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 2w4y_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALGDTLTITL GGSGGTAKVL RKINQDGYTS EYYLPETSSS FRAKVRHTKE DATA SEQUENCE SVKPNQVQYE RHNVEFTETV YASGSTPEFV RQAYVVIRHK VGDVSATVSD DATA SEQUENCE LGEALSFYLN EALYGKLIGW ES 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.645 177.584 0.102 0.000 1.274 1 A CA 0.000 52.078 52.037 0.069 0.000 0.836 1 A CB 0.000 19.030 19.000 0.050 0.000 0.831 2 L N -2.539 118.739 121.223 0.091 0.000 3.570 2 L HA 0.032 4.372 4.340 -0.000 0.000 0.382 2 L C 0.890 177.824 176.870 0.106 0.000 0.698 2 L CA 3.012 57.914 54.840 0.103 0.000 2.990 2 L CB -0.992 41.159 42.059 0.153 0.000 0.731 2 L HN 2.954 nan 8.230 nan 0.000 0.725 3 G N -1.732 107.153 108.800 0.143 0.000 2.334 3 G HA2 0.115 4.075 3.960 -0.000 0.000 0.566 3 G HA3 0.115 4.075 3.960 -0.000 0.000 0.566 3 G C -0.271 174.771 174.900 0.237 0.000 1.413 3 G CA 0.037 45.225 45.100 0.148 0.000 0.993 3 G HN 0.291 nan 8.290 nan 0.000 0.642 4 D N -0.886 119.623 120.400 0.182 0.000 2.327 4 D HA 0.107 4.747 4.640 -0.000 0.000 0.205 4 D C 1.244 177.700 176.300 0.260 0.000 0.989 4 D CA 1.694 55.796 54.000 0.170 0.000 0.873 4 D CB 0.441 41.292 40.800 0.084 0.000 0.955 4 D HN 0.830 nan 8.370 nan 0.000 0.515 5 T N -1.454 113.247 114.554 0.245 0.000 2.930 5 T HA 0.628 4.978 4.350 -0.000 0.000 0.290 5 T C -0.567 174.199 174.700 0.111 0.000 1.052 5 T CA -0.923 61.311 62.100 0.223 0.000 1.017 5 T CB 2.466 71.388 68.868 0.090 0.000 1.137 5 T HN 0.017 nan 8.240 nan 0.000 0.511 6 L N 1.159 122.370 121.223 -0.019 0.000 2.438 6 L HA 0.612 4.952 4.340 -0.000 0.000 0.270 6 L C -0.996 175.769 176.870 -0.176 0.000 0.972 6 L CA -0.471 54.217 54.840 -0.253 0.000 0.831 6 L CB 2.214 43.843 42.059 -0.717 0.000 1.273 6 L HN 0.905 nan 8.230 nan 0.000 0.405 7 T N 5.969 120.435 114.554 -0.146 0.000 2.743 7 T HA 0.499 4.849 4.350 -0.000 0.000 0.292 7 T C 0.002 174.585 174.700 -0.194 0.000 0.972 7 T CA -0.131 61.875 62.100 -0.156 0.000 0.967 7 T CB 0.686 69.495 68.868 -0.099 0.000 0.926 7 T HN 0.343 nan 8.240 nan 0.000 0.459 8 I N 3.659 124.040 120.570 -0.314 0.000 2.297 8 I HA 0.184 4.354 4.170 -0.000 0.000 0.291 8 I C 0.385 176.372 176.117 -0.217 0.000 1.033 8 I CA -0.414 60.661 61.300 -0.375 0.000 1.253 8 I CB 0.831 38.468 38.000 -0.605 0.000 1.396 8 I HN 0.518 nan 8.210 nan 0.000 0.476 9 T N 7.699 122.200 114.554 -0.089 0.000 2.891 9 T HA 0.377 4.727 4.350 -0.000 0.000 0.315 9 T C 0.328 175.013 174.700 -0.025 0.000 1.054 9 T CA -0.516 61.547 62.100 -0.062 0.000 0.958 9 T CB -0.111 68.743 68.868 -0.022 0.000 1.008 9 T HN 0.299 nan 8.240 nan 0.000 0.521 10 L N 2.314 123.507 121.223 -0.051 0.000 2.540 10 L HA 0.294 4.634 4.340 -0.000 0.000 0.276 10 L C 1.551 178.422 176.870 0.003 0.000 1.212 10 L CA 0.388 55.223 54.840 -0.008 0.000 0.893 10 L CB -0.045 42.009 42.059 -0.008 0.000 1.138 10 L HN 0.934 nan 8.230 nan 0.000 0.491 11 G N 1.757 110.566 108.800 0.014 0.000 2.143 11 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.249 11 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.249 11 G C 0.647 175.563 174.900 0.028 0.000 0.981 11 G CA 0.114 45.224 45.100 0.016 0.000 0.665 11 G HN 1.486 nan 8.290 nan 0.000 0.528 12 G N -0.786 108.037 108.800 0.038 0.000 2.598 12 G HA2 0.153 4.113 3.960 -0.000 0.000 0.244 12 G HA3 0.153 4.113 3.960 -0.000 0.000 0.244 12 G C 0.482 175.405 174.900 0.037 0.000 1.302 12 G CA 0.921 46.053 45.100 0.053 0.000 0.903 12 G HN 2.023 nan 8.290 nan 0.000 0.575 13 S N 0.752 116.477 115.700 0.042 0.000 2.563 13 S HA 0.460 4.930 4.470 -0.000 0.000 0.294 13 S C 1.882 176.493 174.600 0.019 0.000 1.279 13 S CA 1.861 60.079 58.200 0.030 0.000 1.069 13 S CB -0.174 63.047 63.200 0.035 0.000 0.828 13 S HN 2.758 nan 8.310 nan 0.000 0.497 14 G N 3.310 112.116 108.800 0.009 0.000 2.184 14 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.264 14 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.264 14 G C 0.710 175.608 174.900 -0.002 0.000 0.975 14 G CA 0.431 45.533 45.100 0.003 0.000 0.642 14 G HN 1.277 nan 8.290 nan 0.000 0.536 15 G N -0.751 108.047 108.800 -0.003 0.000 2.485 15 G HA2 0.464 4.424 3.960 -0.000 0.000 0.260 15 G HA3 0.464 4.424 3.960 -0.000 0.000 0.260 15 G C 0.210 175.093 174.900 -0.028 0.000 1.459 15 G CA 0.639 45.733 45.100 -0.010 0.000 1.060 15 G HN 0.639 nan 8.290 nan 0.000 0.546 16 T N 1.105 115.635 114.554 -0.040 0.000 2.723 16 T HA 0.516 4.866 4.350 -0.000 0.000 0.297 16 T C 0.543 175.178 174.700 -0.109 0.000 0.925 16 T CA 0.044 62.103 62.100 -0.067 0.000 1.030 16 T CB 0.707 69.534 68.868 -0.068 0.000 0.905 16 T HN 0.741 nan 8.240 nan 0.000 0.502 17 A N 4.610 127.365 122.820 -0.108 0.000 2.401 17 A HA 0.497 4.817 4.320 -0.000 0.000 0.259 17 A C 0.295 177.753 177.584 -0.209 0.000 1.103 17 A CA -0.384 51.569 52.037 -0.139 0.000 0.789 17 A CB 0.319 19.259 19.000 -0.100 0.000 1.035 17 A HN 0.559 nan 8.150 nan 0.000 0.491 18 K N 2.748 122.975 120.400 -0.290 0.000 2.483 18 K HA 0.367 4.687 4.320 -0.000 0.000 0.256 18 K C -1.301 175.116 176.600 -0.304 0.000 0.961 18 K CA -0.483 55.561 56.287 -0.405 0.000 0.873 18 K CB 1.744 33.787 32.500 -0.762 0.000 1.107 18 K HN 0.372 nan 8.250 nan 0.000 0.432 19 V N 5.589 125.375 119.914 -0.213 0.000 2.353 19 V HA 0.256 4.376 4.120 -0.000 0.000 0.264 19 V C 0.533 176.565 176.094 -0.102 0.000 1.049 19 V CA -0.615 61.603 62.300 -0.137 0.000 0.896 19 V CB 0.243 32.016 31.823 -0.085 0.000 1.025 19 V HN 0.487 nan 8.190 nan 0.000 0.475 20 L N 5.299 126.481 121.223 -0.069 0.000 2.421 20 L HA 0.672 5.012 4.340 -0.000 0.000 0.263 20 L C 0.330 177.293 176.870 0.155 0.000 1.122 20 L CA -0.833 54.026 54.840 0.032 0.000 0.804 20 L CB 0.757 42.870 42.059 0.089 0.000 1.150 20 L HN 0.435 nan 8.230 nan 0.000 0.457 21 R N 1.061 121.666 120.500 0.175 0.000 2.589 21 R HA 0.330 4.670 4.340 -0.000 0.000 0.293 21 R C -0.517 175.832 176.300 0.081 0.000 0.963 21 R CA -0.924 55.269 56.100 0.155 0.000 0.905 21 R CB 1.894 32.246 30.300 0.087 0.000 1.144 21 R HN 0.483 nan 8.270 nan 0.000 0.459 22 K N 3.342 123.674 120.400 -0.112 0.000 2.412 22 K HA 0.067 4.387 4.320 -0.000 0.000 0.284 22 K C 1.135 177.601 176.600 -0.224 0.000 1.046 22 K CA 0.184 56.145 56.287 -0.542 0.000 0.999 22 K CB 0.384 32.549 32.500 -0.557 0.000 0.941 22 K HN 0.643 nan 8.250 nan 0.000 0.474 23 I N 0.156 120.612 120.570 -0.190 0.000 4.288 23 I HA 0.303 4.473 4.170 -0.000 0.000 0.331 23 I C -0.309 175.748 176.117 -0.101 0.000 1.322 23 I CA -0.457 60.790 61.300 -0.088 0.000 1.149 23 I CB 0.509 38.493 38.000 -0.027 0.000 1.112 23 I HN 0.382 nan 8.210 nan 0.000 0.403 24 N N 1.526 120.146 118.700 -0.133 0.000 2.815 24 N HA 0.365 5.105 4.740 -0.000 0.000 0.253 24 N C -1.823 173.628 175.510 -0.097 0.000 1.202 24 N CA -0.312 52.679 53.050 -0.098 0.000 0.925 24 N CB 1.597 40.039 38.487 -0.076 0.000 1.622 24 N HN 0.276 nan 8.380 nan 0.000 0.497 25 Q N 1.926 121.683 119.800 -0.071 0.000 2.334 25 Q HA 0.562 4.902 4.340 -0.000 0.000 0.249 25 Q C -2.132 173.836 176.000 -0.053 0.000 0.909 25 Q CA -0.484 55.288 55.803 -0.051 0.000 0.823 25 Q CB 1.232 29.940 28.738 -0.050 0.000 1.353 25 Q HN 0.416 nan 8.270 nan 0.000 0.433 26 D N 2.432 122.807 120.400 -0.042 0.000 2.756 26 D HA 0.545 5.185 4.640 -0.000 0.000 0.226 26 D C -0.064 176.208 176.300 -0.046 0.000 1.186 26 D CA 0.261 54.226 54.000 -0.058 0.000 0.845 26 D CB 1.885 42.663 40.800 -0.038 0.000 1.610 26 D HN 0.910 nan 8.370 nan 0.000 0.465 27 G N 1.750 110.491 108.800 -0.097 0.000 2.366 27 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.299 27 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.299 27 G C 0.102 175.082 174.900 0.132 0.000 1.020 27 G CA 0.709 45.796 45.100 -0.021 0.000 1.026 27 G HN 0.600 nan 8.290 nan 0.000 0.512 28 Y N -3.152 117.196 120.300 0.081 0.000 3.234 28 Y HA -0.211 4.339 4.550 -0.000 0.000 0.207 28 Y C 1.047 177.044 175.900 0.163 0.000 1.316 28 Y CA 1.117 59.303 58.100 0.144 0.000 1.309 28 Y CB -2.073 36.481 38.460 0.157 0.000 1.408 28 Y HN 0.576 nan 8.280 nan 0.000 0.544 29 T N -0.415 114.243 114.554 0.173 0.000 2.894 29 T HA 0.724 5.074 4.350 -0.000 0.000 0.309 29 T C -0.383 174.376 174.700 0.097 0.000 1.208 29 T CA -0.756 61.420 62.100 0.127 0.000 1.016 29 T CB 2.369 71.285 68.868 0.081 0.000 1.192 29 T HN 0.068 nan 8.240 nan 0.000 0.491 30 S N 1.239 117.011 115.700 0.120 0.000 2.570 30 S HA 0.677 5.147 4.470 -0.000 0.000 0.286 30 S C -1.295 173.376 174.600 0.118 0.000 1.099 30 S CA -0.793 57.468 58.200 0.102 0.000 0.913 30 S CB 2.116 65.462 63.200 0.244 0.000 1.085 30 S HN 0.749 nan 8.310 nan 0.000 0.480 31 E N 1.273 121.469 120.200 -0.006 0.000 2.274 31 E HA 0.448 4.798 4.350 -0.000 0.000 0.269 31 E C -1.928 174.644 176.600 -0.047 0.000 0.891 31 E CA -0.403 56.039 56.400 0.070 0.000 0.784 31 E CB 0.919 30.630 29.700 0.018 0.000 1.225 31 E HN 0.555 nan 8.360 nan 0.000 0.412 32 Y N 2.329 122.695 120.300 0.109 0.000 2.487 32 Y HA 0.551 5.101 4.550 -0.000 0.000 0.337 32 Y C -0.730 175.294 175.900 0.207 0.000 1.076 32 Y CA -0.675 57.499 58.100 0.123 0.000 1.115 32 Y CB 1.514 40.024 38.460 0.084 0.000 1.235 32 Y HN 0.502 nan 8.280 nan 0.000 0.468 33 Y N 2.079 122.473 120.300 0.157 0.000 2.552 33 Y HA 0.640 5.190 4.550 -0.000 0.000 0.337 33 Y C -2.346 173.612 175.900 0.097 0.000 1.094 33 Y CA -1.624 56.543 58.100 0.113 0.000 1.028 33 Y CB 1.631 40.134 38.460 0.072 0.000 1.321 33 Y HN 0.548 nan 8.280 nan 0.000 0.456 34 L N 8.540 129.447 121.223 -0.527 0.000 2.568 34 L HA 0.635 4.975 4.340 -0.000 0.000 0.262 34 L C -3.006 173.484 176.870 -0.632 0.000 0.980 34 L CA -1.777 52.772 54.840 -0.484 0.000 0.882 34 L CB 1.857 43.792 42.059 -0.205 0.000 1.198 34 L HN 0.419 nan 8.230 nan 0.000 0.425 35 P HA 0.398 nan 4.420 nan 0.000 0.281 35 P C -1.103 176.156 177.300 -0.067 0.000 1.249 35 P CA -0.151 62.741 63.100 -0.347 0.000 0.810 35 P CB 1.832 33.443 31.700 -0.148 0.000 1.008 36 E N -0.463 119.779 120.200 0.071 0.000 2.459 36 E HA 0.234 4.584 4.350 -0.000 0.000 0.275 36 E C 0.918 177.634 176.600 0.193 0.000 0.987 36 E CA -0.590 55.868 56.400 0.096 0.000 0.828 36 E CB 1.003 30.763 29.700 0.099 0.000 1.428 36 E HN 0.382 nan 8.360 nan 0.000 0.457 37 T N -2.237 112.405 114.554 0.147 0.000 2.770 37 T HA -0.140 4.210 4.350 -0.000 0.000 0.263 37 T C 1.831 176.692 174.700 0.269 0.000 1.039 37 T CA 1.633 63.832 62.100 0.165 0.000 1.142 37 T CB -0.316 68.605 68.868 0.090 0.000 0.868 37 T HN 0.365 nan 8.240 nan 0.000 0.435 38 S N 1.304 117.114 115.700 0.183 0.000 2.458 38 S HA 0.282 4.752 4.470 -0.000 0.000 0.223 38 S C 1.086 175.638 174.600 -0.080 0.000 1.019 38 S CA 0.054 58.340 58.200 0.144 0.000 0.937 38 S CB -0.261 62.968 63.200 0.048 0.000 0.788 38 S HN 0.865 nan 8.310 nan 0.000 0.511 39 S N 0.530 116.031 115.700 -0.331 0.000 2.672 39 S HA 0.746 5.216 4.470 -0.000 0.000 0.271 39 S C -0.993 173.229 174.600 -0.631 0.000 1.171 39 S CA -0.304 57.349 58.200 -0.913 0.000 0.817 39 S CB 1.456 64.269 63.200 -0.646 0.000 1.150 39 S HN 0.825 nan 8.310 nan 0.000 0.478 40 S N -0.084 115.208 115.700 -0.681 0.000 2.564 40 S HA 0.840 5.310 4.470 -0.000 0.000 0.274 40 S C -1.620 172.752 174.600 -0.381 0.000 1.124 40 S CA -0.808 57.236 58.200 -0.260 0.000 0.869 40 S CB 0.764 63.992 63.200 0.047 0.000 1.105 40 S HN 0.591 nan 8.310 nan 0.000 0.472 41 F N 0.737 120.588 119.950 -0.165 0.000 2.480 41 F HA 0.767 5.294 4.527 0.000 0.000 0.329 41 F C 0.613 176.425 175.800 0.020 0.000 1.091 41 F CA -0.709 57.229 58.000 -0.103 0.000 0.972 41 F CB 1.987 40.890 39.000 -0.162 0.000 1.150 41 F HN 0.661 nan 8.300 nan 0.000 0.467 42 R N 1.230 121.861 120.500 0.217 0.000 2.604 42 R HA 0.853 5.193 4.340 -0.000 0.000 0.281 42 R C -1.756 174.671 176.300 0.212 0.000 1.020 42 R CA -0.770 55.481 56.100 0.252 0.000 0.899 42 R CB 1.950 32.386 30.300 0.226 0.000 1.205 42 R HN 0.815 nan 8.270 nan 0.000 0.450 43 A N 3.596 126.565 122.820 0.248 0.000 2.356 43 A HA 0.613 4.933 4.320 -0.000 0.000 0.310 43 A C -1.261 176.514 177.584 0.319 0.000 1.075 43 A CA -0.775 51.438 52.037 0.294 0.000 0.746 43 A CB 1.353 20.465 19.000 0.186 0.000 1.221 43 A HN 0.636 nan 8.150 nan 0.000 0.443 44 K N 1.398 121.956 120.400 0.263 0.000 2.378 44 K HA 0.623 4.943 4.320 -0.000 0.000 0.252 44 K C -1.419 175.271 176.600 0.150 0.000 0.931 44 K CA -0.695 55.711 56.287 0.198 0.000 0.794 44 K CB 2.627 35.194 32.500 0.111 0.000 1.181 44 K HN 0.399 nan 8.250 nan 0.000 0.425 45 V N 3.421 123.424 119.914 0.148 0.000 2.417 45 V HA 0.475 4.595 4.120 -0.000 0.000 0.291 45 V C -0.387 175.688 176.094 -0.033 0.000 1.024 45 V CA -0.751 61.581 62.300 0.054 0.000 0.861 45 V CB 1.479 33.375 31.823 0.121 0.000 0.985 45 V HN 0.677 nan 8.190 nan 0.000 0.436 46 R N 3.135 123.536 120.500 -0.164 0.000 2.628 46 R HA 0.603 4.943 4.340 -0.000 0.000 0.288 46 R C -1.358 174.765 176.300 -0.296 0.000 0.980 46 R CA -0.808 55.205 56.100 -0.144 0.000 0.891 46 R CB 2.055 32.322 30.300 -0.055 0.000 1.188 46 R HN 0.727 nan 8.270 nan 0.000 0.450 47 H N 0.907 120.064 119.070 0.145 0.000 2.529 47 H HA 0.426 4.982 4.556 -0.000 0.000 0.348 47 H C -0.553 174.768 175.328 -0.013 0.000 1.079 47 H CA -0.455 55.658 56.048 0.110 0.000 1.198 47 H CB 2.527 32.413 29.762 0.206 0.000 1.521 47 H HN 0.451 nan 8.280 nan 0.000 0.514 48 T N 2.251 116.800 114.554 -0.009 0.000 2.906 48 T HA 0.322 4.672 4.350 -0.000 0.000 0.295 48 T C -0.355 174.264 174.700 -0.136 0.000 1.061 48 T CA -0.911 61.143 62.100 -0.077 0.000 1.000 48 T CB 2.269 71.095 68.868 -0.071 0.000 1.103 48 T HN 0.417 nan 8.240 nan 0.000 0.486 49 K N 2.339 122.663 120.400 -0.127 0.000 2.621 49 K HA 0.259 4.579 4.320 -0.000 0.000 0.233 49 K C -0.513 176.039 176.600 -0.079 0.000 0.972 49 K CA -0.373 55.842 56.287 -0.121 0.000 0.988 49 K CB 0.767 33.184 32.500 -0.138 0.000 1.187 49 K HN 0.618 nan 8.250 nan 0.000 0.471 50 E N 1.463 121.631 120.200 -0.053 0.000 2.534 50 E HA -0.065 4.285 4.350 -0.000 0.000 0.264 50 E C -0.041 176.547 176.600 -0.021 0.000 0.981 50 E CA 0.331 56.719 56.400 -0.019 0.000 0.948 50 E CB 0.459 30.174 29.700 0.026 0.000 0.934 50 E HN 0.616 nan 8.360 nan 0.000 0.459 51 S N 1.007 116.698 115.700 -0.015 0.000 2.563 51 S HA 0.039 4.509 4.470 -0.000 0.000 0.284 51 S C 0.267 174.860 174.600 -0.012 0.000 1.331 51 S CA -1.031 57.160 58.200 -0.015 0.000 1.047 51 S CB 0.670 63.865 63.200 -0.009 0.000 0.859 51 S HN 0.297 nan 8.310 nan 0.000 0.514 52 V N 4.035 123.938 119.914 -0.018 0.000 2.446 52 V HA 0.154 4.274 4.120 -0.000 0.000 0.276 52 V C 0.593 176.681 176.094 -0.010 0.000 1.030 52 V CA -0.112 62.177 62.300 -0.019 0.000 1.033 52 V CB -0.426 31.384 31.823 -0.022 0.000 0.993 52 V HN 0.717 nan 8.190 nan 0.000 0.477 53 K N 7.392 127.788 120.400 -0.006 0.000 2.095 53 K HA 0.415 4.735 4.320 -0.000 0.000 0.252 53 K C -1.160 175.437 176.600 -0.004 0.000 0.977 53 K CA -2.167 54.120 56.287 0.000 0.000 0.900 53 K CB 1.062 33.568 32.500 0.010 0.000 1.060 53 K HN 0.300 nan 8.250 nan 0.000 0.449 54 P HA -0.191 nan 4.420 nan 0.000 0.214 54 P C -0.015 177.283 177.300 -0.004 0.000 1.169 54 P CA 1.566 64.664 63.100 -0.003 0.000 0.908 54 P CB 0.310 32.010 31.700 -0.001 0.000 0.791 55 N N -0.140 118.560 118.700 -0.000 0.000 2.844 55 N HA 0.242 4.982 4.740 -0.000 0.000 0.268 55 N C -0.981 174.532 175.510 0.004 0.000 1.574 55 N CA -0.223 52.827 53.050 -0.000 0.000 0.838 55 N CB 0.453 38.941 38.487 0.002 0.000 1.177 55 N HN 0.165 nan 8.380 nan 0.000 0.495 56 Q N -0.810 118.990 119.800 -0.000 0.000 2.575 56 Q HA 0.434 4.774 4.340 -0.000 0.000 0.290 56 Q C -1.071 174.916 176.000 -0.021 0.000 0.963 56 Q CA -0.894 54.915 55.803 0.009 0.000 0.783 56 Q CB 2.118 30.875 28.738 0.031 0.000 1.467 56 Q HN -0.018 nan 8.270 nan 0.000 0.402 57 V N 1.647 121.543 119.914 -0.029 0.000 2.614 57 V HA 0.103 4.223 4.120 -0.000 0.000 0.291 57 V C -0.182 175.768 176.094 -0.241 0.000 1.049 57 V CA -0.023 62.172 62.300 -0.174 0.000 1.038 57 V CB 1.230 32.899 31.823 -0.257 0.000 0.980 57 V HN 0.629 nan 8.190 nan 0.000 0.481 58 Q N 3.479 123.099 119.800 -0.301 0.000 2.303 58 Q HA 0.389 4.729 4.340 -0.000 0.000 0.257 58 Q C -1.643 174.130 176.000 -0.377 0.000 0.941 58 Q CA -0.457 55.214 55.803 -0.219 0.000 0.931 58 Q CB 0.843 29.504 28.738 -0.128 0.000 1.215 58 Q HN 0.701 nan 8.270 nan 0.000 0.437 59 Y N 1.498 121.744 120.300 -0.091 0.000 2.488 59 Y HA 0.376 4.926 4.550 -0.000 0.000 0.325 59 Y C 0.039 175.803 175.900 -0.226 0.000 1.204 59 Y CA -0.612 57.396 58.100 -0.154 0.000 1.229 59 Y CB 1.530 39.909 38.460 -0.134 0.000 1.274 59 Y HN 0.542 nan 8.280 nan 0.000 0.493 60 E N 1.411 121.473 120.200 -0.229 0.000 2.256 60 E HA 0.579 4.929 4.350 -0.000 0.000 0.267 60 E C -1.160 175.161 176.600 -0.466 0.000 0.892 60 E CA -1.154 55.021 56.400 -0.374 0.000 0.775 60 E CB 2.405 31.831 29.700 -0.458 0.000 1.207 60 E HN 0.455 nan 8.360 nan 0.000 0.420 61 R N 1.358 121.589 120.500 -0.448 0.000 2.670 61 R HA 0.443 4.783 4.340 -0.000 0.000 0.289 61 R C -0.875 175.141 176.300 -0.472 0.000 0.965 61 R CA -0.779 55.110 56.100 -0.351 0.000 0.899 61 R CB 1.481 31.686 30.300 -0.158 0.000 1.173 61 R HN 0.493 nan 8.270 nan 0.000 0.456 62 H N 1.711 120.835 119.070 0.089 0.000 2.589 62 H HA 0.292 4.848 4.556 0.000 0.000 0.351 62 H C -0.926 174.408 175.328 0.009 0.000 1.074 62 H CA -0.757 55.341 56.048 0.082 0.000 1.203 62 H CB 2.135 32.025 29.762 0.213 0.000 1.558 62 H HN 0.534 nan 8.280 nan 0.000 0.522 63 N N 2.299 121.012 118.700 0.020 0.000 2.235 63 N HA 0.324 5.064 4.740 -0.000 0.000 0.293 63 N C -1.704 173.801 175.510 -0.008 0.000 1.083 63 N CA -0.403 52.659 53.050 0.020 0.000 0.801 63 N CB 2.660 41.136 38.487 -0.017 0.000 1.559 63 N HN 0.220 nan 8.380 nan 0.000 0.472 64 V N 2.118 122.048 119.914 0.025 0.000 2.638 64 V HA 0.474 4.594 4.120 -0.000 0.000 0.306 64 V C -0.529 175.574 176.094 0.015 0.000 1.052 64 V CA -0.717 61.586 62.300 0.004 0.000 0.885 64 V CB 1.686 33.478 31.823 -0.052 0.000 0.999 64 V HN 0.724 nan 8.190 nan 0.000 0.424 65 E N 4.122 124.368 120.200 0.076 0.000 2.260 65 E HA 0.455 4.805 4.350 -0.000 0.000 0.266 65 E C -1.997 174.815 176.600 0.353 0.000 0.887 65 E CA -0.538 55.952 56.400 0.151 0.000 0.777 65 E CB 1.576 31.316 29.700 0.066 0.000 1.205 65 E HN 0.401 nan 8.360 nan 0.000 0.414 66 F N 1.761 121.783 119.950 0.121 0.000 2.404 66 F HA 0.445 4.972 4.527 -0.000 0.000 0.339 66 F C 0.329 176.182 175.800 0.088 0.000 1.105 66 F CA -0.746 57.315 58.000 0.102 0.000 1.087 66 F CB 1.980 41.033 39.000 0.089 0.000 1.143 66 F HN 0.213 nan 8.300 nan 0.000 0.491 67 T N 2.277 116.972 114.554 0.236 0.000 3.031 67 T HA 0.188 4.538 4.350 -0.000 0.000 0.305 67 T C -0.803 173.856 174.700 -0.068 0.000 0.985 67 T CA -0.781 61.373 62.100 0.089 0.000 1.008 67 T CB 1.785 70.697 68.868 0.073 0.000 1.005 67 T HN 0.506 nan 8.240 nan 0.000 0.444 68 E N 2.532 122.611 120.200 -0.202 0.000 2.109 68 E HA 0.365 4.715 4.350 -0.000 0.000 0.278 68 E C -0.799 175.511 176.600 -0.485 0.000 0.954 68 E CA -0.514 55.549 56.400 -0.561 0.000 0.779 68 E CB 0.800 30.094 29.700 -0.676 0.000 1.093 68 E HN 0.472 nan 8.360 nan 0.000 0.401 69 T N 3.648 117.887 114.554 -0.526 0.000 2.733 69 T HA 0.227 4.577 4.350 -0.000 0.000 0.294 69 T C -0.256 174.007 174.700 -0.730 0.000 0.956 69 T CA -0.496 61.312 62.100 -0.485 0.000 0.987 69 T CB 0.888 69.580 68.868 -0.294 0.000 0.920 69 T HN 0.188 nan 8.240 nan 0.000 0.470 70 V N 5.602 125.037 119.914 -0.798 0.000 2.368 70 V HA 0.251 4.371 4.120 -0.000 0.000 0.266 70 V C -0.118 175.668 176.094 -0.514 0.000 1.045 70 V CA -1.007 60.810 62.300 -0.805 0.000 0.899 70 V CB -0.562 30.597 31.823 -1.107 0.000 1.006 70 V HN 0.804 nan 8.190 nan 0.000 0.470 71 Y N 2.541 122.719 120.300 -0.204 0.000 2.578 71 Y HA 0.311 4.861 4.550 -0.000 0.000 0.339 71 Y C 1.232 177.103 175.900 -0.049 0.000 1.231 71 Y CA -0.186 57.853 58.100 -0.102 0.000 1.461 71 Y CB 0.466 38.892 38.460 -0.057 0.000 1.323 71 Y HN 0.721 nan 8.280 nan 0.000 0.590 72 A N 2.460 125.380 122.820 0.166 0.000 2.531 72 A HA 0.360 4.680 4.320 -0.000 0.000 0.236 72 A C 0.164 177.817 177.584 0.116 0.000 1.062 72 A CA 0.287 52.403 52.037 0.131 0.000 0.760 72 A CB -0.115 18.945 19.000 0.101 0.000 0.995 72 A HN 0.749 nan 8.150 nan 0.000 0.501 73 S N 1.908 117.673 115.700 0.108 0.000 2.720 73 S HA 0.639 5.109 4.470 -0.000 0.000 0.278 73 S C 0.285 174.926 174.600 0.068 0.000 1.172 73 S CA 0.662 58.912 58.200 0.084 0.000 1.019 73 S CB 0.571 63.825 63.200 0.089 0.000 1.049 73 S HN 2.832 nan 8.310 nan 0.000 0.483 74 G N 3.966 112.796 108.800 0.050 0.000 2.547 74 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.271 74 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.271 74 G C 1.094 176.018 174.900 0.040 0.000 1.209 74 G CA 0.960 46.083 45.100 0.039 0.000 0.959 74 G HN 2.140 nan 8.290 nan 0.000 0.563 75 S N -1.118 114.602 115.700 0.033 0.000 2.399 75 S HA 0.035 4.505 4.470 -0.000 0.000 0.231 75 S C 1.359 175.982 174.600 0.039 0.000 1.022 75 S CA 2.090 60.307 58.200 0.029 0.000 0.983 75 S CB -0.592 62.620 63.200 0.019 0.000 0.803 75 S HN 1.372 nan 8.310 nan 0.000 0.480 76 T N 5.789 120.373 114.554 0.050 0.000 2.765 76 T HA 0.242 4.592 4.350 -0.000 0.000 0.284 76 T C -2.047 172.719 174.700 0.109 0.000 0.946 76 T CA -0.849 61.293 62.100 0.071 0.000 1.185 76 T CB 0.487 69.409 68.868 0.091 0.000 0.887 76 T HN 0.397 nan 8.240 nan 0.000 0.532 77 P HA 0.146 nan 4.420 nan 0.000 0.275 77 P C -0.098 177.329 177.300 0.212 0.000 1.266 77 P CA -0.619 62.557 63.100 0.127 0.000 0.793 77 P CB 0.785 32.542 31.700 0.096 0.000 1.074 78 E N 0.504 120.802 120.200 0.164 0.000 2.360 78 E HA 0.283 4.633 4.350 -0.000 0.000 0.269 78 E C -0.887 175.829 176.600 0.193 0.000 1.022 78 E CA -0.357 56.126 56.400 0.138 0.000 0.887 78 E CB 0.015 29.767 29.700 0.086 0.000 0.990 78 E HN 0.377 nan 8.360 nan 0.000 0.426 79 F N 2.002 121.953 119.950 0.002 0.000 2.726 79 F HA 0.754 5.281 4.527 -0.000 0.000 0.324 79 F C -1.602 174.177 175.800 -0.035 0.000 1.140 79 F CA -1.114 56.882 58.000 -0.007 0.000 0.964 79 F CB 1.028 40.025 39.000 -0.005 0.000 1.399 79 F HN 0.244 nan 8.300 nan 0.000 0.491 80 V N 0.581 120.540 119.914 0.074 0.000 3.130 80 V HA 0.670 4.790 4.120 -0.000 0.000 0.310 80 V C -1.277 174.877 176.094 0.101 0.000 1.158 80 V CA -0.977 61.279 62.300 -0.073 0.000 1.029 80 V CB 2.621 34.423 31.823 -0.036 0.000 1.057 80 V HN 0.857 nan 8.190 nan 0.000 0.436 81 R N 2.737 123.235 120.500 -0.003 0.000 2.561 81 R HA 0.627 4.967 4.340 -0.000 0.000 0.297 81 R C -1.357 174.968 176.300 0.041 0.000 0.969 81 R CA -0.551 55.581 56.100 0.053 0.000 0.879 81 R CB 2.043 32.360 30.300 0.029 0.000 1.178 81 R HN 0.760 nan 8.270 nan 0.000 0.445 82 Q N 1.876 121.724 119.800 0.079 0.000 2.320 82 Q HA 0.661 5.001 4.340 -0.000 0.000 0.272 82 Q C -2.120 173.953 176.000 0.121 0.000 1.023 82 Q CA -0.592 55.283 55.803 0.121 0.000 0.855 82 Q CB 2.514 31.337 28.738 0.141 0.000 1.367 82 Q HN 0.756 nan 8.270 nan 0.000 0.406 83 A N 2.836 125.747 122.820 0.151 0.000 2.449 83 A HA 0.836 5.156 4.320 -0.000 0.000 0.302 83 A C -2.007 175.641 177.584 0.105 0.000 1.048 83 A CA -0.442 51.624 52.037 0.048 0.000 0.708 83 A CB 1.045 20.034 19.000 -0.018 0.000 1.274 83 A HN 0.766 nan 8.150 nan 0.000 0.410 84 Y N -0.658 119.610 120.300 -0.053 0.000 2.624 84 Y HA 0.724 5.274 4.550 -0.000 0.000 0.334 84 Y C -0.882 174.979 175.900 -0.064 0.000 1.155 84 Y CA -1.222 56.825 58.100 -0.087 0.000 1.046 84 Y CB 0.905 39.342 38.460 -0.039 0.000 1.316 84 Y HN 1.328 nan 8.280 nan 0.000 0.457 85 V N 0.013 120.004 119.914 0.128 0.000 3.001 85 V HA 0.977 5.097 4.120 -0.000 0.000 0.314 85 V C -1.547 174.642 176.094 0.159 0.000 1.099 85 V CA -1.168 61.174 62.300 0.070 0.000 0.989 85 V CB 1.563 33.391 31.823 0.009 0.000 1.040 85 V HN 0.895 nan 8.190 nan 0.000 0.434 86 V N 4.009 123.994 119.914 0.119 0.000 2.686 86 V HA 0.582 4.702 4.120 -0.000 0.000 0.306 86 V C -0.821 175.331 176.094 0.097 0.000 1.065 86 V CA -0.393 61.977 62.300 0.115 0.000 0.894 86 V CB 1.743 33.635 31.823 0.115 0.000 1.004 86 V HN 0.797 nan 8.190 nan 0.000 0.424 87 I N 4.352 125.004 120.570 0.137 0.000 2.404 87 I HA 0.613 4.783 4.170 -0.000 0.000 0.293 87 I C -0.090 176.129 176.117 0.170 0.000 0.992 87 I CA -0.495 60.916 61.300 0.184 0.000 1.149 87 I CB 1.768 39.937 38.000 0.282 0.000 1.315 87 I HN 0.689 nan 8.210 nan 0.000 0.446 88 R N 5.791 126.373 120.500 0.137 0.000 2.575 88 R HA 0.641 4.981 4.340 -0.000 0.000 0.293 88 R C -1.503 174.906 176.300 0.183 0.000 0.983 88 R CA -0.461 55.670 56.100 0.052 0.000 0.887 88 R CB 1.790 32.058 30.300 -0.053 0.000 1.184 88 R HN 0.888 nan 8.270 nan 0.000 0.445 89 H N 0.801 120.016 119.070 0.240 0.000 3.017 89 H HA 0.339 4.895 4.556 0.000 0.000 0.346 89 H C -1.468 174.037 175.328 0.295 0.000 1.286 89 H CA -1.320 54.903 56.048 0.292 0.000 1.120 89 H CB 0.756 30.624 29.762 0.176 0.000 1.860 89 H HN 0.587 nan 8.280 nan 0.000 0.542 90 K N 0.650 121.149 120.400 0.165 0.000 2.180 90 K HA 0.283 4.603 4.320 -0.000 0.000 0.251 90 K C 0.087 176.689 176.600 0.003 0.000 1.014 90 K CA -0.371 55.737 56.287 -0.299 0.000 0.913 90 K CB 1.065 33.333 32.500 -0.387 0.000 1.008 90 K HN 0.317 nan 8.250 nan 0.000 0.490 91 V N 1.990 121.838 119.914 -0.111 0.000 2.231 91 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 91 V C 2.212 178.353 176.094 0.078 0.000 1.054 91 V CA 2.575 64.878 62.300 0.005 0.000 1.015 91 V CB -0.926 30.865 31.823 -0.054 0.000 0.638 91 V HN 1.108 nan 8.190 nan 0.000 0.444 92 G N -1.125 107.687 108.800 0.021 0.000 2.848 92 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.208 92 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.208 92 G C 0.455 175.371 174.900 0.027 0.000 1.152 92 G CA 0.006 45.119 45.100 0.022 0.000 0.789 92 G HN 0.482 nan 8.290 nan 0.000 0.531 93 D N 0.227 120.662 120.400 0.059 0.000 2.461 93 D HA -0.069 4.571 4.640 -0.000 0.000 0.231 93 D C 0.468 176.751 176.300 -0.029 0.000 1.208 93 D CA 0.225 54.243 54.000 0.030 0.000 0.879 93 D CB 1.035 41.886 40.800 0.085 0.000 1.220 93 D HN -0.088 nan 8.370 nan 0.000 0.480 94 V N 3.359 123.253 119.914 -0.032 0.000 2.415 94 V HA -0.030 4.090 4.120 -0.000 0.000 0.267 94 V C 1.770 177.816 176.094 -0.079 0.000 1.042 94 V CA 0.278 62.551 62.300 -0.045 0.000 1.000 94 V CB 0.766 32.573 31.823 -0.027 0.000 1.015 94 V HN 0.644 nan 8.190 nan 0.000 0.478 95 S N 5.572 121.212 115.700 -0.099 0.000 2.368 95 S HA -0.277 4.193 4.470 -0.000 0.000 0.226 95 S C 2.173 176.722 174.600 -0.084 0.000 1.044 95 S CA 2.365 60.490 58.200 -0.124 0.000 1.062 95 S CB -0.134 63.006 63.200 -0.100 0.000 0.931 95 S HN 0.987 nan 8.310 nan 0.000 0.440 96 A N 0.386 123.172 122.820 -0.056 0.000 1.892 96 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 96 A C 2.435 179.999 177.584 -0.034 0.000 1.188 96 A CA 2.622 54.635 52.037 -0.040 0.000 0.631 96 A CB -1.776 17.206 19.000 -0.030 0.000 0.822 96 A HN 0.646 nan 8.150 nan 0.000 0.447 97 T N -0.359 114.176 114.554 -0.032 0.000 2.652 97 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 97 T C 1.903 176.594 174.700 -0.015 0.000 1.039 97 T CA 1.680 63.769 62.100 -0.019 0.000 1.153 97 T CB -0.579 68.281 68.868 -0.013 0.000 0.863 97 T HN 0.180 nan 8.240 nan 0.000 0.428 98 V N 1.302 121.196 119.914 -0.032 0.000 2.255 98 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 98 V C 2.729 178.820 176.094 -0.005 0.000 1.051 98 V CA 2.079 64.367 62.300 -0.019 0.000 1.018 98 V CB -1.031 30.731 31.823 -0.100 0.000 0.641 98 V HN 0.520 nan 8.190 nan 0.000 0.445 99 S N -0.113 115.571 115.700 -0.027 0.000 2.380 99 S HA -0.311 4.159 4.470 -0.000 0.000 0.229 99 S C 1.687 176.288 174.600 0.001 0.000 1.043 99 S CA 2.260 60.453 58.200 -0.013 0.000 1.038 99 S CB -0.593 62.592 63.200 -0.026 0.000 0.872 99 S HN 0.686 nan 8.310 nan 0.000 0.456 100 D N 0.508 120.905 120.400 -0.005 0.000 2.182 100 D HA -0.061 4.579 4.640 -0.000 0.000 0.201 100 D C 1.730 178.038 176.300 0.013 0.000 0.986 100 D CA 0.728 54.727 54.000 -0.002 0.000 0.847 100 D CB -0.333 40.461 40.800 -0.009 0.000 0.942 100 D HN 0.337 nan 8.370 nan 0.000 0.467 101 L N 0.133 121.367 121.223 0.019 0.000 2.109 101 L HA 0.119 4.459 4.340 -0.000 0.000 0.207 101 L C 2.157 179.050 176.870 0.037 0.000 1.086 101 L CA 1.662 56.517 54.840 0.026 0.000 0.760 101 L CB -0.861 41.215 42.059 0.029 0.000 0.910 101 L HN 0.071 nan 8.230 nan 0.000 0.437 102 G N -1.097 107.728 108.800 0.042 0.000 2.402 102 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 102 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 102 G C 1.392 176.326 174.900 0.057 0.000 1.162 102 G CA 0.736 45.865 45.100 0.050 0.000 0.777 102 G HN 0.524 nan 8.290 nan 0.000 0.539 103 E N 0.717 120.946 120.200 0.048 0.000 2.110 103 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 103 E C 2.890 179.555 176.600 0.107 0.000 0.988 103 E CA 0.761 57.194 56.400 0.056 0.000 0.804 103 E CB -0.207 29.503 29.700 0.016 0.000 0.745 103 E HN 0.414 nan 8.360 nan 0.000 0.458 104 A N 1.276 124.154 122.820 0.097 0.000 1.933 104 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 104 A C 2.163 179.864 177.584 0.195 0.000 1.175 104 A CA 1.030 53.161 52.037 0.158 0.000 0.628 104 A CB -0.439 18.613 19.000 0.086 0.000 0.814 104 A HN 0.202 nan 8.150 nan 0.000 0.444 105 L N -0.123 121.171 121.223 0.119 0.000 2.027 105 L HA -0.058 4.282 4.340 -0.000 0.000 0.206 105 L C 2.555 179.506 176.870 0.136 0.000 1.074 105 L CA 2.512 57.417 54.840 0.107 0.000 0.745 105 L CB -0.813 41.279 42.059 0.054 0.000 0.898 105 L HN 0.292 nan 8.230 nan 0.000 0.433 106 S N -0.545 115.231 115.700 0.127 0.000 2.370 106 S HA -0.226 4.244 4.470 -0.000 0.000 0.226 106 S C 1.818 176.515 174.600 0.161 0.000 1.033 106 S CA 1.686 59.960 58.200 0.123 0.000 1.011 106 S CB -0.701 62.568 63.200 0.115 0.000 0.852 106 S HN 0.540 nan 8.310 nan 0.000 0.457 107 F N 1.240 121.216 119.950 0.043 0.000 2.146 107 F HA -0.088 4.439 4.527 0.000 0.000 0.298 107 F C 2.058 177.880 175.800 0.037 0.000 1.096 107 F CA 0.922 58.944 58.000 0.037 0.000 1.275 107 F CB -0.782 38.244 39.000 0.044 0.000 1.008 107 F HN 0.235 nan 8.300 nan 0.000 0.480 108 Y N 1.055 121.234 120.300 -0.202 0.000 2.181 108 Y HA 0.003 4.553 4.550 -0.000 0.000 0.288 108 Y C 0.684 176.377 175.900 -0.344 0.000 1.146 108 Y CA 1.196 59.097 58.100 -0.333 0.000 1.164 108 Y CB -0.479 37.877 38.460 -0.173 0.000 0.982 108 Y HN -0.066 nan 8.280 nan 0.000 0.515 109 L N 3.345 124.394 121.223 -0.291 0.000 2.395 109 L HA 0.125 4.465 4.340 -0.000 0.000 0.268 109 L C -0.469 176.130 176.870 -0.452 0.000 1.223 109 L CA -0.328 54.184 54.840 -0.546 0.000 1.093 109 L CB -0.909 40.906 42.059 -0.407 0.000 1.349 109 L HN 0.384 nan 8.230 nan 0.000 0.427 110 N N -0.464 117.956 118.700 -0.467 0.000 2.671 110 N HA 0.141 4.881 4.740 -0.000 0.000 0.303 110 N C 0.713 176.184 175.510 -0.065 0.000 1.277 110 N CA -0.941 51.996 53.050 -0.188 0.000 0.933 110 N CB 0.594 38.958 38.487 -0.205 0.000 1.190 110 N HN 0.263 nan 8.380 nan 0.000 0.600 111 E N -0.404 119.839 120.200 0.071 0.000 2.049 111 E HA -0.283 4.067 4.350 -0.000 0.000 0.198 111 E C 1.746 178.375 176.600 0.048 0.000 1.007 111 E CA 1.862 58.342 56.400 0.133 0.000 0.809 111 E CB -0.498 29.244 29.700 0.069 0.000 0.749 111 E HN 0.639 nan 8.360 nan 0.000 0.450 112 A N 0.901 123.694 122.820 -0.044 0.000 1.892 112 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 112 A C 2.216 179.731 177.584 -0.116 0.000 1.188 112 A CA 1.762 53.753 52.037 -0.076 0.000 0.631 112 A CB -0.926 18.008 19.000 -0.109 0.000 0.822 112 A HN 0.417 nan 8.150 nan 0.000 0.447 113 L N -1.686 119.393 121.223 -0.240 0.000 1.994 113 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 113 L C 2.423 179.164 176.870 -0.215 0.000 1.071 113 L CA 1.996 56.635 54.840 -0.334 0.000 0.745 113 L CB -0.656 41.023 42.059 -0.634 0.000 0.892 113 L HN 0.523 nan 8.230 nan 0.000 0.431 114 Y N -0.427 119.801 120.300 -0.120 0.000 2.193 114 Y HA -0.279 4.271 4.550 -0.000 0.000 0.285 114 Y C 2.414 178.284 175.900 -0.050 0.000 1.166 114 Y CA 1.067 59.122 58.100 -0.076 0.000 1.181 114 Y CB -0.896 37.531 38.460 -0.055 0.000 0.976 114 Y HN 0.357 nan 8.280 nan 0.000 0.520 115 G N 0.279 109.144 108.800 0.109 0.000 2.480 115 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 115 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 115 G C 1.588 176.516 174.900 0.046 0.000 1.200 115 G CA 1.132 46.271 45.100 0.065 0.000 0.782 115 G HN 0.303 nan 8.290 nan 0.000 0.554 116 K N 0.169 120.574 120.400 0.009 0.000 2.063 116 K HA -0.011 4.309 4.320 -0.000 0.000 0.208 116 K C 2.554 179.165 176.600 0.018 0.000 1.048 116 K CA 0.899 57.190 56.287 0.007 0.000 0.928 116 K CB -0.445 32.036 32.500 -0.031 0.000 0.713 116 K HN 0.283 nan 8.250 nan 0.000 0.442 117 L N 0.991 122.212 121.223 -0.005 0.000 2.012 117 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 117 L C 2.467 179.326 176.870 -0.019 0.000 1.073 117 L CA 1.333 56.156 54.840 -0.029 0.000 0.748 117 L CB -0.499 41.549 42.059 -0.018 0.000 0.891 117 L HN 0.177 nan 8.230 nan 0.000 0.431 118 I N -0.205 120.396 120.570 0.052 0.000 2.454 118 I HA -0.182 3.988 4.170 -0.000 0.000 0.254 118 I C 2.115 178.364 176.117 0.221 0.000 1.156 118 I CA 1.194 62.555 61.300 0.102 0.000 1.433 118 I CB -0.651 37.408 38.000 0.100 0.000 1.082 118 I HN 0.273 nan 8.210 nan 0.000 0.432 119 G N -1.448 107.460 108.800 0.180 0.000 3.181 119 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.219 119 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.219 119 G C 0.002 175.116 174.900 0.356 0.000 1.182 119 G CA -0.358 44.878 45.100 0.227 0.000 0.791 119 G HN 0.517 nan 8.290 nan 0.000 0.537 120 W N 0.077 121.381 121.300 0.006 0.000 3.834 120 W HA -0.169 4.491 4.660 0.000 0.000 0.320 120 W C 0.327 176.848 176.519 0.003 0.000 1.201 120 W CA 0.015 57.363 57.345 0.005 0.000 0.701 120 W CB -2.058 27.404 29.460 0.003 0.000 2.264 120 W HN 0.308 nan 8.180 nan 0.000 1.413 121 E N 0.438 120.709 120.200 0.118 0.000 2.290 121 E HA 0.352 4.702 4.350 -0.000 0.000 0.277 121 E C 0.618 177.231 176.600 0.022 0.000 1.035 121 E CA 0.002 56.444 56.400 0.070 0.000 0.873 121 E CB 1.317 31.043 29.700 0.043 0.000 1.029 121 E HN -0.036 nan 8.360 nan 0.000 0.419 122 S N 0.000 115.717 115.700 0.028 0.000 2.498 122 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 122 S CA 0.000 58.202 58.200 0.004 0.000 1.107 122 S CB 0.000 63.206 63.200 0.011 0.000 0.593 122 S HN 0.000 nan 8.310 nan 0.000 0.517