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 1t1b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEHVAFGSED IENTLAKMDD GQLDGLAFGA IQLDGDGNIL QYNAAQGDIT DATA SEQUENCE GRDPKQVIGK NFFKDVAPCT DSPEFYGKFK EGVASGNLNT MFEYTFDYQM DATA SEQUENCE TPTKVKVHMK KALSGDSYWV FVKRV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.075 176.300 -0.375 0.000 1.140 1 M CA 0.000 55.140 55.300 -0.267 0.000 0.988 1 M CB 0.000 32.409 32.600 -0.318 0.000 1.302 2 E N 3.316 123.311 120.200 -0.343 0.000 2.223 2 E HA 0.238 4.591 4.350 0.004 0.000 0.282 2 E C -1.122 175.271 176.600 -0.346 0.000 1.046 2 E CA 0.082 56.324 56.400 -0.263 0.000 0.857 2 E CB 0.398 29.976 29.700 -0.202 0.000 1.055 2 E HN 0.661 nan 8.360 nan 0.000 0.409 3 H N 1.239 120.275 119.070 -0.057 0.000 2.872 3 H HA 0.326 4.885 4.556 0.004 0.000 0.273 3 H C -0.582 174.729 175.328 -0.027 0.000 1.205 3 H CA -0.291 55.734 56.048 -0.039 0.000 1.342 3 H CB 0.426 30.174 29.762 -0.023 0.000 1.469 3 H HN 0.019 nan 8.280 nan 0.000 0.487 4 V N 2.505 122.443 119.914 0.041 0.000 2.577 4 V HA 0.559 4.682 4.120 0.004 0.000 0.303 4 V C 0.040 176.254 176.094 0.201 0.000 1.042 4 V CA -1.014 61.331 62.300 0.075 0.000 0.872 4 V CB 1.714 33.553 31.823 0.027 0.000 0.998 4 V HN 0.826 nan 8.190 nan 0.000 0.423 5 A N 4.085 126.980 122.820 0.125 0.000 2.316 5 A HA 0.729 5.051 4.320 0.004 0.000 0.284 5 A C -0.548 177.041 177.584 0.007 0.000 1.115 5 A CA -0.360 51.757 52.037 0.134 0.000 0.812 5 A CB 0.372 19.413 19.000 0.068 0.000 1.064 5 A HN 0.825 nan 8.150 nan 0.000 0.489 6 F N 2.186 121.998 119.950 -0.229 0.000 2.608 6 F HA 0.392 4.924 4.527 0.008 0.000 0.380 6 F C 1.415 176.983 175.800 -0.387 0.000 1.083 6 F CA 1.489 59.096 58.000 -0.656 0.000 1.266 6 F CB 0.395 39.068 39.000 -0.545 0.000 1.076 6 F HN 1.202 nan 8.300 nan 0.000 0.574 7 G N 2.972 111.294 108.800 -0.796 0.000 2.159 7 G HA2 -0.275 3.687 3.960 0.004 0.000 0.256 7 G HA3 -0.275 3.687 3.960 0.004 0.000 0.256 7 G C 0.336 175.071 174.900 -0.274 0.000 0.977 7 G CA 0.163 44.940 45.100 -0.538 0.000 0.652 7 G HN 0.844 nan 8.290 nan 0.000 0.531 8 S N -0.007 115.554 115.700 -0.232 0.000 2.558 8 S HA 0.296 4.769 4.470 0.004 0.000 0.288 8 S C 1.403 175.952 174.600 -0.086 0.000 1.318 8 S CA 0.407 58.531 58.200 -0.126 0.000 1.056 8 S CB 1.180 64.315 63.200 -0.108 0.000 0.853 8 S HN 0.436 nan 8.310 nan 0.000 0.505 9 E N 1.499 121.670 120.200 -0.049 0.000 2.072 9 E HA -0.087 4.265 4.350 0.004 0.000 0.191 9 E C 0.559 177.157 176.600 -0.003 0.000 0.985 9 E CA 1.066 57.456 56.400 -0.015 0.000 0.801 9 E CB 0.110 29.804 29.700 -0.010 0.000 0.750 9 E HN 0.474 nan 8.360 nan 0.000 0.452 10 D N -0.377 120.013 120.400 -0.016 0.000 2.460 10 D HA 0.059 4.702 4.640 0.004 0.000 0.229 10 D C 1.285 177.571 176.300 -0.024 0.000 1.170 10 D CA -0.070 53.926 54.000 -0.006 0.000 0.827 10 D CB -0.009 40.789 40.800 -0.003 0.000 0.973 10 D HN 0.170 nan 8.370 nan 0.000 0.496 11 I N 1.554 122.088 120.570 -0.060 0.000 2.236 11 I HA -0.307 3.866 4.170 0.004 0.000 0.249 11 I C 2.337 178.391 176.117 -0.105 0.000 1.102 11 I CA 1.483 62.701 61.300 -0.138 0.000 1.365 11 I CB 0.260 38.088 38.000 -0.286 0.000 1.051 11 I HN 0.012 nan 8.210 nan 0.000 0.420 12 E N 0.146 120.347 120.200 0.002 0.000 2.268 12 E HA -0.221 4.131 4.350 0.004 0.000 0.195 12 E C 1.511 178.170 176.600 0.098 0.000 0.995 12 E CA 1.427 57.887 56.400 0.100 0.000 0.836 12 E CB -0.813 29.019 29.700 0.221 0.000 0.763 12 E HN 0.562 nan 8.360 nan 0.000 0.491 13 N N 0.649 119.379 118.700 0.050 0.000 2.171 13 N HA -0.052 4.690 4.740 0.004 0.000 0.184 13 N C 1.674 177.199 175.510 0.026 0.000 1.021 13 N CA 2.159 55.235 53.050 0.043 0.000 0.854 13 N CB -0.310 38.193 38.487 0.027 0.000 0.994 13 N HN 0.163 nan 8.380 nan 0.000 0.426 14 T N 0.420 114.970 114.554 -0.007 0.000 2.821 14 T HA -0.009 4.344 4.350 0.004 0.000 0.267 14 T C 1.349 176.030 174.700 -0.032 0.000 1.046 14 T CA 0.719 62.804 62.100 -0.025 0.000 1.139 14 T CB -0.086 68.752 68.868 -0.050 0.000 0.871 14 T HN 0.025 nan 8.240 nan 0.000 0.454 15 L N 0.866 122.053 121.223 -0.060 0.000 2.554 15 L HA 0.389 4.732 4.340 0.004 0.000 0.226 15 L C 2.500 179.439 176.870 0.115 0.000 1.137 15 L CA 0.201 55.002 54.840 -0.065 0.000 0.863 15 L CB -1.119 40.726 42.059 -0.358 0.000 0.985 15 L HN 0.191 nan 8.230 nan 0.000 0.451 16 A N 0.439 123.345 122.820 0.142 0.000 1.972 16 A HA -0.207 4.116 4.320 0.004 0.000 0.219 16 A C 2.282 179.934 177.584 0.114 0.000 1.169 16 A CA 1.721 53.860 52.037 0.171 0.000 0.635 16 A CB -0.406 18.671 19.000 0.128 0.000 0.810 16 A HN 0.522 nan 8.150 nan 0.000 0.446 17 K N -0.807 119.636 120.400 0.072 0.000 2.366 17 K HA 0.081 4.404 4.320 0.004 0.000 0.198 17 K C 0.390 177.018 176.600 0.047 0.000 1.044 17 K CA 0.220 56.537 56.287 0.050 0.000 0.973 17 K CB -0.186 32.332 32.500 0.030 0.000 0.767 17 K HN 0.472 nan 8.250 nan 0.000 0.475 18 M N 2.257 121.890 119.600 0.054 0.000 2.211 18 M HA 0.119 4.601 4.480 0.004 0.000 0.356 18 M C -0.039 176.301 176.300 0.066 0.000 1.216 18 M CA -0.129 55.196 55.300 0.042 0.000 1.134 18 M CB 0.944 33.555 32.600 0.019 0.000 1.564 18 M HN 0.028 nan 8.290 nan 0.000 0.463 19 D N 1.299 121.726 120.400 0.046 0.000 2.539 19 D HA 0.103 4.745 4.640 0.004 0.000 0.280 19 D C 0.631 176.966 176.300 0.059 0.000 1.208 19 D CA -0.176 53.857 54.000 0.056 0.000 1.088 19 D CB 0.817 41.641 40.800 0.039 0.000 1.149 19 D HN 0.571 nan 8.370 nan 0.000 0.596 20 D N -0.572 119.863 120.400 0.058 0.000 2.178 20 D HA -0.092 4.550 4.640 0.004 0.000 0.202 20 D C 1.696 178.020 176.300 0.040 0.000 0.974 20 D CA 0.732 54.769 54.000 0.062 0.000 0.841 20 D CB -0.322 40.515 40.800 0.061 0.000 0.953 20 D HN 0.471 nan 8.370 nan 0.000 0.478 21 G N 0.743 109.558 108.800 0.025 0.000 2.421 21 G HA2 -0.234 3.728 3.960 0.004 0.000 0.217 21 G HA3 -0.234 3.728 3.960 0.004 0.000 0.217 21 G C 1.623 176.519 174.900 -0.007 0.000 1.143 21 G CA 0.139 45.245 45.100 0.011 0.000 0.784 21 G HN 0.242 nan 8.290 nan 0.000 0.541 22 Q N -0.397 119.398 119.800 -0.008 0.000 2.172 22 Q HA 0.174 4.517 4.340 0.004 0.000 0.200 22 Q C 2.536 178.502 176.000 -0.058 0.000 0.964 22 Q CA 0.355 56.139 55.803 -0.032 0.000 0.855 22 Q CB -0.111 28.615 28.738 -0.020 0.000 0.918 22 Q HN 0.411 nan 8.270 nan 0.000 0.444 23 L N 0.685 121.892 121.223 -0.028 0.000 2.141 23 L HA -0.165 4.178 4.340 0.004 0.000 0.209 23 L C 1.366 178.189 176.870 -0.079 0.000 1.094 23 L CA 0.700 55.512 54.840 -0.047 0.000 0.763 23 L CB -0.176 41.909 42.059 0.042 0.000 0.908 23 L HN 0.154 nan 8.230 nan 0.000 0.437 24 D N 0.005 120.378 120.400 -0.045 0.000 2.310 24 D HA -0.085 4.558 4.640 0.004 0.000 0.212 24 D C 1.914 178.161 176.300 -0.088 0.000 0.965 24 D CA 0.991 54.964 54.000 -0.046 0.000 0.879 24 D CB 0.007 40.800 40.800 -0.011 0.000 0.921 24 D HN 0.294 nan 8.370 nan 0.000 0.510 25 G N -0.262 108.468 108.800 -0.116 0.000 3.088 25 G HA2 0.142 4.105 3.960 0.004 0.000 0.212 25 G HA3 0.142 4.105 3.960 0.004 0.000 0.212 25 G C 0.651 175.407 174.900 -0.239 0.000 1.173 25 G CA -0.235 44.775 45.100 -0.151 0.000 0.779 25 G HN 0.160 nan 8.290 nan 0.000 0.540 26 L N -0.020 121.019 121.223 -0.307 0.000 2.453 26 L HA 0.383 4.725 4.340 0.004 0.000 0.261 26 L C 1.765 178.364 176.870 -0.451 0.000 1.179 26 L CA -0.515 54.017 54.840 -0.513 0.000 0.813 26 L CB 1.293 42.852 42.059 -0.834 0.000 1.110 26 L HN 0.089 nan 8.230 nan 0.000 0.466 27 A N 1.741 124.267 122.820 -0.489 0.000 2.251 27 A HA 0.175 4.498 4.320 0.004 0.000 0.209 27 A C 0.149 177.706 177.584 -0.045 0.000 1.187 27 A CA 0.336 52.262 52.037 -0.185 0.000 0.823 27 A CB -0.425 18.559 19.000 -0.027 0.000 0.846 27 A HN 0.547 nan 8.150 nan 0.000 0.486 28 F N -3.649 116.304 119.950 0.006 0.000 2.620 28 F HA 0.752 5.281 4.527 0.003 0.000 0.320 28 F C 0.375 176.221 175.800 0.078 0.000 1.069 28 F CA -1.629 56.408 58.000 0.061 0.000 0.953 28 F CB 0.432 39.539 39.000 0.178 0.000 1.322 28 F HN -0.029 nan 8.300 nan 0.000 0.479 29 G N 0.121 109.144 108.800 0.370 0.000 2.442 29 G HA2 0.528 4.490 3.960 0.004 0.000 0.249 29 G HA3 0.528 4.490 3.960 0.004 0.000 0.249 29 G C -1.241 173.906 174.900 0.412 0.000 1.263 29 G CA -0.122 45.127 45.100 0.249 0.000 0.846 29 G HN 1.122 nan 8.290 nan 0.000 0.555 30 A N 1.754 124.717 122.820 0.238 0.000 2.398 30 A HA 0.750 5.072 4.320 0.004 0.000 0.301 30 A C -0.670 176.990 177.584 0.128 0.000 1.041 30 A CA -0.564 51.679 52.037 0.343 0.000 0.711 30 A CB 1.180 20.419 19.000 0.398 0.000 1.240 30 A HN 0.663 nan 8.150 nan 0.000 0.420 31 I N 1.368 122.003 120.570 0.109 0.000 2.533 31 I HA 0.400 4.572 4.170 0.004 0.000 0.290 31 I C -0.234 175.895 176.117 0.021 0.000 1.056 31 I CA -0.355 60.930 61.300 -0.026 0.000 1.057 31 I CB 2.279 40.125 38.000 -0.255 0.000 1.240 31 I HN 0.790 nan 8.210 nan 0.000 0.423 32 Q N 6.615 126.378 119.800 -0.062 0.000 2.307 32 Q HA 0.722 5.064 4.340 0.004 0.000 0.262 32 Q C -1.801 174.052 176.000 -0.245 0.000 0.961 32 Q CA -0.584 54.993 55.803 -0.377 0.000 0.882 32 Q CB 1.641 29.978 28.738 -0.668 0.000 1.264 32 Q HN 0.612 nan 8.270 nan 0.000 0.446 33 L N 2.389 123.500 121.223 -0.187 0.000 2.319 33 L HA 0.523 4.866 4.340 0.004 0.000 0.267 33 L C -0.239 176.696 176.870 0.108 0.000 1.011 33 L CA -1.181 53.635 54.840 -0.041 0.000 0.818 33 L CB 1.593 43.631 42.059 -0.035 0.000 1.316 33 L HN 0.775 nan 8.230 nan 0.000 0.432 34 D N 0.136 120.624 120.400 0.147 0.000 2.451 34 D HA 0.151 4.794 4.640 0.004 0.000 0.259 34 D C 1.088 177.648 176.300 0.435 0.000 1.201 34 D CA -0.386 53.735 54.000 0.202 0.000 1.028 34 D CB 0.875 41.739 40.800 0.107 0.000 1.095 34 D HN 0.565 nan 8.370 nan 0.000 0.539 35 G N -1.331 107.709 108.800 0.399 0.000 2.776 35 G HA2 -0.107 3.855 3.960 0.004 0.000 0.209 35 G HA3 -0.107 3.855 3.960 0.004 0.000 0.209 35 G C 0.549 175.645 174.900 0.327 0.000 1.145 35 G CA 0.116 45.435 45.100 0.365 0.000 0.791 35 G HN 0.459 nan 8.290 nan 0.000 0.530 36 D N -0.171 120.419 120.400 0.317 0.000 2.369 36 D HA 0.177 4.820 4.640 0.004 0.000 0.211 36 D C 1.837 178.338 176.300 0.335 0.000 1.077 36 D CA 0.664 54.838 54.000 0.290 0.000 0.842 36 D CB 0.465 41.369 40.800 0.173 0.000 0.947 36 D HN 0.307 nan 8.370 nan 0.000 0.509 37 G N 1.515 110.530 108.800 0.360 0.000 2.136 37 G HA2 -0.244 3.718 3.960 0.004 0.000 0.242 37 G HA3 -0.244 3.718 3.960 0.004 0.000 0.242 37 G C 0.170 175.069 174.900 -0.001 0.000 0.989 37 G CA -0.416 44.765 45.100 0.134 0.000 0.682 37 G HN 0.194 nan 8.290 nan 0.000 0.522 38 N N 0.138 118.867 118.700 0.049 0.000 2.525 38 N HA 0.366 5.109 4.740 0.004 0.000 0.271 38 N C 0.667 176.159 175.510 -0.029 0.000 1.194 38 N CA -0.067 52.984 53.050 0.003 0.000 0.964 38 N CB 0.964 39.464 38.487 0.023 0.000 1.126 38 N HN 0.289 nan 8.380 nan 0.000 0.452 39 I N 2.648 123.194 120.570 -0.040 0.000 2.379 39 I HA 0.013 4.186 4.170 0.004 0.000 0.290 39 I C 1.363 177.470 176.117 -0.017 0.000 1.063 39 I CA -0.093 61.186 61.300 -0.035 0.000 1.351 39 I CB 0.542 38.540 38.000 -0.003 0.000 1.410 39 I HN 0.359 nan 8.210 nan 0.000 0.505 40 L N 5.043 126.249 121.223 -0.029 0.000 2.425 40 L HA 0.201 4.543 4.340 0.004 0.000 0.215 40 L C 0.578 177.454 176.870 0.010 0.000 1.065 40 L CA 0.411 55.236 54.840 -0.025 0.000 0.842 40 L CB -0.122 41.895 42.059 -0.070 0.000 1.033 40 L HN 0.598 nan 8.230 nan 0.000 0.474 41 Q N -0.793 119.028 119.800 0.035 0.000 2.416 41 Q HA 0.418 4.760 4.340 0.004 0.000 0.281 41 Q C -1.867 174.257 176.000 0.207 0.000 1.067 41 Q CA -0.507 55.367 55.803 0.117 0.000 0.809 41 Q CB 3.232 32.053 28.738 0.139 0.000 1.418 41 Q HN -0.020 nan 8.270 nan 0.000 0.411 42 Y N 2.377 122.716 120.300 0.066 0.000 2.287 42 Y HA 0.180 4.731 4.550 0.003 0.000 0.321 42 Y C -0.913 175.035 175.900 0.079 0.000 1.173 42 Y CA -0.815 57.326 58.100 0.068 0.000 1.124 42 Y CB 0.918 39.401 38.460 0.038 0.000 1.201 42 Y HN 0.763 nan 8.280 nan 0.000 0.421 43 N N 3.034 121.743 118.700 0.015 0.000 2.447 43 N HA 0.451 5.193 4.740 0.004 0.000 0.271 43 N C 0.882 176.426 175.510 0.058 0.000 1.226 43 N CA 0.118 53.201 53.050 0.055 0.000 0.980 43 N CB 1.039 39.535 38.487 0.015 0.000 1.206 43 N HN 0.603 nan 8.380 nan 0.000 0.558 44 A N 0.177 123.025 122.820 0.047 0.000 1.908 44 A HA -0.026 4.296 4.320 0.004 0.000 0.218 44 A C 2.138 179.747 177.584 0.042 0.000 1.181 44 A CA 2.463 54.532 52.037 0.053 0.000 0.627 44 A CB -1.509 17.505 19.000 0.024 0.000 0.818 44 A HN 0.903 nan 8.150 nan 0.000 0.445 45 A N -1.369 121.455 122.820 0.006 0.000 2.015 45 A HA -0.118 4.204 4.320 0.004 0.000 0.219 45 A C 2.082 179.694 177.584 0.047 0.000 1.163 45 A CA 1.956 54.005 52.037 0.020 0.000 0.646 45 A CB -0.384 18.616 19.000 0.000 0.000 0.806 45 A HN 0.528 nan 8.150 nan 0.000 0.448 46 Q N 0.014 119.815 119.800 0.002 0.000 2.119 46 Q HA -0.014 4.329 4.340 0.004 0.000 0.201 46 Q C 1.900 177.974 176.000 0.123 0.000 0.972 46 Q CA 1.925 57.706 55.803 -0.038 0.000 0.847 46 Q CB -0.898 27.582 28.738 -0.431 0.000 0.903 46 Q HN 0.481 nan 8.270 nan 0.000 0.433 47 G N -0.222 108.704 108.800 0.209 0.000 2.448 47 G HA2 -0.199 3.763 3.960 0.004 0.000 0.218 47 G HA3 -0.199 3.763 3.960 0.004 0.000 0.218 47 G C 0.966 175.966 174.900 0.167 0.000 1.135 47 G CA 0.747 46.017 45.100 0.283 0.000 0.784 47 G HN 0.318 nan 8.290 nan 0.000 0.543 48 D N 0.914 121.386 120.400 0.120 0.000 2.084 48 D HA -0.084 4.559 4.640 0.004 0.000 0.194 48 D C 2.535 178.899 176.300 0.105 0.000 0.990 48 D CA 0.599 54.654 54.000 0.090 0.000 0.826 48 D CB -0.219 40.619 40.800 0.063 0.000 0.971 48 D HN 0.349 nan 8.370 nan 0.000 0.453 49 I N 0.618 121.263 120.570 0.125 0.000 2.226 49 I HA -0.232 3.941 4.170 0.004 0.000 0.245 49 I C 2.373 178.606 176.117 0.193 0.000 1.100 49 I CA 1.671 63.060 61.300 0.148 0.000 1.374 49 I CB -0.282 37.819 38.000 0.168 0.000 1.057 49 I HN 0.108 nan 8.210 nan 0.000 0.413 50 T N -2.844 111.848 114.554 0.229 0.000 3.044 50 T HA 0.308 4.661 4.350 0.004 0.000 0.250 50 T C 1.599 176.393 174.700 0.157 0.000 1.081 50 T CA 0.491 62.731 62.100 0.234 0.000 1.040 50 T CB 0.655 69.701 68.868 0.296 0.000 0.962 50 T HN 0.519 nan 8.240 nan 0.000 0.506 51 G N 1.713 110.596 108.800 0.137 0.000 2.176 51 G HA2 -0.221 3.742 3.960 0.004 0.000 0.253 51 G HA3 -0.221 3.742 3.960 0.004 0.000 0.253 51 G C 0.205 175.150 174.900 0.075 0.000 0.979 51 G CA -0.222 44.930 45.100 0.088 0.000 0.641 51 G HN 0.603 nan 8.290 nan 0.000 0.530 52 R N 1.073 121.640 120.500 0.110 0.000 2.490 52 R HA 0.324 4.666 4.340 0.004 0.000 0.278 52 R C -0.353 175.970 176.300 0.039 0.000 1.069 52 R CA -0.705 55.416 56.100 0.035 0.000 1.080 52 R CB 0.559 30.831 30.300 -0.046 0.000 1.030 52 R HN 0.339 nan 8.270 nan 0.000 0.491 53 D N 3.693 124.079 120.400 -0.024 0.000 2.336 53 D HA 0.099 4.741 4.640 0.004 0.000 0.249 53 D C -1.565 174.698 176.300 -0.061 0.000 1.213 53 D CA -1.817 52.176 54.000 -0.012 0.000 0.870 53 D CB 1.319 42.108 40.800 -0.019 0.000 1.076 53 D HN 0.086 nan 8.370 nan 0.000 0.483 54 P HA -0.186 nan 4.420 nan 0.000 0.216 54 P C 1.107 178.379 177.300 -0.047 0.000 1.154 54 P CA 1.343 64.467 63.100 0.040 0.000 0.865 54 P CB 0.383 32.210 31.700 0.212 0.000 0.789 55 K N -0.516 119.876 120.400 -0.014 0.000 2.147 55 K HA -0.122 4.200 4.320 0.004 0.000 0.205 55 K C 2.143 178.709 176.600 -0.056 0.000 1.049 55 K CA 1.318 57.593 56.287 -0.021 0.000 0.936 55 K CB -0.473 32.024 32.500 -0.005 0.000 0.722 55 K HN 0.262 nan 8.250 nan 0.000 0.446 56 Q N -0.466 119.285 119.800 -0.082 0.000 2.435 56 Q HA -0.026 4.317 4.340 0.004 0.000 0.207 56 Q C 1.537 177.461 176.000 -0.126 0.000 0.956 56 Q CA 1.081 56.832 55.803 -0.087 0.000 0.917 56 Q CB 0.419 29.112 28.738 -0.074 0.000 0.997 56 Q HN 0.290 nan 8.270 nan 0.000 0.497 57 V N -2.823 116.966 119.914 -0.208 0.000 3.644 57 V HA 0.133 4.256 4.120 0.004 0.000 0.267 57 V C 0.960 176.954 176.094 -0.167 0.000 1.277 57 V CA -0.200 61.953 62.300 -0.245 0.000 1.096 57 V CB -0.055 31.479 31.823 -0.482 0.000 0.828 57 V HN 0.061 nan 8.190 nan 0.000 0.446 58 I N 2.907 123.408 120.570 -0.116 0.000 2.683 58 I HA 0.378 4.550 4.170 0.004 0.000 0.286 58 I C 1.583 177.674 176.117 -0.043 0.000 1.175 58 I CA 1.814 63.085 61.300 -0.049 0.000 1.429 58 I CB -0.204 37.789 38.000 -0.013 0.000 1.371 58 I HN 0.550 nan 8.210 nan 0.000 0.569 59 G N 5.792 114.573 108.800 -0.032 0.000 2.213 59 G HA2 -0.227 3.736 3.960 0.004 0.000 0.236 59 G HA3 -0.227 3.736 3.960 0.004 0.000 0.236 59 G C 0.524 175.406 174.900 -0.031 0.000 0.991 59 G CA -0.331 44.754 45.100 -0.025 0.000 0.629 59 G HN 0.539 nan 8.290 nan 0.000 0.517 60 K N 0.576 120.948 120.400 -0.048 0.000 2.107 60 K HA 0.326 4.648 4.320 0.004 0.000 0.251 60 K C 0.042 176.612 176.600 -0.050 0.000 1.012 60 K CA -0.610 55.645 56.287 -0.054 0.000 0.920 60 K CB 0.466 32.921 32.500 -0.076 0.000 1.033 60 K HN 0.160 nan 8.250 nan 0.000 0.478 61 N N 2.001 120.665 118.700 -0.060 0.000 2.422 61 N HA -0.003 4.740 4.740 0.004 0.000 0.264 61 N C 0.404 175.835 175.510 -0.131 0.000 1.063 61 N CA 0.025 53.035 53.050 -0.066 0.000 0.959 61 N CB 0.483 38.943 38.487 -0.045 0.000 1.087 61 N HN 0.455 nan 8.380 nan 0.000 0.483 62 F N 4.578 124.281 119.950 -0.412 0.000 2.102 62 F HA -0.104 4.425 4.527 0.003 0.000 0.298 62 F C 1.172 176.550 175.800 -0.702 0.000 1.105 62 F CA 1.533 59.162 58.000 -0.618 0.000 1.239 62 F CB -0.165 38.272 39.000 -0.938 0.000 0.991 62 F HN 0.513 nan 8.300 nan 0.000 0.474 63 F N 0.294 119.994 119.950 -0.418 0.000 2.259 63 F HA -0.010 4.517 4.527 0.001 0.000 0.298 63 F C 2.442 177.928 175.800 -0.522 0.000 1.088 63 F CA 1.380 58.978 58.000 -0.670 0.000 1.358 63 F CB -0.853 37.485 39.000 -1.102 0.000 1.040 63 F HN -0.092 nan 8.300 nan 0.000 0.505 64 K N -0.128 120.144 120.400 -0.213 0.000 2.099 64 K HA -0.065 4.258 4.320 0.004 0.000 0.203 64 K C 1.272 177.751 176.600 -0.201 0.000 1.047 64 K CA 1.418 57.603 56.287 -0.171 0.000 0.963 64 K CB 0.085 32.530 32.500 -0.092 0.000 0.759 64 K HN 0.064 nan 8.250 nan 0.000 0.451 65 D N -0.372 119.908 120.400 -0.200 0.000 2.566 65 D HA -0.032 4.611 4.640 0.004 0.000 0.253 65 D C 1.956 178.137 176.300 -0.198 0.000 0.992 65 D CA 0.728 54.629 54.000 -0.166 0.000 0.940 65 D CB 0.159 40.893 40.800 -0.111 0.000 1.095 65 D HN 0.012 nan 8.370 nan 0.000 0.480 66 V N 0.900 120.663 119.914 -0.251 0.000 2.446 66 V HA 0.149 4.271 4.120 0.004 0.000 0.244 66 V C 1.216 177.087 176.094 -0.371 0.000 1.039 66 V CA 1.250 63.407 62.300 -0.240 0.000 1.045 66 V CB -0.132 31.576 31.823 -0.192 0.000 0.681 66 V HN 0.197 nan 8.190 nan 0.000 0.459 67 A N 0.169 122.577 122.820 -0.686 0.000 3.317 67 A HA 0.530 4.853 4.320 0.004 0.000 0.307 67 A C -1.570 175.559 177.584 -0.759 0.000 1.003 67 A CA -0.801 50.731 52.037 -0.842 0.000 0.882 67 A CB 0.300 18.417 19.000 -1.471 0.000 1.136 67 A HN 0.282 nan 8.150 nan 0.000 0.488 68 P HA -0.163 nan 4.420 nan 0.000 0.219 68 P C 1.747 178.847 177.300 -0.332 0.000 1.146 68 P CA 1.695 64.487 63.100 -0.512 0.000 0.808 68 P CB -0.385 30.932 31.700 -0.639 0.000 0.779 69 C N -0.895 118.224 119.300 -0.301 0.000 2.422 69 C HA 0.001 4.464 4.460 0.004 0.000 0.286 69 C C 2.432 177.456 174.990 0.058 0.000 1.412 69 C CA 1.240 60.225 59.018 -0.056 0.000 1.786 69 C CB -2.408 25.363 27.740 0.052 0.000 1.835 69 C HN 0.352 nan 8.230 nan 0.000 0.533 70 T N -3.449 110.988 114.554 -0.196 0.000 3.107 70 T HA 0.063 4.416 4.350 0.004 0.000 0.249 70 T C 0.335 175.029 174.700 -0.010 0.000 1.096 70 T CA 0.596 62.537 62.100 -0.265 0.000 1.012 70 T CB -0.533 67.700 68.868 -1.059 0.000 0.977 70 T HN 0.497 nan 8.240 nan 0.000 0.527 71 D N 1.950 122.345 120.400 -0.008 0.000 2.508 71 D HA 0.411 5.054 4.640 0.004 0.000 0.224 71 D C -0.774 175.619 176.300 0.154 0.000 1.171 71 D CA 0.122 54.172 54.000 0.083 0.000 1.006 71 D CB -0.241 40.546 40.800 -0.022 0.000 1.073 71 D HN 0.290 nan 8.370 nan 0.000 0.513 72 S N 2.282 118.109 115.700 0.211 0.000 2.565 72 S HA 0.404 4.876 4.470 0.004 0.000 0.269 72 S C -2.203 172.486 174.600 0.148 0.000 1.153 72 S CA -1.114 57.194 58.200 0.179 0.000 0.835 72 S CB 1.594 64.942 63.200 0.248 0.000 1.122 72 S HN 0.011 nan 8.310 nan 0.000 0.462 73 P HA -0.044 nan 4.420 nan 0.000 0.218 73 P C 0.595 177.913 177.300 0.031 0.000 1.148 73 P CA 1.143 64.257 63.100 0.024 0.000 0.822 73 P CB 0.152 31.856 31.700 0.006 0.000 0.784 74 E N -2.868 117.385 120.200 0.088 0.000 2.268 74 E HA -0.089 4.263 4.350 0.004 0.000 0.195 74 E C 1.294 177.850 176.600 -0.074 0.000 0.995 74 E CA 0.859 57.279 56.400 0.032 0.000 0.836 74 E CB -0.280 29.558 29.700 0.231 0.000 0.763 74 E HN 0.259 nan 8.360 nan 0.000 0.491 75 F N -1.963 117.956 119.950 -0.051 0.000 2.102 75 F HA 0.094 4.619 4.527 -0.004 0.000 0.245 75 F C 1.523 177.422 175.800 0.165 0.000 1.049 75 F CA -0.293 57.714 58.000 0.012 0.000 1.227 75 F CB -0.714 38.232 39.000 -0.090 0.000 1.527 75 F HN -0.104 nan 8.300 nan 0.000 0.624 76 Y N 1.645 122.106 120.300 0.269 0.000 2.193 76 Y HA -0.053 4.498 4.550 0.003 0.000 0.285 76 Y C 2.280 178.113 175.900 -0.112 0.000 1.166 76 Y CA 1.736 59.679 58.100 -0.260 0.000 1.181 76 Y CB -1.089 37.054 38.460 -0.528 0.000 0.976 76 Y HN 0.189 nan 8.280 nan 0.000 0.520 77 G N -0.253 108.521 108.800 -0.044 0.000 2.422 77 G HA2 -0.243 3.719 3.960 0.004 0.000 0.218 77 G HA3 -0.243 3.719 3.960 0.004 0.000 0.218 77 G C 1.825 176.676 174.900 -0.083 0.000 1.146 77 G CA 0.797 45.810 45.100 -0.145 0.000 0.769 77 G HN 0.383 nan 8.290 nan 0.000 0.547 78 K N -0.680 119.720 120.400 0.000 0.000 2.097 78 K HA 0.024 4.346 4.320 0.004 0.000 0.205 78 K C 2.118 178.749 176.600 0.052 0.000 1.050 78 K CA 0.814 57.104 56.287 0.005 0.000 0.938 78 K CB -0.252 32.236 32.500 -0.020 0.000 0.718 78 K HN 0.340 nan 8.250 nan 0.000 0.442 79 F N 3.132 123.085 119.950 0.004 0.000 2.075 79 F HA -0.246 4.283 4.527 0.005 0.000 0.297 79 F C 2.229 177.939 175.800 -0.150 0.000 1.113 79 F CA 1.892 59.887 58.000 -0.009 0.000 1.218 79 F CB -0.194 38.914 39.000 0.180 0.000 0.984 79 F HN -0.104 nan 8.300 nan 0.000 0.472 80 K N -0.038 120.285 120.400 -0.129 0.000 2.152 80 K HA -0.233 4.090 4.320 0.004 0.000 0.206 80 K C 2.025 178.461 176.600 -0.273 0.000 1.048 80 K CA 1.918 58.040 56.287 -0.276 0.000 0.933 80 K CB -0.691 31.605 32.500 -0.339 0.000 0.721 80 K HN 0.354 nan 8.250 nan 0.000 0.447 81 E N 0.694 120.772 120.200 -0.204 0.000 2.107 81 E HA -0.071 4.281 4.350 0.004 0.000 0.191 81 E C 2.099 178.602 176.600 -0.162 0.000 0.982 81 E CA 1.234 57.541 56.400 -0.155 0.000 0.809 81 E CB -0.160 29.478 29.700 -0.103 0.000 0.756 81 E HN 0.537 nan 8.360 nan 0.000 0.459 82 G N 0.701 109.378 108.800 -0.206 0.000 2.402 82 G HA2 -0.180 3.783 3.960 0.004 0.000 0.216 82 G HA3 -0.180 3.783 3.960 0.004 0.000 0.216 82 G C 1.759 176.515 174.900 -0.239 0.000 1.162 82 G CA 0.789 45.782 45.100 -0.179 0.000 0.777 82 G HN 0.196 nan 8.290 nan 0.000 0.539 83 V N 1.493 121.085 119.914 -0.537 0.000 2.343 83 V HA -0.118 4.004 4.120 0.004 0.000 0.247 83 V C 3.299 179.292 176.094 -0.168 0.000 1.051 83 V CA 2.064 64.081 62.300 -0.472 0.000 1.036 83 V CB -0.702 30.676 31.823 -0.741 0.000 0.654 83 V HN 0.463 nan 8.190 nan 0.000 0.451 84 A N -1.185 121.531 122.820 -0.174 0.000 1.929 84 A HA -0.153 4.169 4.320 0.004 0.000 0.216 84 A C 2.429 179.978 177.584 -0.059 0.000 1.176 84 A CA 1.968 53.947 52.037 -0.097 0.000 0.628 84 A CB -0.487 18.450 19.000 -0.104 0.000 0.816 84 A HN 0.466 nan 8.150 nan 0.000 0.444 85 S N -1.895 113.768 115.700 -0.062 0.000 2.489 85 S HA 0.283 4.756 4.470 0.004 0.000 0.228 85 S C 1.561 176.157 174.600 -0.006 0.000 0.995 85 S CA 1.014 59.195 58.200 -0.032 0.000 0.934 85 S CB -0.115 63.065 63.200 -0.033 0.000 0.771 85 S HN 1.554 nan 8.310 nan 0.000 0.522 86 G N 2.201 111.007 108.800 0.009 0.000 2.189 86 G HA2 -0.287 3.675 3.960 0.004 0.000 0.267 86 G HA3 -0.287 3.675 3.960 0.004 0.000 0.267 86 G C -0.253 174.685 174.900 0.063 0.000 0.975 86 G CA 0.489 45.619 45.100 0.050 0.000 0.644 86 G HN 0.706 nan 8.290 nan 0.000 0.537 87 N N -1.144 117.587 118.700 0.052 0.000 2.235 87 N HA 0.779 5.521 4.740 0.004 0.000 0.293 87 N C -1.211 174.337 175.510 0.064 0.000 1.083 87 N CA -1.143 51.943 53.050 0.060 0.000 0.801 87 N CB 2.275 40.785 38.487 0.038 0.000 1.559 87 N HN 0.635 nan 8.380 nan 0.000 0.472 88 L N 1.000 122.279 121.223 0.093 0.000 2.588 88 L HA 0.663 5.006 4.340 0.004 0.000 0.263 88 L C -1.875 175.066 176.870 0.118 0.000 0.935 88 L CA -0.158 54.740 54.840 0.096 0.000 0.891 88 L CB 2.011 44.139 42.059 0.114 0.000 1.318 88 L HN 0.909 nan 8.230 nan 0.000 0.409 89 N N 2.532 121.307 118.700 0.125 0.000 2.793 89 N HA 0.462 5.204 4.740 0.004 0.000 0.251 89 N C -1.869 173.760 175.510 0.198 0.000 1.308 89 N CA 0.023 53.178 53.050 0.176 0.000 0.781 89 N CB 1.321 39.902 38.487 0.157 0.000 1.439 89 N HN 0.659 nan 8.380 nan 0.000 0.562 90 T N 2.176 116.888 114.554 0.264 0.000 2.916 90 T HA 0.635 4.988 4.350 0.004 0.000 0.305 90 T C -1.408 173.493 174.700 0.336 0.000 1.119 90 T CA -0.498 61.761 62.100 0.265 0.000 1.008 90 T CB 0.940 69.953 68.868 0.240 0.000 1.129 90 T HN 0.397 nan 8.240 nan 0.000 0.480 91 M N 5.159 124.912 119.600 0.255 0.000 2.393 91 M HA 0.743 5.225 4.480 0.004 0.000 0.299 91 M C -1.935 174.521 176.300 0.261 0.000 1.103 91 M CA -0.759 54.625 55.300 0.140 0.000 0.910 91 M CB 1.353 33.939 32.600 -0.024 0.000 1.659 91 M HN 0.744 nan 8.290 nan 0.000 0.445 92 F N 0.348 120.341 119.950 0.071 0.000 2.741 92 F HA 0.610 5.134 4.527 -0.004 0.000 0.311 92 F C -1.506 174.355 175.800 0.102 0.000 1.149 92 F CA -1.034 57.009 58.000 0.072 0.000 0.930 92 F CB 0.955 39.994 39.000 0.065 0.000 1.312 92 F HN 0.504 nan 8.300 nan 0.000 0.450 93 E N 0.748 121.127 120.200 0.299 0.000 2.283 93 E HA 0.516 4.869 4.350 0.004 0.000 0.271 93 E C -1.898 174.968 176.600 0.444 0.000 1.031 93 E CA -0.736 55.789 56.400 0.208 0.000 0.868 93 E CB 2.040 31.815 29.700 0.126 0.000 1.094 93 E HN 0.623 nan 8.360 nan 0.000 0.401 94 Y N -0.405 119.984 120.300 0.148 0.000 2.656 94 Y HA 0.245 4.813 4.550 0.030 0.000 0.334 94 Y C -1.170 174.804 175.900 0.124 0.000 1.179 94 Y CA -0.549 57.712 58.100 0.267 0.000 1.050 94 Y CB 2.277 41.049 38.460 0.520 0.000 1.308 94 Y HN 0.364 nan 8.280 nan 0.000 0.456 95 T N 4.489 119.022 114.554 -0.036 0.000 2.786 95 T HA 0.447 4.799 4.350 0.004 0.000 0.283 95 T C -1.385 173.535 174.700 0.367 0.000 0.992 95 T CA -0.395 61.743 62.100 0.063 0.000 0.954 95 T CB 0.174 69.028 68.868 -0.025 0.000 0.934 95 T HN 0.226 nan 8.240 nan 0.000 0.440 96 F N 4.418 124.483 119.950 0.192 0.000 2.411 96 F HA 0.345 4.876 4.527 0.006 0.000 0.355 96 F C 1.004 176.877 175.800 0.121 0.000 1.117 96 F CA -1.728 56.388 58.000 0.193 0.000 1.139 96 F CB 0.889 40.007 39.000 0.196 0.000 1.120 96 F HN 0.614 nan 8.300 nan 0.000 0.493 97 D N 1.168 121.735 120.400 0.278 0.000 2.615 97 D HA -0.013 4.630 4.640 0.004 0.000 0.274 97 D C -0.696 175.704 176.300 0.166 0.000 1.512 97 D CA -0.171 53.935 54.000 0.177 0.000 0.803 97 D CB -1.065 39.813 40.800 0.129 0.000 1.182 97 D HN 0.244 nan 8.370 nan 0.000 0.473 98 Y N 2.466 122.776 120.300 0.016 0.000 2.452 98 Y HA 0.331 4.880 4.550 -0.001 0.000 0.348 98 Y C 0.905 176.792 175.900 -0.021 0.000 0.985 98 Y CA 0.151 58.235 58.100 -0.028 0.000 1.214 98 Y CB 0.237 38.642 38.460 -0.090 0.000 1.136 98 Y HN 0.068 nan 8.280 nan 0.000 0.523 99 Q N 3.848 123.412 119.800 -0.394 0.000 2.480 99 Q HA -0.249 4.094 4.340 0.004 0.000 0.265 99 Q C -0.918 174.988 176.000 -0.156 0.000 1.072 99 Q CA 1.375 56.946 55.803 -0.388 0.000 1.018 99 Q CB -1.028 27.321 28.738 -0.647 0.000 1.433 99 Q HN 0.826 nan 8.270 nan 0.000 0.513 100 M N -4.488 115.079 119.600 -0.056 0.000 2.721 100 M HA 0.495 4.978 4.480 0.004 0.000 0.271 100 M C -0.483 175.837 176.300 0.033 0.000 1.259 100 M CA -1.058 54.246 55.300 0.006 0.000 0.835 100 M CB 1.488 34.122 32.600 0.057 0.000 1.689 100 M HN -0.195 nan 8.290 nan 0.000 0.470 101 T N 2.741 117.318 114.554 0.040 0.000 2.902 101 T HA 0.257 4.610 4.350 0.004 0.000 0.301 101 T C -2.450 172.290 174.700 0.067 0.000 1.012 101 T CA -0.121 62.004 62.100 0.042 0.000 1.151 101 T CB -0.260 68.630 68.868 0.036 0.000 0.946 101 T HN 0.393 nan 8.240 nan 0.000 0.542 102 P HA 0.141 nan 4.420 nan 0.000 0.260 102 P C -0.651 176.692 177.300 0.071 0.000 1.185 102 P CA 0.088 63.236 63.100 0.079 0.000 0.763 102 P CB 0.254 31.987 31.700 0.054 0.000 0.776 103 T N 3.693 118.305 114.554 0.098 0.000 2.840 103 T HA 0.297 4.650 4.350 0.004 0.000 0.287 103 T C -0.311 174.387 174.700 -0.004 0.000 0.991 103 T CA -0.783 61.350 62.100 0.055 0.000 0.964 103 T CB 1.237 70.154 68.868 0.081 0.000 0.954 103 T HN 0.188 nan 8.240 nan 0.000 0.438 104 K N 2.944 123.325 120.400 -0.031 0.000 2.205 104 K HA 0.647 4.970 4.320 0.004 0.000 0.279 104 K C -0.306 176.220 176.600 -0.123 0.000 1.027 104 K CA -0.539 55.712 56.287 -0.061 0.000 0.932 104 K CB 0.506 32.987 32.500 -0.032 0.000 1.032 104 K HN 0.512 nan 8.250 nan 0.000 0.466 105 V N -0.139 119.671 119.914 -0.173 0.000 3.159 105 V HA 0.532 4.655 4.120 0.004 0.000 0.308 105 V C -1.298 174.704 176.094 -0.154 0.000 1.190 105 V CA -1.216 60.952 62.300 -0.220 0.000 1.037 105 V CB 1.724 33.296 31.823 -0.418 0.000 1.060 105 V HN 0.743 nan 8.190 nan 0.000 0.437 106 K N 1.211 121.505 120.400 -0.177 0.000 2.240 106 K HA 0.748 5.071 4.320 0.004 0.000 0.271 106 K C -1.310 175.263 176.600 -0.045 0.000 1.018 106 K CA -0.495 55.710 56.287 -0.138 0.000 0.874 106 K CB 1.633 34.002 32.500 -0.219 0.000 1.098 106 K HN 0.715 nan 8.250 nan 0.000 0.458 107 V N 4.361 124.183 119.914 -0.154 0.000 2.483 107 V HA 0.258 4.380 4.120 0.004 0.000 0.295 107 V C -0.544 175.456 176.094 -0.155 0.000 1.035 107 V CA -0.749 61.422 62.300 -0.215 0.000 0.896 107 V CB 1.364 32.751 31.823 -0.727 0.000 0.986 107 V HN 0.798 nan 8.190 nan 0.000 0.447 108 H N 5.468 124.495 119.070 -0.072 0.000 2.800 108 H HA 0.557 5.115 4.556 0.003 0.000 0.322 108 H C -1.111 174.188 175.328 -0.048 0.000 0.979 108 H CA -0.879 55.114 56.048 -0.093 0.000 1.277 108 H CB 1.221 30.818 29.762 -0.276 0.000 1.484 108 H HN 0.554 nan 8.280 nan 0.000 0.512 109 M N 5.036 124.634 119.600 -0.004 0.000 2.268 109 M HA 0.300 4.782 4.480 0.004 0.000 0.344 109 M C -0.839 175.408 176.300 -0.088 0.000 1.106 109 M CA -0.358 54.910 55.300 -0.053 0.000 1.010 109 M CB 1.975 34.655 32.600 0.133 0.000 1.649 109 M HN 0.490 nan 8.290 nan 0.000 0.443 110 K N 2.457 122.801 120.400 -0.092 0.000 2.542 110 K HA 0.330 4.653 4.320 0.004 0.000 0.259 110 K C -1.268 175.432 176.600 0.165 0.000 0.932 110 K CA -0.794 55.508 56.287 0.025 0.000 0.820 110 K CB 2.625 35.086 32.500 -0.067 0.000 1.345 110 K HN 0.612 nan 8.250 nan 0.000 0.432 111 K N 2.084 122.588 120.400 0.172 0.000 2.436 111 K HA 0.230 4.552 4.320 0.004 0.000 0.275 111 K C -0.562 176.072 176.600 0.057 0.000 0.999 111 K CA -0.003 56.330 56.287 0.078 0.000 0.980 111 K CB 0.790 33.309 32.500 0.033 0.000 0.919 111 K HN 0.644 nan 8.250 nan 0.000 0.484 112 A N 4.210 126.954 122.820 -0.126 0.000 2.286 112 A HA 0.112 4.435 4.320 0.004 0.000 0.286 112 A C 1.144 178.718 177.584 -0.016 0.000 1.097 112 A CA -0.698 51.333 52.037 -0.010 0.000 0.821 112 A CB 0.616 19.400 19.000 -0.359 0.000 1.076 112 A HN 0.878 nan 8.150 nan 0.000 0.490 113 L N 1.094 122.369 121.223 0.086 0.000 1.989 113 L HA -0.074 4.268 4.340 0.004 0.000 0.211 113 L C 1.447 178.303 176.870 -0.023 0.000 1.071 113 L CA 1.863 56.727 54.840 0.040 0.000 0.749 113 L CB -1.003 41.099 42.059 0.073 0.000 0.890 113 L HN 0.743 nan 8.230 nan 0.000 0.431 114 S N -0.589 115.090 115.700 -0.035 0.000 2.572 114 S HA 0.206 4.679 4.470 0.004 0.000 0.267 114 S C 1.217 175.740 174.600 -0.129 0.000 1.361 114 S CA -0.005 58.154 58.200 -0.069 0.000 1.009 114 S CB 0.686 63.843 63.200 -0.072 0.000 0.888 114 S HN 0.624 nan 8.310 nan 0.000 0.553 115 G N 1.187 109.923 108.800 -0.107 0.000 3.993 115 G HA2 -0.262 3.700 3.960 0.004 0.000 0.231 115 G HA3 -0.262 3.700 3.960 0.004 0.000 0.231 115 G C 0.014 174.805 174.900 -0.181 0.000 0.886 115 G CA 1.185 46.219 45.100 -0.111 0.000 0.729 115 G HN 0.773 nan 8.290 nan 0.000 1.434 116 D N 0.047 120.349 120.400 -0.163 0.000 2.973 116 D HA 0.472 5.115 4.640 0.004 0.000 0.263 116 D C -0.051 176.082 176.300 -0.278 0.000 1.266 116 D CA 0.117 54.006 54.000 -0.185 0.000 0.975 116 D CB 0.078 40.867 40.800 -0.017 0.000 1.032 116 D HN 0.434 nan 8.370 nan 0.000 0.510 117 S N -0.049 115.310 115.700 -0.569 0.000 2.548 117 S HA 0.667 5.139 4.470 0.004 0.000 0.286 117 S C -0.985 173.064 174.600 -0.918 0.000 1.098 117 S CA -0.838 57.035 58.200 -0.545 0.000 0.930 117 S CB 1.235 64.178 63.200 -0.427 0.000 1.070 117 S HN 0.099 nan 8.310 nan 0.000 0.480 118 Y N -0.569 119.576 120.300 -0.258 0.000 2.492 118 Y HA 0.581 5.133 4.550 0.005 0.000 0.346 118 Y C -0.978 174.713 175.900 -0.349 0.000 0.997 118 Y CA -0.952 57.036 58.100 -0.188 0.000 1.025 118 Y CB 1.328 39.844 38.460 0.093 0.000 1.263 118 Y HN 0.790 nan 8.280 nan 0.000 0.454 119 W N 1.813 123.053 121.300 -0.100 0.000 2.496 119 W HA 0.729 5.390 4.660 0.002 0.000 0.327 119 W C -1.107 175.041 176.519 -0.618 0.000 1.086 119 W CA -0.888 56.165 57.345 -0.486 0.000 1.222 119 W CB 1.681 30.601 29.460 -0.900 0.000 1.304 119 W HN 0.118 nan 8.180 nan 0.000 0.547 120 V N 4.599 124.292 119.914 -0.368 0.000 2.380 120 V HA 0.340 4.463 4.120 0.004 0.000 0.286 120 V C -0.820 175.108 176.094 -0.277 0.000 1.015 120 V CA -0.929 61.195 62.300 -0.294 0.000 0.834 120 V CB 0.115 31.850 31.823 -0.148 0.000 1.009 120 V HN 0.239 nan 8.190 nan 0.000 0.428 121 F N 3.885 123.883 119.950 0.080 0.000 2.421 121 F HA 0.779 5.307 4.527 0.002 0.000 0.337 121 F C 0.128 176.106 175.800 0.296 0.000 1.105 121 F CA -1.074 57.003 58.000 0.128 0.000 1.049 121 F CB 1.817 40.697 39.000 -0.199 0.000 1.139 121 F HN 0.162 nan 8.300 nan 0.000 0.479 122 V N 2.693 122.943 119.914 0.559 0.000 2.760 122 V HA 0.643 4.765 4.120 0.004 0.000 0.309 122 V C -0.765 175.460 176.094 0.218 0.000 1.077 122 V CA -1.158 61.352 62.300 0.351 0.000 0.910 122 V CB 2.110 34.105 31.823 0.288 0.000 1.008 122 V HN 0.806 nan 8.190 nan 0.000 0.424 123 K N 2.847 123.195 120.400 -0.087 0.000 2.512 123 K HA 0.754 5.076 4.320 0.004 0.000 0.263 123 K C -0.889 175.587 176.600 -0.207 0.000 0.966 123 K CA -1.127 55.042 56.287 -0.196 0.000 0.851 123 K CB 2.360 34.567 32.500 -0.489 0.000 1.395 123 K HN 0.429 nan 8.250 nan 0.000 0.440 124 R N 0.827 121.245 120.500 -0.137 0.000 2.594 124 R HA 0.305 4.647 4.340 0.004 0.000 0.272 124 R C 0.223 176.440 176.300 -0.139 0.000 1.074 124 R CA -0.371 55.661 56.100 -0.114 0.000 1.105 124 R CB 0.967 31.230 30.300 -0.062 0.000 1.008 124 R HN 0.597 nan 8.270 nan 0.000 0.472 125 V N 0.000 119.847 119.914 -0.112 0.000 2.409 125 V HA 0.000 4.123 4.120 0.004 0.000 0.244 125 V CA 0.000 62.242 62.300 -0.096 0.000 1.235 125 V CB 0.000 31.765 31.823 -0.096 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556