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 1jef_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVYGRcELAA AMKRLGLDNY RGYSLGNWVc AAKFESNFNT HATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSKNLcNIPc SALLSSDITA SVNcAKKIAS DATA SEQUENCE GGNGMNAWVA WRNRcKGTDV HAWIRGcRL 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 0.000 176.561 176.600 -0.065 0.000 0.988 1 K CA 0.000 56.188 56.287 -0.165 0.000 0.838 1 K CB 0.000 32.384 32.500 -0.194 0.000 1.064 2 V N 4.296 124.193 119.914 -0.028 0.000 2.357 2 V HA 0.363 4.479 4.120 -0.007 0.000 0.284 2 V C -0.808 175.319 176.094 0.055 0.000 1.018 2 V CA -0.653 61.699 62.300 0.086 0.000 0.841 2 V CB 0.637 32.513 31.823 0.088 0.000 0.991 2 V HN 0.596 nan 8.190 nan 0.000 0.437 3 Y N 2.568 122.877 120.300 0.014 0.000 2.336 3 Y HA 0.514 5.061 4.550 -0.006 0.000 0.331 3 Y C 1.248 177.038 175.900 -0.183 0.000 1.211 3 Y CA 0.709 58.747 58.100 -0.103 0.000 1.346 3 Y CB 0.987 39.332 38.460 -0.192 0.000 1.271 3 Y HN 0.719 nan 8.280 nan 0.000 0.538 4 G N 2.115 110.879 108.800 -0.060 0.000 2.572 4 G HA2 0.125 4.081 3.960 -0.007 0.000 0.261 4 G HA3 0.125 4.081 3.960 -0.007 0.000 0.261 4 G C 0.838 175.531 174.900 -0.345 0.000 1.197 4 G CA -0.558 44.474 45.100 -0.113 0.000 0.870 4 G HN 0.833 nan 8.290 nan 0.000 0.548 5 R N -0.103 120.201 120.500 -0.327 0.000 2.070 5 R HA -0.111 4.225 4.340 -0.007 0.000 0.233 5 R C 2.326 178.522 176.300 -0.172 0.000 1.137 5 R CA 2.036 57.917 56.100 -0.366 0.000 0.945 5 R CB -0.636 29.716 30.300 0.086 0.000 0.845 5 R HN 0.530 nan 8.270 nan 0.000 0.430 6 c N 0.661 119.223 118.600 -0.064 0.000 2.457 6 c HA -0.005 4.561 4.570 -0.007 0.000 0.278 6 c C 2.532 176.603 174.090 -0.032 0.000 1.309 6 c CA 0.638 56.953 56.329 -0.024 0.000 1.735 6 c CB -0.686 41.822 42.510 -0.002 0.000 1.992 6 c HN 0.648 nan 8.230 nan 0.000 0.493 7 E N 0.604 120.785 120.200 -0.032 0.000 2.085 7 E HA -0.258 4.089 4.350 -0.007 0.000 0.194 7 E C 2.032 178.673 176.600 0.070 0.000 0.994 7 E CA 1.238 57.656 56.400 0.029 0.000 0.801 7 E CB -0.172 29.548 29.700 0.035 0.000 0.743 7 E HN 0.518 nan 8.360 nan 0.000 0.453 8 L N 0.740 121.942 121.223 -0.035 0.000 2.056 8 L HA -0.027 4.309 4.340 -0.007 0.000 0.207 8 L C 2.296 179.067 176.870 -0.165 0.000 1.078 8 L CA 2.051 56.761 54.840 -0.217 0.000 0.749 8 L CB -0.694 41.096 42.059 -0.449 0.000 0.901 8 L HN 0.166 nan 8.230 nan 0.000 0.433 9 A N -0.378 122.381 122.820 -0.101 0.000 1.917 9 A HA -0.184 4.132 4.320 -0.007 0.000 0.219 9 A C 2.432 179.991 177.584 -0.041 0.000 1.182 9 A CA 2.049 54.062 52.037 -0.040 0.000 0.633 9 A CB -1.158 17.851 19.000 0.014 0.000 0.819 9 A HN 0.585 nan 8.150 nan 0.000 0.448 10 A N -0.390 122.411 122.820 -0.033 0.000 1.897 10 A HA 0.256 4.572 4.320 -0.007 0.000 0.215 10 A C 2.516 180.076 177.584 -0.040 0.000 1.181 10 A CA 1.842 53.864 52.037 -0.025 0.000 0.620 10 A CB -1.027 17.968 19.000 -0.008 0.000 0.821 10 A HN 1.068 nan 8.150 nan 0.000 0.443 11 A N -0.426 122.368 122.820 -0.044 0.000 1.908 11 A HA -0.161 4.155 4.320 -0.007 0.000 0.218 11 A C 2.261 179.772 177.584 -0.123 0.000 1.181 11 A CA 1.933 53.932 52.037 -0.064 0.000 0.627 11 A CB -0.542 18.416 19.000 -0.069 0.000 0.818 11 A HN 0.534 nan 8.150 nan 0.000 0.445 12 M N -1.420 118.087 119.600 -0.154 0.000 2.254 12 M HA -0.087 4.389 4.480 -0.007 0.000 0.265 12 M C 2.197 178.393 176.300 -0.174 0.000 1.066 12 M CA 1.753 56.934 55.300 -0.199 0.000 1.123 12 M CB -0.147 32.331 32.600 -0.202 0.000 1.388 12 M HN 0.362 nan 8.290 nan 0.000 0.425 13 K N 0.973 121.308 120.400 -0.107 0.000 2.057 13 K HA -0.093 4.223 4.320 -0.007 0.000 0.207 13 K C 1.738 178.292 176.600 -0.077 0.000 1.049 13 K CA 1.600 57.842 56.287 -0.076 0.000 0.931 13 K CB -0.092 32.385 32.500 -0.040 0.000 0.714 13 K HN 0.172 nan 8.250 nan 0.000 0.440 14 R N -0.155 120.301 120.500 -0.072 0.000 2.280 14 R HA 0.053 4.389 4.340 -0.007 0.000 0.207 14 R C 1.239 177.490 176.300 -0.082 0.000 1.043 14 R CA 0.735 56.797 56.100 -0.062 0.000 1.006 14 R CB -0.065 30.206 30.300 -0.048 0.000 0.885 14 R HN 0.222 nan 8.270 nan 0.000 0.467 15 L N -0.518 120.633 121.223 -0.121 0.000 2.700 15 L HA 0.245 4.581 4.340 -0.007 0.000 0.234 15 L C 0.767 177.527 176.870 -0.184 0.000 1.156 15 L CA 0.047 54.796 54.840 -0.150 0.000 0.946 15 L CB 0.728 42.676 42.059 -0.185 0.000 1.216 15 L HN 0.356 nan 8.230 nan 0.000 0.493 16 G N 0.075 108.784 108.800 -0.151 0.000 2.132 16 G HA2 -0.262 3.694 3.960 -0.007 0.000 0.228 16 G HA3 -0.262 3.694 3.960 -0.007 0.000 0.228 16 G C 0.624 175.415 174.900 -0.181 0.000 1.000 16 G CA 0.072 45.097 45.100 -0.125 0.000 0.693 16 G HN 0.308 nan 8.290 nan 0.000 0.515 17 L N -0.139 120.909 121.223 -0.293 0.000 2.446 17 L HA 0.194 4.530 4.340 -0.007 0.000 0.219 17 L C 1.098 177.892 176.870 -0.127 0.000 1.116 17 L CA 0.040 54.600 54.840 -0.466 0.000 0.844 17 L CB 0.075 41.583 42.059 -0.920 0.000 0.970 17 L HN 0.171 nan 8.230 nan 0.000 0.457 18 D N 1.293 121.685 120.400 -0.014 0.000 2.363 18 D HA -0.002 4.634 4.640 -0.007 0.000 0.263 18 D C 0.279 176.662 176.300 0.138 0.000 1.258 18 D CA 0.489 54.547 54.000 0.097 0.000 0.907 18 D CB 0.048 40.878 40.800 0.050 0.000 1.107 18 D HN 0.120 nan 8.370 nan 0.000 0.495 19 N N 1.949 120.783 118.700 0.223 0.000 2.829 19 N HA -0.303 4.433 4.740 -0.007 0.000 0.250 19 N C -0.832 174.795 175.510 0.195 0.000 1.090 19 N CA 0.155 53.321 53.050 0.194 0.000 0.781 19 N CB -1.479 37.064 38.487 0.093 0.000 1.124 19 N HN 0.452 nan 8.380 nan 0.000 0.559 20 Y N 1.901 122.318 120.300 0.195 0.000 2.569 20 Y HA 0.085 4.631 4.550 -0.007 0.000 0.332 20 Y C 1.176 177.258 175.900 0.304 0.000 1.120 20 Y CA 0.434 58.641 58.100 0.178 0.000 1.416 20 Y CB 0.229 38.739 38.460 0.083 0.000 1.210 20 Y HN 0.086 nan 8.280 nan 0.000 0.528 21 R N 4.153 124.411 120.500 -0.402 0.000 3.627 21 R HA -0.266 4.070 4.340 -0.007 0.000 0.281 21 R C 1.082 177.261 176.300 -0.201 0.000 1.140 21 R CA 0.928 56.874 56.100 -0.257 0.000 0.761 21 R CB -1.740 28.476 30.300 -0.141 0.000 1.181 21 R HN 1.329 nan 8.270 nan 0.000 0.472 22 G N -1.270 107.451 108.800 -0.132 0.000 2.317 22 G HA2 -0.370 3.586 3.960 -0.007 0.000 0.227 22 G HA3 -0.370 3.586 3.960 -0.007 0.000 0.227 22 G C -0.091 174.753 174.900 -0.094 0.000 1.042 22 G CA 0.227 45.221 45.100 -0.177 0.000 0.623 22 G HN 0.317 nan 8.290 nan 0.000 0.509 23 Y N 3.502 123.866 120.300 0.105 0.000 2.650 23 Y HA 0.428 4.973 4.550 -0.008 0.000 0.342 23 Y C 1.546 177.572 175.900 0.210 0.000 1.110 23 Y CA 0.008 58.179 58.100 0.117 0.000 1.438 23 Y CB 0.330 38.793 38.460 0.006 0.000 1.181 23 Y HN 0.473 nan 8.280 nan 0.000 0.526 24 S N 3.147 119.029 115.700 0.303 0.000 2.576 24 S HA -0.001 4.465 4.470 -0.007 0.000 0.272 24 S C 1.352 176.147 174.600 0.325 0.000 1.352 24 S CA -0.772 57.576 58.200 0.247 0.000 1.021 24 S CB 0.659 63.950 63.200 0.152 0.000 0.887 24 S HN 0.864 nan 8.310 nan 0.000 0.542 25 L N 1.868 123.259 121.223 0.279 0.000 2.021 25 L HA -0.128 4.208 4.340 -0.007 0.000 0.215 25 L C 2.676 179.732 176.870 0.311 0.000 1.074 25 L CA 2.036 57.067 54.840 0.319 0.000 0.760 25 L CB -1.384 40.772 42.059 0.162 0.000 0.889 25 L HN 1.055 nan 8.230 nan 0.000 0.433 26 G N -0.726 108.235 108.800 0.267 0.000 2.479 26 G HA2 -0.299 3.657 3.960 -0.007 0.000 0.220 26 G HA3 -0.299 3.657 3.960 -0.007 0.000 0.220 26 G C 1.330 176.353 174.900 0.204 0.000 1.115 26 G CA 0.666 45.951 45.100 0.308 0.000 0.757 26 G HN 0.418 nan 8.290 nan 0.000 0.560 27 N N 0.105 118.892 118.700 0.144 0.000 2.166 27 N HA -0.114 4.622 4.740 -0.007 0.000 0.186 27 N C 1.885 177.221 175.510 -0.289 0.000 1.019 27 N CA 1.233 54.276 53.050 -0.013 0.000 0.856 27 N CB -0.247 38.079 38.487 -0.267 0.000 0.993 27 N HN 0.626 nan 8.380 nan 0.000 0.426 28 W N 0.674 121.886 121.300 -0.148 0.000 2.523 28 W HA 0.077 4.735 4.660 -0.004 0.000 0.278 28 W C 2.280 178.668 176.519 -0.219 0.000 1.236 28 W CA -0.189 56.978 57.345 -0.297 0.000 1.306 28 W CB -0.617 28.674 29.460 -0.282 0.000 1.101 28 W HN -0.210 nan 8.180 nan 0.000 0.577 29 V N -0.339 119.618 119.914 0.073 0.000 2.307 29 V HA -0.317 3.799 4.120 -0.007 0.000 0.245 29 V C 2.177 178.151 176.094 -0.200 0.000 1.045 29 V CA 1.778 64.110 62.300 0.052 0.000 1.024 29 V CB -1.147 30.772 31.823 0.160 0.000 0.651 29 V HN 0.396 nan 8.190 nan 0.000 0.449 30 c N 0.459 118.746 118.600 -0.521 0.000 2.429 30 c HA -0.109 4.457 4.570 -0.007 0.000 0.277 30 c C 3.096 176.983 174.090 -0.339 0.000 1.262 30 c CA 0.883 56.631 56.329 -0.968 0.000 1.733 30 c CB -1.218 40.782 42.510 -0.849 0.000 2.010 30 c HN 0.584 nan 8.230 nan 0.000 0.483 31 A N 0.284 123.019 122.820 -0.140 0.000 1.908 31 A HA 0.057 4.373 4.320 -0.007 0.000 0.218 31 A C 2.452 179.948 177.584 -0.147 0.000 1.181 31 A CA 2.318 54.287 52.037 -0.113 0.000 0.627 31 A CB -1.117 17.617 19.000 -0.444 0.000 0.818 31 A HN 0.851 nan 8.150 nan 0.000 0.445 32 A N -0.746 121.987 122.820 -0.145 0.000 1.968 32 A HA -0.086 4.230 4.320 -0.007 0.000 0.217 32 A C 2.155 179.597 177.584 -0.237 0.000 1.169 32 A CA 1.729 53.724 52.037 -0.069 0.000 0.638 32 A CB -0.359 18.699 19.000 0.098 0.000 0.812 32 A HN 0.399 nan 8.150 nan 0.000 0.446 33 K N -0.738 119.354 120.400 -0.513 0.000 2.002 33 K HA -0.115 4.201 4.320 -0.007 0.000 0.209 33 K C 1.458 177.621 176.600 -0.729 0.000 1.048 33 K CA 1.607 57.254 56.287 -1.067 0.000 0.930 33 K CB -0.401 31.360 32.500 -1.231 0.000 0.714 33 K HN 0.434 nan 8.250 nan 0.000 0.438 34 F N 1.448 121.209 119.950 -0.314 0.000 2.615 34 F HA 0.018 4.543 4.527 -0.002 0.000 0.297 34 F C 2.348 178.091 175.800 -0.095 0.000 1.124 34 F CA 0.524 58.421 58.000 -0.171 0.000 1.451 34 F CB 0.162 39.085 39.000 -0.128 0.000 1.103 34 F HN 0.067 nan 8.300 nan 0.000 0.569 35 E N -0.462 119.769 120.200 0.052 0.000 2.086 35 E HA -0.046 4.300 4.350 -0.007 0.000 0.190 35 E C 1.923 178.543 176.600 0.033 0.000 0.975 35 E CA 1.529 57.980 56.400 0.085 0.000 0.813 35 E CB -0.147 29.631 29.700 0.130 0.000 0.768 35 E HN 0.385 nan 8.360 nan 0.000 0.457 36 S N -1.139 114.538 115.700 -0.038 0.000 2.817 36 S HA 0.080 4.546 4.470 -0.007 0.000 0.262 36 S C 0.454 175.004 174.600 -0.082 0.000 1.051 36 S CA 0.074 58.261 58.200 -0.021 0.000 1.185 36 S CB -0.072 63.150 63.200 0.036 0.000 1.152 36 S HN 0.256 nan 8.310 nan 0.000 0.653 37 N N 1.001 119.553 118.700 -0.247 0.000 2.740 37 N HA -0.214 4.522 4.740 -0.007 0.000 0.248 37 N C -0.831 174.541 175.510 -0.230 0.000 1.062 37 N CA 0.728 53.551 53.050 -0.378 0.000 0.704 37 N CB -1.261 37.113 38.487 -0.189 0.000 0.968 37 N HN 0.493 nan 8.380 nan 0.000 0.547 38 F N -2.778 117.158 119.950 -0.024 0.000 3.034 38 F HA -0.237 4.287 4.527 -0.006 0.000 0.286 38 F C 0.641 176.480 175.800 0.066 0.000 0.804 38 F CA 0.795 58.805 58.000 0.017 0.000 1.161 38 F CB -2.180 36.855 39.000 0.059 0.000 1.317 38 F HN 0.337 nan 8.300 nan 0.000 0.453 39 N N 0.853 119.660 118.700 0.177 0.000 2.437 39 N HA 0.246 4.983 4.740 -0.007 0.000 0.259 39 N C 1.224 176.794 175.510 0.100 0.000 0.983 39 N CA 0.631 53.757 53.050 0.127 0.000 0.937 39 N CB 1.323 39.866 38.487 0.093 0.000 1.122 39 N HN 0.220 nan 8.380 nan 0.000 0.499 40 T N 0.335 114.919 114.554 0.049 0.000 2.929 40 T HA -0.087 4.259 4.350 -0.007 0.000 0.271 40 T C 1.008 175.761 174.700 0.088 0.000 1.085 40 T CA 1.257 63.376 62.100 0.031 0.000 1.125 40 T CB -0.423 68.436 68.868 -0.015 0.000 0.874 40 T HN 0.642 nan 8.240 nan 0.000 0.494 41 H N 0.820 119.957 119.070 0.111 0.000 2.539 41 H HA 0.608 5.160 4.556 -0.007 0.000 0.269 41 H C 1.314 176.693 175.328 0.085 0.000 0.980 41 H CA -0.482 55.625 56.048 0.098 0.000 1.152 41 H CB 0.086 29.895 29.762 0.078 0.000 1.407 41 H HN 0.500 nan 8.280 nan 0.000 0.564 42 A N 1.863 124.790 122.820 0.179 0.000 2.540 42 A HA 0.227 4.543 4.320 -0.007 0.000 0.239 42 A C 0.629 178.259 177.584 0.076 0.000 1.061 42 A CA 0.437 52.540 52.037 0.109 0.000 0.758 42 A CB -0.105 18.944 19.000 0.083 0.000 0.991 42 A HN 0.396 nan 8.150 nan 0.000 0.502 43 T N 0.498 115.058 114.554 0.010 0.000 2.933 43 T HA 0.663 5.009 4.350 -0.007 0.000 0.305 43 T C -0.975 173.665 174.700 -0.100 0.000 1.092 43 T CA -1.062 60.974 62.100 -0.107 0.000 1.008 43 T CB 1.513 70.284 68.868 -0.162 0.000 1.102 43 T HN 0.574 nan 8.240 nan 0.000 0.469 44 N N 1.335 119.953 118.700 -0.138 0.000 2.310 44 N HA 0.355 5.091 4.740 -0.007 0.000 0.292 44 N C -1.192 174.256 175.510 -0.103 0.000 1.049 44 N CA -0.687 52.316 53.050 -0.079 0.000 0.849 44 N CB 3.274 41.745 38.487 -0.028 0.000 1.532 44 N HN 0.600 nan 8.380 nan 0.000 0.479 45 R N 1.748 122.204 120.500 -0.073 0.000 2.428 45 R HA 0.357 4.693 4.340 -0.007 0.000 0.294 45 R C -0.657 175.628 176.300 -0.025 0.000 1.000 45 R CA -0.455 55.608 56.100 -0.061 0.000 0.960 45 R CB 0.748 31.020 30.300 -0.047 0.000 1.076 45 R HN 0.525 nan 8.270 nan 0.000 0.475 46 N N 0.691 119.385 118.700 -0.011 0.000 2.443 46 N HA 0.094 4.830 4.740 -0.007 0.000 0.293 46 N C 0.599 176.114 175.510 0.008 0.000 1.159 46 N CA -0.256 52.797 53.050 0.006 0.000 0.904 46 N CB 1.946 40.446 38.487 0.022 0.000 1.214 46 N HN 0.642 nan 8.380 nan 0.000 0.513 47 T N -2.967 111.593 114.554 0.011 0.000 3.035 47 T HA -0.141 4.205 4.350 -0.007 0.000 0.268 47 T C 0.831 175.536 174.700 0.009 0.000 1.109 47 T CA 0.835 62.940 62.100 0.008 0.000 1.119 47 T CB -0.229 68.644 68.868 0.009 0.000 0.900 47 T HN 0.561 nan 8.240 nan 0.000 0.503 48 D N 1.003 121.410 120.400 0.013 0.000 2.363 48 D HA 0.211 4.847 4.640 -0.007 0.000 0.226 48 D C 1.674 177.977 176.300 0.004 0.000 1.020 48 D CA 0.646 54.652 54.000 0.009 0.000 0.892 48 D CB -0.725 40.085 40.800 0.016 0.000 0.900 48 D HN 0.587 nan 8.370 nan 0.000 0.531 49 G N -0.205 108.600 108.800 0.007 0.000 2.213 49 G HA2 -0.247 3.709 3.960 -0.007 0.000 0.226 49 G HA3 -0.247 3.709 3.960 -0.007 0.000 0.226 49 G C 0.398 175.308 174.900 0.017 0.000 0.992 49 G CA 0.268 45.372 45.100 0.007 0.000 0.632 49 G HN 0.814 nan 8.290 nan 0.000 0.511 50 S N -0.214 115.501 115.700 0.024 0.000 2.652 50 S HA 0.800 5.266 4.470 -0.007 0.000 0.270 50 S C -0.096 174.526 174.600 0.036 0.000 1.243 50 S CA 0.556 58.785 58.200 0.049 0.000 0.999 50 S CB 2.255 65.491 63.200 0.060 0.000 0.973 50 S HN 0.646 nan 8.310 nan 0.000 0.544 51 T N 1.406 115.989 114.554 0.049 0.000 2.900 51 T HA 0.472 4.818 4.350 -0.007 0.000 0.295 51 T C -1.613 173.023 174.700 -0.106 0.000 1.044 51 T CA -0.730 61.300 62.100 -0.117 0.000 0.995 51 T CB 1.400 70.087 68.868 -0.302 0.000 1.072 51 T HN 0.632 nan 8.240 nan 0.000 0.473 52 D N 1.621 121.922 120.400 -0.165 0.000 2.232 52 D HA 0.376 5.012 4.640 -0.007 0.000 0.242 52 D C -0.938 175.274 176.300 -0.146 0.000 1.093 52 D CA 0.016 54.000 54.000 -0.026 0.000 0.845 52 D CB 0.974 41.790 40.800 0.027 0.000 1.124 52 D HN 0.417 nan 8.370 nan 0.000 0.467 53 Y N 0.544 120.911 120.300 0.112 0.000 2.364 53 Y HA 0.510 5.056 4.550 -0.006 0.000 0.340 53 Y C 1.171 177.140 175.900 0.115 0.000 0.975 53 Y CA -0.264 57.900 58.100 0.107 0.000 1.089 53 Y CB 2.115 40.635 38.460 0.101 0.000 1.192 53 Y HN 0.644 nan 8.280 nan 0.000 0.454 54 G N 1.993 110.950 108.800 0.261 0.000 2.660 54 G HA2 -0.286 3.670 3.960 -0.007 0.000 0.215 54 G HA3 -0.286 3.670 3.960 -0.007 0.000 0.215 54 G C 0.539 175.528 174.900 0.150 0.000 1.345 54 G CA -0.136 45.085 45.100 0.202 0.000 0.877 54 G HN 0.846 nan 8.290 nan 0.000 0.549 55 I N -0.255 120.384 120.570 0.115 0.000 2.454 55 I HA 0.054 4.220 4.170 -0.007 0.000 0.254 55 I C 1.922 178.091 176.117 0.087 0.000 1.156 55 I CA 1.415 62.767 61.300 0.086 0.000 1.433 55 I CB -0.141 37.884 38.000 0.041 0.000 1.082 55 I HN 0.370 nan 8.210 nan 0.000 0.432 56 L N 0.560 121.860 121.223 0.129 0.000 2.857 56 L HA 0.191 4.527 4.340 -0.007 0.000 0.249 56 L C 0.043 177.133 176.870 0.367 0.000 1.172 56 L CA -0.145 54.820 54.840 0.208 0.000 0.980 56 L CB 0.216 42.395 42.059 0.201 0.000 1.299 56 L HN 0.203 nan 8.230 nan 0.000 0.535 57 Q N 1.059 121.007 119.800 0.248 0.000 2.443 57 Q HA -0.187 4.149 4.340 -0.007 0.000 0.337 57 Q C -0.219 175.905 176.000 0.207 0.000 1.401 57 Q CA 0.992 56.924 55.803 0.215 0.000 0.943 57 Q CB -1.649 27.204 28.738 0.191 0.000 1.177 57 Q HN 0.499 nan 8.270 nan 0.000 0.394 58 I N 1.169 121.880 120.570 0.235 0.000 2.441 58 I HA 0.051 4.217 4.170 -0.007 0.000 0.287 58 I C 1.002 177.309 176.117 0.318 0.000 1.049 58 I CA -0.258 61.171 61.300 0.215 0.000 1.381 58 I CB 0.658 38.779 38.000 0.202 0.000 1.409 58 I HN 0.141 nan 8.210 nan 0.000 0.523 59 N N 3.336 122.257 118.700 0.369 0.000 2.514 59 N HA 0.046 4.782 4.740 -0.007 0.000 0.277 59 N C 0.956 176.684 175.510 0.363 0.000 1.126 59 N CA -0.142 53.121 53.050 0.356 0.000 0.978 59 N CB 1.074 39.761 38.487 0.332 0.000 1.106 59 N HN 0.570 nan 8.380 nan 0.000 0.461 60 S N 2.971 118.847 115.700 0.293 0.000 2.561 60 S HA -0.051 4.415 4.470 -0.007 0.000 0.225 60 S C 1.694 176.323 174.600 0.048 0.000 0.977 60 S CA 0.217 58.535 58.200 0.198 0.000 0.926 60 S CB -0.131 63.232 63.200 0.271 0.000 0.769 60 S HN 0.709 nan 8.310 nan 0.000 0.533 61 R N -0.405 120.100 120.500 0.008 0.000 2.093 61 R HA 0.067 4.403 4.340 -0.007 0.000 0.224 61 R C 1.367 177.403 176.300 -0.439 0.000 1.101 61 R CA 1.361 57.341 56.100 -0.200 0.000 0.979 61 R CB -0.132 30.064 30.300 -0.174 0.000 0.877 61 R HN 0.557 nan 8.270 nan 0.000 0.441 62 W N -1.816 119.282 121.300 -0.337 0.000 2.699 62 W HA 0.201 4.857 4.660 -0.006 0.000 0.265 62 W C 1.252 177.230 176.519 -0.902 0.000 1.210 62 W CA -0.259 56.624 57.345 -0.769 0.000 1.414 62 W CB -0.104 28.595 29.460 -1.268 0.000 1.043 62 W HN 0.051 nan 8.180 nan 0.000 0.599 63 W N -0.938 120.482 121.300 0.200 0.000 2.792 63 W HA 0.225 4.880 4.660 -0.008 0.000 0.262 63 W C 0.771 177.328 176.519 0.064 0.000 1.212 63 W CA 0.138 57.557 57.345 0.124 0.000 1.433 63 W CB -0.280 29.241 29.460 0.101 0.000 1.004 63 W HN -0.333 nan 8.180 nan 0.000 0.608 64 c N -0.504 118.212 118.600 0.194 0.000 3.044 64 c HA 0.638 5.204 4.570 -0.007 0.000 0.315 64 c C -0.539 173.560 174.090 0.014 0.000 1.320 64 c CA -1.123 55.261 56.329 0.091 0.000 1.582 64 c CB 1.219 43.772 42.510 0.072 0.000 2.039 64 c HN 0.128 nan 8.230 nan 0.000 0.466 65 N N 1.111 119.794 118.700 -0.029 0.000 2.417 65 N HA 0.374 5.110 4.740 -0.007 0.000 0.274 65 N C -0.353 175.111 175.510 -0.076 0.000 0.987 65 N CA -0.054 52.970 53.050 -0.043 0.000 0.912 65 N CB 1.525 39.989 38.487 -0.038 0.000 1.177 65 N HN 0.930 nan 8.380 nan 0.000 0.490 66 D N 1.760 122.126 120.400 -0.057 0.000 2.433 66 D HA 0.207 4.844 4.640 -0.007 0.000 0.211 66 D C 1.129 177.422 176.300 -0.012 0.000 1.114 66 D CA 0.395 54.355 54.000 -0.066 0.000 0.837 66 D CB -0.014 40.781 40.800 -0.008 0.000 0.984 66 D HN 0.689 nan 8.370 nan 0.000 0.505 67 G N 1.225 110.018 108.800 -0.011 0.000 2.268 67 G HA2 -0.359 3.597 3.960 -0.007 0.000 0.240 67 G HA3 -0.359 3.597 3.960 -0.007 0.000 0.240 67 G C 1.248 176.150 174.900 0.004 0.000 1.010 67 G CA 0.169 45.266 45.100 -0.006 0.000 0.618 67 G HN 0.419 nan 8.290 nan 0.000 0.516 68 R N 0.336 120.849 120.500 0.022 0.000 2.472 68 R HA 0.265 4.601 4.340 -0.007 0.000 0.279 68 R C -0.194 176.117 176.300 0.018 0.000 0.953 68 R CA 0.513 56.627 56.100 0.024 0.000 1.088 68 R CB 0.723 31.050 30.300 0.044 0.000 1.197 68 R HN 0.292 nan 8.270 nan 0.000 0.536 69 T N 3.864 118.423 114.554 0.009 0.000 2.756 69 T HA 0.249 4.595 4.350 -0.007 0.000 0.290 69 T C -2.390 172.285 174.700 -0.041 0.000 0.985 69 T CA -1.516 60.580 62.100 -0.006 0.000 0.955 69 T CB 1.714 70.586 68.868 0.007 0.000 0.930 69 T HN -0.007 nan 8.240 nan 0.000 0.451 70 P HA 0.193 nan 4.420 nan 0.000 0.263 70 P C 0.912 178.153 177.300 -0.099 0.000 1.195 70 P CA 0.362 63.426 63.100 -0.061 0.000 0.762 70 P CB 0.417 32.088 31.700 -0.047 0.000 0.799 71 G N 1.992 110.725 108.800 -0.112 0.000 2.160 71 G HA2 -0.270 3.686 3.960 -0.007 0.000 0.251 71 G HA3 -0.270 3.686 3.960 -0.007 0.000 0.251 71 G C 0.398 175.164 174.900 -0.223 0.000 1.008 71 G CA 0.234 45.236 45.100 -0.163 0.000 0.724 71 G HN 0.801 nan 8.290 nan 0.000 0.514 72 S N -0.597 114.995 115.700 -0.181 0.000 2.544 72 S HA 0.264 4.730 4.470 -0.007 0.000 0.290 72 S C 1.660 176.120 174.600 -0.233 0.000 1.276 72 S CA 0.875 58.951 58.200 -0.207 0.000 1.075 72 S CB 0.467 63.595 63.200 -0.120 0.000 0.849 72 S HN 0.459 nan 8.310 nan 0.000 0.494 73 K N 3.590 123.791 120.400 -0.331 0.000 2.365 73 K HA 0.109 4.425 4.320 -0.007 0.000 0.197 73 K C 0.851 177.345 176.600 -0.177 0.000 1.042 73 K CA 0.311 56.423 56.287 -0.290 0.000 0.987 73 K CB -0.215 32.025 32.500 -0.435 0.000 0.779 73 K HN 0.865 nan 8.250 nan 0.000 0.484 74 N N 1.187 119.802 118.700 -0.141 0.000 2.702 74 N HA -0.215 4.521 4.740 -0.007 0.000 0.255 74 N C 0.190 175.700 175.510 -0.000 0.000 0.983 74 N CA -0.432 52.590 53.050 -0.048 0.000 0.768 74 N CB -0.192 38.274 38.487 -0.035 0.000 0.918 74 N HN 0.028 nan 8.380 nan 0.000 0.540 75 L N -0.527 120.685 121.223 -0.017 0.000 2.353 75 L HA -0.107 4.229 4.340 -0.007 0.000 0.220 75 L C 2.118 179.125 176.870 0.229 0.000 1.133 75 L CA 1.139 56.027 54.840 0.079 0.000 0.798 75 L CB -0.796 41.255 42.059 -0.014 0.000 0.922 75 L HN 0.588 nan 8.230 nan 0.000 0.445 76 c N -0.493 118.278 118.600 0.285 0.000 2.697 76 c HA 0.183 4.749 4.570 -0.007 0.000 0.267 76 c C 1.005 175.170 174.090 0.124 0.000 1.278 76 c CA -0.683 55.786 56.329 0.234 0.000 1.708 76 c CB -1.264 41.398 42.510 0.253 0.000 1.860 76 c HN 0.623 nan 8.230 nan 0.000 0.589 77 N N 1.716 120.471 118.700 0.092 0.000 2.727 77 N HA -0.165 4.571 4.740 -0.007 0.000 0.251 77 N C -0.666 174.867 175.510 0.037 0.000 1.040 77 N CA 1.429 54.508 53.050 0.049 0.000 0.712 77 N CB -1.253 37.260 38.487 0.043 0.000 0.912 77 N HN 0.733 nan 8.380 nan 0.000 0.545 78 I N -4.029 116.563 120.570 0.037 0.000 2.802 78 I HA 0.598 4.764 4.170 -0.007 0.000 0.298 78 I C -2.814 173.297 176.117 -0.009 0.000 1.176 78 I CA -2.479 58.831 61.300 0.017 0.000 1.025 78 I CB 2.596 40.611 38.000 0.025 0.000 1.243 78 I HN -0.297 nan 8.210 nan 0.000 0.424 79 P HA 0.166 nan 4.420 nan 0.000 0.268 79 P C 0.388 177.618 177.300 -0.117 0.000 1.204 79 P CA -0.229 62.830 63.100 -0.068 0.000 0.768 79 P CB 0.722 32.389 31.700 -0.056 0.000 0.842 80 c N 1.251 119.712 118.600 -0.231 0.000 2.432 80 c HA -0.124 4.442 4.570 -0.007 0.000 0.280 80 c C 2.697 176.540 174.090 -0.412 0.000 1.353 80 c CA 1.651 57.711 56.329 -0.448 0.000 1.766 80 c CB -1.759 40.127 42.510 -1.040 0.000 1.924 80 c HN 0.684 nan 8.230 nan 0.000 0.509 81 S N 1.881 117.418 115.700 -0.271 0.000 2.440 81 S HA -0.109 4.358 4.470 -0.007 0.000 0.238 81 S C 1.869 176.447 174.600 -0.036 0.000 1.010 81 S CA 1.294 59.425 58.200 -0.115 0.000 0.972 81 S CB -0.463 62.699 63.200 -0.062 0.000 0.774 81 S HN 0.646 nan 8.310 nan 0.000 0.501 82 A N 1.138 123.933 122.820 -0.041 0.000 2.067 82 A HA 0.202 4.518 4.320 -0.007 0.000 0.219 82 A C 1.879 179.475 177.584 0.021 0.000 1.158 82 A CA 0.863 52.898 52.037 -0.003 0.000 0.661 82 A CB -0.512 18.484 19.000 -0.008 0.000 0.801 82 A HN 0.471 nan 8.150 nan 0.000 0.452 83 L N -0.749 120.487 121.223 0.021 0.000 2.599 83 L HA 0.166 4.502 4.340 -0.007 0.000 0.230 83 L C 1.366 178.310 176.870 0.123 0.000 1.141 83 L CA 0.958 55.840 54.840 0.071 0.000 0.877 83 L CB -0.563 41.548 42.059 0.087 0.000 1.009 83 L HN 0.364 nan 8.230 nan 0.000 0.447 84 L N -1.924 119.381 121.223 0.137 0.000 2.741 84 L HA 0.198 4.534 4.340 -0.007 0.000 0.237 84 L C 1.054 178.054 176.870 0.217 0.000 1.178 84 L CA -0.107 54.866 54.840 0.222 0.000 0.973 84 L CB 0.046 42.260 42.059 0.258 0.000 1.255 84 L HN 0.061 nan 8.230 nan 0.000 0.498 85 S N -0.895 114.884 115.700 0.131 0.000 2.592 85 S HA 0.132 4.598 4.470 -0.007 0.000 0.271 85 S C 1.381 176.030 174.600 0.082 0.000 1.326 85 S CA -0.388 57.874 58.200 0.104 0.000 1.024 85 S CB 1.415 64.657 63.200 0.070 0.000 0.921 85 S HN 0.228 nan 8.310 nan 0.000 0.527 86 S N 1.751 117.490 115.700 0.066 0.000 2.481 86 S HA -0.006 4.460 4.470 -0.007 0.000 0.231 86 S C 0.412 175.100 174.600 0.147 0.000 0.996 86 S CA 0.331 58.574 58.200 0.071 0.000 0.942 86 S CB -0.261 62.941 63.200 0.003 0.000 0.768 86 S HN 0.818 nan 8.310 nan 0.000 0.520 87 D N 1.637 122.093 120.400 0.093 0.000 2.312 87 D HA 0.130 4.766 4.640 -0.007 0.000 0.252 87 D C 0.967 177.297 176.300 0.050 0.000 1.150 87 D CA -0.436 53.612 54.000 0.080 0.000 0.870 87 D CB 0.652 41.477 40.800 0.042 0.000 1.153 87 D HN 0.309 nan 8.370 nan 0.000 0.457 88 I N 0.677 121.256 120.570 0.015 0.000 3.684 88 I HA 0.014 4.180 4.170 -0.007 0.000 0.304 88 I C 1.266 177.339 176.117 -0.073 0.000 1.278 88 I CA -0.214 61.049 61.300 -0.061 0.000 1.272 88 I CB -0.107 37.776 38.000 -0.194 0.000 1.029 88 I HN 0.102 nan 8.210 nan 0.000 0.458 89 T N 1.937 116.460 114.554 -0.052 0.000 2.665 89 T HA -0.207 4.139 4.350 -0.007 0.000 0.268 89 T C 2.172 176.834 174.700 -0.063 0.000 1.035 89 T CA 2.112 64.172 62.100 -0.066 0.000 1.151 89 T CB -0.293 68.549 68.868 -0.044 0.000 0.862 89 T HN 0.630 nan 8.240 nan 0.000 0.438 90 A N 1.143 123.942 122.820 -0.034 0.000 1.902 90 A HA -0.092 4.224 4.320 -0.007 0.000 0.217 90 A C 2.636 180.206 177.584 -0.024 0.000 1.181 90 A CA 1.971 53.995 52.037 -0.022 0.000 0.623 90 A CB -0.864 18.135 19.000 -0.001 0.000 0.818 90 A HN 0.438 nan 8.150 nan 0.000 0.443 91 S N -0.518 115.168 115.700 -0.023 0.000 2.356 91 S HA -0.129 4.338 4.470 -0.007 0.000 0.223 91 S C 1.917 176.475 174.600 -0.070 0.000 1.032 91 S CA 1.456 59.647 58.200 -0.015 0.000 1.005 91 S CB -0.451 62.746 63.200 -0.006 0.000 0.867 91 S HN 0.346 nan 8.310 nan 0.000 0.449 92 V N 2.878 122.707 119.914 -0.141 0.000 2.343 92 V HA -0.166 3.950 4.120 -0.007 0.000 0.247 92 V C 2.131 178.073 176.094 -0.255 0.000 1.051 92 V CA 1.583 63.733 62.300 -0.249 0.000 1.036 92 V CB -0.800 30.852 31.823 -0.285 0.000 0.654 92 V HN 0.403 nan 8.190 nan 0.000 0.451 93 N N -0.596 118.000 118.700 -0.174 0.000 2.120 93 N HA -0.175 4.561 4.740 -0.007 0.000 0.188 93 N C 1.858 177.299 175.510 -0.115 0.000 1.024 93 N CA 1.744 54.705 53.050 -0.149 0.000 0.852 93 N CB -0.876 37.559 38.487 -0.086 0.000 1.003 93 N HN 0.558 nan 8.380 nan 0.000 0.424 94 c N 0.864 119.422 118.600 -0.070 0.000 2.446 94 c HA 0.129 4.695 4.570 -0.007 0.000 0.277 94 c C 2.740 176.762 174.090 -0.112 0.000 1.275 94 c CA 1.022 57.325 56.329 -0.043 0.000 1.727 94 c CB -1.232 41.286 42.510 0.014 0.000 2.010 94 c HN 0.465 nan 8.230 nan 0.000 0.486 95 A N 0.327 123.100 122.820 -0.079 0.000 1.933 95 A HA -0.191 4.125 4.320 -0.007 0.000 0.218 95 A C 2.186 179.755 177.584 -0.025 0.000 1.175 95 A CA 1.875 53.946 52.037 0.057 0.000 0.628 95 A CB -0.608 18.421 19.000 0.048 0.000 0.814 95 A HN 0.763 nan 8.150 nan 0.000 0.444 96 K N -0.460 119.768 120.400 -0.288 0.000 2.063 96 K HA -0.199 4.117 4.320 -0.007 0.000 0.208 96 K C 2.190 178.773 176.600 -0.028 0.000 1.048 96 K CA 1.812 57.855 56.287 -0.406 0.000 0.928 96 K CB -0.140 31.990 32.500 -0.617 0.000 0.713 96 K HN 0.513 nan 8.250 nan 0.000 0.442 97 K N 1.134 121.502 120.400 -0.053 0.000 2.057 97 K HA -0.073 4.243 4.320 -0.007 0.000 0.206 97 K C 1.996 178.537 176.600 -0.098 0.000 1.050 97 K CA 1.012 57.304 56.287 0.008 0.000 0.935 97 K CB 0.004 32.533 32.500 0.049 0.000 0.715 97 K HN 0.034 nan 8.250 nan 0.000 0.439 98 I N 0.891 121.215 120.570 -0.409 0.000 2.163 98 I HA -0.269 3.897 4.170 -0.007 0.000 0.243 98 I C 2.344 178.337 176.117 -0.206 0.000 1.085 98 I CA 1.352 62.203 61.300 -0.748 0.000 1.347 98 I CB -0.376 36.968 38.000 -1.094 0.000 1.044 98 I HN 0.228 nan 8.210 nan 0.000 0.408 99 A N -0.319 122.564 122.820 0.105 0.000 2.121 99 A HA -0.111 4.205 4.320 -0.007 0.000 0.218 99 A C 2.350 180.091 177.584 0.262 0.000 1.154 99 A CA 1.464 53.670 52.037 0.281 0.000 0.679 99 A CB -0.473 18.881 19.000 0.590 0.000 0.795 99 A HN 0.370 nan 8.150 nan 0.000 0.458 100 S N -0.073 115.765 115.700 0.231 0.000 2.515 100 S HA 0.142 4.608 4.470 -0.007 0.000 0.231 100 S C 1.279 175.949 174.600 0.116 0.000 0.987 100 S CA 0.309 58.614 58.200 0.176 0.000 0.936 100 S CB -0.299 63.014 63.200 0.188 0.000 0.766 100 S HN 0.754 nan 8.310 nan 0.000 0.528 101 G N 0.356 109.212 108.800 0.093 0.000 2.636 101 G HA2 0.398 4.354 3.960 -0.007 0.000 0.246 101 G HA3 0.398 4.354 3.960 -0.007 0.000 0.246 101 G C 1.131 176.065 174.900 0.056 0.000 1.216 101 G CA -0.171 44.973 45.100 0.074 0.000 0.854 101 G HN 0.278 nan 8.290 nan 0.000 0.572 102 G N 0.226 109.050 108.800 0.039 0.000 2.469 102 G HA2 -0.307 3.649 3.960 -0.007 0.000 0.220 102 G HA3 -0.307 3.649 3.960 -0.007 0.000 0.220 102 G C 1.622 176.547 174.900 0.042 0.000 1.136 102 G CA 1.123 46.244 45.100 0.035 0.000 0.759 102 G HN 0.573 nan 8.290 nan 0.000 0.562 103 N N 0.664 119.378 118.700 0.024 0.000 2.512 103 N HA 0.136 4.872 4.740 -0.007 0.000 0.183 103 N C 1.760 177.302 175.510 0.054 0.000 1.073 103 N CA 1.191 54.256 53.050 0.026 0.000 0.911 103 N CB -0.230 38.242 38.487 -0.025 0.000 0.964 103 N HN 0.476 nan 8.380 nan 0.000 0.447 104 G N 0.948 109.794 108.800 0.077 0.000 2.634 104 G HA2 -0.389 3.567 3.960 -0.007 0.000 0.309 104 G HA3 -0.389 3.567 3.960 -0.007 0.000 0.309 104 G C 0.820 175.691 174.900 -0.048 0.000 1.265 104 G CA 0.588 45.766 45.100 0.131 0.000 0.998 104 G HN 0.327 nan 8.290 nan 0.000 0.551 105 M N 1.149 120.523 119.600 -0.377 0.000 2.618 105 M HA 0.070 4.546 4.480 -0.007 0.000 0.240 105 M C 2.032 178.170 176.300 -0.269 0.000 1.123 105 M CA 0.773 55.658 55.300 -0.691 0.000 1.060 105 M CB -0.306 30.970 32.600 -2.207 0.000 1.535 105 M HN 0.529 nan 8.290 nan 0.000 0.507 106 N N 0.844 119.548 118.700 0.007 0.000 2.520 106 N HA -0.060 4.676 4.740 -0.007 0.000 0.185 106 N C 1.605 177.157 175.510 0.071 0.000 1.068 106 N CA 0.809 53.981 53.050 0.204 0.000 0.911 106 N CB -0.052 38.539 38.487 0.174 0.000 0.961 106 N HN 0.317 nan 8.380 nan 0.000 0.446 107 A N 0.102 122.863 122.820 -0.097 0.000 2.125 107 A HA -0.105 4.211 4.320 -0.007 0.000 0.219 107 A C 0.133 177.503 177.584 -0.355 0.000 1.156 107 A CA 0.551 52.398 52.037 -0.316 0.000 0.671 107 A CB -0.124 18.487 19.000 -0.649 0.000 0.794 107 A HN 0.340 nan 8.150 nan 0.000 0.459 108 W N 0.178 121.444 121.300 -0.057 0.000 2.311 108 W HA 0.376 5.031 4.660 -0.008 0.000 0.317 108 W C 0.535 177.111 176.519 0.095 0.000 1.065 108 W CA -0.786 56.561 57.345 0.003 0.000 1.364 108 W CB 1.104 30.535 29.460 -0.047 0.000 1.233 108 W HN -0.029 nan 8.180 nan 0.000 0.409 109 V N 3.609 123.646 119.914 0.204 0.000 2.407 109 V HA -0.308 3.808 4.120 -0.007 0.000 0.248 109 V C 2.260 178.432 176.094 0.129 0.000 1.055 109 V CA 2.549 64.931 62.300 0.137 0.000 1.049 109 V CB -0.925 30.944 31.823 0.077 0.000 0.662 109 V HN 0.682 nan 8.190 nan 0.000 0.455 110 A N -1.048 121.869 122.820 0.162 0.000 1.969 110 A HA -0.251 4.065 4.320 -0.007 0.000 0.218 110 A C 1.950 179.572 177.584 0.062 0.000 1.169 110 A CA 1.682 53.781 52.037 0.103 0.000 0.635 110 A CB -0.776 18.326 19.000 0.170 0.000 0.810 110 A HN 0.764 nan 8.150 nan 0.000 0.445 111 W N 1.688 122.981 121.300 -0.012 0.000 2.418 111 W HA -0.183 4.476 4.660 -0.003 0.000 0.292 111 W C 2.410 178.873 176.519 -0.093 0.000 1.213 111 W CA 1.791 59.079 57.345 -0.095 0.000 1.283 111 W CB -0.049 29.323 29.460 -0.147 0.000 1.119 111 W HN 0.399 nan 8.180 nan 0.000 0.542 112 R N 0.000 120.558 120.500 0.096 0.000 2.115 112 R HA -0.061 4.275 4.340 -0.007 0.000 0.226 112 R C 1.559 177.705 176.300 -0.257 0.000 1.100 112 R CA 1.697 57.710 56.100 -0.145 0.000 0.980 112 R CB -0.998 29.366 30.300 0.107 0.000 0.875 112 R HN 0.132 nan 8.270 nan 0.000 0.445 113 N N 0.115 118.701 118.700 -0.190 0.000 2.333 113 N HA 0.006 4.742 4.740 -0.007 0.000 0.178 113 N C 1.145 176.461 175.510 -0.323 0.000 1.018 113 N CA 0.765 53.688 53.050 -0.211 0.000 0.882 113 N CB 0.204 38.605 38.487 -0.143 0.000 0.984 113 N HN 0.243 nan 8.380 nan 0.000 0.434 114 R N -1.032 119.189 120.500 -0.465 0.000 2.419 114 R HA 0.327 4.663 4.340 -0.007 0.000 0.235 114 R C 1.143 177.100 176.300 -0.572 0.000 0.899 114 R CA 0.058 55.756 56.100 -0.669 0.000 1.048 114 R CB -0.102 29.353 30.300 -1.409 0.000 1.182 114 R HN 0.205 nan 8.270 nan 0.000 0.544 115 c N 0.404 118.666 118.600 -0.563 0.000 2.426 115 c HA 0.248 4.814 4.570 -0.007 0.000 0.436 115 c C 1.186 174.884 174.090 -0.655 0.000 1.380 115 c CA -0.494 55.525 56.329 -0.517 0.000 2.446 115 c CB 0.306 42.456 42.510 -0.600 0.000 2.794 115 c HN 0.249 nan 8.230 nan 0.000 0.559 116 K N 1.207 120.931 120.400 -1.125 0.000 2.491 116 K HA 0.284 4.600 4.320 -0.007 0.000 0.279 116 K C 1.170 177.510 176.600 -0.434 0.000 1.026 116 K CA 1.362 57.029 56.287 -1.033 0.000 1.070 116 K CB -0.169 31.620 32.500 -1.184 0.000 0.887 116 K HN 0.694 nan 8.250 nan 0.000 0.481 117 G N 2.372 111.032 108.800 -0.233 0.000 2.268 117 G HA2 -0.318 3.638 3.960 -0.007 0.000 0.240 117 G HA3 -0.318 3.638 3.960 -0.007 0.000 0.240 117 G C 0.281 175.121 174.900 -0.099 0.000 1.010 117 G CA 0.525 45.547 45.100 -0.129 0.000 0.618 117 G HN 0.879 nan 8.290 nan 0.000 0.516 118 T N -1.467 113.024 114.554 -0.105 0.000 2.824 118 T HA 0.509 4.855 4.350 -0.007 0.000 0.277 118 T C 0.032 174.716 174.700 -0.026 0.000 0.975 118 T CA 0.402 62.471 62.100 -0.052 0.000 0.966 118 T CB 1.670 70.523 68.868 -0.025 0.000 1.054 118 T HN 0.115 nan 8.240 nan 0.000 0.533 119 D N 1.022 121.404 120.400 -0.030 0.000 2.489 119 D HA 0.096 4.732 4.640 -0.007 0.000 0.237 119 D C 1.503 177.840 176.300 0.061 0.000 1.212 119 D CA -0.417 53.542 54.000 -0.067 0.000 1.058 119 D CB -0.397 40.352 40.800 -0.085 0.000 1.098 119 D HN 0.509 nan 8.370 nan 0.000 0.509 120 V N 0.943 120.951 119.914 0.157 0.000 3.305 120 V HA -0.102 4.014 4.120 -0.007 0.000 0.269 120 V C 1.583 177.971 176.094 0.490 0.000 1.157 120 V CA 1.005 63.559 62.300 0.424 0.000 1.157 120 V CB -1.190 30.851 31.823 0.362 0.000 0.772 120 V HN 0.533 nan 8.190 nan 0.000 0.498 121 H N 1.076 120.270 119.070 0.207 0.000 2.521 121 H HA 0.148 4.701 4.556 -0.005 0.000 0.286 121 H C 2.412 177.815 175.328 0.126 0.000 1.034 121 H CA 0.700 56.845 56.048 0.163 0.000 1.278 121 H CB 0.129 29.952 29.762 0.103 0.000 1.386 121 H HN 0.582 nan 8.280 nan 0.000 0.567 122 A N 0.925 123.843 122.820 0.163 0.000 1.978 122 A HA -0.184 4.132 4.320 -0.007 0.000 0.220 122 A C 1.527 179.070 177.584 -0.068 0.000 1.170 122 A CA 1.053 53.073 52.037 -0.028 0.000 0.636 122 A CB -0.911 17.970 19.000 -0.197 0.000 0.810 122 A HN 0.519 nan 8.150 nan 0.000 0.448 123 W N 0.193 121.570 121.300 0.129 0.000 2.468 123 W HA 0.013 4.668 4.660 -0.009 0.000 0.262 123 W C 1.657 178.238 176.519 0.104 0.000 1.241 123 W CA 1.002 58.425 57.345 0.129 0.000 1.232 123 W CB -0.151 29.405 29.460 0.159 0.000 1.124 123 W HN 0.526 nan 8.180 nan 0.000 0.597 124 I N -2.737 117.990 120.570 0.262 0.000 4.081 124 I HA 0.341 4.507 4.170 -0.007 0.000 0.333 124 I C 0.623 176.798 176.117 0.097 0.000 1.413 124 I CA -0.477 60.921 61.300 0.164 0.000 1.110 124 I CB -0.233 37.852 38.000 0.142 0.000 1.082 124 I HN -0.333 nan 8.210 nan 0.000 0.402 125 R N 2.012 122.559 120.500 0.079 0.000 2.438 125 R HA 0.432 4.768 4.340 -0.007 0.000 0.287 125 R C 1.070 177.385 176.300 0.026 0.000 1.077 125 R CA 0.761 56.888 56.100 0.044 0.000 1.034 125 R CB 1.019 31.339 30.300 0.033 0.000 0.993 125 R HN 0.504 nan 8.270 nan 0.000 0.459 126 G N 1.451 110.263 108.800 0.021 0.000 2.217 126 G HA2 -0.276 3.680 3.960 -0.007 0.000 0.246 126 G HA3 -0.276 3.680 3.960 -0.007 0.000 0.246 126 G C 0.029 174.939 174.900 0.017 0.000 0.990 126 G CA -0.228 44.880 45.100 0.013 0.000 0.627 126 G HN 0.623 nan 8.290 nan 0.000 0.522 127 c N 2.877 121.492 118.600 0.025 0.000 2.394 127 c HA 0.707 5.273 4.570 -0.007 0.000 0.362 127 c C 0.575 174.675 174.090 0.016 0.000 1.268 127 c CA -1.072 55.270 56.329 0.022 0.000 1.828 127 c CB 0.395 42.924 42.510 0.031 0.000 2.442 127 c HN 0.358 nan 8.230 nan 0.000 0.549 128 R N 3.800 124.306 120.500 0.010 0.000 2.215 128 R HA 0.581 4.917 4.340 -0.007 0.000 0.337 128 R C -0.351 175.952 176.300 0.005 0.000 1.010 128 R CA -0.073 56.031 56.100 0.007 0.000 0.871 128 R CB 0.369 30.672 30.300 0.005 0.000 1.134 128 R HN 0.720 nan 8.270 nan 0.000 0.477 129 L N 0.000 121.227 121.223 0.006 0.000 2.949 129 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 129 L CA 0.000 54.842 54.840 0.003 0.000 0.813 129 L CB 0.000 42.063 42.059 0.007 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502