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 1iot_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA ALKRHGLDNY 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 0.000 176.594 176.600 -0.010 0.000 0.988 1 K CA 0.000 56.247 56.287 -0.067 0.000 0.838 1 K CB 0.000 32.375 32.500 -0.209 0.000 1.064 2 V N 5.295 125.192 119.914 -0.028 0.000 2.318 2 V HA 0.388 4.500 4.120 -0.012 0.000 0.271 2 V C -0.136 175.977 176.094 0.031 0.000 1.030 2 V CA -0.529 61.819 62.300 0.080 0.000 0.844 2 V CB 0.138 32.011 31.823 0.083 0.000 1.015 2 V HN 0.551 nan 8.190 nan 0.000 0.460 3 F N 2.589 122.561 119.950 0.036 0.000 2.444 3 F HA 0.547 5.076 4.527 0.003 0.000 0.331 3 F C 1.319 177.046 175.800 -0.123 0.000 1.167 3 F CA 0.689 58.646 58.000 -0.072 0.000 1.262 3 F CB 0.739 39.637 39.000 -0.170 0.000 1.196 3 F HN 0.532 nan 8.300 nan 0.000 0.583 4 G N 1.205 110.031 108.800 0.044 0.000 2.477 4 G HA2 0.270 4.223 3.960 -0.012 0.000 0.304 4 G HA3 0.270 4.223 3.960 -0.012 0.000 0.304 4 G C 0.623 175.376 174.900 -0.244 0.000 1.175 4 G CA -0.622 44.456 45.100 -0.036 0.000 0.907 4 G HN 0.737 nan 8.290 nan 0.000 0.509 5 R N -0.219 120.140 120.500 -0.235 0.000 2.082 5 R HA -0.129 4.204 4.340 -0.012 0.000 0.234 5 R C 2.347 178.541 176.300 -0.176 0.000 1.136 5 R CA 2.220 58.134 56.100 -0.311 0.000 0.935 5 R CB -0.636 29.704 30.300 0.067 0.000 0.842 5 R HN 0.540 nan 8.270 nan 0.000 0.430 6 c N 0.480 119.046 118.600 -0.056 0.000 2.446 6 c HA -0.003 4.560 4.570 -0.012 0.000 0.279 6 c C 2.486 176.563 174.090 -0.022 0.000 1.366 6 c CA 0.526 56.843 56.329 -0.021 0.000 1.763 6 c CB -0.739 41.775 42.510 0.007 0.000 1.929 6 c HN 0.649 nan 8.230 nan 0.000 0.509 7 E N 0.765 120.961 120.200 -0.007 0.000 2.051 7 E HA -0.228 4.114 4.350 -0.012 0.000 0.192 7 E C 2.062 178.705 176.600 0.073 0.000 0.991 7 E CA 1.069 57.512 56.400 0.072 0.000 0.799 7 E CB -0.162 29.618 29.700 0.133 0.000 0.748 7 E HN 0.503 nan 8.360 nan 0.000 0.449 8 L N 0.898 122.084 121.223 -0.062 0.000 2.056 8 L HA -0.063 4.270 4.340 -0.012 0.000 0.207 8 L C 2.304 179.022 176.870 -0.254 0.000 1.078 8 L CA 2.105 56.726 54.840 -0.365 0.000 0.749 8 L CB -0.741 40.953 42.059 -0.607 0.000 0.901 8 L HN 0.183 nan 8.230 nan 0.000 0.433 9 A N -0.292 122.432 122.820 -0.159 0.000 1.892 9 A HA -0.233 4.080 4.320 -0.012 0.000 0.218 9 A C 2.461 180.014 177.584 -0.052 0.000 1.188 9 A CA 2.308 54.301 52.037 -0.073 0.000 0.631 9 A CB -1.314 17.678 19.000 -0.013 0.000 0.822 9 A HN 0.596 nan 8.150 nan 0.000 0.447 10 A N -0.468 122.332 122.820 -0.033 0.000 1.898 10 A HA 0.192 4.505 4.320 -0.012 0.000 0.216 10 A C 2.517 180.100 177.584 -0.002 0.000 1.181 10 A CA 2.113 54.146 52.037 -0.007 0.000 0.620 10 A CB -1.012 17.995 19.000 0.012 0.000 0.819 10 A HN 1.116 nan 8.150 nan 0.000 0.442 11 A N -0.250 122.563 122.820 -0.011 0.000 1.930 11 A HA -0.002 4.311 4.320 -0.012 0.000 0.217 11 A C 2.158 179.763 177.584 0.035 0.000 1.175 11 A CA 1.417 53.477 52.037 0.038 0.000 0.627 11 A CB -0.573 18.410 19.000 -0.028 0.000 0.815 11 A HN 0.470 nan 8.150 nan 0.000 0.443 12 L N -0.707 120.438 121.223 -0.129 0.000 2.046 12 L HA -0.185 4.148 4.340 -0.012 0.000 0.208 12 L C 2.644 179.447 176.870 -0.111 0.000 1.077 12 L CA 1.877 56.604 54.840 -0.188 0.000 0.747 12 L CB -0.461 41.454 42.059 -0.241 0.000 0.896 12 L HN 0.447 nan 8.230 nan 0.000 0.432 13 K N 0.664 121.027 120.400 -0.061 0.000 2.026 13 K HA -0.237 4.076 4.320 -0.012 0.000 0.208 13 K C 2.346 178.925 176.600 -0.035 0.000 1.048 13 K CA 1.454 57.719 56.287 -0.037 0.000 0.929 13 K CB -0.051 32.442 32.500 -0.012 0.000 0.713 13 K HN 0.113 nan 8.250 nan 0.000 0.439 14 R N -0.199 120.286 120.500 -0.025 0.000 2.120 14 R HA -0.140 4.192 4.340 -0.012 0.000 0.234 14 R C 0.977 177.176 176.300 -0.167 0.000 1.123 14 R CA 1.663 57.713 56.100 -0.083 0.000 0.975 14 R CB -0.165 30.081 30.300 -0.091 0.000 0.866 14 R HN 0.341 nan 8.270 nan 0.000 0.446 15 H N -1.175 117.819 119.070 -0.128 0.000 2.536 15 H HA 0.230 4.778 4.556 -0.013 0.000 0.276 15 H C 0.778 175.995 175.328 -0.185 0.000 1.019 15 H CA 0.752 56.705 56.048 -0.158 0.000 1.159 15 H CB 0.747 30.390 29.762 -0.199 0.000 1.373 15 H HN 0.549 nan 8.280 nan 0.000 0.584 16 G N 0.390 109.147 108.800 -0.071 0.000 2.143 16 G HA2 -0.283 3.670 3.960 -0.012 0.000 0.248 16 G HA3 -0.283 3.670 3.960 -0.012 0.000 0.248 16 G C 0.920 175.759 174.900 -0.102 0.000 0.991 16 G CA 0.441 45.504 45.100 -0.062 0.000 0.689 16 G HN 0.464 nan 8.290 nan 0.000 0.522 17 L N -0.102 120.990 121.223 -0.218 0.000 2.446 17 L HA 0.154 4.487 4.340 -0.012 0.000 0.219 17 L C 1.265 178.069 176.870 -0.111 0.000 1.116 17 L CA 0.309 54.912 54.840 -0.395 0.000 0.844 17 L CB -0.035 41.504 42.059 -0.867 0.000 0.970 17 L HN 0.258 nan 8.230 nan 0.000 0.457 18 D N 1.265 121.666 120.400 0.002 0.000 2.389 18 D HA -0.042 4.590 4.640 -0.012 0.000 0.263 18 D C 0.396 176.793 176.300 0.162 0.000 1.255 18 D CA 0.531 54.599 54.000 0.113 0.000 0.914 18 D CB 0.045 40.888 40.800 0.072 0.000 1.116 18 D HN 0.139 nan 8.370 nan 0.000 0.502 19 N N 1.646 120.494 118.700 0.246 0.000 2.850 19 N HA -0.302 4.431 4.740 -0.012 0.000 0.249 19 N C -0.861 174.786 175.510 0.229 0.000 1.060 19 N CA 0.350 53.525 53.050 0.208 0.000 0.825 19 N CB -1.685 36.867 38.487 0.108 0.000 1.132 19 N HN 0.493 nan 8.380 nan 0.000 0.564 20 Y N 1.882 122.309 120.300 0.212 0.000 2.544 20 Y HA 0.127 4.671 4.550 -0.011 0.000 0.330 20 Y C 0.939 177.017 175.900 0.297 0.000 1.136 20 Y CA 0.115 58.320 58.100 0.176 0.000 1.417 20 Y CB 0.431 38.932 38.460 0.068 0.000 1.229 20 Y HN 0.047 nan 8.280 nan 0.000 0.532 21 R N 3.924 124.267 120.500 -0.261 0.000 3.641 21 R HA -0.205 4.128 4.340 -0.012 0.000 0.286 21 R C 0.981 177.271 176.300 -0.017 0.000 1.153 21 R CA 0.970 57.023 56.100 -0.080 0.000 0.775 21 R CB -2.266 28.131 30.300 0.162 0.000 1.215 21 R HN 1.465 nan 8.270 nan 0.000 0.474 22 G N -1.712 107.056 108.800 -0.053 0.000 2.179 22 G HA2 -0.379 3.573 3.960 -0.012 0.000 0.260 22 G HA3 -0.379 3.573 3.960 -0.012 0.000 0.260 22 G C -0.196 174.557 174.900 -0.245 0.000 0.977 22 G CA 0.483 45.479 45.100 -0.173 0.000 0.641 22 G HN 0.375 nan 8.290 nan 0.000 0.533 23 Y N 2.483 122.840 120.300 0.094 0.000 2.404 23 Y HA 0.526 5.069 4.550 -0.012 0.000 0.344 23 Y C 1.259 177.261 175.900 0.170 0.000 0.970 23 Y CA -0.270 57.855 58.100 0.043 0.000 1.180 23 Y CB 1.048 39.384 38.460 -0.208 0.000 1.138 23 Y HN 0.374 nan 8.280 nan 0.000 0.510 24 S N 2.261 118.093 115.700 0.220 0.000 2.576 24 S HA -0.034 4.429 4.470 -0.012 0.000 0.272 24 S C 1.180 175.962 174.600 0.304 0.000 1.352 24 S CA -0.706 57.627 58.200 0.223 0.000 1.021 24 S CB 0.723 64.016 63.200 0.155 0.000 0.887 24 S HN 0.741 nan 8.310 nan 0.000 0.542 25 L N 2.731 124.123 121.223 0.281 0.000 2.043 25 L HA 0.046 4.379 4.340 -0.012 0.000 0.212 25 L C 2.537 179.557 176.870 0.251 0.000 1.075 25 L CA 2.452 57.467 54.840 0.291 0.000 0.752 25 L CB -1.585 40.575 42.059 0.167 0.000 0.891 25 L HN 1.030 nan 8.230 nan 0.000 0.432 26 G N -1.010 107.920 108.800 0.217 0.000 2.450 26 G HA2 -0.322 3.631 3.960 -0.012 0.000 0.220 26 G HA3 -0.322 3.631 3.960 -0.012 0.000 0.220 26 G C 1.501 176.510 174.900 0.182 0.000 1.130 26 G CA 0.886 46.133 45.100 0.244 0.000 0.760 26 G HN 0.482 nan 8.290 nan 0.000 0.557 27 N N 0.167 118.945 118.700 0.130 0.000 2.120 27 N HA -0.114 4.619 4.740 -0.012 0.000 0.188 27 N C 2.007 177.379 175.510 -0.231 0.000 1.024 27 N CA 1.268 54.332 53.050 0.023 0.000 0.852 27 N CB -0.288 38.140 38.487 -0.097 0.000 1.003 27 N HN 0.598 nan 8.380 nan 0.000 0.424 28 W N 1.169 122.391 121.300 -0.131 0.000 2.381 28 W HA -0.032 4.621 4.660 -0.012 0.000 0.301 28 W C 2.355 178.721 176.519 -0.254 0.000 1.205 28 W CA 0.073 57.253 57.345 -0.274 0.000 1.285 28 W CB -0.678 28.630 29.460 -0.254 0.000 1.133 28 W HN -0.192 nan 8.180 nan 0.000 0.521 29 V N -0.495 119.438 119.914 0.031 0.000 2.427 29 V HA -0.312 3.801 4.120 -0.012 0.000 0.248 29 V C 2.158 178.041 176.094 -0.352 0.000 1.051 29 V CA 1.677 63.947 62.300 -0.050 0.000 1.048 29 V CB -1.099 30.757 31.823 0.055 0.000 0.666 29 V HN 0.428 nan 8.190 nan 0.000 0.456 30 c N 0.510 118.746 118.600 -0.606 0.000 2.432 30 c HA -0.087 4.476 4.570 -0.012 0.000 0.277 30 c C 3.099 176.837 174.090 -0.586 0.000 1.249 30 c CA 0.935 56.596 56.329 -1.113 0.000 1.725 30 c CB -1.160 40.974 42.510 -0.626 0.000 2.028 30 c HN 0.573 nan 8.230 nan 0.000 0.477 31 A N 0.340 123.006 122.820 -0.257 0.000 1.902 31 A HA 0.096 4.409 4.320 -0.012 0.000 0.217 31 A C 2.465 179.907 177.584 -0.237 0.000 1.181 31 A CA 2.265 54.199 52.037 -0.171 0.000 0.623 31 A CB -1.125 17.687 19.000 -0.314 0.000 0.818 31 A HN 0.850 nan 8.150 nan 0.000 0.443 32 A N 0.033 122.711 122.820 -0.237 0.000 1.877 32 A HA -0.149 4.164 4.320 -0.012 0.000 0.216 32 A C 2.062 179.457 177.584 -0.315 0.000 1.186 32 A CA 2.380 54.333 52.037 -0.140 0.000 0.620 32 A CB -0.461 18.560 19.000 0.036 0.000 0.822 32 A HN 0.482 nan 8.150 nan 0.000 0.443 33 K N -0.517 119.477 120.400 -0.677 0.000 2.020 33 K HA -0.159 4.154 4.320 -0.012 0.000 0.212 33 K C 1.349 177.409 176.600 -0.901 0.000 1.050 33 K CA 2.133 57.614 56.287 -1.343 0.000 0.929 33 K CB -0.676 30.782 32.500 -1.737 0.000 0.714 33 K HN 0.367 nan 8.250 nan 0.000 0.443 34 F N 1.087 120.826 119.950 -0.353 0.000 2.367 34 F HA 0.099 4.620 4.527 -0.010 0.000 0.298 34 F C 2.170 177.901 175.800 -0.116 0.000 1.094 34 F CA 0.653 58.537 58.000 -0.194 0.000 1.409 34 F CB -0.231 38.686 39.000 -0.139 0.000 1.064 34 F HN 0.094 nan 8.300 nan 0.000 0.528 35 E N -0.159 120.052 120.200 0.018 0.000 2.076 35 E HA -0.076 4.267 4.350 -0.012 0.000 0.190 35 E C 2.005 178.619 176.600 0.023 0.000 0.979 35 E CA 1.682 58.117 56.400 0.058 0.000 0.807 35 E CB -0.280 29.466 29.700 0.077 0.000 0.761 35 E HN 0.415 nan 8.360 nan 0.000 0.454 36 S N -0.986 114.689 115.700 -0.041 0.000 2.728 36 S HA 0.101 4.564 4.470 -0.012 0.000 0.257 36 S C 0.475 175.034 174.600 -0.069 0.000 1.060 36 S CA 0.247 58.434 58.200 -0.020 0.000 1.126 36 S CB 0.305 63.521 63.200 0.027 0.000 1.099 36 S HN 0.086 nan 8.310 nan 0.000 0.617 37 N N 1.021 119.585 118.700 -0.226 0.000 2.776 37 N HA -0.212 4.521 4.740 -0.012 0.000 0.249 37 N C -0.430 174.945 175.510 -0.225 0.000 1.111 37 N CA 0.895 53.731 53.050 -0.356 0.000 0.711 37 N CB -2.390 36.007 38.487 -0.151 0.000 1.065 37 N HN 0.553 nan 8.380 nan 0.000 0.556 38 F N -3.763 116.168 119.950 -0.031 0.000 2.953 38 F HA -0.253 4.267 4.527 -0.012 0.000 0.292 38 F C 0.717 176.583 175.800 0.110 0.000 0.747 38 F CA 0.717 58.735 58.000 0.029 0.000 1.222 38 F CB -2.128 36.911 39.000 0.064 0.000 1.457 38 F HN 0.434 nan 8.300 nan 0.000 0.383 39 N N 0.810 119.638 118.700 0.214 0.000 2.437 39 N HA 0.320 5.053 4.740 -0.012 0.000 0.259 39 N C 1.171 176.773 175.510 0.154 0.000 0.983 39 N CA 0.569 53.720 53.050 0.169 0.000 0.937 39 N CB 1.266 39.813 38.487 0.100 0.000 1.122 39 N HN 0.196 nan 8.380 nan 0.000 0.499 40 T N 0.785 115.448 114.554 0.182 0.000 2.881 40 T HA -0.135 4.208 4.350 -0.012 0.000 0.270 40 T C 0.987 175.759 174.700 0.120 0.000 1.068 40 T CA 1.233 63.428 62.100 0.158 0.000 1.131 40 T CB -0.082 68.895 68.868 0.182 0.000 0.871 40 T HN 0.579 nan 8.240 nan 0.000 0.479 41 Q N 0.833 120.694 119.800 0.101 0.000 2.360 41 Q HA 0.459 4.792 4.340 -0.012 0.000 0.202 41 Q C 0.772 176.817 176.000 0.074 0.000 0.915 41 Q CA -0.196 55.659 55.803 0.087 0.000 0.943 41 Q CB 0.146 28.924 28.738 0.067 0.000 1.064 41 Q HN 0.701 nan 8.270 nan 0.000 0.511 42 A N 1.752 124.614 122.820 0.069 0.000 2.477 42 A HA 0.299 4.612 4.320 -0.012 0.000 0.246 42 A C 0.378 177.967 177.584 0.007 0.000 1.078 42 A CA 0.218 52.279 52.037 0.038 0.000 0.770 42 A CB 0.165 19.188 19.000 0.039 0.000 1.011 42 A HN 0.222 nan 8.150 nan 0.000 0.494 43 T N 0.362 114.888 114.554 -0.046 0.000 2.909 43 T HA 0.698 5.041 4.350 -0.012 0.000 0.299 43 T C -0.983 173.637 174.700 -0.134 0.000 1.073 43 T CA -1.075 60.924 62.100 -0.168 0.000 0.999 43 T CB 1.591 70.322 68.868 -0.228 0.000 1.098 43 T HN 0.562 nan 8.240 nan 0.000 0.477 44 N N 1.078 119.674 118.700 -0.173 0.000 2.425 44 N HA 0.342 5.075 4.740 -0.012 0.000 0.289 44 N C -1.241 174.201 175.510 -0.112 0.000 1.074 44 N CA -0.678 52.313 53.050 -0.098 0.000 0.905 44 N CB 3.222 41.683 38.487 -0.043 0.000 1.586 44 N HN 0.646 nan 8.380 nan 0.000 0.490 45 R N 1.483 121.936 120.500 -0.078 0.000 2.410 45 R HA 0.339 4.672 4.340 -0.012 0.000 0.288 45 R C -0.293 175.992 176.300 -0.025 0.000 1.051 45 R CA -0.367 55.699 56.100 -0.058 0.000 1.021 45 R CB 0.588 30.863 30.300 -0.042 0.000 1.032 45 R HN 0.474 nan 8.270 nan 0.000 0.481 46 N N 0.459 119.151 118.700 -0.012 0.000 2.477 46 N HA 0.083 4.816 4.740 -0.012 0.000 0.284 46 N C 0.695 176.206 175.510 0.003 0.000 1.182 46 N CA -0.079 52.974 53.050 0.004 0.000 0.949 46 N CB 1.610 40.109 38.487 0.021 0.000 1.204 46 N HN 0.711 nan 8.380 nan 0.000 0.526 47 T N -2.301 112.258 114.554 0.007 0.000 2.788 47 T HA -0.199 4.144 4.350 -0.012 0.000 0.268 47 T C 0.915 175.616 174.700 0.001 0.000 1.044 47 T CA 1.348 63.451 62.100 0.005 0.000 1.139 47 T CB -0.344 68.528 68.868 0.008 0.000 0.867 47 T HN 0.613 nan 8.240 nan 0.000 0.454 48 D N 1.384 121.786 120.400 0.003 0.000 2.378 48 D HA 0.193 4.825 4.640 -0.012 0.000 0.227 48 D C 1.673 177.961 176.300 -0.019 0.000 1.012 48 D CA 0.689 54.684 54.000 -0.008 0.000 0.905 48 D CB -0.919 39.877 40.800 -0.007 0.000 0.895 48 D HN 0.672 nan 8.370 nan 0.000 0.532 49 G N -0.187 108.605 108.800 -0.012 0.000 2.217 49 G HA2 -0.301 3.652 3.960 -0.012 0.000 0.246 49 G HA3 -0.301 3.652 3.960 -0.012 0.000 0.246 49 G C 0.520 175.414 174.900 -0.010 0.000 0.990 49 G CA 0.486 45.577 45.100 -0.014 0.000 0.627 49 G HN 0.831 nan 8.290 nan 0.000 0.522 50 S N -0.467 115.226 115.700 -0.010 0.000 2.661 50 S HA 0.770 5.232 4.470 -0.012 0.000 0.265 50 S C 0.016 174.630 174.600 0.023 0.000 1.225 50 S CA 0.713 58.919 58.200 0.009 0.000 0.986 50 S CB 1.957 65.153 63.200 -0.006 0.000 1.008 50 S HN 0.800 nan 8.310 nan 0.000 0.565 51 T N 0.984 115.574 114.554 0.059 0.000 2.909 51 T HA 0.477 4.820 4.350 -0.012 0.000 0.299 51 T C -1.766 172.888 174.700 -0.077 0.000 1.073 51 T CA -0.756 61.300 62.100 -0.073 0.000 0.999 51 T CB 1.506 70.257 68.868 -0.195 0.000 1.098 51 T HN 0.622 nan 8.240 nan 0.000 0.477 52 D N 1.358 121.645 120.400 -0.189 0.000 2.168 52 D HA 0.445 5.078 4.640 -0.012 0.000 0.246 52 D C -0.970 175.185 176.300 -0.241 0.000 1.050 52 D CA -0.057 53.916 54.000 -0.046 0.000 0.857 52 D CB 1.245 42.062 40.800 0.029 0.000 1.169 52 D HN 0.415 nan 8.370 nan 0.000 0.453 53 Y N 0.143 120.503 120.300 0.101 0.000 2.425 53 Y HA 0.511 5.053 4.550 -0.013 0.000 0.344 53 Y C 1.065 177.018 175.900 0.088 0.000 0.969 53 Y CA -0.413 57.739 58.100 0.085 0.000 1.052 53 Y CB 2.205 40.712 38.460 0.078 0.000 1.215 53 Y HN 0.655 nan 8.280 nan 0.000 0.451 54 G N 1.824 110.754 108.800 0.216 0.000 2.760 54 G HA2 -0.279 3.674 3.960 -0.012 0.000 0.246 54 G HA3 -0.279 3.674 3.960 -0.012 0.000 0.246 54 G C 0.585 175.555 174.900 0.117 0.000 1.359 54 G CA -0.158 45.036 45.100 0.157 0.000 0.861 54 G HN 0.881 nan 8.290 nan 0.000 0.541 55 I N -0.317 120.308 120.570 0.091 0.000 2.335 55 I HA -0.046 4.116 4.170 -0.012 0.000 0.251 55 I C 2.040 178.180 176.117 0.040 0.000 1.129 55 I CA 1.624 62.961 61.300 0.062 0.000 1.402 55 I CB -0.131 37.880 38.000 0.019 0.000 1.069 55 I HN 0.391 nan 8.210 nan 0.000 0.424 56 L N 0.303 121.569 121.223 0.072 0.000 2.728 56 L HA 0.169 4.502 4.340 -0.012 0.000 0.238 56 L C 0.092 177.160 176.870 0.331 0.000 1.143 56 L CA -0.132 54.779 54.840 0.118 0.000 0.937 56 L CB 0.183 42.296 42.059 0.091 0.000 1.225 56 L HN 0.212 nan 8.230 nan 0.000 0.507 57 Q N 1.159 121.099 119.800 0.233 0.000 2.443 57 Q HA -0.182 4.151 4.340 -0.012 0.000 0.337 57 Q C -0.203 175.952 176.000 0.260 0.000 1.401 57 Q CA 0.964 56.904 55.803 0.227 0.000 0.943 57 Q CB -1.669 27.189 28.738 0.199 0.000 1.177 57 Q HN 0.495 nan 8.270 nan 0.000 0.394 58 I N 1.047 121.777 120.570 0.266 0.000 2.496 58 I HA 0.064 4.227 4.170 -0.012 0.000 0.285 58 I C 1.319 177.632 176.117 0.326 0.000 1.080 58 I CA -0.007 61.430 61.300 0.228 0.000 1.404 58 I CB 0.570 38.678 38.000 0.180 0.000 1.403 58 I HN 0.173 nan 8.210 nan 0.000 0.539 59 N N 3.786 122.711 118.700 0.375 0.000 2.514 59 N HA 0.002 4.735 4.740 -0.012 0.000 0.277 59 N C 1.009 176.750 175.510 0.386 0.000 1.126 59 N CA -0.067 53.218 53.050 0.392 0.000 0.978 59 N CB 1.242 39.961 38.487 0.386 0.000 1.106 59 N HN 0.719 nan 8.380 nan 0.000 0.461 60 S N 3.426 119.297 115.700 0.286 0.000 2.489 60 S HA -0.087 4.376 4.470 -0.012 0.000 0.228 60 S C 1.751 176.338 174.600 -0.022 0.000 0.995 60 S CA 0.307 58.608 58.200 0.168 0.000 0.934 60 S CB -0.006 63.333 63.200 0.231 0.000 0.771 60 S HN 0.707 nan 8.310 nan 0.000 0.522 61 R N -0.236 120.188 120.500 -0.127 0.000 2.115 61 R HA -0.034 4.299 4.340 -0.012 0.000 0.230 61 R C 1.104 176.920 176.300 -0.807 0.000 1.111 61 R CA 1.791 57.584 56.100 -0.512 0.000 0.976 61 R CB -0.101 29.791 30.300 -0.679 0.000 0.870 61 R HN 0.642 nan 8.270 nan 0.000 0.445 62 W N -2.764 118.357 121.300 -0.299 0.000 3.097 62 W HA 0.259 4.912 4.660 -0.013 0.000 0.245 62 W C 1.242 177.309 176.519 -0.752 0.000 1.120 62 W CA -0.792 56.156 57.345 -0.661 0.000 1.468 62 W CB -0.310 28.463 29.460 -1.145 0.000 0.851 62 W HN -0.015 nan 8.180 nan 0.000 0.692 63 W N 0.526 121.948 121.300 0.204 0.000 2.683 63 W HA 0.240 4.893 4.660 -0.012 0.000 0.267 63 W C 0.895 177.444 176.519 0.050 0.000 1.243 63 W CA 0.341 57.754 57.345 0.115 0.000 1.380 63 W CB -0.326 29.195 29.460 0.101 0.000 1.063 63 W HN -0.285 nan 8.180 nan 0.000 0.599 64 c N -0.627 118.086 118.600 0.188 0.000 3.080 64 c HA 0.672 5.234 4.570 -0.012 0.000 0.307 64 c C -0.622 173.458 174.090 -0.016 0.000 1.311 64 c CA -1.411 54.956 56.329 0.064 0.000 1.533 64 c CB 0.948 43.467 42.510 0.014 0.000 1.970 64 c HN 0.191 nan 8.230 nan 0.000 0.467 65 N N 0.721 119.390 118.700 -0.052 0.000 2.419 65 N HA 0.479 5.212 4.740 -0.012 0.000 0.277 65 N C 0.115 175.565 175.510 -0.101 0.000 1.006 65 N CA -0.108 52.904 53.050 -0.064 0.000 0.923 65 N CB 1.077 39.535 38.487 -0.048 0.000 1.140 65 N HN 0.843 nan 8.380 nan 0.000 0.488 66 D N 2.227 122.580 120.400 -0.079 0.000 2.433 66 D HA 0.190 4.823 4.640 -0.012 0.000 0.211 66 D C 1.084 177.372 176.300 -0.020 0.000 1.114 66 D CA 0.187 54.143 54.000 -0.074 0.000 0.837 66 D CB -0.338 40.453 40.800 -0.016 0.000 0.984 66 D HN 0.721 nan 8.370 nan 0.000 0.505 67 G N 2.081 110.866 108.800 -0.025 0.000 2.189 67 G HA2 -0.382 3.570 3.960 -0.012 0.000 0.267 67 G HA3 -0.382 3.570 3.960 -0.012 0.000 0.267 67 G C 0.819 175.714 174.900 -0.009 0.000 0.975 67 G CA 0.541 45.630 45.100 -0.018 0.000 0.644 67 G HN 0.674 nan 8.290 nan 0.000 0.537 68 R N -1.121 119.380 120.500 0.001 0.000 2.615 68 R HA 0.426 4.759 4.340 -0.012 0.000 0.448 68 R C -0.456 175.840 176.300 -0.006 0.000 1.009 68 R CA 0.208 56.310 56.100 0.003 0.000 1.111 68 R CB 0.021 30.334 30.300 0.022 0.000 1.461 68 R HN 0.149 nan 8.270 nan 0.000 0.587 69 T N 2.557 117.096 114.554 -0.026 0.000 3.064 69 T HA 0.345 4.687 4.350 -0.012 0.000 0.367 69 T C -2.669 171.980 174.700 -0.085 0.000 1.202 69 T CA -1.475 60.593 62.100 -0.053 0.000 1.133 69 T CB 1.723 70.557 68.868 -0.057 0.000 1.074 69 T HN 0.011 nan 8.240 nan 0.000 0.519 70 P HA 0.281 nan 4.420 nan 0.000 0.263 70 P C 1.126 178.350 177.300 -0.126 0.000 1.195 70 P CA 0.991 64.040 63.100 -0.085 0.000 0.762 70 P CB 0.331 31.992 31.700 -0.066 0.000 0.799 71 G N 2.015 110.737 108.800 -0.131 0.000 2.176 71 G HA2 -0.268 3.685 3.960 -0.012 0.000 0.253 71 G HA3 -0.268 3.685 3.960 -0.012 0.000 0.253 71 G C 0.537 175.286 174.900 -0.250 0.000 0.979 71 G CA 0.129 45.125 45.100 -0.173 0.000 0.641 71 G HN 0.773 nan 8.290 nan 0.000 0.530 72 S N -0.367 115.195 115.700 -0.230 0.000 2.558 72 S HA 0.314 4.777 4.470 -0.012 0.000 0.291 72 S C 1.650 176.118 174.600 -0.221 0.000 1.306 72 S CA 0.797 58.837 58.200 -0.266 0.000 1.056 72 S CB 0.575 63.676 63.200 -0.166 0.000 0.836 72 S HN 0.465 nan 8.310 nan 0.000 0.504 73 R N 2.172 122.525 120.500 -0.245 0.000 2.265 73 R HA 0.106 4.439 4.340 -0.012 0.000 0.194 73 R C 0.386 176.631 176.300 -0.093 0.000 0.931 73 R CA 0.303 56.317 56.100 -0.143 0.000 1.032 73 R CB -0.229 30.016 30.300 -0.093 0.000 0.980 73 R HN 0.841 nan 8.270 nan 0.000 0.497 74 N N 1.462 120.110 118.700 -0.087 0.000 2.699 74 N HA -0.188 4.544 4.740 -0.012 0.000 0.256 74 N C 0.311 175.833 175.510 0.019 0.000 0.993 74 N CA 0.228 53.267 53.050 -0.019 0.000 0.759 74 N CB -1.097 37.379 38.487 -0.018 0.000 0.906 74 N HN 0.275 nan 8.380 nan 0.000 0.541 75 L N -1.535 119.694 121.223 0.009 0.000 2.265 75 L HA -0.161 4.172 4.340 -0.012 0.000 0.215 75 L C 1.973 178.966 176.870 0.204 0.000 1.117 75 L CA 1.169 56.054 54.840 0.074 0.000 0.782 75 L CB -0.245 41.786 42.059 -0.047 0.000 0.914 75 L HN 0.474 nan 8.230 nan 0.000 0.441 76 c N -0.668 118.088 118.600 0.259 0.000 2.697 76 c HA 0.077 4.640 4.570 -0.012 0.000 0.267 76 c C 1.374 175.529 174.090 0.109 0.000 1.278 76 c CA -0.471 55.981 56.329 0.205 0.000 1.708 76 c CB -1.736 40.907 42.510 0.221 0.000 1.860 76 c HN 0.645 nan 8.230 nan 0.000 0.589 77 N N 1.462 120.212 118.700 0.083 0.000 2.714 77 N HA -0.191 4.542 4.740 -0.012 0.000 0.253 77 N C -0.667 174.861 175.510 0.030 0.000 1.024 77 N CA 0.836 53.912 53.050 0.044 0.000 0.726 77 N CB -0.856 37.654 38.487 0.039 0.000 0.908 77 N HN 0.759 nan 8.380 nan 0.000 0.542 78 I N -3.301 117.284 120.570 0.025 0.000 2.913 78 I HA 0.631 4.793 4.170 -0.012 0.000 0.302 78 I C -2.858 173.244 176.117 -0.025 0.000 1.246 78 I CA -2.138 59.164 61.300 0.004 0.000 1.010 78 I CB 2.427 40.432 38.000 0.009 0.000 1.259 78 I HN -0.214 nan 8.210 nan 0.000 0.434 79 P HA 0.176 nan 4.420 nan 0.000 0.279 79 P C 0.485 177.699 177.300 -0.143 0.000 1.239 79 P CA -0.218 62.832 63.100 -0.083 0.000 0.789 79 P CB 1.521 33.183 31.700 -0.063 0.000 0.933 80 c N 1.705 120.141 118.600 -0.274 0.000 2.410 80 c HA -0.133 4.430 4.570 -0.012 0.000 0.281 80 c C 2.911 176.748 174.090 -0.421 0.000 1.318 80 c CA 1.841 57.851 56.329 -0.530 0.000 1.776 80 c CB -1.948 39.801 42.510 -1.269 0.000 1.942 80 c HN 0.705 nan 8.230 nan 0.000 0.508 81 S N 1.716 117.267 115.700 -0.249 0.000 2.442 81 S HA -0.060 4.403 4.470 -0.012 0.000 0.236 81 S C 1.893 176.474 174.600 -0.033 0.000 1.007 81 S CA 1.189 59.339 58.200 -0.085 0.000 0.965 81 S CB -0.463 62.715 63.200 -0.038 0.000 0.773 81 S HN 0.656 nan 8.310 nan 0.000 0.504 82 A N 1.773 124.564 122.820 -0.047 0.000 2.070 82 A HA 0.221 4.534 4.320 -0.012 0.000 0.220 82 A C 2.092 179.678 177.584 0.003 0.000 1.159 82 A CA 0.934 52.962 52.037 -0.016 0.000 0.656 82 A CB -0.713 18.276 19.000 -0.019 0.000 0.800 82 A HN 0.582 nan 8.150 nan 0.000 0.453 83 L N -0.824 120.402 121.223 0.005 0.000 2.552 83 L HA 0.066 4.399 4.340 -0.012 0.000 0.227 83 L C 1.379 178.301 176.870 0.086 0.000 1.146 83 L CA 0.240 55.108 54.840 0.047 0.000 0.858 83 L CB -0.202 41.904 42.059 0.078 0.000 0.969 83 L HN 0.356 nan 8.230 nan 0.000 0.451 84 L N -1.630 119.646 121.223 0.088 0.000 2.640 84 L HA 0.149 4.481 4.340 -0.012 0.000 0.230 84 L C 1.322 178.240 176.870 0.081 0.000 1.123 84 L CA -0.181 54.723 54.840 0.107 0.000 0.900 84 L CB 0.181 42.317 42.059 0.128 0.000 1.146 84 L HN 0.072 nan 8.230 nan 0.000 0.484 85 S N 0.108 115.845 115.700 0.061 0.000 2.576 85 S HA -0.006 4.457 4.470 -0.012 0.000 0.272 85 S C 1.548 176.192 174.600 0.072 0.000 1.352 85 S CA 0.194 58.425 58.200 0.052 0.000 1.021 85 S CB 1.085 64.306 63.200 0.036 0.000 0.887 85 S HN 0.397 nan 8.310 nan 0.000 0.542 86 S N 1.642 117.377 115.700 0.057 0.000 2.453 86 S HA -0.037 4.426 4.470 -0.012 0.000 0.231 86 S C 0.505 175.177 174.600 0.119 0.000 1.005 86 S CA 0.390 58.629 58.200 0.065 0.000 0.949 86 S CB -0.316 62.877 63.200 -0.012 0.000 0.774 86 S HN 0.798 nan 8.310 nan 0.000 0.510 87 D N 2.165 122.613 120.400 0.080 0.000 2.325 87 D HA 0.142 4.775 4.640 -0.012 0.000 0.251 87 D C 1.044 177.363 176.300 0.032 0.000 1.196 87 D CA -0.511 53.535 54.000 0.076 0.000 0.866 87 D CB 0.800 41.631 40.800 0.053 0.000 1.101 87 D HN 0.488 nan 8.370 nan 0.000 0.476 88 I N 1.018 121.569 120.570 -0.032 0.000 3.646 88 I HA -0.015 4.148 4.170 -0.012 0.000 0.301 88 I C 1.258 177.200 176.117 -0.292 0.000 1.276 88 I CA -0.225 60.967 61.300 -0.179 0.000 1.254 88 I CB -0.159 37.643 38.000 -0.329 0.000 1.020 88 I HN 0.086 nan 8.210 nan 0.000 0.473 89 T N 1.929 116.356 114.554 -0.211 0.000 2.635 89 T HA -0.229 4.114 4.350 -0.012 0.000 0.267 89 T C 2.164 176.805 174.700 -0.099 0.000 1.040 89 T CA 2.173 64.194 62.100 -0.133 0.000 1.156 89 T CB -0.291 68.614 68.868 0.061 0.000 0.863 89 T HN 0.651 nan 8.240 nan 0.000 0.430 90 A N 1.099 123.883 122.820 -0.060 0.000 1.902 90 A HA -0.096 4.217 4.320 -0.012 0.000 0.217 90 A C 2.648 180.194 177.584 -0.062 0.000 1.181 90 A CA 2.016 54.027 52.037 -0.043 0.000 0.623 90 A CB -0.947 18.044 19.000 -0.016 0.000 0.818 90 A HN 0.432 nan 8.150 nan 0.000 0.443 91 S N -0.524 115.129 115.700 -0.078 0.000 2.370 91 S HA -0.142 4.321 4.470 -0.012 0.000 0.226 91 S C 1.919 176.432 174.600 -0.145 0.000 1.033 91 S CA 1.519 59.673 58.200 -0.076 0.000 1.011 91 S CB -0.450 62.704 63.200 -0.076 0.000 0.852 91 S HN 0.357 nan 8.310 nan 0.000 0.457 92 V N 2.476 122.250 119.914 -0.234 0.000 2.295 92 V HA -0.213 3.900 4.120 -0.012 0.000 0.246 92 V C 1.835 177.764 176.094 -0.276 0.000 1.049 92 V CA 1.821 63.926 62.300 -0.325 0.000 1.024 92 V CB -0.991 30.593 31.823 -0.399 0.000 0.648 92 V HN 0.507 nan 8.190 nan 0.000 0.447 93 N N -0.821 117.772 118.700 -0.179 0.000 2.120 93 N HA -0.220 4.513 4.740 -0.012 0.000 0.188 93 N C 1.918 177.357 175.510 -0.117 0.000 1.024 93 N CA 1.548 54.516 53.050 -0.138 0.000 0.852 93 N CB -0.335 38.111 38.487 -0.068 0.000 1.003 93 N HN 0.498 nan 8.380 nan 0.000 0.424 94 c N 0.890 119.438 118.600 -0.087 0.000 2.446 94 c HA 0.091 4.654 4.570 -0.012 0.000 0.277 94 c C 2.883 176.882 174.090 -0.152 0.000 1.275 94 c CA 0.876 57.164 56.329 -0.068 0.000 1.727 94 c CB -1.175 41.326 42.510 -0.015 0.000 2.010 94 c HN 0.483 nan 8.230 nan 0.000 0.486 95 A N 0.194 122.944 122.820 -0.117 0.000 1.933 95 A HA -0.189 4.123 4.320 -0.012 0.000 0.218 95 A C 2.193 179.748 177.584 -0.048 0.000 1.175 95 A CA 1.804 53.849 52.037 0.013 0.000 0.628 95 A CB -0.584 18.416 19.000 -0.000 0.000 0.814 95 A HN 0.760 nan 8.150 nan 0.000 0.444 96 K N -0.168 120.083 120.400 -0.247 0.000 2.103 96 K HA -0.145 4.168 4.320 -0.012 0.000 0.207 96 K C 2.019 178.606 176.600 -0.021 0.000 1.048 96 K CA 1.605 57.703 56.287 -0.316 0.000 0.930 96 K CB -0.136 32.036 32.500 -0.547 0.000 0.716 96 K HN 0.444 nan 8.250 nan 0.000 0.444 97 K N 0.561 120.926 120.400 -0.058 0.000 2.062 97 K HA -0.049 4.264 4.320 -0.012 0.000 0.205 97 K C 2.146 178.682 176.600 -0.106 0.000 1.051 97 K CA 1.038 57.328 56.287 0.004 0.000 0.941 97 K CB -0.101 32.440 32.500 0.068 0.000 0.719 97 K HN 0.123 nan 8.250 nan 0.000 0.440 98 I N 0.674 120.984 120.570 -0.435 0.000 2.142 98 I HA -0.249 3.914 4.170 -0.012 0.000 0.240 98 I C 2.391 178.368 176.117 -0.233 0.000 1.078 98 I CA 0.959 61.822 61.300 -0.728 0.000 1.343 98 I CB -0.323 36.995 38.000 -1.137 0.000 1.046 98 I HN -0.049 nan 8.210 nan 0.000 0.405 99 V N 0.049 119.989 119.914 0.044 0.000 2.759 99 V HA -0.195 3.917 4.120 -0.012 0.000 0.256 99 V C 2.143 178.342 176.094 0.176 0.000 1.080 99 V CA 2.029 64.439 62.300 0.184 0.000 1.101 99 V CB -0.105 31.974 31.823 0.427 0.000 0.698 99 V HN 0.375 nan 8.190 nan 0.000 0.477 100 S N -0.676 115.129 115.700 0.174 0.000 2.558 100 S HA -0.040 4.423 4.470 -0.012 0.000 0.217 100 S C 1.373 176.037 174.600 0.106 0.000 0.975 100 S CA 0.671 58.966 58.200 0.159 0.000 0.912 100 S CB -0.129 63.183 63.200 0.186 0.000 0.776 100 S HN 0.734 nan 8.310 nan 0.000 0.526 101 D N 0.998 121.451 120.400 0.088 0.000 2.384 101 D HA 0.053 4.686 4.640 -0.012 0.000 0.222 101 D C 1.485 177.815 176.300 0.050 0.000 0.976 101 D CA 1.157 55.212 54.000 0.091 0.000 0.915 101 D CB -0.182 40.699 40.800 0.135 0.000 0.896 101 D HN 0.453 nan 8.370 nan 0.000 0.523 102 G N 0.062 108.892 108.800 0.049 0.000 2.307 102 G HA2 -0.290 3.662 3.960 -0.012 0.000 0.210 102 G HA3 -0.290 3.662 3.960 -0.012 0.000 0.210 102 G C 0.933 175.856 174.900 0.038 0.000 1.005 102 G CA 0.177 45.300 45.100 0.038 0.000 0.634 102 G HN 0.408 nan 8.290 nan 0.000 0.496 103 N N 1.220 119.934 118.700 0.024 0.000 2.270 103 N HA 0.331 5.064 4.740 -0.012 0.000 0.198 103 N C 1.583 177.120 175.510 0.045 0.000 1.117 103 N CA 1.357 54.424 53.050 0.028 0.000 0.845 103 N CB 0.192 38.675 38.487 -0.006 0.000 0.980 103 N HN 1.214 nan 8.380 nan 0.000 0.486 104 G N 1.788 110.621 108.800 0.054 0.000 2.582 104 G HA2 -0.345 3.607 3.960 -0.012 0.000 0.288 104 G HA3 -0.345 3.607 3.960 -0.012 0.000 0.288 104 G C 0.597 175.388 174.900 -0.183 0.000 1.247 104 G CA 0.306 45.434 45.100 0.047 0.000 0.972 104 G HN 0.298 nan 8.290 nan 0.000 0.557 105 M N 1.539 120.757 119.600 -0.636 0.000 2.659 105 M HA 0.023 4.496 4.480 -0.012 0.000 0.243 105 M C 1.974 178.179 176.300 -0.160 0.000 1.111 105 M CA 0.505 55.290 55.300 -0.858 0.000 1.070 105 M CB -0.369 30.741 32.600 -2.484 0.000 1.525 105 M HN 0.467 nan 8.290 nan 0.000 0.517 106 N N 0.994 119.751 118.700 0.096 0.000 2.520 106 N HA -0.062 4.671 4.740 -0.012 0.000 0.185 106 N C 1.600 177.197 175.510 0.145 0.000 1.068 106 N CA 0.978 54.211 53.050 0.306 0.000 0.911 106 N CB -0.029 38.600 38.487 0.237 0.000 0.961 106 N HN 0.347 nan 8.380 nan 0.000 0.446 107 A N 0.119 122.927 122.820 -0.019 0.000 2.070 107 A HA -0.101 4.212 4.320 -0.012 0.000 0.220 107 A C 0.617 178.038 177.584 -0.272 0.000 1.159 107 A CA 0.522 52.412 52.037 -0.245 0.000 0.656 107 A CB -0.188 18.468 19.000 -0.574 0.000 0.800 107 A HN 0.280 nan 8.150 nan 0.000 0.453 108 W N -0.298 121.009 121.300 0.011 0.000 2.283 108 W HA 0.357 5.010 4.660 -0.012 0.000 0.317 108 W C 1.040 177.635 176.519 0.127 0.000 1.042 108 W CA -0.821 56.557 57.345 0.055 0.000 1.348 108 W CB 1.231 30.701 29.460 0.017 0.000 1.216 108 W HN 0.018 nan 8.180 nan 0.000 0.404 109 V N 4.814 124.875 119.914 0.245 0.000 2.392 109 V HA -0.308 3.805 4.120 -0.012 0.000 0.249 109 V C 1.991 178.177 176.094 0.153 0.000 1.059 109 V CA 3.012 65.412 62.300 0.167 0.000 1.051 109 V CB -0.297 31.587 31.823 0.102 0.000 0.658 109 V HN 0.606 nan 8.190 nan 0.000 0.455 110 A N -1.388 121.547 122.820 0.191 0.000 1.969 110 A HA -0.221 4.091 4.320 -0.012 0.000 0.218 110 A C 1.900 179.560 177.584 0.127 0.000 1.169 110 A CA 1.626 53.741 52.037 0.130 0.000 0.635 110 A CB -0.920 18.183 19.000 0.172 0.000 0.810 110 A HN 0.865 nan 8.150 nan 0.000 0.445 111 W N 0.599 121.935 121.300 0.059 0.000 2.379 111 W HA -0.124 4.528 4.660 -0.013 0.000 0.307 111 W C 2.360 178.883 176.519 0.006 0.000 1.200 111 W CA 1.855 59.198 57.345 -0.003 0.000 1.297 111 W CB -0.250 29.165 29.460 -0.075 0.000 1.140 111 W HN 0.255 nan 8.180 nan 0.000 0.507 112 R N 0.153 120.670 120.500 0.030 0.000 2.091 112 R HA -0.190 4.143 4.340 -0.012 0.000 0.238 112 R C 1.792 177.942 176.300 -0.249 0.000 1.136 112 R CA 1.939 57.934 56.100 -0.174 0.000 0.959 112 R CB -0.546 29.810 30.300 0.093 0.000 0.856 112 R HN 0.186 nan 8.270 nan 0.000 0.437 113 N N -0.121 118.492 118.700 -0.145 0.000 2.416 113 N HA -0.034 4.699 4.740 -0.012 0.000 0.177 113 N C 0.886 176.269 175.510 -0.212 0.000 1.036 113 N CA 0.875 53.832 53.050 -0.154 0.000 0.901 113 N CB 0.299 38.726 38.487 -0.100 0.000 0.976 113 N HN 0.298 nan 8.380 nan 0.000 0.444 114 R N -1.655 118.693 120.500 -0.253 0.000 2.517 114 R HA 0.333 4.666 4.340 -0.012 0.000 0.265 114 R C 0.946 177.134 176.300 -0.187 0.000 0.921 114 R CA 0.008 55.929 56.100 -0.298 0.000 1.054 114 R CB 0.444 30.399 30.300 -0.574 0.000 1.340 114 R HN 0.100 nan 8.270 nan 0.000 0.551 115 c N 0.637 119.064 118.600 -0.288 0.000 2.478 115 c HA 0.187 4.750 4.570 -0.012 0.000 0.397 115 c C 1.024 174.846 174.090 -0.447 0.000 1.360 115 c CA -0.437 55.737 56.329 -0.259 0.000 2.191 115 c CB 0.084 42.443 42.510 -0.253 0.000 2.654 115 c HN 0.274 nan 8.230 nan 0.000 0.548 116 K N 1.321 121.142 120.400 -0.964 0.000 2.504 116 K HA 0.269 4.582 4.320 -0.012 0.000 0.278 116 K C 1.116 177.511 176.600 -0.342 0.000 1.025 116 K CA 1.289 57.051 56.287 -0.873 0.000 1.093 116 K CB -0.223 31.603 32.500 -1.124 0.000 0.873 116 K HN 0.670 nan 8.250 nan 0.000 0.483 117 G N 2.576 111.279 108.800 -0.162 0.000 2.155 117 G HA2 -0.296 3.657 3.960 -0.012 0.000 0.257 117 G HA3 -0.296 3.657 3.960 -0.012 0.000 0.257 117 G C 0.121 174.998 174.900 -0.039 0.000 0.983 117 G CA 0.776 45.834 45.100 -0.070 0.000 0.676 117 G HN 0.857 nan 8.290 nan 0.000 0.528 118 T N -2.893 111.649 114.554 -0.020 0.000 2.937 118 T HA 0.562 4.905 4.350 -0.012 0.000 0.283 118 T C -0.168 174.577 174.700 0.075 0.000 1.012 118 T CA 0.094 62.211 62.100 0.029 0.000 0.997 118 T CB 2.153 71.058 68.868 0.061 0.000 1.136 118 T HN 0.079 nan 8.240 nan 0.000 0.551 119 D N 1.132 121.577 120.400 0.074 0.000 2.498 119 D HA 0.181 4.814 4.640 -0.012 0.000 0.229 119 D C 1.599 177.983 176.300 0.139 0.000 1.188 119 D CA -0.266 53.779 54.000 0.077 0.000 1.028 119 D CB -0.211 40.608 40.800 0.030 0.000 1.087 119 D HN 0.529 nan 8.370 nan 0.000 0.510 120 V N 1.151 121.193 119.914 0.214 0.000 2.913 120 V HA -0.231 3.882 4.120 -0.012 0.000 0.260 120 V C 1.752 178.039 176.094 0.322 0.000 1.098 120 V CA 1.137 63.662 62.300 0.375 0.000 1.121 120 V CB -0.773 31.246 31.823 0.327 0.000 0.714 120 V HN 0.288 nan 8.190 nan 0.000 0.487 121 Q N 1.769 121.676 119.800 0.179 0.000 2.234 121 Q HA 0.014 4.347 4.340 -0.012 0.000 0.206 121 Q C 2.394 178.447 176.000 0.087 0.000 0.980 121 Q CA 2.033 57.913 55.803 0.129 0.000 0.869 121 Q CB -0.842 27.944 28.738 0.080 0.000 0.912 121 Q HN 0.761 nan 8.270 nan 0.000 0.436 122 A N -0.413 122.413 122.820 0.009 0.000 2.024 122 A HA -0.177 4.136 4.320 -0.012 0.000 0.220 122 A C 1.424 178.904 177.584 -0.173 0.000 1.164 122 A CA 1.080 53.036 52.037 -0.136 0.000 0.643 122 A CB -0.944 17.891 19.000 -0.276 0.000 0.806 122 A HN 0.589 nan 8.150 nan 0.000 0.451 123 W N 0.041 121.379 121.300 0.064 0.000 2.525 123 W HA 0.050 4.702 4.660 -0.014 0.000 0.259 123 W C 1.661 178.211 176.519 0.053 0.000 1.253 123 W CA 0.922 58.308 57.345 0.069 0.000 1.262 123 W CB -0.124 29.387 29.460 0.085 0.000 1.122 123 W HN 0.516 nan 8.180 nan 0.000 0.607 124 I N -2.359 118.339 120.570 0.214 0.000 4.154 124 I HA 0.312 4.475 4.170 -0.012 0.000 0.334 124 I C 1.093 177.256 176.117 0.077 0.000 1.371 124 I CA -0.592 60.791 61.300 0.139 0.000 1.110 124 I CB -0.365 37.712 38.000 0.127 0.000 1.085 124 I HN -0.312 nan 8.210 nan 0.000 0.398 125 R N 2.379 122.908 120.500 0.050 0.000 2.570 125 R HA 0.246 4.579 4.340 -0.012 0.000 0.277 125 R C 1.240 177.549 176.300 0.016 0.000 1.039 125 R CA 1.501 57.612 56.100 0.018 0.000 1.065 125 R CB 0.301 30.593 30.300 -0.013 0.000 0.964 125 R HN 0.582 nan 8.270 nan 0.000 0.428 126 G N 2.671 111.479 108.800 0.014 0.000 2.205 126 G HA2 -0.299 3.654 3.960 -0.012 0.000 0.261 126 G HA3 -0.299 3.654 3.960 -0.012 0.000 0.261 126 G C 0.020 174.930 174.900 0.017 0.000 0.980 126 G CA 0.175 45.282 45.100 0.012 0.000 0.632 126 G HN 0.679 nan 8.290 nan 0.000 0.533 127 c N 0.480 119.095 118.600 0.024 0.000 2.466 127 c HA 0.681 5.244 4.570 -0.012 0.000 0.379 127 c C 1.091 175.193 174.090 0.020 0.000 1.251 127 c CA -0.735 55.608 56.329 0.023 0.000 2.263 127 c CB 1.031 43.559 42.510 0.030 0.000 2.511 127 c HN 0.560 nan 8.230 nan 0.000 0.573 128 R N 2.376 122.885 120.500 0.015 0.000 2.235 128 R HA 0.604 4.937 4.340 -0.012 0.000 0.338 128 R C -0.887 175.421 176.300 0.013 0.000 1.087 128 R CA 0.016 56.124 56.100 0.013 0.000 0.948 128 R CB -0.088 30.218 30.300 0.010 0.000 1.099 128 R HN 0.722 nan 8.270 nan 0.000 0.483 129 L N 0.000 121.232 121.223 0.015 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.849 54.840 0.015 0.000 0.813 129 L CB 0.000 42.072 42.059 0.022 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502