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 2d02_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEHVAFGSED IENTLAKMDD GQLDGLAFGA IQLDGDGNIL QYNAAEGDIT DATA SEQUENCE GQDPKQVIGK 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 0.000 176.341 176.300 0.069 0.000 1.140 1 M CA 0.000 55.329 55.300 0.049 0.000 0.988 1 M CB 0.000 32.630 32.600 0.051 0.000 1.302 2 E N 1.302 121.516 120.200 0.024 0.000 2.415 2 E HA 0.299 4.667 4.350 0.030 0.000 0.262 2 E C -0.185 176.442 176.600 0.044 0.000 1.038 2 E CA 0.511 56.894 56.400 -0.029 0.000 0.921 2 E CB 0.127 29.800 29.700 -0.045 0.000 0.950 2 E HN 0.692 nan 8.360 nan 0.000 0.438 3 H N 0.416 119.479 119.070 -0.012 0.000 2.901 3 H HA 0.365 4.939 4.556 0.029 0.000 0.227 3 H C -0.853 174.471 175.328 -0.007 0.000 1.390 3 H CA -0.856 55.188 56.048 -0.007 0.000 1.120 3 H CB -0.346 29.411 29.762 -0.009 0.000 2.131 3 H HN 0.360 nan 8.280 nan 0.000 0.549 4 V N 1.088 120.961 119.914 -0.068 0.000 2.686 4 V HA 0.757 4.894 4.120 0.030 0.000 0.295 4 V C 0.137 176.270 176.094 0.064 0.000 1.055 4 V CA 0.299 62.558 62.300 -0.069 0.000 1.050 4 V CB 0.665 32.434 31.823 -0.090 0.000 0.984 4 V HN 0.855 nan 8.190 nan 0.000 0.482 5 A N 5.217 128.019 122.820 -0.031 0.000 2.532 5 A HA 0.720 5.058 4.320 0.030 0.000 0.290 5 A C -0.817 176.497 177.584 -0.450 0.000 1.143 5 A CA -0.782 51.248 52.037 -0.013 0.000 0.728 5 A CB 0.992 20.000 19.000 0.014 0.000 1.317 5 A HN 0.989 nan 8.150 nan 0.000 0.414 6 F N 1.313 120.817 119.950 -0.744 0.000 2.602 6 F HA 0.394 4.942 4.527 0.035 0.000 0.385 6 F C 1.447 176.953 175.800 -0.490 0.000 1.063 6 F CA 1.895 59.349 58.000 -0.910 0.000 1.233 6 F CB 0.304 38.974 39.000 -0.550 0.000 1.067 6 F HN 1.471 nan 8.300 nan 0.000 0.564 7 G N 2.872 111.147 108.800 -0.875 0.000 2.176 7 G HA2 -0.274 3.704 3.960 0.030 0.000 0.253 7 G HA3 -0.274 3.704 3.960 0.030 0.000 0.253 7 G C 0.377 175.068 174.900 -0.349 0.000 0.979 7 G CA 0.098 44.862 45.100 -0.560 0.000 0.641 7 G HN 0.835 nan 8.290 nan 0.000 0.530 8 S N 1.074 116.573 115.700 -0.335 0.000 2.563 8 S HA 0.284 4.771 4.470 0.030 0.000 0.294 8 S C 1.634 176.136 174.600 -0.164 0.000 1.279 8 S CA 0.680 58.752 58.200 -0.214 0.000 1.069 8 S CB 0.914 63.980 63.200 -0.223 0.000 0.828 8 S HN 0.724 nan 8.310 nan 0.000 0.497 9 E N 1.948 122.085 120.200 -0.105 0.000 2.265 9 E HA -0.190 4.178 4.350 0.030 0.000 0.196 9 E C 0.223 176.798 176.600 -0.043 0.000 0.996 9 E CA 1.293 57.655 56.400 -0.063 0.000 0.832 9 E CB -0.168 29.506 29.700 -0.043 0.000 0.756 9 E HN 0.700 nan 8.360 nan 0.000 0.491 10 D N 0.522 120.880 120.400 -0.069 0.000 2.593 10 D HA 0.059 4.716 4.640 0.030 0.000 0.241 10 D C 1.332 177.578 176.300 -0.090 0.000 1.257 10 D CA -0.513 53.452 54.000 -0.057 0.000 0.828 10 D CB -0.357 40.412 40.800 -0.052 0.000 1.049 10 D HN 0.298 nan 8.370 nan 0.000 0.490 11 I N 1.367 121.855 120.570 -0.137 0.000 2.248 11 I HA -0.317 3.870 4.170 0.030 0.000 0.248 11 I C 2.203 178.216 176.117 -0.174 0.000 1.107 11 I CA 1.759 62.917 61.300 -0.236 0.000 1.373 11 I CB 0.213 37.945 38.000 -0.446 0.000 1.055 11 I HN 0.031 nan 8.210 nan 0.000 0.418 12 E N 0.723 120.896 120.200 -0.044 0.000 2.204 12 E HA -0.249 4.119 4.350 0.030 0.000 0.194 12 E C 1.469 178.120 176.600 0.084 0.000 0.989 12 E CA 1.303 57.756 56.400 0.088 0.000 0.824 12 E CB -0.824 29.006 29.700 0.217 0.000 0.756 12 E HN 0.562 nan 8.360 nan 0.000 0.477 13 N N 0.922 119.635 118.700 0.022 0.000 2.106 13 N HA -0.071 4.686 4.740 0.030 0.000 0.188 13 N C 1.835 177.341 175.510 -0.006 0.000 1.029 13 N CA 2.130 55.189 53.050 0.015 0.000 0.848 13 N CB -0.809 37.674 38.487 -0.007 0.000 1.007 13 N HN 0.250 nan 8.380 nan 0.000 0.423 14 T N 1.658 116.177 114.554 -0.058 0.000 2.708 14 T HA -0.062 4.306 4.350 0.030 0.000 0.266 14 T C 1.924 176.595 174.700 -0.048 0.000 1.037 14 T CA 0.775 62.829 62.100 -0.076 0.000 1.146 14 T CB -0.262 68.526 68.868 -0.134 0.000 0.865 14 T HN 0.018 nan 8.240 nan 0.000 0.435 15 L N 1.029 122.208 121.223 -0.072 0.000 2.201 15 L HA 0.164 4.522 4.340 0.030 0.000 0.212 15 L C 2.688 179.641 176.870 0.139 0.000 1.105 15 L CA 0.925 55.735 54.840 -0.050 0.000 0.775 15 L CB -0.979 40.865 42.059 -0.358 0.000 0.913 15 L HN 0.230 nan 8.230 nan 0.000 0.440 16 A N -0.789 122.126 122.820 0.159 0.000 2.019 16 A HA -0.188 4.149 4.320 0.030 0.000 0.219 16 A C 2.077 179.720 177.584 0.097 0.000 1.164 16 A CA 1.470 53.604 52.037 0.162 0.000 0.644 16 A CB -0.327 18.746 19.000 0.122 0.000 0.805 16 A HN 0.412 nan 8.150 nan 0.000 0.449 17 K N -1.295 119.140 120.400 0.059 0.000 2.399 17 K HA 0.355 4.692 4.320 0.030 0.000 0.204 17 K C -0.208 176.410 176.600 0.030 0.000 1.023 17 K CA -0.151 56.157 56.287 0.036 0.000 1.127 17 K CB 0.387 32.897 32.500 0.017 0.000 0.856 17 K HN 0.441 nan 8.250 nan 0.000 0.514 18 M N 1.728 121.353 119.600 0.042 0.000 2.423 18 M HA 0.117 4.615 4.480 0.030 0.000 0.335 18 M C -0.360 175.972 176.300 0.053 0.000 1.177 18 M CA -0.848 54.472 55.300 0.032 0.000 1.038 18 M CB 1.403 34.011 32.600 0.014 0.000 1.641 18 M HN 0.072 nan 8.290 nan 0.000 0.455 19 D N 0.364 120.787 120.400 0.039 0.000 2.466 19 D HA 0.173 4.830 4.640 0.030 0.000 0.262 19 D C 0.154 176.483 176.300 0.049 0.000 1.177 19 D CA -0.448 53.579 54.000 0.045 0.000 1.035 19 D CB 0.466 41.285 40.800 0.031 0.000 1.105 19 D HN 0.469 nan 8.370 nan 0.000 0.551 20 D N -0.035 120.396 120.400 0.051 0.000 2.123 20 D HA -0.084 4.573 4.640 0.030 0.000 0.196 20 D C 2.091 178.412 176.300 0.035 0.000 0.992 20 D CA 1.738 55.771 54.000 0.055 0.000 0.833 20 D CB -0.948 39.884 40.800 0.053 0.000 0.954 20 D HN 0.660 nan 8.370 nan 0.000 0.455 21 G N 0.607 109.421 108.800 0.023 0.000 2.440 21 G HA2 -0.310 3.668 3.960 0.030 0.000 0.218 21 G HA3 -0.310 3.668 3.960 0.030 0.000 0.218 21 G C 1.606 176.503 174.900 -0.004 0.000 1.154 21 G CA 0.596 45.703 45.100 0.010 0.000 0.767 21 G HN 0.290 nan 8.290 nan 0.000 0.552 22 Q N -0.418 119.379 119.800 -0.004 0.000 2.079 22 Q HA 0.095 4.452 4.340 0.030 0.000 0.200 22 Q C 2.701 178.670 176.000 -0.052 0.000 0.974 22 Q CA 0.649 56.437 55.803 -0.025 0.000 0.840 22 Q CB -0.209 28.518 28.738 -0.018 0.000 0.898 22 Q HN 0.449 nan 8.270 nan 0.000 0.430 23 L N 0.795 122.004 121.223 -0.024 0.000 2.042 23 L HA -0.225 4.132 4.340 0.030 0.000 0.210 23 L C 1.592 178.417 176.870 -0.075 0.000 1.076 23 L CA 0.939 55.754 54.840 -0.043 0.000 0.749 23 L CB -0.399 41.693 42.059 0.055 0.000 0.893 23 L HN 0.189 nan 8.230 nan 0.000 0.432 24 D N -0.087 120.293 120.400 -0.033 0.000 2.348 24 D HA -0.075 4.583 4.640 0.030 0.000 0.216 24 D C 1.958 178.222 176.300 -0.060 0.000 0.970 24 D CA 1.103 55.084 54.000 -0.032 0.000 0.889 24 D CB 0.013 40.813 40.800 0.001 0.000 0.912 24 D HN 0.353 nan 8.370 nan 0.000 0.524 25 G N -0.195 108.558 108.800 -0.077 0.000 3.042 25 G HA2 0.112 4.090 3.960 0.030 0.000 0.212 25 G HA3 0.112 4.090 3.960 0.030 0.000 0.212 25 G C 0.715 175.531 174.900 -0.139 0.000 1.166 25 G CA -0.270 44.781 45.100 -0.082 0.000 0.767 25 G HN 0.165 nan 8.290 nan 0.000 0.546 26 L N 0.751 121.827 121.223 -0.246 0.000 2.456 26 L HA 0.267 4.625 4.340 0.030 0.000 0.272 26 L C 1.930 178.584 176.870 -0.359 0.000 1.189 26 L CA -0.393 54.178 54.840 -0.447 0.000 0.846 26 L CB 1.171 42.682 42.059 -0.913 0.000 1.111 26 L HN 0.123 nan 8.230 nan 0.000 0.475 27 A N 3.595 126.268 122.820 -0.245 0.000 2.066 27 A HA 0.002 4.340 4.320 0.030 0.000 0.218 27 A C 0.563 178.164 177.584 0.028 0.000 1.157 27 A CA 0.603 52.612 52.037 -0.047 0.000 0.670 27 A CB -0.495 18.547 19.000 0.070 0.000 0.804 27 A HN 0.589 nan 8.150 nan 0.000 0.453 28 F N -2.017 117.959 119.950 0.042 0.000 2.432 28 F HA 0.711 5.253 4.527 0.026 0.000 0.329 28 F C 0.684 176.552 175.800 0.113 0.000 1.076 28 F CA -1.495 56.563 58.000 0.096 0.000 1.018 28 F CB 0.234 39.361 39.000 0.211 0.000 1.201 28 F HN 0.010 nan 8.300 nan 0.000 0.489 29 G N 0.625 109.597 108.800 0.286 0.000 2.432 29 G HA2 0.430 4.407 3.960 0.030 0.000 0.239 29 G HA3 0.430 4.407 3.960 0.030 0.000 0.239 29 G C -1.021 174.091 174.900 0.354 0.000 1.291 29 G CA -0.057 45.158 45.100 0.191 0.000 0.863 29 G HN 1.177 nan 8.290 nan 0.000 0.560 30 A N 2.204 125.130 122.820 0.177 0.000 2.402 30 A HA 0.693 5.031 4.320 0.030 0.000 0.291 30 A C -0.569 177.096 177.584 0.135 0.000 1.051 30 A CA -0.547 51.677 52.037 0.310 0.000 0.716 30 A CB 1.063 20.272 19.000 0.348 0.000 1.223 30 A HN 0.664 nan 8.150 nan 0.000 0.425 31 I N 1.289 121.915 120.570 0.093 0.000 2.545 31 I HA 0.449 4.637 4.170 0.030 0.000 0.292 31 I C -0.151 175.973 176.117 0.012 0.000 1.040 31 I CA -0.501 60.794 61.300 -0.008 0.000 1.068 31 I CB 2.330 40.206 38.000 -0.207 0.000 1.251 31 I HN 0.780 nan 8.210 nan 0.000 0.424 32 Q N 6.048 125.791 119.800 -0.096 0.000 2.316 32 Q HA 0.682 5.039 4.340 0.030 0.000 0.264 32 Q C -1.784 174.094 176.000 -0.203 0.000 0.987 32 Q CA -0.606 54.979 55.803 -0.363 0.000 0.852 32 Q CB 1.781 30.127 28.738 -0.653 0.000 1.287 32 Q HN 0.593 nan 8.270 nan 0.000 0.448 33 L N 2.744 123.888 121.223 -0.132 0.000 2.333 33 L HA 0.478 4.836 4.340 0.030 0.000 0.269 33 L C -0.156 176.824 176.870 0.183 0.000 1.010 33 L CA -1.200 53.651 54.840 0.018 0.000 0.818 33 L CB 1.580 43.656 42.059 0.029 0.000 1.306 33 L HN 0.795 nan 8.230 nan 0.000 0.430 34 D N 0.690 121.205 120.400 0.191 0.000 2.433 34 D HA 0.095 4.753 4.640 0.030 0.000 0.255 34 D C 1.190 177.768 176.300 0.463 0.000 1.226 34 D CA -0.253 53.911 54.000 0.274 0.000 1.015 34 D CB 0.815 41.703 40.800 0.146 0.000 1.091 34 D HN 0.568 nan 8.370 nan 0.000 0.527 35 G N -1.134 107.903 108.800 0.395 0.000 2.509 35 G HA2 -0.177 3.801 3.960 0.030 0.000 0.218 35 G HA3 -0.177 3.801 3.960 0.030 0.000 0.218 35 G C 0.755 175.818 174.900 0.272 0.000 1.124 35 G CA 0.323 45.552 45.100 0.216 0.000 0.776 35 G HN 0.498 nan 8.290 nan 0.000 0.547 36 D N -0.034 120.536 120.400 0.284 0.000 2.339 36 D HA 0.167 4.824 4.640 0.030 0.000 0.217 36 D C 1.942 178.458 176.300 0.360 0.000 1.050 36 D CA 0.795 54.961 54.000 0.277 0.000 0.856 36 D CB 0.255 41.158 40.800 0.172 0.000 0.922 36 D HN 0.353 nan 8.370 nan 0.000 0.518 37 G N 1.234 110.273 108.800 0.399 0.000 2.141 37 G HA2 -0.247 3.731 3.960 0.030 0.000 0.242 37 G HA3 -0.247 3.731 3.960 0.030 0.000 0.242 37 G C 0.174 175.133 174.900 0.099 0.000 0.982 37 G CA -0.442 44.821 45.100 0.272 0.000 0.662 37 G HN 0.184 nan 8.290 nan 0.000 0.527 38 N N 0.281 119.045 118.700 0.107 0.000 2.530 38 N HA 0.363 5.121 4.740 0.030 0.000 0.273 38 N C 0.693 176.213 175.510 0.015 0.000 1.173 38 N CA -0.026 53.052 53.050 0.046 0.000 0.967 38 N CB 0.873 39.389 38.487 0.049 0.000 1.109 38 N HN 0.322 nan 8.380 nan 0.000 0.453 39 I N 2.761 123.329 120.570 -0.002 0.000 2.452 39 I HA -0.007 4.180 4.170 0.030 0.000 0.287 39 I C 1.443 177.558 176.117 -0.004 0.000 1.079 39 I CA -0.077 61.221 61.300 -0.004 0.000 1.387 39 I CB 0.606 38.619 38.000 0.022 0.000 1.404 39 I HN 0.367 nan 8.210 nan 0.000 0.522 40 L N 5.352 126.563 121.223 -0.019 0.000 2.316 40 L HA 0.206 4.564 4.340 0.030 0.000 0.207 40 L C 0.576 177.445 176.870 -0.003 0.000 1.070 40 L CA 0.502 55.326 54.840 -0.028 0.000 0.820 40 L CB -0.095 41.919 42.059 -0.076 0.000 0.992 40 L HN 0.618 nan 8.230 nan 0.000 0.466 41 Q N -1.247 118.564 119.800 0.018 0.000 2.416 41 Q HA 0.440 4.798 4.340 0.030 0.000 0.281 41 Q C -1.892 174.226 176.000 0.198 0.000 1.067 41 Q CA -0.634 55.223 55.803 0.091 0.000 0.809 41 Q CB 3.192 31.976 28.738 0.077 0.000 1.418 41 Q HN -0.033 nan 8.270 nan 0.000 0.411 42 Y N 2.248 122.581 120.300 0.056 0.000 2.287 42 Y HA 0.191 4.757 4.550 0.026 0.000 0.321 42 Y C -1.168 174.777 175.900 0.076 0.000 1.173 42 Y CA -0.824 57.315 58.100 0.065 0.000 1.124 42 Y CB 0.942 39.427 38.460 0.041 0.000 1.201 42 Y HN 0.814 nan 8.280 nan 0.000 0.421 43 N N 3.195 121.906 118.700 0.019 0.000 2.413 43 N HA 0.380 5.137 4.740 0.030 0.000 0.266 43 N C 0.844 176.380 175.510 0.044 0.000 1.238 43 N CA 0.235 53.311 53.050 0.044 0.000 0.972 43 N CB 1.211 39.699 38.487 0.003 0.000 1.210 43 N HN 0.650 nan 8.380 nan 0.000 0.547 44 A N 0.323 123.167 122.820 0.041 0.000 1.902 44 A HA 0.008 4.346 4.320 0.030 0.000 0.217 44 A C 2.204 179.810 177.584 0.035 0.000 1.181 44 A CA 2.291 54.359 52.037 0.052 0.000 0.623 44 A CB -1.429 17.588 19.000 0.029 0.000 0.818 44 A HN 0.900 nan 8.150 nan 0.000 0.443 45 A N -0.336 122.480 122.820 -0.007 0.000 1.902 45 A HA -0.171 4.167 4.320 0.030 0.000 0.217 45 A C 1.975 179.572 177.584 0.023 0.000 1.181 45 A CA 2.183 54.221 52.037 0.001 0.000 0.623 45 A CB -0.484 18.499 19.000 -0.029 0.000 0.818 45 A HN 0.551 nan 8.150 nan 0.000 0.443 46 E N -0.078 120.098 120.200 -0.039 0.000 2.077 46 E HA -0.055 4.313 4.350 0.030 0.000 0.193 46 E C 2.002 178.644 176.600 0.070 0.000 0.989 46 E CA 1.533 57.876 56.400 -0.095 0.000 0.800 46 E CB -0.782 28.600 29.700 -0.530 0.000 0.746 46 E HN 0.410 nan 8.360 nan 0.000 0.452 47 G N 0.206 109.119 108.800 0.189 0.000 2.432 47 G HA2 -0.255 3.723 3.960 0.030 0.000 0.219 47 G HA3 -0.255 3.723 3.960 0.030 0.000 0.219 47 G C 1.203 176.208 174.900 0.175 0.000 1.135 47 G CA 1.015 46.307 45.100 0.321 0.000 0.767 47 G HN 0.239 nan 8.290 nan 0.000 0.550 48 D N 0.613 121.084 120.400 0.119 0.000 2.123 48 D HA -0.039 4.619 4.640 0.030 0.000 0.200 48 D C 2.567 178.926 176.300 0.098 0.000 0.976 48 D CA 0.336 54.389 54.000 0.089 0.000 0.831 48 D CB -0.170 40.667 40.800 0.062 0.000 0.974 48 D HN 0.359 nan 8.370 nan 0.000 0.469 49 I N 0.894 121.534 120.570 0.117 0.000 2.208 49 I HA -0.241 3.947 4.170 0.030 0.000 0.245 49 I C 2.118 178.334 176.117 0.165 0.000 1.097 49 I CA 1.632 63.018 61.300 0.143 0.000 1.363 49 I CB -0.301 37.809 38.000 0.184 0.000 1.051 49 I HN 0.082 nan 8.210 nan 0.000 0.413 50 T N -2.061 112.604 114.554 0.185 0.000 3.105 50 T HA 0.330 4.698 4.350 0.030 0.000 0.253 50 T C 1.274 176.042 174.700 0.113 0.000 1.047 50 T CA 0.206 62.409 62.100 0.171 0.000 0.944 50 T CB 0.195 69.197 68.868 0.222 0.000 1.016 50 T HN 0.520 nan 8.240 nan 0.000 0.544 51 G N 2.109 110.968 108.800 0.099 0.000 2.338 51 G HA2 -0.194 3.784 3.960 0.030 0.000 0.296 51 G HA3 -0.194 3.784 3.960 0.030 0.000 0.296 51 G C -0.319 174.608 174.900 0.046 0.000 1.040 51 G CA 0.514 45.651 45.100 0.062 0.000 1.004 51 G HN 1.104 nan 8.290 nan 0.000 0.509 52 Q N -1.537 118.301 119.800 0.063 0.000 2.737 52 Q HA 0.573 4.931 4.340 0.030 0.000 0.307 52 Q C -1.815 174.212 176.000 0.046 0.000 0.905 52 Q CA -1.157 54.664 55.803 0.030 0.000 0.753 52 Q CB 0.912 29.648 28.738 -0.004 0.000 1.463 52 Q HN 0.074 nan 8.270 nan 0.000 0.455 53 D N 0.615 121.021 120.400 0.010 0.000 2.295 53 D HA 0.262 4.919 4.640 0.030 0.000 0.248 53 D C -1.750 174.540 176.300 -0.016 0.000 1.154 53 D CA -2.014 51.995 54.000 0.016 0.000 0.857 53 D CB 1.637 42.437 40.800 -0.000 0.000 1.117 53 D HN 0.229 nan 8.370 nan 0.000 0.468 54 P HA -0.223 nan 4.420 nan 0.000 0.217 54 P C 1.123 178.386 177.300 -0.061 0.000 1.151 54 P CA 1.989 65.114 63.100 0.042 0.000 0.849 54 P CB 0.075 31.916 31.700 0.234 0.000 0.787 55 K N -0.155 120.234 120.400 -0.020 0.000 2.209 55 K HA -0.169 4.168 4.320 0.030 0.000 0.204 55 K C 1.914 178.475 176.600 -0.064 0.000 1.048 55 K CA 1.317 57.587 56.287 -0.029 0.000 0.940 55 K CB -0.753 31.742 32.500 -0.009 0.000 0.729 55 K HN 0.185 nan 8.250 nan 0.000 0.451 56 Q N 0.922 120.670 119.800 -0.086 0.000 2.297 56 Q HA -0.059 4.298 4.340 0.030 0.000 0.204 56 Q C 2.028 177.946 176.000 -0.138 0.000 0.962 56 Q CA 1.455 57.201 55.803 -0.095 0.000 0.879 56 Q CB 0.237 28.924 28.738 -0.084 0.000 0.947 56 Q HN 0.474 nan 8.270 nan 0.000 0.462 57 V N -3.171 116.608 119.914 -0.226 0.000 3.621 57 V HA 0.136 4.274 4.120 0.030 0.000 0.263 57 V C 0.807 176.781 176.094 -0.200 0.000 1.272 57 V CA -0.367 61.768 62.300 -0.276 0.000 1.080 57 V CB 0.023 31.530 31.823 -0.525 0.000 0.816 57 V HN 0.020 nan 8.190 nan 0.000 0.451 58 I N 2.947 123.429 120.570 -0.147 0.000 2.775 58 I HA 0.360 4.548 4.170 0.030 0.000 0.290 58 I C 1.736 177.821 176.117 -0.052 0.000 1.203 58 I CA 1.777 63.039 61.300 -0.064 0.000 1.433 58 I CB -0.513 37.471 38.000 -0.027 0.000 1.354 58 I HN 0.563 nan 8.210 nan 0.000 0.579 59 G N 5.664 114.444 108.800 -0.033 0.000 2.253 59 G HA2 -0.266 3.712 3.960 0.030 0.000 0.251 59 G HA3 -0.266 3.712 3.960 0.030 0.000 0.251 59 G C 0.592 175.474 174.900 -0.031 0.000 0.998 59 G CA -0.058 45.026 45.100 -0.026 0.000 0.621 59 G HN 0.563 nan 8.290 nan 0.000 0.524 60 K N 0.676 121.046 120.400 -0.050 0.000 2.138 60 K HA 0.311 4.649 4.320 0.030 0.000 0.251 60 K C 0.113 176.685 176.600 -0.046 0.000 1.015 60 K CA -0.544 55.709 56.287 -0.057 0.000 0.917 60 K CB 0.434 32.883 32.500 -0.085 0.000 1.021 60 K HN 0.178 nan 8.250 nan 0.000 0.485 61 N N 1.994 120.661 118.700 -0.056 0.000 2.422 61 N HA -0.006 4.751 4.740 0.030 0.000 0.264 61 N C 0.372 175.809 175.510 -0.121 0.000 1.063 61 N CA 0.003 53.023 53.050 -0.049 0.000 0.959 61 N CB 0.467 38.936 38.487 -0.031 0.000 1.087 61 N HN 0.486 nan 8.380 nan 0.000 0.483 62 F N 4.623 124.365 119.950 -0.347 0.000 2.095 62 F HA -0.137 4.407 4.527 0.028 0.000 0.298 62 F C 1.112 176.504 175.800 -0.680 0.000 1.104 62 F CA 1.647 59.302 58.000 -0.576 0.000 1.232 62 F CB -0.116 38.377 39.000 -0.845 0.000 0.987 62 F HN 0.512 nan 8.300 nan 0.000 0.475 63 F N 0.249 119.988 119.950 -0.351 0.000 2.456 63 F HA 0.036 4.579 4.527 0.026 0.000 0.298 63 F C 2.339 177.811 175.800 -0.547 0.000 1.104 63 F CA 1.086 58.730 58.000 -0.593 0.000 1.435 63 F CB -0.692 37.816 39.000 -0.820 0.000 1.078 63 F HN -0.063 nan 8.300 nan 0.000 0.546 64 K N 0.547 120.788 120.400 -0.264 0.000 2.078 64 K HA -0.080 4.258 4.320 0.030 0.000 0.203 64 K C 0.885 177.310 176.600 -0.291 0.000 1.043 64 K CA 1.811 57.954 56.287 -0.240 0.000 0.960 64 K CB 0.026 32.437 32.500 -0.148 0.000 0.761 64 K HN 0.331 nan 8.250 nan 0.000 0.448 65 D N -1.160 119.071 120.400 -0.281 0.000 2.469 65 D HA -0.006 4.652 4.640 0.030 0.000 0.240 65 D C 1.542 177.695 176.300 -0.244 0.000 1.087 65 D CA -0.111 53.744 54.000 -0.241 0.000 0.876 65 D CB 0.377 41.097 40.800 -0.132 0.000 1.160 65 D HN -0.025 nan 8.370 nan 0.000 0.497 66 V N 0.368 120.090 119.914 -0.320 0.000 2.575 66 V HA 0.356 4.494 4.120 0.030 0.000 0.242 66 V C 1.326 177.176 176.094 -0.408 0.000 1.045 66 V CA 1.173 63.307 62.300 -0.276 0.000 1.065 66 V CB 0.100 31.763 31.823 -0.267 0.000 0.717 66 V HN 0.387 nan 8.190 nan 0.000 0.467 67 A N 0.397 122.738 122.820 -0.797 0.000 3.253 67 A HA 0.491 4.828 4.320 0.030 0.000 0.290 67 A C -1.471 175.659 177.584 -0.756 0.000 0.950 67 A CA -0.738 50.736 52.037 -0.937 0.000 0.986 67 A CB 0.171 18.077 19.000 -1.823 0.000 1.104 67 A HN 0.324 nan 8.150 nan 0.000 0.481 68 P HA -0.140 nan 4.420 nan 0.000 0.222 68 P C 1.671 178.809 177.300 -0.270 0.000 1.147 68 P CA 1.554 64.363 63.100 -0.485 0.000 0.790 68 P CB -0.440 30.890 31.700 -0.616 0.000 0.780 69 C N -1.158 118.034 119.300 -0.179 0.000 2.422 69 C HA -0.013 4.464 4.460 0.030 0.000 0.286 69 C C 2.555 177.664 174.990 0.198 0.000 1.412 69 C CA 1.204 60.256 59.018 0.056 0.000 1.786 69 C CB -2.467 25.381 27.740 0.180 0.000 1.835 69 C HN 0.342 nan 8.230 nan 0.000 0.533 70 T N -2.873 111.644 114.554 -0.061 0.000 3.129 70 T HA 0.012 4.380 4.350 0.030 0.000 0.251 70 T C 0.380 175.088 174.700 0.013 0.000 1.117 70 T CA 0.772 62.748 62.100 -0.206 0.000 1.034 70 T CB -0.598 67.643 68.868 -1.044 0.000 0.968 70 T HN 0.524 nan 8.240 nan 0.000 0.526 71 D N 2.967 123.366 120.400 -0.002 0.000 2.470 71 D HA 0.304 4.962 4.640 0.030 0.000 0.226 71 D C -0.367 176.013 176.300 0.132 0.000 1.196 71 D CA -0.071 53.925 54.000 -0.006 0.000 0.979 71 D CB -0.232 40.471 40.800 -0.162 0.000 1.059 71 D HN 0.566 nan 8.370 nan 0.000 0.515 72 S N 1.950 117.787 115.700 0.228 0.000 2.565 72 S HA 0.465 4.953 4.470 0.030 0.000 0.269 72 S C -2.440 172.273 174.600 0.188 0.000 1.153 72 S CA -1.115 57.214 58.200 0.216 0.000 0.835 72 S CB 1.858 65.240 63.200 0.303 0.000 1.122 72 S HN -0.045 nan 8.310 nan 0.000 0.462 73 P HA -0.056 nan 4.420 nan 0.000 0.216 73 P C 0.746 178.072 177.300 0.043 0.000 1.150 73 P CA 1.389 64.522 63.100 0.053 0.000 0.837 73 P CB -0.005 31.716 31.700 0.034 0.000 0.786 74 E N -2.945 117.306 120.200 0.084 0.000 2.347 74 E HA -0.054 4.314 4.350 0.030 0.000 0.196 74 E C 1.252 177.748 176.600 -0.173 0.000 1.008 74 E CA 0.713 57.100 56.400 -0.023 0.000 0.852 74 E CB -0.295 29.458 29.700 0.088 0.000 0.783 74 E HN 0.263 nan 8.360 nan 0.000 0.505 75 F N -1.680 118.206 119.950 -0.106 0.000 2.043 75 F HA 0.111 4.649 4.527 0.018 0.000 0.236 75 F C 1.574 177.456 175.800 0.136 0.000 1.117 75 F CA -0.443 57.528 58.000 -0.049 0.000 1.263 75 F CB -0.852 38.102 39.000 -0.077 0.000 1.642 75 F HN -0.098 nan 8.300 nan 0.000 0.518 76 Y N 1.526 121.969 120.300 0.237 0.000 2.139 76 Y HA -0.085 4.483 4.550 0.029 0.000 0.282 76 Y C 2.265 178.088 175.900 -0.128 0.000 1.179 76 Y CA 1.964 59.851 58.100 -0.356 0.000 1.161 76 Y CB -1.036 37.072 38.460 -0.586 0.000 0.970 76 Y HN 0.212 nan 8.280 nan 0.000 0.511 77 G N -0.067 108.686 108.800 -0.079 0.000 2.433 77 G HA2 -0.271 3.706 3.960 0.030 0.000 0.216 77 G HA3 -0.271 3.706 3.960 0.030 0.000 0.216 77 G C 1.778 176.610 174.900 -0.115 0.000 1.186 77 G CA 1.018 46.011 45.100 -0.179 0.000 0.779 77 G HN 0.400 nan 8.290 nan 0.000 0.543 78 K N -0.556 119.827 120.400 -0.029 0.000 2.097 78 K HA -0.050 4.288 4.320 0.030 0.000 0.206 78 K C 2.150 178.767 176.600 0.029 0.000 1.049 78 K CA 1.013 57.287 56.287 -0.021 0.000 0.933 78 K CB -0.298 32.167 32.500 -0.058 0.000 0.717 78 K HN 0.347 nan 8.250 nan 0.000 0.442 79 F N 2.599 122.541 119.950 -0.014 0.000 2.046 79 F HA -0.231 4.316 4.527 0.032 0.000 0.297 79 F C 1.947 177.652 175.800 -0.157 0.000 1.123 79 F CA 1.660 59.664 58.000 0.006 0.000 1.199 79 F CB -0.043 39.064 39.000 0.178 0.000 0.972 79 F HN -0.172 nan 8.300 nan 0.000 0.474 80 K N 0.104 120.360 120.400 -0.241 0.000 2.147 80 K HA -0.190 4.147 4.320 0.030 0.000 0.205 80 K C 1.988 178.390 176.600 -0.329 0.000 1.049 80 K CA 1.788 57.847 56.287 -0.381 0.000 0.936 80 K CB -0.327 31.949 32.500 -0.374 0.000 0.722 80 K HN 0.473 nan 8.250 nan 0.000 0.446 81 E N -0.151 119.908 120.200 -0.234 0.000 2.077 81 E HA -0.150 4.218 4.350 0.030 0.000 0.193 81 E C 2.153 178.646 176.600 -0.178 0.000 0.989 81 E CA 1.153 57.452 56.400 -0.170 0.000 0.800 81 E CB -0.131 29.502 29.700 -0.112 0.000 0.746 81 E HN 0.440 nan 8.360 nan 0.000 0.452 82 G N 0.667 109.340 108.800 -0.210 0.000 2.421 82 G HA2 -0.168 3.810 3.960 0.030 0.000 0.217 82 G HA3 -0.168 3.810 3.960 0.030 0.000 0.217 82 G C 1.724 176.462 174.900 -0.269 0.000 1.143 82 G CA 0.356 45.347 45.100 -0.181 0.000 0.784 82 G HN 0.090 nan 8.290 nan 0.000 0.541 83 V N 1.584 121.171 119.914 -0.545 0.000 2.295 83 V HA -0.153 3.985 4.120 0.030 0.000 0.246 83 V C 3.318 179.252 176.094 -0.267 0.000 1.049 83 V CA 2.089 64.008 62.300 -0.635 0.000 1.024 83 V CB -0.823 30.407 31.823 -0.988 0.000 0.648 83 V HN 0.452 nan 8.190 nan 0.000 0.447 84 A N -0.863 121.818 122.820 -0.232 0.000 1.902 84 A HA -0.184 4.154 4.320 0.030 0.000 0.217 84 A C 2.402 179.937 177.584 -0.082 0.000 1.181 84 A CA 2.231 54.188 52.037 -0.133 0.000 0.623 84 A CB -0.551 18.373 19.000 -0.127 0.000 0.818 84 A HN 0.491 nan 8.150 nan 0.000 0.443 85 S N -1.979 113.673 115.700 -0.081 0.000 2.528 85 S HA 0.323 4.810 4.470 0.030 0.000 0.219 85 S C 1.490 176.079 174.600 -0.017 0.000 0.985 85 S CA 0.897 59.071 58.200 -0.043 0.000 0.914 85 S CB 0.017 63.192 63.200 -0.042 0.000 0.776 85 S HN 1.581 nan 8.310 nan 0.000 0.526 86 G N 2.231 111.028 108.800 -0.007 0.000 2.168 86 G HA2 -0.278 3.699 3.960 0.030 0.000 0.263 86 G HA3 -0.278 3.699 3.960 0.030 0.000 0.263 86 G C 0.136 175.062 174.900 0.044 0.000 0.977 86 G CA 0.315 45.437 45.100 0.038 0.000 0.659 86 G HN 0.542 nan 8.290 nan 0.000 0.533 87 N N -0.085 118.630 118.700 0.026 0.000 2.813 87 N HA 0.322 5.080 4.740 0.030 0.000 0.282 87 N C -0.201 175.333 175.510 0.040 0.000 1.748 87 N CA -0.554 52.519 53.050 0.038 0.000 0.860 87 N CB 0.239 38.743 38.487 0.028 0.000 1.204 87 N HN 0.258 nan 8.380 nan 0.000 0.490 88 L N 2.708 123.967 121.223 0.059 0.000 2.361 88 L HA 0.345 4.703 4.340 0.030 0.000 0.278 88 L C -0.470 176.465 176.870 0.107 0.000 1.113 88 L CA 0.365 55.242 54.840 0.063 0.000 0.849 88 L CB 0.257 42.357 42.059 0.069 0.000 1.155 88 L HN 0.382 nan 8.230 nan 0.000 0.452 89 N N 2.483 121.258 118.700 0.126 0.000 3.354 89 N HA 0.164 4.921 4.740 0.030 0.000 0.196 89 N C -1.579 174.065 175.510 0.223 0.000 1.486 89 N CA -0.116 53.049 53.050 0.190 0.000 0.768 89 N CB 0.574 39.158 38.487 0.162 0.000 1.625 89 N HN 0.609 nan 8.380 nan 0.000 0.636 90 T N 1.772 116.503 114.554 0.295 0.000 2.912 90 T HA 0.653 5.021 4.350 0.030 0.000 0.299 90 T C -1.318 173.609 174.700 0.378 0.000 1.052 90 T CA -0.421 61.854 62.100 0.291 0.000 0.996 90 T CB 0.937 69.955 68.868 0.249 0.000 1.070 90 T HN 0.335 nan 8.240 nan 0.000 0.465 91 M N 5.035 124.805 119.600 0.283 0.000 2.395 91 M HA 0.755 5.253 4.480 0.030 0.000 0.307 91 M C -1.784 174.677 176.300 0.268 0.000 1.091 91 M CA -0.760 54.624 55.300 0.139 0.000 0.919 91 M CB 1.354 33.932 32.600 -0.038 0.000 1.662 91 M HN 0.744 nan 8.290 nan 0.000 0.440 92 F N -0.063 119.940 119.950 0.089 0.000 2.741 92 F HA 0.582 5.121 4.527 0.021 0.000 0.311 92 F C -1.396 174.476 175.800 0.120 0.000 1.149 92 F CA -1.144 56.912 58.000 0.093 0.000 0.930 92 F CB 0.862 39.918 39.000 0.094 0.000 1.312 92 F HN 0.429 nan 8.300 nan 0.000 0.450 93 E N 0.603 120.968 120.200 0.274 0.000 2.313 93 E HA 0.426 4.793 4.350 0.030 0.000 0.272 93 E C -1.886 174.962 176.600 0.413 0.000 1.038 93 E CA -0.623 55.889 56.400 0.188 0.000 0.863 93 E CB 2.162 31.929 29.700 0.112 0.000 1.060 93 E HN 0.650 nan 8.360 nan 0.000 0.402 94 Y N -0.366 119.994 120.300 0.100 0.000 2.638 94 Y HA 0.199 4.778 4.550 0.049 0.000 0.335 94 Y C -0.953 174.972 175.900 0.041 0.000 1.155 94 Y CA -0.520 57.708 58.100 0.214 0.000 1.046 94 Y CB 2.356 41.099 38.460 0.471 0.000 1.303 94 Y HN 0.318 nan 8.280 nan 0.000 0.460 95 T N 4.543 119.083 114.554 -0.024 0.000 2.779 95 T HA 0.460 4.827 4.350 0.030 0.000 0.280 95 T C -1.387 173.548 174.700 0.393 0.000 0.987 95 T CA -0.355 61.786 62.100 0.069 0.000 0.966 95 T CB 0.105 68.973 68.868 -0.000 0.000 0.933 95 T HN 0.209 nan 8.240 nan 0.000 0.442 96 F N 4.100 124.188 119.950 0.231 0.000 2.405 96 F HA 0.372 4.913 4.527 0.024 0.000 0.355 96 F C 0.961 176.848 175.800 0.145 0.000 1.121 96 F CA -1.867 56.270 58.000 0.228 0.000 1.112 96 F CB 1.158 40.290 39.000 0.220 0.000 1.126 96 F HN 0.615 nan 8.300 nan 0.000 0.481 97 D N 0.710 121.295 120.400 0.307 0.000 2.530 97 D HA -0.004 4.653 4.640 0.030 0.000 0.253 97 D C -0.505 175.897 176.300 0.170 0.000 1.338 97 D CA -0.129 53.987 54.000 0.193 0.000 0.806 97 D CB -1.004 39.885 40.800 0.149 0.000 1.160 97 D HN 0.242 nan 8.370 nan 0.000 0.514 98 Y N 2.980 123.291 120.300 0.018 0.000 2.393 98 Y HA 0.265 4.827 4.550 0.021 0.000 0.338 98 Y C 0.818 176.702 175.900 -0.028 0.000 1.029 98 Y CA 0.246 58.329 58.100 -0.030 0.000 1.239 98 Y CB 0.392 38.797 38.460 -0.092 0.000 1.170 98 Y HN 0.018 nan 8.280 nan 0.000 0.515 99 Q N 4.542 124.046 119.800 -0.494 0.000 2.461 99 Q HA -0.255 4.102 4.340 0.030 0.000 0.273 99 Q C -0.895 175.002 176.000 -0.173 0.000 1.163 99 Q CA 1.242 56.791 55.803 -0.424 0.000 0.929 99 Q CB -1.579 26.793 28.738 -0.609 0.000 1.334 99 Q HN 0.787 nan 8.270 nan 0.000 0.499 100 M N -4.321 115.237 119.600 -0.071 0.000 2.534 100 M HA 0.467 4.965 4.480 0.030 0.000 0.280 100 M C -0.656 175.663 176.300 0.033 0.000 1.217 100 M CA -1.008 54.293 55.300 0.002 0.000 0.893 100 M CB 1.612 34.245 32.600 0.054 0.000 1.730 100 M HN -0.154 nan 8.290 nan 0.000 0.483 101 T N 2.705 117.282 114.554 0.038 0.000 2.908 101 T HA 0.226 4.593 4.350 0.030 0.000 0.301 101 T C -2.457 172.287 174.700 0.072 0.000 1.019 101 T CA -0.094 62.032 62.100 0.043 0.000 1.152 101 T CB -0.394 68.495 68.868 0.036 0.000 0.966 101 T HN 0.423 nan 8.240 nan 0.000 0.540 102 P HA 0.130 nan 4.420 nan 0.000 0.260 102 P C -0.571 176.778 177.300 0.082 0.000 1.185 102 P CA 0.155 63.309 63.100 0.090 0.000 0.763 102 P CB 0.260 31.999 31.700 0.065 0.000 0.776 103 T N 4.185 118.805 114.554 0.111 0.000 2.840 103 T HA 0.268 4.636 4.350 0.030 0.000 0.287 103 T C -0.236 174.470 174.700 0.010 0.000 0.991 103 T CA -0.919 61.224 62.100 0.071 0.000 0.964 103 T CB 0.999 69.932 68.868 0.109 0.000 0.954 103 T HN 0.159 nan 8.240 nan 0.000 0.438 104 K N 2.457 122.843 120.400 -0.023 0.000 2.322 104 K HA 0.582 4.920 4.320 0.030 0.000 0.283 104 K C 0.091 176.614 176.600 -0.128 0.000 1.042 104 K CA -0.598 55.650 56.287 -0.065 0.000 0.958 104 K CB 0.854 33.331 32.500 -0.039 0.000 0.984 104 K HN 0.473 nan 8.250 nan 0.000 0.473 105 V N -0.887 118.905 119.914 -0.204 0.000 3.130 105 V HA 0.517 4.655 4.120 0.030 0.000 0.310 105 V C -0.936 175.043 176.094 -0.193 0.000 1.158 105 V CA -1.276 60.871 62.300 -0.254 0.000 1.029 105 V CB 1.893 33.436 31.823 -0.467 0.000 1.057 105 V HN 0.604 nan 8.190 nan 0.000 0.436 106 K N 1.078 121.350 120.400 -0.214 0.000 2.182 106 K HA 0.814 5.151 4.320 0.030 0.000 0.262 106 K C -1.378 175.180 176.600 -0.070 0.000 0.957 106 K CA -0.643 55.544 56.287 -0.167 0.000 0.842 106 K CB 2.099 34.451 32.500 -0.246 0.000 1.099 106 K HN 0.631 nan 8.250 nan 0.000 0.438 107 V N 2.593 122.410 119.914 -0.162 0.000 2.604 107 V HA 0.276 4.414 4.120 0.030 0.000 0.305 107 V C -0.681 175.320 176.094 -0.155 0.000 1.043 107 V CA -0.826 61.349 62.300 -0.208 0.000 0.888 107 V CB 1.590 32.921 31.823 -0.821 0.000 0.995 107 V HN 0.800 nan 8.190 nan 0.000 0.429 108 H N 5.112 124.144 119.070 -0.064 0.000 2.823 108 H HA 0.567 5.140 4.556 0.028 0.000 0.332 108 H C -1.197 174.147 175.328 0.027 0.000 0.980 108 H CA -0.903 55.083 56.048 -0.104 0.000 1.286 108 H CB 1.328 30.875 29.762 -0.359 0.000 1.541 108 H HN 0.590 nan 8.280 nan 0.000 0.521 109 M N 4.882 124.504 119.600 0.037 0.000 2.209 109 M HA 0.294 4.791 4.480 0.030 0.000 0.355 109 M C -0.684 175.565 176.300 -0.084 0.000 1.171 109 M CA -0.208 55.093 55.300 0.002 0.000 1.069 109 M CB 1.801 34.535 32.600 0.222 0.000 1.622 109 M HN 0.457 nan 8.290 nan 0.000 0.459 110 K N 2.180 122.536 120.400 -0.072 0.000 2.525 110 K HA 0.318 4.656 4.320 0.030 0.000 0.254 110 K C -1.190 175.530 176.600 0.200 0.000 0.934 110 K CA -0.812 55.497 56.287 0.037 0.000 0.802 110 K CB 2.424 34.894 32.500 -0.049 0.000 1.295 110 K HN 0.565 nan 8.250 nan 0.000 0.433 111 K N 2.170 122.686 120.400 0.193 0.000 2.489 111 K HA 0.161 4.499 4.320 0.030 0.000 0.278 111 K C -0.569 176.095 176.600 0.106 0.000 1.000 111 K CA 0.097 56.469 56.287 0.141 0.000 1.012 111 K CB 0.654 33.222 32.500 0.114 0.000 0.903 111 K HN 0.622 nan 8.250 nan 0.000 0.485 112 A N 4.254 126.995 122.820 -0.132 0.000 2.271 112 A HA 0.257 4.595 4.320 0.030 0.000 0.288 112 A C 1.111 178.665 177.584 -0.050 0.000 1.094 112 A CA -0.580 51.431 52.037 -0.044 0.000 0.828 112 A CB 0.424 19.130 19.000 -0.490 0.000 1.091 112 A HN 0.901 nan 8.150 nan 0.000 0.493 113 L N 0.671 121.931 121.223 0.062 0.000 2.072 113 L HA -0.032 4.326 4.340 0.030 0.000 0.205 113 L C 1.688 178.531 176.870 -0.045 0.000 1.079 113 L CA 0.959 55.809 54.840 0.017 0.000 0.752 113 L CB -0.450 41.645 42.059 0.060 0.000 0.906 113 L HN 0.714 nan 8.230 nan 0.000 0.436 114 S N 0.426 116.087 115.700 -0.065 0.000 2.537 114 S HA 0.206 4.693 4.470 0.030 0.000 0.286 114 S C 0.662 175.163 174.600 -0.165 0.000 1.299 114 S CA -0.454 57.685 58.200 -0.101 0.000 1.067 114 S CB 0.555 63.687 63.200 -0.114 0.000 0.864 114 S HN 0.298 nan 8.310 nan 0.000 0.494 115 G N 3.002 111.731 108.800 -0.118 0.000 2.391 115 G HA2 0.178 4.156 3.960 0.030 0.000 0.234 115 G HA3 0.178 4.156 3.960 0.030 0.000 0.234 115 G C 0.163 174.969 174.900 -0.157 0.000 1.284 115 G CA 0.284 45.312 45.100 -0.121 0.000 0.873 115 G HN 1.101 nan 8.290 nan 0.000 0.549 116 D N -1.039 119.267 120.400 -0.157 0.000 2.689 116 D HA -0.189 4.469 4.640 0.030 0.000 0.237 116 D C 0.363 176.532 176.300 -0.219 0.000 1.148 116 D CA 1.520 55.471 54.000 -0.081 0.000 0.656 116 D CB -1.223 39.590 40.800 0.023 0.000 1.050 116 D HN 0.942 nan 8.370 nan 0.000 0.426 117 S N -0.365 114.912 115.700 -0.704 0.000 2.556 117 S HA 0.791 5.279 4.470 0.030 0.000 0.271 117 S C -1.052 172.785 174.600 -1.272 0.000 1.135 117 S CA -0.960 56.810 58.200 -0.718 0.000 0.858 117 S CB 1.693 64.594 63.200 -0.499 0.000 1.114 117 S HN 0.192 nan 8.310 nan 0.000 0.468 118 Y N -0.580 119.569 120.300 -0.252 0.000 2.441 118 Y HA 0.537 5.104 4.550 0.029 0.000 0.334 118 Y C -1.125 174.620 175.900 -0.258 0.000 1.061 118 Y CA -0.938 57.073 58.100 -0.148 0.000 1.032 118 Y CB 1.145 39.673 38.460 0.114 0.000 1.266 118 Y HN 0.806 nan 8.280 nan 0.000 0.441 119 W N 2.366 123.610 121.300 -0.093 0.000 2.376 119 W HA 0.701 5.377 4.660 0.027 0.000 0.322 119 W C -0.915 175.284 176.519 -0.534 0.000 1.160 119 W CA -0.840 56.229 57.345 -0.460 0.000 1.218 119 W CB 1.331 30.252 29.460 -0.898 0.000 1.205 119 W HN 0.139 nan 8.180 nan 0.000 0.559 120 V N 4.340 124.065 119.914 -0.316 0.000 2.407 120 V HA 0.389 4.527 4.120 0.030 0.000 0.291 120 V C -0.731 175.195 176.094 -0.280 0.000 1.018 120 V CA -0.968 61.180 62.300 -0.253 0.000 0.842 120 V CB 0.315 32.036 31.823 -0.170 0.000 0.996 120 V HN 0.249 nan 8.190 nan 0.000 0.426 121 F N 3.642 123.676 119.950 0.140 0.000 2.492 121 F HA 0.815 5.358 4.527 0.026 0.000 0.327 121 F C 0.063 176.091 175.800 0.381 0.000 1.079 121 F CA -1.048 57.088 58.000 0.227 0.000 0.967 121 F CB 2.045 41.034 39.000 -0.017 0.000 1.169 121 F HN 0.163 nan 8.300 nan 0.000 0.472 122 V N 2.288 122.593 119.914 0.652 0.000 2.808 122 V HA 0.582 4.719 4.120 0.030 0.000 0.308 122 V C -0.867 175.375 176.094 0.246 0.000 1.099 122 V CA -1.156 61.398 62.300 0.424 0.000 0.920 122 V CB 2.213 34.270 31.823 0.390 0.000 1.014 122 V HN 0.801 nan 8.190 nan 0.000 0.425 123 K N 3.002 123.339 120.400 -0.106 0.000 2.512 123 K HA 0.755 5.093 4.320 0.030 0.000 0.263 123 K C -0.864 175.613 176.600 -0.206 0.000 0.966 123 K CA -1.167 54.998 56.287 -0.204 0.000 0.851 123 K CB 2.442 34.661 32.500 -0.468 0.000 1.395 123 K HN 0.445 nan 8.250 nan 0.000 0.440 124 R N 0.757 121.181 120.500 -0.126 0.000 2.643 124 R HA 0.279 4.637 4.340 0.030 0.000 0.270 124 R C 0.284 176.502 176.300 -0.137 0.000 1.061 124 R CA -0.363 55.674 56.100 -0.104 0.000 1.107 124 R CB 0.802 31.071 30.300 -0.052 0.000 0.999 124 R HN 0.593 nan 8.270 nan 0.000 0.460 125 V N 0.000 119.847 119.914 -0.112 0.000 2.409 125 V HA 0.000 4.138 4.120 0.030 0.000 0.244 125 V CA 0.000 62.242 62.300 -0.097 0.000 1.235 125 V CB 0.000 31.761 31.823 -0.104 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556