1.096 105 M CA 0.502 55.235 55.300 -0.946 0.000 1.076 105 M CB -0.368 30.730 32.600 -2.504 0.000 1.504 105 M HN 0.447 nan 8.290 nan 0.000 0.524 106 N N 0.992 119.616 118.700 -0.126 0.000 2.573 106 N HA -0.044 4.748 4.740 0.086 0.000 0.187 106 N C 1.544 177.092 175.510 0.063 0.000 1.107 106 N CA 0.812 53.986 53.050 0.207 0.000 0.918 106 N CB 0.066 38.668 38.487 0.191 0.000 0.966 106 N HN 0.356 nan 8.380 nan 0.000 0.448 107 A N -0.069 122.671 122.820 -0.133 0.000 2.067 107 A HA -0.074 4.298 4.320 0.086 0.000 0.219 107 A C 0.637 177.976 177.584 -0.408 0.000 1.158 107 A CA 0.370 52.185 52.037 -0.371 0.000 0.661 107 A CB -0.123 18.430 19.000 -0.746 0.000 0.801 107 A HN 0.265 nan 8.150 nan 0.000 0.452 108 W N 0.562 121.835 121.300 -0.044 0.000 2.311 108 W HA 0.375 5.087 4.660 0.087 0.000 0.317 108 W C 0.665 177.250 176.519 0.111 0.000 1.065 108 W CA -0.877 56.479 57.345 0.018 0.000 1.364 108 W CB 0.970 30.417 29.460 -0.022 0.000 1.233 108 W HN 0.006 nan 8.180 nan 0.000 0.409 109 V N 3.677 123.715 119.914 0.207 0.000 2.282 109 V HA -0.364 3.807 4.120 0.086 0.000 0.249 109 V C 2.317 178.496 176.094 0.142 0.000 1.057 109 V CA 2.748 65.135 62.300 0.144 0.000 1.032 109 V CB -1.192 30.681 31.823 0.083 0.000 0.645 109 V HN 0.682 nan 8.190 nan 0.000 0.447 110 A N -1.052 121.872 122.820 0.174 0.000 1.933 110 A HA -0.264 4.108 4.320 0.086 0.000 0.218 110 A C 1.945 179.584 177.584 0.091 0.000 1.175 110 A CA 1.808 53.911 52.037 0.111 0.000 0.628 110 A CB -0.859 18.239 19.000 0.164 0.000 0.814 110 A HN 0.768 nan 8.150 nan 0.000 0.444 111 W N 0.564 121.880 121.300 0.026 0.000 2.381 111 W HA -0.130 4.537 4.660 0.012 0.000 0.301 111 W C 2.291 178.784 176.519 -0.042 0.000 1.205 111 W CA 1.753 59.075 57.345 -0.039 0.000 1.285 111 W CB -0.134 29.285 29.460 -0.069 0.000 1.133 111 W HN 0.270 nan 8.180 nan 0.000 0.521 112 R N 0.160 120.715 120.500 0.092 0.000 2.148 112 R HA -0.123 4.269 4.340 0.086 0.000 0.227 112 R C 1.345 177.511 176.300 -0.224 0.000 1.103 112 R CA 1.661 57.697 56.100 -0.107 0.000 0.983 112 R CB -0.361 30.022 30.300 0.139 0.000 0.874 112 R HN 0.177 nan 8.270 nan 0.000 0.451 113 N N -0.546 118.044 118.700 -0.183 0.000 2.282 113 N HA 0.037 4.829 4.740 0.086 0.000 0.185 113 N C 0.686 176.011 175.510 -0.309 0.000 1.099 113 N CA 0.357 53.284 53.050 -0.205 0.000 0.878 113 N CB 0.670 39.074 38.487 -0.138 0.000 0.993 113 N HN 0.102 nan 8.380 nan 0.000 0.481 114 R N -0.960 119.291 120.500 -0.416 0.000 2.521 114 R HA 0.347 4.738 4.340 0.086 0.000 0.289 114 R C 0.926 176.975 176.300 -0.419 0.000 0.936 114 R CA 0.060 55.802 56.100 -0.598 0.000 1.089 114 R CB -0.061 29.436 30.300 -1.338 0.000 1.348 114 R HN 0.154 nan 8.270 nan 0.000 0.536 115 c N 0.187 118.516 118.600 -0.452 0.000 2.544 115 c HA 0.268 4.890 4.570 0.086 0.000 0.475 115 c C 1.127 174.865 174.090 -0.587 0.000 1.360 115 c CA -0.519 55.559 56.329 -0.420 0.000 2.555 115 c CB 0.341 42.560 42.510 -0.486 0.000 3.012 115 c HN 0.211 nan 8.230 nan 0.000 0.552 116 K N 1.549 121.297 120.400 -1.087 0.000 2.466 116 K HA 0.311 4.683 4.320 0.086 0.000 0.278 116 K C 1.015 177.376 176.600 -0.398 0.000 1.048 116 K CA 1.294 57.020 56.287 -0.936 0.000 1.088 116 K CB -0.367 31.445 32.500 -1.147 0.000 0.884 116 K HN 0.740 nan 8.250 nan 0.000 0.478 117 G N 2.583 111.256 108.800 -0.213 0.000 2.141 117 G HA2 -0.255 3.757 3.960 0.086 0.000 0.242 117 G HA3 -0.255 3.757 3.960 0.086 0.000 0.242 117 G C -0.003 174.851 174.900 -0.077 0.000 0.982 117 G CA 0.426 45.459 45.100 -0.111 0.000 0.662 117 G HN 0.862 nan 8.290 nan 0.000 0.527 118 T N -2.983 111.532 114.554 -0.065 0.000 2.888 118 T HA 0.566 4.968 4.350 0.086 0.000 0.288 118 T C -0.212 174.512 174.700 0.039 0.000 1.063 118 T CA 0.141 62.234 62.100 -0.012 0.000 1.010 118 T CB 2.115 70.984 68.868 0.001 0.000 1.214 118 T HN 0.132 nan 8.240 nan 0.000 0.533 119 D N 1.366 121.794 120.400 0.048 0.000 2.662 119 D HA 0.073 4.765 4.640 0.086 0.000 0.228 119 D C 1.733 178.111 176.300 0.130 0.000 1.090 119 D CA 0.065 54.101 54.000 0.060 0.000 1.118 119 D CB -0.578 40.233 40.800 0.018 0.000 1.129 119 D HN 0.567 nan 8.370 nan 0.000 0.472 120 V N 0.588 120.616 119.914 0.190 0.000 2.568 120 V HA -0.301 3.871 4.120 0.086 0.000 0.253 120 V C 1.841 178.139 176.094 0.339 0.000 1.072 120 V CA 1.389 63.895 62.300 0.344 0.000 1.084 120 V CB -0.790 31.193 31.823 0.267 0.000 0.676 120 V HN 0.240 nan 8.190 nan 0.000 0.469 121 Q N 1.312 121.228 119.800 0.193 0.000 2.234 121 Q HA 0.029 4.421 4.340 0.086 0.000 0.206 121 Q C 2.390 178.458 176.000 0.114 0.000 0.980 121 Q CA 1.997 57.889 55.803 0.149 0.000 0.869 121 Q CB -0.871 27.923 28.738 0.093 0.000 0.912 121 Q HN 0.811 nan 8.270 nan 0.000 0.436 122 A N -0.625 122.222 122.820 0.045 0.000 1.972 122 A HA -0.170 4.201 4.320 0.086 0.000 0.219 122 A C 1.379 178.884 177.584 -0.132 0.000 1.169 122 A CA 1.040 53.018 52.037 -0.099 0.000 0.635 122 A CB -0.957 17.900 19.000 -0.238 0.000 0.810 122 A HN 0.582 nan 8.150 nan 0.000 0.446 123 W N 0.282 121.629 121.300 0.079 0.000 2.538 123 W HA -0.001 4.698 4.660 0.065 0.000 0.254 123 W C 1.764 178.323 176.519 0.068 0.000 1.249 123 W CA 0.988 58.387 57.345 0.089 0.000 1.253 123 W CB -0.258 29.274 29.460 0.120 0.000 1.130 123 W HN 0.563 nan 8.180 nan 0.000 0.618 124 I N -2.618 118.081 120.570 0.215 0.000 4.070 124 I HA 0.291 4.513 4.170 0.086 0.000 0.328 124 I C 0.949 177.113 176.117 0.079 0.000 1.298 124 I CA -0.426 60.961 61.300 0.144 0.000 1.173 124 I CB -0.251 37.832 38.000 0.138 0.000 1.051 124 I HN -0.392 nan 8.210 nan 0.000 0.409 125 R N 2.787 123.316 120.500 0.048 0.000 2.583 125 R HA 0.131 4.523 4.340 0.086 0.000 0.274 125 R C 1.268 177.575 176.300 0.012 0.000 0.998 125 R CA 0.836 56.946 56.100 0.016 0.000 1.081 125 R CB -0.589 29.701 30.300 -0.017 0.000 0.940 125 R HN 0.612 nan 8.270 nan 0.000 0.413 126 G N 1.118 109.925 108.800 0.011 0.000 2.189 126 G HA2 -0.329 3.683 3.960 0.086 0.000 0.267 126 G HA3 -0.329 3.683 3.960 0.086 0.000 0.267 126 G C 0.318 175.228 174.900 0.016 0.000 0.975 126 G CA 0.463 45.569 45.100 0.009 0.000 0.644 126 G HN 0.637 nan 8.290 nan 0.000 0.537 127 c N 0.322 118.937 118.600 0.026 0.000 2.539 127 c HA 0.563 5.184 4.570 0.086 0.000 0.392 127 c C 1.302 175.406 174.090 0.024 0.000 1.269 127 c CA -0.575 55.771 56.329 0.028 0.000 2.250 127 c CB 0.678 43.213 42.510 0.042 0.000 2.584 127 c HN 0.490 nan 8.230 nan 0.000 0.589 128 R N 2.692 123.204 120.500 0.020 0.000 3.235 128 R HA 0.350 4.742 4.340 0.086 0.000 0.232 128 R C -0.271 176.040 176.300 0.019 0.000 1.475 128 R CA -0.051 56.059 56.100 0.017 0.000 1.405 128 R CB -0.147 30.160 30.300 0.012 0.000 1.266 128 R HN 0.600 nan 8.270 nan 0.000 0.650 129 L N 0.000 121.236 121.223 0.022 0.000 2.949 129 L HA 0.000 4.392 4.340 0.086 0.000 0.249 129 L CA 0.000 54.854 54.840 0.023 0.000 0.813 129 L CB 0.000 42.077 42.059 0.030 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502