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 2r5x_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLKFENTGLE NQTVELSRLD DIMERLGFVR AAQWDYERVT YDRKYVVKEG DATA SEQUENCE TYYLRVQGYA IEGNVDSRYA LIKLLTPIMG KHYYPHXXXY GDDEHFPSSL DATA SEQUENCE VSQCQNVLAQ VKSELEKIKE E 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.507 174.600 -0.156 0.000 1.055 0 S CA 0.000 58.239 58.200 0.065 0.000 1.107 0 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 1 L N 1.713 122.631 121.223 -0.508 0.000 2.309 1 L HA 0.715 5.055 4.340 -0.000 0.000 0.282 1 L C -0.332 176.211 176.870 -0.545 0.000 1.036 1 L CA -0.214 54.195 54.840 -0.718 0.000 0.806 1 L CB 1.393 42.673 42.059 -1.297 0.000 1.220 1 L HN 0.885 nan 8.230 nan 0.000 0.429 2 K N 2.852 122.973 120.400 -0.465 0.000 2.221 2 K HA 0.505 4.825 4.320 -0.000 0.000 0.258 2 K C -1.447 174.897 176.600 -0.426 0.000 0.944 2 K CA -0.408 55.686 56.287 -0.321 0.000 0.823 2 K CB 1.240 33.661 32.500 -0.131 0.000 1.113 2 K HN 0.252 nan 8.250 nan 0.000 0.431 3 F N 2.403 122.305 119.950 -0.081 0.000 2.335 3 F HA 0.206 4.732 4.527 -0.002 0.000 0.365 3 F C 1.184 176.960 175.800 -0.040 0.000 1.122 3 F CA -0.578 57.384 58.000 -0.063 0.000 1.151 3 F CB 1.242 40.210 39.000 -0.053 0.000 1.282 3 F HN 0.688 nan 8.300 nan 0.000 0.513 4 E N 1.608 121.853 120.200 0.075 0.000 2.318 4 E HA -0.016 4.334 4.350 -0.000 0.000 0.193 4 E C 0.049 176.679 176.600 0.049 0.000 0.998 4 E CA 0.618 57.044 56.400 0.043 0.000 0.859 4 E CB 0.063 29.765 29.700 0.004 0.000 0.812 4 E HN 0.641 nan 8.360 nan 0.000 0.492 5 N N 0.132 118.868 118.700 0.060 0.000 2.699 5 N HA 0.027 4.767 4.740 -0.000 0.000 0.317 5 N C 0.600 176.134 175.510 0.040 0.000 1.661 5 N CA 0.033 53.107 53.050 0.041 0.000 0.979 5 N CB 0.894 39.399 38.487 0.031 0.000 1.329 5 N HN -0.011 nan 8.380 nan 0.000 0.497 6 T N -3.802 110.776 114.554 0.040 0.000 3.037 6 T HA 0.198 4.548 4.350 -0.000 0.000 0.252 6 T C 1.721 176.423 174.700 0.003 0.000 1.073 6 T CA 0.591 62.701 62.100 0.017 0.000 1.091 6 T CB 0.149 69.023 68.868 0.009 0.000 0.935 6 T HN 0.268 nan 8.240 nan 0.000 0.488 7 G N 1.381 110.186 108.800 0.009 0.000 2.162 7 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.260 7 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.260 7 G C 0.734 175.632 174.900 -0.004 0.000 0.976 7 G CA 0.510 45.611 45.100 0.002 0.000 0.655 7 G HN 0.554 nan 8.290 nan 0.000 0.533 8 L N -0.470 120.750 121.223 -0.006 0.000 2.217 8 L HA 0.076 4.415 4.340 -0.000 0.000 0.211 8 L C 2.507 179.374 176.870 -0.005 0.000 1.107 8 L CA 1.592 56.422 54.840 -0.016 0.000 0.783 8 L CB -0.206 41.835 42.059 -0.030 0.000 0.919 8 L HN 0.283 nan 8.230 nan 0.000 0.442 9 E N 0.232 120.437 120.200 0.009 0.000 2.427 9 E HA -0.092 4.257 4.350 -0.000 0.000 0.196 9 E C 1.071 177.683 176.600 0.019 0.000 1.028 9 E CA 0.508 56.919 56.400 0.020 0.000 0.864 9 E CB -0.131 29.586 29.700 0.029 0.000 0.813 9 E HN 0.574 nan 8.360 nan 0.000 0.514 10 N N 0.862 119.569 118.700 0.011 0.000 2.276 10 N HA -0.011 4.729 4.740 -0.000 0.000 0.212 10 N C -0.262 175.251 175.510 0.006 0.000 1.127 10 N CA 0.077 53.133 53.050 0.010 0.000 0.834 10 N CB 0.389 38.881 38.487 0.007 0.000 1.014 10 N HN 0.026 nan 8.380 nan 0.000 0.491 11 Q N 1.655 121.457 119.800 0.003 0.000 2.271 11 Q HA 0.271 4.611 4.340 -0.000 0.000 0.258 11 Q C 0.114 176.117 176.000 0.004 0.000 0.936 11 Q CA -0.198 55.603 55.803 -0.003 0.000 0.909 11 Q CB 1.824 30.552 28.738 -0.017 0.000 1.253 11 Q HN 0.254 nan 8.270 nan 0.000 0.440 12 T N -1.585 112.973 114.554 0.005 0.000 2.855 12 T HA 0.773 5.123 4.350 -0.000 0.000 0.281 12 T C -0.390 174.313 174.700 0.004 0.000 1.007 12 T CA -0.895 61.212 62.100 0.012 0.000 1.009 12 T CB 1.733 70.612 68.868 0.019 0.000 0.983 12 T HN 0.325 nan 8.240 nan 0.000 0.455 13 V N 1.398 121.316 119.914 0.006 0.000 2.969 13 V HA 0.494 4.614 4.120 -0.000 0.000 0.304 13 V C -0.659 175.442 176.094 0.011 0.000 1.192 13 V CA -0.947 61.352 62.300 -0.002 0.000 0.962 13 V CB 2.011 33.817 31.823 -0.027 0.000 1.045 13 V HN 1.163 nan 8.190 nan 0.000 0.428 14 E N 3.144 123.353 120.200 0.015 0.000 2.480 14 E HA 0.031 4.381 4.350 -0.000 0.000 0.258 14 E C 0.790 177.401 176.600 0.019 0.000 0.984 14 E CA 0.081 56.498 56.400 0.029 0.000 0.930 14 E CB 1.158 30.881 29.700 0.039 0.000 0.936 14 E HN 0.685 nan 8.360 nan 0.000 0.466 15 L N 4.424 125.664 121.223 0.027 0.000 2.042 15 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 15 L C 2.091 178.965 176.870 0.007 0.000 1.076 15 L CA 2.551 57.406 54.840 0.025 0.000 0.749 15 L CB -0.880 41.191 42.059 0.021 0.000 0.893 15 L HN 0.753 nan 8.230 nan 0.000 0.432 16 S N -0.581 115.108 115.700 -0.017 0.000 2.370 16 S HA -0.234 4.236 4.470 -0.000 0.000 0.226 16 S C 2.058 176.644 174.600 -0.024 0.000 1.033 16 S CA 1.269 59.448 58.200 -0.035 0.000 1.011 16 S CB -0.680 62.490 63.200 -0.050 0.000 0.852 16 S HN 0.573 nan 8.310 nan 0.000 0.457 17 R N 0.310 120.798 120.500 -0.019 0.000 2.075 17 R HA 0.179 4.519 4.340 -0.000 0.000 0.226 17 R C 2.389 178.649 176.300 -0.066 0.000 1.114 17 R CA 0.967 57.048 56.100 -0.032 0.000 0.972 17 R CB -0.759 29.527 30.300 -0.022 0.000 0.869 17 R HN 0.360 nan 8.270 nan 0.000 0.437 18 L N 2.012 123.192 121.223 -0.072 0.000 2.012 18 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 18 L C 1.465 178.208 176.870 -0.212 0.000 1.073 18 L CA 1.941 56.690 54.840 -0.152 0.000 0.748 18 L CB -0.571 41.428 42.059 -0.100 0.000 0.891 18 L HN 0.049 nan 8.230 nan 0.000 0.431 19 D N -0.500 119.864 120.400 -0.058 0.000 2.133 19 D HA -0.248 4.392 4.640 -0.000 0.000 0.195 19 D C 1.850 178.120 176.300 -0.051 0.000 0.997 19 D CA 1.640 55.646 54.000 0.009 0.000 0.840 19 D CB -0.211 40.626 40.800 0.061 0.000 0.947 19 D HN 0.547 nan 8.370 nan 0.000 0.452 20 D N -0.002 120.364 120.400 -0.057 0.000 2.097 20 D HA -0.100 4.540 4.640 -0.000 0.000 0.197 20 D C 2.189 178.447 176.300 -0.071 0.000 0.984 20 D CA 0.742 54.713 54.000 -0.048 0.000 0.826 20 D CB -0.219 40.559 40.800 -0.037 0.000 0.973 20 D HN 0.166 nan 8.370 nan 0.000 0.460 21 I N -0.059 120.442 120.570 -0.115 0.000 2.163 21 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 21 I C 2.280 178.304 176.117 -0.154 0.000 1.085 21 I CA 0.861 62.082 61.300 -0.131 0.000 1.347 21 I CB -0.253 37.646 38.000 -0.169 0.000 1.044 21 I HN 0.138 nan 8.210 nan 0.000 0.408 22 M N -0.188 119.234 119.600 -0.295 0.000 2.132 22 M HA -0.204 4.276 4.480 -0.000 0.000 0.263 22 M C 2.239 178.560 176.300 0.034 0.000 1.065 22 M CA 1.579 56.675 55.300 -0.339 0.000 1.122 22 M CB -1.384 30.670 32.600 -0.909 0.000 1.365 22 M HN 0.300 nan 8.290 nan 0.000 0.411 23 E N 0.499 120.707 120.200 0.012 0.000 2.110 23 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 23 E C 2.101 178.733 176.600 0.054 0.000 0.988 23 E CA 1.033 57.473 56.400 0.066 0.000 0.804 23 E CB 0.110 29.834 29.700 0.040 0.000 0.745 23 E HN 0.445 nan 8.360 nan 0.000 0.458 24 R N -0.223 120.293 120.500 0.027 0.000 2.189 24 R HA -0.025 4.315 4.340 -0.000 0.000 0.223 24 R C 1.754 178.080 176.300 0.043 0.000 1.092 24 R CA 0.629 56.742 56.100 0.021 0.000 0.989 24 R CB 0.009 30.310 30.300 0.002 0.000 0.876 24 R HN 0.231 nan 8.270 nan 0.000 0.457 25 L N -0.425 120.859 121.223 0.102 0.000 2.685 25 L HA 0.253 4.593 4.340 -0.000 0.000 0.233 25 L C 0.813 177.740 176.870 0.095 0.000 1.173 25 L CA 0.071 54.999 54.840 0.147 0.000 0.961 25 L CB 0.756 42.962 42.059 0.245 0.000 1.217 25 L HN 0.387 nan 8.230 nan 0.000 0.478 26 G N -0.579 108.247 108.800 0.043 0.000 2.157 26 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.248 26 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.248 26 G C 0.104 174.904 174.900 -0.165 0.000 0.979 26 G CA -0.439 44.597 45.100 -0.106 0.000 0.650 26 G HN 0.195 nan 8.290 nan 0.000 0.529 27 F N 0.241 120.173 119.950 -0.029 0.000 2.371 27 F HA 0.609 5.135 4.527 -0.002 0.000 0.329 27 F C 0.971 176.798 175.800 0.046 0.000 1.107 27 F CA -0.187 57.824 58.000 0.019 0.000 1.137 27 F CB 1.662 40.688 39.000 0.042 0.000 1.214 27 F HN 0.284 nan 8.300 nan 0.000 0.536 28 V N 0.093 120.146 119.914 0.232 0.000 2.864 28 V HA 0.629 4.749 4.120 -0.000 0.000 0.314 28 V C -0.232 175.936 176.094 0.124 0.000 1.073 28 V CA -1.411 60.973 62.300 0.140 0.000 0.956 28 V CB 1.657 33.502 31.823 0.036 0.000 1.023 28 V HN 0.601 nan 8.190 nan 0.000 0.435 29 R N 1.560 122.075 120.500 0.025 0.000 2.590 29 R HA 0.713 5.053 4.340 -0.000 0.000 0.274 29 R C 0.051 176.245 176.300 -0.176 0.000 1.061 29 R CA 0.662 56.671 56.100 -0.151 0.000 1.081 29 R CB 1.130 31.320 30.300 -0.183 0.000 0.984 29 R HN 1.186 nan 8.270 nan 0.000 0.448 30 A N 0.925 123.580 122.820 -0.275 0.000 2.532 30 A HA 0.616 4.936 4.320 -0.000 0.000 0.290 30 A C -0.310 176.958 177.584 -0.526 0.000 1.143 30 A CA -0.108 51.743 52.037 -0.310 0.000 0.728 30 A CB 1.282 20.143 19.000 -0.233 0.000 1.317 30 A HN 0.836 nan 8.150 nan 0.000 0.414 31 A N -0.267 122.066 122.820 -0.812 0.000 2.596 31 A HA -0.206 4.114 4.320 -0.000 0.000 0.300 31 A C 0.693 177.401 177.584 -1.459 0.000 1.495 31 A CA 1.618 52.640 52.037 -1.692 0.000 0.769 31 A CB -2.247 16.145 19.000 -1.014 0.000 1.047 31 A HN 0.825 nan 8.150 nan 0.000 0.436 32 Q N -1.738 117.504 119.800 -0.930 0.000 2.444 32 Q HA 0.022 4.362 4.340 -0.000 0.000 0.206 32 Q C 1.425 177.290 176.000 -0.226 0.000 0.948 32 Q CA 1.176 56.714 55.803 -0.442 0.000 0.946 32 Q CB -0.112 28.491 28.738 -0.226 0.000 1.027 32 Q HN 1.123 nan 8.270 nan 0.000 0.513 33 W N -0.495 120.785 121.300 -0.033 0.000 2.678 33 W HA 0.126 4.785 4.660 -0.000 0.000 0.256 33 W C 0.333 176.866 176.519 0.022 0.000 1.280 33 W CA -0.325 57.021 57.345 0.001 0.000 1.345 33 W CB -0.026 29.430 29.460 -0.007 0.000 1.118 33 W HN -0.178 nan 8.180 nan 0.000 0.629 34 D N 1.298 121.572 120.400 -0.210 0.000 2.317 34 D HA -0.052 4.588 4.640 -0.000 0.000 0.252 34 D C 0.326 176.575 176.300 -0.086 0.000 1.174 34 D CA -0.539 53.374 54.000 -0.145 0.000 0.866 34 D CB 0.623 41.244 40.800 -0.299 0.000 1.127 34 D HN 0.360 nan 8.370 nan 0.000 0.467 35 Y N 1.619 121.922 120.300 0.005 0.000 2.466 35 Y HA 0.362 4.913 4.550 0.001 0.000 0.272 35 Y C 1.263 177.172 175.900 0.015 0.000 1.169 35 Y CA -0.050 58.051 58.100 0.001 0.000 1.285 35 Y CB 0.170 38.644 38.460 0.023 0.000 1.078 35 Y HN 0.311 nan 8.280 nan 0.000 0.523 36 E N 0.762 120.859 120.200 -0.172 0.000 2.340 36 E HA 0.214 4.564 4.350 -0.000 0.000 0.198 36 E C 0.132 176.753 176.600 0.035 0.000 0.961 36 E CA 0.061 56.449 56.400 -0.020 0.000 0.905 36 E CB 0.496 30.166 29.700 -0.050 0.000 0.884 36 E HN 0.371 nan 8.360 nan 0.000 0.491 37 R N 0.968 121.408 120.500 -0.100 0.000 2.740 37 R HA 0.377 4.717 4.340 -0.000 0.000 0.282 37 R C -0.598 175.565 176.300 -0.229 0.000 0.969 37 R CA -0.646 55.331 56.100 -0.205 0.000 0.918 37 R CB 2.487 32.594 30.300 -0.322 0.000 1.175 37 R HN -0.132 nan 8.270 nan 0.000 0.464 38 V N -0.958 118.812 119.914 -0.240 0.000 2.483 38 V HA 0.683 4.803 4.120 -0.000 0.000 0.295 38 V C -0.335 175.508 176.094 -0.419 0.000 1.035 38 V CA -0.422 61.675 62.300 -0.338 0.000 0.896 38 V CB 1.778 33.435 31.823 -0.277 0.000 0.986 38 V HN 0.693 nan 8.190 nan 0.000 0.447 39 T N 4.530 118.738 114.554 -0.576 0.000 2.881 39 T HA 0.683 5.033 4.350 -0.000 0.000 0.290 39 T C -1.356 173.004 174.700 -0.566 0.000 1.000 39 T CA -0.154 61.686 62.100 -0.432 0.000 0.978 39 T CB 1.194 69.865 68.868 -0.328 0.000 0.997 39 T HN 0.654 nan 8.240 nan 0.000 0.443 40 Y N 1.092 121.362 120.300 -0.051 0.000 2.350 40 Y HA 0.527 5.077 4.550 -0.000 0.000 0.338 40 Y C -0.233 175.823 175.900 0.260 0.000 0.961 40 Y CA -1.145 56.987 58.100 0.054 0.000 1.100 40 Y CB 1.456 39.864 38.460 -0.086 0.000 1.179 40 Y HN 0.489 nan 8.280 nan 0.000 0.454 41 D N 2.326 122.953 120.400 0.378 0.000 2.375 41 D HA 0.330 4.970 4.640 -0.000 0.000 0.247 41 D C -0.707 175.687 176.300 0.157 0.000 1.061 41 D CA -0.783 53.406 54.000 0.314 0.000 0.834 41 D CB 1.884 42.748 40.800 0.106 0.000 1.247 41 D HN 0.449 nan 8.370 nan 0.000 0.489 42 R N 1.918 122.358 120.500 -0.101 0.000 2.246 42 R HA 0.334 4.674 4.340 -0.000 0.000 0.332 42 R C -0.682 175.497 176.300 -0.201 0.000 0.974 42 R CA -0.673 55.155 56.100 -0.453 0.000 0.837 42 R CB 0.494 30.140 30.300 -1.090 0.000 1.145 42 R HN 0.116 nan 8.270 nan 0.000 0.467 43 K N 3.153 123.431 120.400 -0.204 0.000 2.205 43 K HA 0.217 4.537 4.320 -0.000 0.000 0.279 43 K C -1.313 175.149 176.600 -0.229 0.000 1.027 43 K CA -0.066 56.191 56.287 -0.050 0.000 0.932 43 K CB 1.012 33.505 32.500 -0.010 0.000 1.032 43 K HN 0.410 nan 8.250 nan 0.000 0.466 44 Y N 1.389 121.769 120.300 0.133 0.000 2.326 44 Y HA 0.256 4.807 4.550 0.003 0.000 0.331 44 Y C -0.158 175.851 175.900 0.182 0.000 0.962 44 Y CA -1.287 56.895 58.100 0.136 0.000 1.167 44 Y CB 1.328 39.880 38.460 0.153 0.000 1.148 44 Y HN 0.291 nan 8.280 nan 0.000 0.463 45 V N 2.869 122.928 119.914 0.241 0.000 2.567 45 V HA 0.900 5.020 4.120 -0.000 0.000 0.289 45 V C -0.233 175.990 176.094 0.215 0.000 1.049 45 V CA -0.685 61.736 62.300 0.201 0.000 0.969 45 V CB 0.975 32.876 31.823 0.130 0.000 0.995 45 V HN 0.601 nan 8.190 nan 0.000 0.471 46 V N 1.268 121.302 119.914 0.200 0.000 3.181 46 V HA 0.569 4.689 4.120 -0.000 0.000 0.307 46 V C 1.189 177.362 176.094 0.131 0.000 1.310 46 V CA -0.332 62.081 62.300 0.190 0.000 1.067 46 V CB 1.373 33.369 31.823 0.288 0.000 1.081 46 V HN 0.928 nan 8.190 nan 0.000 0.453 47 K N 0.859 121.324 120.400 0.109 0.000 2.059 47 K HA -0.204 4.116 4.320 -0.000 0.000 0.212 47 K C 1.701 178.329 176.600 0.047 0.000 1.050 47 K CA 2.600 58.928 56.287 0.068 0.000 0.927 47 K CB -0.077 32.458 32.500 0.058 0.000 0.714 47 K HN 0.945 nan 8.250 nan 0.000 0.447 48 E N -0.511 119.715 120.200 0.043 0.000 2.489 48 E HA 0.060 4.410 4.350 -0.000 0.000 0.193 48 E C 0.971 177.570 176.600 -0.002 0.000 1.057 48 E CA 0.796 57.174 56.400 -0.037 0.000 0.866 48 E CB 0.798 30.363 29.700 -0.225 0.000 0.916 48 E HN 0.500 nan 8.360 nan 0.000 0.500 49 G N 0.246 109.084 108.800 0.063 0.000 2.174 49 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.070 49 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.070 49 G C -0.887 174.072 174.900 0.098 0.000 1.120 49 G CA -0.157 45.013 45.100 0.116 0.000 1.194 49 G HN 0.177 nan 8.290 nan 0.000 0.435 50 T N 0.621 115.198 114.554 0.039 0.000 2.886 50 T HA 0.674 5.024 4.350 -0.000 0.000 0.292 50 T C -1.575 173.072 174.700 -0.087 0.000 1.012 50 T CA -0.200 61.949 62.100 0.082 0.000 0.982 50 T CB 1.838 70.808 68.868 0.170 0.000 1.018 50 T HN 0.457 nan 8.240 nan 0.000 0.451 51 Y N 1.785 122.227 120.300 0.237 0.000 2.420 51 Y HA 0.607 5.158 4.550 0.002 0.000 0.334 51 Y C -0.313 175.791 175.900 0.340 0.000 1.094 51 Y CA -1.089 57.134 58.100 0.204 0.000 1.126 51 Y CB 1.346 39.905 38.460 0.165 0.000 1.217 51 Y HN 0.724 nan 8.280 nan 0.000 0.462 52 Y N 1.136 121.650 120.300 0.357 0.000 2.373 52 Y HA 0.626 5.177 4.550 0.002 0.000 0.336 52 Y C -1.604 174.465 175.900 0.281 0.000 0.979 52 Y CA -1.729 56.532 58.100 0.268 0.000 1.080 52 Y CB 0.850 39.398 38.460 0.146 0.000 1.190 52 Y HN 0.477 nan 8.280 nan 0.000 0.446 53 L N 5.306 126.749 121.223 0.366 0.000 2.278 53 L HA 0.504 4.844 4.340 -0.000 0.000 0.287 53 L C -0.247 176.861 176.870 0.397 0.000 1.072 53 L CA -0.404 54.616 54.840 0.300 0.000 0.819 53 L CB 0.593 42.791 42.059 0.231 0.000 1.176 53 L HN 0.879 nan 8.230 nan 0.000 0.435 54 R N 4.418 125.133 120.500 0.358 0.000 2.343 54 R HA 0.678 5.018 4.340 -0.000 0.000 0.320 54 R C -1.785 174.662 176.300 0.246 0.000 0.956 54 R CA -0.614 55.696 56.100 0.350 0.000 0.836 54 R CB 1.318 31.818 30.300 0.332 0.000 1.151 54 R HN 0.541 nan 8.270 nan 0.000 0.450 55 V N 4.764 124.810 119.914 0.219 0.000 2.417 55 V HA 0.369 4.489 4.120 -0.000 0.000 0.291 55 V C -0.309 175.842 176.094 0.094 0.000 1.024 55 V CA -0.552 61.795 62.300 0.078 0.000 0.861 55 V CB 1.517 33.268 31.823 -0.120 0.000 0.985 55 V HN 0.796 nan 8.190 nan 0.000 0.436 56 Q N 2.010 121.821 119.800 0.018 0.000 2.423 56 Q HA 0.808 5.148 4.340 -0.000 0.000 0.278 56 Q C -0.517 175.421 176.000 -0.104 0.000 1.097 56 Q CA -0.545 55.218 55.803 -0.066 0.000 0.809 56 Q CB 2.693 31.357 28.738 -0.123 0.000 1.391 56 Q HN 0.936 nan 8.270 nan 0.000 0.428 57 G N 0.821 109.516 108.800 -0.175 0.000 2.698 57 G HA2 0.469 4.429 3.960 -0.000 0.000 0.293 57 G HA3 0.469 4.429 3.960 -0.000 0.000 0.293 57 G C -2.130 172.624 174.900 -0.243 0.000 1.437 57 G CA -0.436 44.566 45.100 -0.162 0.000 0.852 57 G HN 0.418 nan 8.290 nan 0.000 0.499 58 Y N 0.398 120.692 120.300 -0.010 0.000 2.334 58 Y HA 0.549 5.099 4.550 -0.001 0.000 0.328 58 Y C 0.870 176.768 175.900 -0.003 0.000 1.130 58 Y CA -0.258 57.833 58.100 -0.015 0.000 1.163 58 Y CB 2.130 40.584 38.460 -0.011 0.000 1.207 58 Y HN 0.685 nan 8.280 nan 0.000 0.471 59 A N 4.785 127.705 122.820 0.166 0.000 2.527 59 A HA 0.300 4.620 4.320 -0.000 0.000 0.313 59 A C 1.155 178.800 177.584 0.103 0.000 1.410 59 A CA -0.424 51.677 52.037 0.107 0.000 1.060 59 A CB -1.149 17.899 19.000 0.081 0.000 1.137 59 A HN 0.930 nan 8.150 nan 0.000 0.542 60 I N -0.179 120.443 120.570 0.087 0.000 2.163 60 I HA -0.060 4.110 4.170 -0.000 0.000 0.240 60 I C 0.597 176.743 176.117 0.047 0.000 1.081 60 I CA 0.960 62.293 61.300 0.056 0.000 1.353 60 I CB -0.316 37.710 38.000 0.043 0.000 1.054 60 I HN 0.481 nan 8.210 nan 0.000 0.407 61 E N 1.115 121.346 120.200 0.051 0.000 2.202 61 E HA 0.520 4.870 4.350 -0.000 0.000 0.272 61 E C 0.265 176.902 176.600 0.061 0.000 0.951 61 E CA -0.118 56.311 56.400 0.049 0.000 0.813 61 E CB 1.684 31.410 29.700 0.043 0.000 1.151 61 E HN 0.463 nan 8.360 nan 0.000 0.398 62 G N 2.335 111.172 108.800 0.062 0.000 2.598 62 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 62 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 62 G C -0.589 174.353 174.900 0.070 0.000 1.302 62 G CA 0.022 45.166 45.100 0.073 0.000 0.903 62 G HN 0.875 nan 8.290 nan 0.000 0.575 63 N N -3.026 115.715 118.700 0.068 0.000 2.927 63 N HA 0.392 5.132 4.740 -0.000 0.000 0.248 63 N C 0.035 175.572 175.510 0.045 0.000 1.443 63 N CA -0.356 52.733 53.050 0.066 0.000 0.870 63 N CB 1.735 40.263 38.487 0.069 0.000 1.444 63 N HN 0.656 nan 8.380 nan 0.000 0.519 64 V N 0.378 120.318 119.914 0.045 0.000 3.573 64 V HA -0.067 4.053 4.120 -0.000 0.000 0.270 64 V C 0.254 176.340 176.094 -0.013 0.000 1.221 64 V CA 1.573 63.881 62.300 0.013 0.000 1.163 64 V CB -1.156 30.676 31.823 0.015 0.000 0.847 64 V HN 0.723 nan 8.190 nan 0.000 0.468 65 D N -2.036 118.362 120.400 -0.002 0.000 2.473 65 D HA 0.060 4.700 4.640 -0.000 0.000 0.242 65 D C 1.190 177.471 176.300 -0.031 0.000 1.106 65 D CA 0.439 54.428 54.000 -0.018 0.000 0.854 65 D CB -0.127 40.671 40.800 -0.004 0.000 1.192 65 D HN 0.353 nan 8.370 nan 0.000 0.503 66 S N 1.320 117.011 115.700 -0.015 0.000 2.448 66 S HA 0.135 4.605 4.470 -0.000 0.000 0.279 66 S C 1.333 175.865 174.600 -0.114 0.000 1.195 66 S CA -0.714 57.468 58.200 -0.029 0.000 1.051 66 S CB 1.323 64.555 63.200 0.053 0.000 0.948 66 S HN 0.296 nan 8.310 nan 0.000 0.493 67 R N 3.383 123.718 120.500 -0.275 0.000 2.226 67 R HA -0.147 4.193 4.340 -0.000 0.000 0.246 67 R C -0.524 175.532 176.300 -0.406 0.000 1.161 67 R CA 1.294 57.159 56.100 -0.392 0.000 0.997 67 R CB -0.642 29.348 30.300 -0.516 0.000 0.870 67 R HN 0.754 nan 8.270 nan 0.000 0.465 68 Y N 0.748 121.054 120.300 0.010 0.000 2.594 68 Y HA 0.605 5.155 4.550 -0.000 0.000 0.342 68 Y C 0.147 176.056 175.900 0.014 0.000 1.010 68 Y CA -0.600 57.506 58.100 0.010 0.000 1.270 68 Y CB 1.125 39.590 38.460 0.008 0.000 1.125 68 Y HN 0.187 nan 8.280 nan 0.000 0.513 69 A N 3.071 125.963 122.820 0.119 0.000 2.547 69 A HA 0.639 4.959 4.320 -0.000 0.000 0.297 69 A C -2.010 175.617 177.584 0.071 0.000 1.056 69 A CA -0.700 51.388 52.037 0.085 0.000 0.688 69 A CB 1.315 20.349 19.000 0.057 0.000 1.282 69 A HN 0.555 nan 8.150 nan 0.000 0.400 70 L N 3.118 124.380 121.223 0.064 0.000 2.292 70 L HA 0.613 4.953 4.340 -0.000 0.000 0.284 70 L C -0.803 176.100 176.870 0.054 0.000 1.065 70 L CA -0.322 54.550 54.840 0.053 0.000 0.806 70 L CB 0.806 42.892 42.059 0.046 0.000 1.175 70 L HN 0.540 nan 8.230 nan 0.000 0.431 71 I N 5.230 125.828 120.570 0.047 0.000 2.404 71 I HA 0.399 4.569 4.170 -0.000 0.000 0.293 71 I C -0.093 176.054 176.117 0.050 0.000 0.992 71 I CA -0.723 60.608 61.300 0.052 0.000 1.149 71 I CB 1.417 39.444 38.000 0.046 0.000 1.315 71 I HN 0.524 nan 8.210 nan 0.000 0.446 72 K N 7.424 127.870 120.400 0.076 0.000 2.265 72 K HA 0.498 4.818 4.320 -0.000 0.000 0.267 72 K C -0.950 175.693 176.600 0.073 0.000 0.994 72 K CA -0.544 55.789 56.287 0.076 0.000 0.860 72 K CB 1.066 33.625 32.500 0.099 0.000 1.099 72 K HN 0.564 nan 8.250 nan 0.000 0.448 73 L N 5.271 126.515 121.223 0.036 0.000 2.395 73 L HA 0.323 4.663 4.340 -0.000 0.000 0.269 73 L C 0.595 177.481 176.870 0.027 0.000 1.133 73 L CA -0.602 54.245 54.840 0.011 0.000 0.812 73 L CB 0.566 42.617 42.059 -0.014 0.000 1.125 73 L HN 0.427 nan 8.230 nan 0.000 0.452 74 L N 0.716 121.941 121.223 0.003 0.000 2.440 74 L HA 0.392 4.732 4.340 -0.000 0.000 0.262 74 L C 0.458 177.343 176.870 0.026 0.000 1.072 74 L CA -0.764 54.090 54.840 0.022 0.000 0.798 74 L CB 0.970 43.020 42.059 -0.015 0.000 1.307 74 L HN 0.504 nan 8.230 nan 0.000 0.475 75 T N 1.562 116.140 114.554 0.041 0.000 2.817 75 T HA 0.143 4.493 4.350 -0.000 0.000 0.295 75 T C -2.303 172.441 174.700 0.074 0.000 0.958 75 T CA -0.657 61.476 62.100 0.055 0.000 1.157 75 T CB 0.231 69.130 68.868 0.050 0.000 0.898 75 T HN 0.255 nan 8.240 nan 0.000 0.536 76 P HA 0.287 nan 4.420 nan 0.000 0.268 76 P C -0.291 177.175 177.300 0.276 0.000 1.205 76 P CA -0.344 62.849 63.100 0.155 0.000 0.771 76 P CB 0.311 32.074 31.700 0.104 0.000 0.858 77 I N -1.137 119.583 120.570 0.249 0.000 3.002 77 I HA 0.710 4.880 4.170 -0.000 0.000 0.310 77 I C -0.772 175.495 176.117 0.249 0.000 1.087 77 I CA -1.623 59.793 61.300 0.193 0.000 1.017 77 I CB 2.419 40.456 38.000 0.063 0.000 1.226 77 I HN 0.172 nan 8.210 nan 0.000 0.443 78 M N 3.370 123.010 119.600 0.065 0.000 2.181 78 M HA 0.690 5.170 4.480 -0.000 0.000 0.323 78 M C -0.481 175.722 176.300 -0.162 0.000 1.004 78 M CA -0.103 55.194 55.300 -0.006 0.000 0.941 78 M CB 1.471 34.066 32.600 -0.007 0.000 1.579 78 M HN 0.941 nan 8.290 nan 0.000 0.427 79 G N 3.303 111.820 108.800 -0.472 0.000 2.461 79 G HA2 0.716 4.676 3.960 -0.000 0.000 0.329 79 G HA3 0.716 4.676 3.960 -0.000 0.000 0.329 79 G C -1.629 172.958 174.900 -0.522 0.000 1.170 79 G CA -0.755 43.935 45.100 -0.684 0.000 0.935 79 G HN 0.733 nan 8.290 nan 0.000 0.492 80 K N -1.113 119.102 120.400 -0.308 0.000 2.395 80 K HA 0.708 5.028 4.320 -0.000 0.000 0.247 80 K C -1.379 175.044 176.600 -0.296 0.000 0.973 80 K CA -1.175 54.837 56.287 -0.459 0.000 0.828 80 K CB 2.008 33.975 32.500 -0.888 0.000 1.272 80 K HN 0.610 nan 8.250 nan 0.000 0.439 81 H N 0.882 119.677 119.070 -0.459 0.000 3.108 81 H HA 0.372 4.928 4.556 -0.000 0.000 0.329 81 H C -1.703 173.458 175.328 -0.280 0.000 0.978 81 H CA -0.639 55.222 56.048 -0.312 0.000 1.413 81 H CB 0.453 30.182 29.762 -0.055 0.000 1.670 81 H HN 0.533 nan 8.280 nan 0.000 0.512 82 Y N 4.687 124.623 120.300 -0.607 0.000 2.313 82 Y HA 0.394 4.943 4.550 -0.001 0.000 0.332 82 Y C -0.627 175.005 175.900 -0.447 0.000 1.071 82 Y CA -0.591 57.208 58.100 -0.500 0.000 1.169 82 Y CB 0.495 38.617 38.460 -0.563 0.000 1.192 82 Y HN 0.625 nan 8.280 nan 0.000 0.487 83 Y N 4.836 125.026 120.300 -0.182 0.000 2.465 83 Y HA 0.438 4.987 4.550 -0.000 0.000 0.323 83 Y C -2.943 172.955 175.900 -0.003 0.000 1.191 83 Y CA -2.577 55.414 58.100 -0.180 0.000 1.082 83 Y CB 1.697 40.105 38.460 -0.087 0.000 1.334 83 Y HN 0.391 nan 8.280 nan 0.000 0.449 84 P HA 0.270 nan 4.420 nan 0.000 0.286 84 P C -0.635 176.622 177.300 -0.071 0.000 1.293 84 P CA 0.076 62.818 63.100 -0.597 0.000 0.770 84 P CB 1.254 32.639 31.700 -0.526 0.000 1.206 90 G N 1.154 110.091 108.800 0.229 0.000 2.542 90 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.235 90 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.235 90 G C -0.269 174.723 174.900 0.152 0.000 1.286 90 G CA 0.130 45.324 45.100 0.156 0.000 0.904 90 G HN 0.113 nan 8.290 nan 0.000 0.577 91 D N 1.561 122.031 120.400 0.116 0.000 2.434 91 D HA 0.343 4.983 4.640 -0.000 0.000 0.232 91 D C -0.049 176.316 176.300 0.109 0.000 1.166 91 D CA 0.097 54.152 54.000 0.092 0.000 0.830 91 D CB 0.042 40.883 40.800 0.068 0.000 0.960 91 D HN 0.325 nan 8.370 nan 0.000 0.497 92 D N 0.764 121.269 120.400 0.175 0.000 2.225 92 D HA 0.317 4.957 4.640 -0.000 0.000 0.249 92 D C -0.070 176.359 176.300 0.215 0.000 1.052 92 D CA -0.024 54.103 54.000 0.212 0.000 0.909 92 D CB 1.350 42.324 40.800 0.289 0.000 1.186 92 D HN 0.017 nan 8.370 nan 0.000 0.431 93 E N 0.907 121.205 120.200 0.163 0.000 2.308 93 E HA 0.253 4.603 4.350 -0.000 0.000 0.275 93 E C -1.227 175.395 176.600 0.036 0.000 0.890 93 E CA -0.753 55.653 56.400 0.010 0.000 0.754 93 E CB 1.422 31.099 29.700 -0.039 0.000 1.207 93 E HN 0.603 nan 8.360 nan 0.000 0.426 94 H N 1.637 120.580 119.070 -0.211 0.000 2.961 94 H HA 0.479 5.034 4.556 -0.001 0.000 0.371 94 H C -1.613 173.439 175.328 -0.460 0.000 1.190 94 H CA -0.985 54.956 56.048 -0.179 0.000 1.138 94 H CB 0.846 30.598 29.762 -0.016 0.000 1.816 94 H HN 0.324 nan 8.280 nan 0.000 0.551 95 F N 1.154 121.142 119.950 0.063 0.000 2.612 95 F HA 0.328 4.855 4.527 0.001 0.000 0.332 95 F C -2.292 173.425 175.800 -0.139 0.000 1.167 95 F CA -1.871 56.021 58.000 -0.179 0.000 0.970 95 F CB 1.737 40.632 39.000 -0.176 0.000 1.234 95 F HN 0.301 nan 8.300 nan 0.000 0.453 96 P HA 0.021 nan 4.420 nan 0.000 0.262 96 P C 0.849 178.121 177.300 -0.047 0.000 1.182 96 P CA 0.281 63.356 63.100 -0.042 0.000 0.761 96 P CB 0.843 32.478 31.700 -0.108 0.000 0.795 97 S N 1.818 117.512 115.700 -0.010 0.000 2.383 97 S HA -0.226 4.244 4.470 -0.000 0.000 0.229 97 S C 1.882 176.461 174.600 -0.035 0.000 1.030 97 S CA 1.558 59.751 58.200 -0.013 0.000 1.002 97 S CB -1.276 61.923 63.200 -0.001 0.000 0.829 97 S HN 0.573 nan 8.310 nan 0.000 0.467 98 S N 2.222 117.895 115.700 -0.045 0.000 2.368 98 S HA -0.001 4.469 4.470 -0.000 0.000 0.225 98 S C 1.807 176.343 174.600 -0.106 0.000 1.030 98 S CA 1.020 59.187 58.200 -0.055 0.000 0.999 98 S CB -0.803 62.373 63.200 -0.039 0.000 0.844 98 S HN 0.328 nan 8.310 nan 0.000 0.459 99 L N 1.581 122.704 121.223 -0.168 0.000 2.093 99 L HA 0.040 4.380 4.340 -0.000 0.000 0.208 99 L C 2.738 179.471 176.870 -0.229 0.000 1.085 99 L CA 1.073 55.728 54.840 -0.308 0.000 0.755 99 L CB -0.808 41.003 42.059 -0.413 0.000 0.904 99 L HN 0.225 nan 8.230 nan 0.000 0.435 100 V N -0.697 119.154 119.914 -0.104 0.000 2.332 100 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 100 V C 2.611 178.731 176.094 0.044 0.000 1.055 100 V CA 1.868 64.184 62.300 0.028 0.000 1.038 100 V CB -1.014 30.815 31.823 0.009 0.000 0.651 100 V HN 0.693 nan 8.190 nan 0.000 0.450 101 S N -0.370 115.321 115.700 -0.015 0.000 2.368 101 S HA -0.268 4.202 4.470 -0.000 0.000 0.224 101 S C 1.939 176.513 174.600 -0.044 0.000 1.029 101 S CA 1.462 59.654 58.200 -0.014 0.000 0.988 101 S CB -0.503 62.688 63.200 -0.016 0.000 0.838 101 S HN 0.660 nan 8.310 nan 0.000 0.462 102 Q N 0.131 119.882 119.800 -0.083 0.000 2.096 102 Q HA -0.088 4.252 4.340 -0.000 0.000 0.204 102 Q C 2.522 178.464 176.000 -0.096 0.000 0.982 102 Q CA 1.801 57.553 55.803 -0.086 0.000 0.850 102 Q CB -0.589 28.067 28.738 -0.137 0.000 0.901 102 Q HN 0.677 nan 8.270 nan 0.000 0.422 103 C N 0.497 119.696 119.300 -0.170 0.000 2.446 103 C HA -0.134 4.326 4.460 -0.000 0.000 0.277 103 C C 2.542 177.344 174.990 -0.313 0.000 1.275 103 C CA 0.690 59.572 59.018 -0.228 0.000 1.727 103 C CB -0.756 26.815 27.740 -0.281 0.000 2.010 103 C HN 0.542 nan 8.230 nan 0.000 0.486 104 Q N 0.651 120.312 119.800 -0.233 0.000 2.170 104 Q HA -0.162 4.178 4.340 -0.000 0.000 0.203 104 Q C 1.878 177.818 176.000 -0.099 0.000 0.976 104 Q CA 1.348 57.050 55.803 -0.167 0.000 0.858 104 Q CB -0.170 28.558 28.738 -0.016 0.000 0.907 104 Q HN 0.667 nan 8.270 nan 0.000 0.433 105 N N -0.272 118.390 118.700 -0.064 0.000 2.171 105 N HA -0.104 4.636 4.740 -0.000 0.000 0.184 105 N C 1.811 177.309 175.510 -0.021 0.000 1.021 105 N CA 0.924 53.955 53.050 -0.031 0.000 0.854 105 N CB -0.317 38.162 38.487 -0.014 0.000 0.994 105 N HN 0.032 nan 8.380 nan 0.000 0.426 106 V N 1.703 121.609 119.914 -0.013 0.000 2.332 106 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 106 V C 2.323 178.432 176.094 0.025 0.000 1.055 106 V CA 1.252 63.574 62.300 0.037 0.000 1.038 106 V CB -0.586 31.286 31.823 0.082 0.000 0.651 106 V HN 0.235 nan 8.190 nan 0.000 0.450 107 L N 0.089 121.280 121.223 -0.052 0.000 2.083 107 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 107 L C 2.687 179.522 176.870 -0.059 0.000 1.083 107 L CA 1.419 56.211 54.840 -0.080 0.000 0.752 107 L CB -0.771 41.177 42.059 -0.186 0.000 0.899 107 L HN 0.358 nan 8.230 nan 0.000 0.433 108 A N -0.500 122.291 122.820 -0.049 0.000 1.969 108 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 108 A C 2.239 179.808 177.584 -0.025 0.000 1.169 108 A CA 1.320 53.337 52.037 -0.032 0.000 0.635 108 A CB -0.332 18.654 19.000 -0.024 0.000 0.810 108 A HN 0.478 nan 8.150 nan 0.000 0.445 109 Q N -0.477 119.313 119.800 -0.016 0.000 2.079 109 Q HA -0.091 4.249 4.340 -0.000 0.000 0.200 109 Q C 2.141 178.125 176.000 -0.027 0.000 0.974 109 Q CA 1.496 57.292 55.803 -0.011 0.000 0.840 109 Q CB -0.338 28.406 28.738 0.009 0.000 0.898 109 Q HN 0.506 nan 8.270 nan 0.000 0.430 110 V N 1.416 121.307 119.914 -0.038 0.000 2.255 110 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 110 V C 2.268 178.314 176.094 -0.080 0.000 1.051 110 V CA 2.034 64.282 62.300 -0.088 0.000 1.018 110 V CB -0.544 31.193 31.823 -0.144 0.000 0.641 110 V HN 0.245 nan 8.190 nan 0.000 0.445 111 K N 0.680 121.042 120.400 -0.062 0.000 2.063 111 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 111 K C 2.465 179.042 176.600 -0.039 0.000 1.048 111 K CA 2.059 58.316 56.287 -0.049 0.000 0.928 111 K CB -0.894 31.583 32.500 -0.037 0.000 0.713 111 K HN 0.368 nan 8.250 nan 0.000 0.442 112 S N 0.010 115.690 115.700 -0.033 0.000 2.368 112 S HA -0.131 4.339 4.470 -0.000 0.000 0.225 112 S C 1.680 176.262 174.600 -0.029 0.000 1.030 112 S CA 1.229 59.414 58.200 -0.026 0.000 0.999 112 S CB -0.356 62.832 63.200 -0.020 0.000 0.844 112 S HN 0.352 nan 8.310 nan 0.000 0.459 113 E N 1.146 121.323 120.200 -0.038 0.000 2.110 113 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 113 E C 2.131 178.704 176.600 -0.046 0.000 0.988 113 E CA 0.884 57.258 56.400 -0.043 0.000 0.804 113 E CB -0.499 29.168 29.700 -0.056 0.000 0.745 113 E HN 0.542 nan 8.360 nan 0.000 0.458 114 L N 0.964 122.155 121.223 -0.053 0.000 2.093 114 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 114 L C 2.336 179.186 176.870 -0.032 0.000 1.085 114 L CA 0.906 55.717 54.840 -0.048 0.000 0.755 114 L CB -0.305 41.721 42.059 -0.055 0.000 0.904 114 L HN 0.012 nan 8.230 nan 0.000 0.435 115 E N 0.564 120.747 120.200 -0.028 0.000 2.150 115 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 115 E C 2.110 178.700 176.600 -0.017 0.000 0.985 115 E CA 0.974 57.362 56.400 -0.020 0.000 0.814 115 E CB -0.015 29.674 29.700 -0.017 0.000 0.752 115 E HN 0.464 nan 8.360 nan 0.000 0.466 116 K N 0.365 120.753 120.400 -0.019 0.000 2.097 116 K HA -0.040 4.280 4.320 -0.000 0.000 0.206 116 K C 2.238 178.829 176.600 -0.015 0.000 1.049 116 K CA 0.835 57.112 56.287 -0.016 0.000 0.933 116 K CB -0.077 32.412 32.500 -0.017 0.000 0.717 116 K HN 0.110 nan 8.250 nan 0.000 0.442 117 I N 0.724 121.283 120.570 -0.018 0.000 2.439 117 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 117 I C 2.214 178.324 176.117 -0.011 0.000 1.139 117 I CA 0.897 62.188 61.300 -0.015 0.000 1.438 117 I CB -0.051 37.938 38.000 -0.019 0.000 1.085 117 I HN 0.032 nan 8.210 nan 0.000 0.427 118 K N 0.899 121.292 120.400 -0.012 0.000 2.063 118 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 118 K C 2.096 178.692 176.600 -0.007 0.000 1.048 118 K CA 1.306 57.588 56.287 -0.009 0.000 0.928 118 K CB -0.009 32.485 32.500 -0.010 0.000 0.713 118 K HN 0.142 nan 8.250 nan 0.000 0.442 119 E N 0.765 120.960 120.200 -0.008 0.000 2.031 119 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 119 E C 0.511 177.108 176.600 -0.005 0.000 0.994 119 E CA 0.611 57.007 56.400 -0.006 0.000 0.800 119 E CB -0.255 29.441 29.700 -0.007 0.000 0.752 119 E HN 0.252 nan 8.360 nan 0.000 0.447 120 E N 0.000 120.197 120.200 -0.005 0.000 2.725 120 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 120 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 120 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440