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 2x9r_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGRFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.619 176.600 0.032 0.000 1.382 2 E CA 0.000 56.407 56.400 0.012 0.000 0.976 2 E CB 0.000 29.691 29.700 -0.014 0.000 0.812 3 Q N -0.866 118.941 119.800 0.010 0.000 2.831 3 Q HA 0.505 4.845 4.340 0.000 0.000 0.322 3 Q C -1.876 174.055 176.000 -0.115 0.000 0.923 3 Q CA -0.869 54.978 55.803 0.074 0.000 0.767 3 Q CB 2.140 30.892 28.738 0.024 0.000 1.469 3 Q HN 0.076 nan 8.270 nan 0.000 0.496 4 Y N 0.143 120.431 120.300 -0.018 0.000 2.323 4 Y HA 0.368 4.918 4.550 0.000 0.000 0.322 4 Y C -1.580 174.470 175.900 0.250 0.000 1.133 4 Y CA -0.685 57.268 58.100 -0.244 0.000 1.093 4 Y CB 1.271 39.403 38.460 -0.546 0.000 1.203 4 Y HN 0.516 nan 8.280 nan 0.000 0.427 5 Y N 1.840 122.392 120.300 0.421 0.000 2.429 5 Y HA 0.893 5.443 4.550 0.000 0.000 0.342 5 Y C -0.271 175.763 175.900 0.223 0.000 1.004 5 Y CA -0.856 57.468 58.100 0.374 0.000 1.075 5 Y CB 2.066 40.779 38.460 0.421 0.000 1.214 5 Y HN 0.693 nan 8.280 nan 0.000 0.455 6 G N 2.631 110.889 108.800 -0.903 0.000 2.719 6 G HA2 0.452 4.412 3.960 0.000 0.000 0.298 6 G HA3 0.452 4.412 3.960 0.000 0.000 0.298 6 G C -1.604 172.756 174.900 -0.900 0.000 1.411 6 G CA -0.903 43.818 45.100 -0.632 0.000 0.991 6 G HN 0.569 nan 8.290 nan 0.000 0.509 7 T N 0.565 114.857 114.554 -0.436 0.000 2.845 7 T HA 0.612 4.962 4.350 0.000 0.000 0.288 7 T C 0.464 175.075 174.700 -0.147 0.000 0.980 7 T CA 0.018 61.986 62.100 -0.221 0.000 1.071 7 T CB 1.629 70.509 68.868 0.019 0.000 0.941 7 T HN 0.872 nan 8.240 nan 0.000 0.487 8 G N 2.852 111.579 108.800 -0.123 0.000 2.675 8 G HA2 0.624 4.584 3.960 0.000 0.000 0.297 8 G HA3 0.624 4.584 3.960 0.000 0.000 0.297 8 G C -0.742 174.135 174.900 -0.038 0.000 1.399 8 G CA -0.718 44.334 45.100 -0.080 0.000 0.981 8 G HN 0.558 nan 8.290 nan 0.000 0.519 9 R N 1.585 122.073 120.500 -0.020 0.000 2.673 9 R HA 0.738 5.078 4.340 0.000 0.000 0.281 9 R C -0.889 175.409 176.300 -0.003 0.000 0.991 9 R CA -1.020 55.077 56.100 -0.005 0.000 0.896 9 R CB 2.668 32.970 30.300 0.003 0.000 1.201 9 R HN 0.405 nan 8.270 nan 0.000 0.457 10 R N 2.424 122.925 120.500 0.002 0.000 3.599 10 R HA 0.021 4.361 4.340 0.000 0.000 0.310 10 R C -1.696 174.607 176.300 0.006 0.000 1.004 10 R CA -0.500 55.601 56.100 0.001 0.000 1.105 10 R CB 0.968 31.265 30.300 -0.004 0.000 1.350 10 R HN 0.814 nan 8.270 nan 0.000 0.412 11 K N 3.208 123.611 120.400 0.005 0.000 4.854 11 K HA -0.174 4.146 4.320 0.000 0.000 0.338 11 K C -0.087 176.520 176.600 0.013 0.000 1.013 11 K CA 1.335 57.626 56.287 0.007 0.000 1.072 11 K CB -0.342 32.161 32.500 0.005 0.000 1.642 11 K HN 0.776 nan 8.250 nan 0.000 0.426 12 E N -3.190 117.018 120.200 0.013 0.000 3.146 12 E HA -0.279 4.071 4.350 0.000 0.000 0.277 12 E C -0.349 176.264 176.600 0.022 0.000 1.003 12 E CA 1.775 58.184 56.400 0.016 0.000 0.861 12 E CB -1.524 28.186 29.700 0.015 0.000 1.436 12 E HN 0.669 nan 8.360 nan 0.000 0.455 13 A N 0.311 123.146 122.820 0.024 0.000 2.330 13 A HA 0.639 4.959 4.320 0.000 0.000 0.313 13 A C -0.088 177.511 177.584 0.026 0.000 1.124 13 A CA -0.442 51.615 52.037 0.034 0.000 0.774 13 A CB 1.663 20.689 19.000 0.044 0.000 1.198 13 A HN -0.012 nan 8.150 nan 0.000 0.465 14 V N 0.669 120.598 119.914 0.025 0.000 2.914 14 V HA 0.931 5.051 4.120 0.000 0.000 0.314 14 V C 0.191 176.285 176.094 0.000 0.000 1.084 14 V CA -0.216 62.089 62.300 0.009 0.000 0.963 14 V CB 1.900 33.728 31.823 0.007 0.000 1.025 14 V HN 1.492 nan 8.190 nan 0.000 0.432 15 A N 2.742 125.542 122.820 -0.033 0.000 2.549 15 A HA 0.858 5.178 4.320 0.000 0.000 0.297 15 A C -0.933 176.561 177.584 -0.149 0.000 1.061 15 A CA -0.778 51.218 52.037 -0.070 0.000 0.690 15 A CB 1.847 20.821 19.000 -0.044 0.000 1.287 15 A HN 0.747 nan 8.150 nan 0.000 0.402 16 R N 1.258 121.622 120.500 -0.226 0.000 2.295 16 R HA 0.571 4.911 4.340 0.000 0.000 0.324 16 R C -1.417 174.559 176.300 -0.540 0.000 0.968 16 R CA -0.341 55.530 56.100 -0.383 0.000 0.837 16 R CB 1.425 31.495 30.300 -0.383 0.000 1.133 16 R HN 0.514 nan 8.270 nan 0.000 0.450 17 V N 6.132 125.687 119.914 -0.599 0.000 2.407 17 V HA 0.408 4.528 4.120 0.000 0.000 0.278 17 V C -0.430 175.507 176.094 -0.261 0.000 1.037 17 V CA -0.030 62.024 62.300 -0.410 0.000 0.900 17 V CB 0.906 32.538 31.823 -0.319 0.000 0.983 17 V HN 0.647 nan 8.190 nan 0.000 0.459 18 F N 5.414 125.396 119.950 0.053 0.000 2.557 18 F HA 0.618 5.145 4.527 0.000 0.000 0.316 18 F C -0.231 175.650 175.800 0.135 0.000 1.141 18 F CA -0.821 57.291 58.000 0.187 0.000 0.922 18 F CB 1.854 41.070 39.000 0.360 0.000 1.194 18 F HN 0.218 nan 8.300 nan 0.000 0.443 19 L N 3.224 124.647 121.223 0.333 0.000 2.279 19 L HA 0.771 5.111 4.340 0.000 0.000 0.262 19 L C -0.865 176.149 176.870 0.241 0.000 1.019 19 L CA -1.122 53.792 54.840 0.124 0.000 0.823 19 L CB 2.690 44.577 42.059 -0.288 0.000 1.358 19 L HN 0.595 nan 8.230 nan 0.000 0.432 20 R N 0.673 121.245 120.500 0.120 0.000 2.572 20 R HA 0.253 4.593 4.340 0.000 0.000 0.273 20 R C -2.789 173.537 176.300 0.043 0.000 1.168 20 R CA -1.654 54.546 56.100 0.168 0.000 1.021 20 R CB 1.874 32.240 30.300 0.110 0.000 1.249 20 R HN 0.228 nan 8.270 nan 0.000 0.423 21 P HA -0.038 nan 4.420 nan 0.000 0.253 21 P C -0.276 176.913 177.300 -0.185 0.000 1.170 21 P CA 0.663 63.579 63.100 -0.307 0.000 0.806 21 P CB 0.576 32.113 31.700 -0.272 0.000 0.775 22 G N 3.072 111.765 108.800 -0.179 0.000 2.947 22 G HA2 0.186 4.146 3.960 0.000 0.000 0.293 22 G HA3 0.186 4.146 3.960 0.000 0.000 0.293 22 G C 0.431 175.280 174.900 -0.084 0.000 1.243 22 G CA -0.713 44.329 45.100 -0.097 0.000 0.802 22 G HN 0.376 nan 8.290 nan 0.000 0.560 23 N N -0.632 118.042 118.700 -0.042 0.000 2.550 23 N HA 0.312 5.052 4.740 0.000 0.000 0.186 23 N C 1.206 176.707 175.510 -0.015 0.000 1.110 23 N CA 1.093 54.126 53.050 -0.027 0.000 0.912 23 N CB 0.305 38.786 38.487 -0.009 0.000 0.968 23 N HN 1.672 nan 8.380 nan 0.000 0.448 24 G N 0.141 108.933 108.800 -0.013 0.000 2.325 24 G HA2 -0.271 3.689 3.960 0.000 0.000 0.248 24 G HA3 -0.271 3.689 3.960 0.000 0.000 0.248 24 G C -0.492 174.413 174.900 0.009 0.000 1.108 24 G CA 0.088 45.188 45.100 -0.001 0.000 0.881 24 G HN 0.812 nan 8.290 nan 0.000 0.494 25 K N -1.241 119.170 120.400 0.019 0.000 2.221 25 K HA 0.890 5.210 4.320 0.000 0.000 0.243 25 K C -0.707 175.916 176.600 0.039 0.000 0.968 25 K CA -1.182 55.130 56.287 0.042 0.000 0.846 25 K CB 3.008 35.541 32.500 0.055 0.000 1.141 25 K HN 0.352 nan 8.250 nan 0.000 0.434 26 V N 1.192 121.145 119.914 0.066 0.000 2.668 26 V HA 0.329 4.449 4.120 0.000 0.000 0.304 26 V C -1.090 175.097 176.094 0.156 0.000 1.071 26 V CA -0.702 61.635 62.300 0.062 0.000 0.894 26 V CB 2.011 33.777 31.823 -0.094 0.000 1.008 26 V HN 0.980 nan 8.190 nan 0.000 0.425 27 T N 3.822 118.467 114.554 0.152 0.000 2.863 27 T HA 0.763 5.113 4.350 0.000 0.000 0.285 27 T C -0.760 173.993 174.700 0.088 0.000 1.009 27 T CA -0.542 61.651 62.100 0.156 0.000 0.989 27 T CB 2.003 70.978 68.868 0.179 0.000 1.004 27 T HN 0.402 nan 8.240 nan 0.000 0.455 28 V N 3.871 123.806 119.914 0.036 0.000 2.623 28 V HA 0.409 4.529 4.120 0.000 0.000 0.304 28 V C -0.143 175.815 176.094 -0.227 0.000 1.054 28 V CA -1.172 61.073 62.300 -0.092 0.000 0.882 28 V CB 1.608 33.447 31.823 0.026 0.000 1.002 28 V HN 1.019 nan 8.190 nan 0.000 0.424 29 N N 3.371 121.935 118.700 -0.227 0.000 2.727 29 N HA -0.199 4.541 4.740 0.000 0.000 0.249 29 N C 1.075 176.509 175.510 -0.127 0.000 1.048 29 N CA 1.332 54.258 53.050 -0.206 0.000 0.714 29 N CB -0.847 37.426 38.487 -0.356 0.000 0.959 29 N HN 1.706 nan 8.380 nan 0.000 0.544 30 G N -0.478 108.313 108.800 -0.016 0.000 2.249 30 G HA2 -0.329 3.631 3.960 0.000 0.000 0.273 30 G HA3 -0.329 3.631 3.960 0.000 0.000 0.273 30 G C -0.211 174.681 174.900 -0.013 0.000 1.036 30 G CA 1.007 46.122 45.100 0.025 0.000 0.824 30 G HN 0.722 nan 8.290 nan 0.000 0.504 31 Q N -0.748 119.028 119.800 -0.038 0.000 2.416 31 Q HA 0.401 4.741 4.340 0.000 0.000 0.281 31 Q C -1.342 174.683 176.000 0.041 0.000 1.067 31 Q CA -0.966 54.820 55.803 -0.027 0.000 0.809 31 Q CB 1.570 30.239 28.738 -0.115 0.000 1.418 31 Q HN 0.187 nan 8.270 nan 0.000 0.411 32 D N 1.494 121.941 120.400 0.079 0.000 2.345 32 D HA 0.007 4.647 4.640 0.000 0.000 0.247 32 D C 0.586 177.015 176.300 0.215 0.000 1.108 32 D CA 0.088 54.173 54.000 0.141 0.000 0.894 32 D CB 0.745 41.612 40.800 0.111 0.000 1.203 32 D HN 0.485 nan 8.370 nan 0.000 0.430 33 F N 4.715 124.753 119.950 0.146 0.000 2.011 33 F HA -0.262 4.265 4.527 0.000 0.000 0.296 33 F C 1.632 177.585 175.800 0.255 0.000 1.144 33 F CA 1.704 59.855 58.000 0.251 0.000 1.185 33 F CB -0.709 38.411 39.000 0.200 0.000 0.961 33 F HN 0.405 nan 8.300 nan 0.000 0.485 34 N N 0.159 118.830 118.700 -0.048 0.000 2.588 34 N HA -0.155 4.585 4.740 0.000 0.000 0.190 34 N C 1.579 177.028 175.510 -0.101 0.000 1.094 34 N CA 1.189 54.128 53.050 -0.185 0.000 0.921 34 N CB -0.259 38.234 38.487 0.010 0.000 0.959 34 N HN 0.695 nan 8.380 nan 0.000 0.448 35 E N -1.208 118.974 120.200 -0.030 0.000 2.152 35 E HA -0.061 4.289 4.350 0.000 0.000 0.195 35 E C 1.372 177.943 176.600 -0.047 0.000 0.934 35 E CA -0.117 56.273 56.400 -0.017 0.000 0.869 35 E CB -0.228 29.488 29.700 0.027 0.000 0.842 35 E HN 0.294 nan 8.360 nan 0.000 0.472 36 Y N 0.176 120.344 120.300 -0.220 0.000 2.333 36 Y HA -0.076 4.474 4.550 0.000 0.000 0.290 36 Y C 0.284 175.822 175.900 -0.603 0.000 1.144 36 Y CA 1.261 59.100 58.100 -0.435 0.000 1.228 36 Y CB 0.123 38.227 38.460 -0.593 0.000 0.985 36 Y HN 0.010 nan 8.280 nan 0.000 0.542 37 F N 1.127 120.937 119.950 -0.235 0.000 2.848 37 F HA 0.276 4.803 4.527 0.000 0.000 0.321 37 F C 0.328 175.959 175.800 -0.283 0.000 1.281 37 F CA -0.592 57.210 58.000 -0.330 0.000 1.209 37 F CB -0.161 38.631 39.000 -0.348 0.000 1.152 37 F HN -0.126 nan 8.300 nan 0.000 0.521 38 Q N 0.523 120.256 119.800 -0.112 0.000 2.288 38 Q HA 0.463 4.803 4.340 0.000 0.000 0.254 38 Q C 1.180 177.141 176.000 -0.066 0.000 0.932 38 Q CA 0.818 56.570 55.803 -0.086 0.000 0.902 38 Q CB 1.330 30.023 28.738 -0.075 0.000 1.203 38 Q HN 0.733 nan 8.270 nan 0.000 0.415 39 G N 3.347 112.116 108.800 -0.052 0.000 2.268 39 G HA2 -0.257 3.703 3.960 0.000 0.000 0.240 39 G HA3 -0.257 3.703 3.960 0.000 0.000 0.240 39 G C 0.138 175.017 174.900 -0.035 0.000 1.010 39 G CA 0.227 45.303 45.100 -0.040 0.000 0.618 39 G HN 0.586 nan 8.290 nan 0.000 0.516 40 L N 2.481 123.682 121.223 -0.036 0.000 2.422 40 L HA 0.355 4.695 4.340 0.000 0.000 0.256 40 L C 1.354 178.203 176.870 -0.035 0.000 1.202 40 L CA -0.735 54.087 54.840 -0.029 0.000 1.119 40 L CB 0.965 43.015 42.059 -0.015 0.000 1.383 40 L HN 0.011 nan 8.230 nan 0.000 0.411 41 V N 0.850 120.747 119.914 -0.028 0.000 3.306 41 V HA -0.097 4.023 4.120 0.000 0.000 0.309 41 V C 1.788 177.872 176.094 -0.016 0.000 1.173 41 V CA 0.892 63.179 62.300 -0.021 0.000 1.324 41 V CB -1.334 30.482 31.823 -0.012 0.000 1.036 41 V HN 0.767 nan 8.190 nan 0.000 0.420 42 R N 0.543 121.027 120.500 -0.026 0.000 2.243 42 R HA 0.193 4.533 4.340 0.000 0.000 0.193 42 R C 2.267 178.546 176.300 -0.035 0.000 0.933 42 R CA 1.014 57.099 56.100 -0.025 0.000 1.105 42 R CB -0.045 30.237 30.300 -0.030 0.000 1.169 42 R HN 0.412 nan 8.270 nan 0.000 0.599 43 A N 1.539 124.316 122.820 -0.072 0.000 1.929 43 A HA -0.199 4.121 4.320 0.000 0.000 0.221 43 A C 1.717 179.308 177.584 0.011 0.000 1.211 43 A CA 2.157 54.108 52.037 -0.143 0.000 0.657 43 A CB -1.202 17.653 19.000 -0.241 0.000 0.827 43 A HN 0.304 nan 8.150 nan 0.000 0.462 44 V N -3.465 116.498 119.914 0.081 0.000 3.377 44 V HA 0.413 4.533 4.120 0.000 0.000 0.290 44 V C 1.116 177.283 176.094 0.121 0.000 1.188 44 V CA 0.973 63.410 62.300 0.228 0.000 1.265 44 V CB -1.552 30.370 31.823 0.165 0.000 1.011 44 V HN 0.739 nan 8.190 nan 0.000 0.440 45 A N -0.520 122.341 122.820 0.069 0.000 2.545 45 A HA 0.816 5.136 4.320 0.000 0.000 0.263 45 A C 1.895 179.496 177.584 0.028 0.000 1.202 45 A CA 0.553 52.614 52.037 0.040 0.000 0.959 45 A CB 0.295 19.305 19.000 0.016 0.000 1.124 45 A HN 0.904 nan 8.150 nan 0.000 0.543 46 A N -0.607 122.215 122.820 0.004 0.000 2.195 46 A HA 0.361 4.681 4.320 0.000 0.000 0.210 46 A C 1.445 178.991 177.584 -0.063 0.000 1.165 46 A CA 0.651 52.666 52.037 -0.037 0.000 0.806 46 A CB -0.209 18.739 19.000 -0.087 0.000 0.847 46 A HN 0.333 nan 8.150 nan 0.000 0.482 47 L N -0.460 120.722 121.223 -0.070 0.000 2.341 47 L HA 0.079 4.419 4.340 0.000 0.000 0.214 47 L C 1.952 178.786 176.870 -0.061 0.000 1.115 47 L CA 1.020 55.796 54.840 -0.106 0.000 0.820 47 L CB -0.717 41.273 42.059 -0.115 0.000 0.944 47 L HN 0.162 nan 8.230 nan 0.000 0.452 48 E N 0.368 120.571 120.200 0.005 0.000 2.114 48 E HA -0.193 4.157 4.350 0.000 0.000 0.199 48 E C -0.579 175.960 176.600 -0.103 0.000 1.008 48 E CA 1.607 58.030 56.400 0.039 0.000 0.810 48 E CB -1.566 28.249 29.700 0.190 0.000 0.739 48 E HN 0.377 nan 8.360 nan 0.000 0.456 49 P HA -0.100 nan 4.420 nan 0.000 0.231 49 P C 0.856 177.936 177.300 -0.367 0.000 1.158 49 P CA 1.024 63.840 63.100 -0.473 0.000 0.763 49 P CB 0.060 31.678 31.700 -0.136 0.000 0.805 50 L N -1.249 119.839 121.223 -0.225 0.000 2.470 50 L HA 0.206 4.546 4.340 0.000 0.000 0.219 50 L C 2.401 179.191 176.870 -0.133 0.000 1.071 50 L CA 0.216 54.953 54.840 -0.171 0.000 0.850 50 L CB -0.453 41.519 42.059 -0.145 0.000 1.040 50 L HN -0.199 nan 8.230 nan 0.000 0.475 51 R N 1.034 121.458 120.500 -0.126 0.000 2.328 51 R HA 0.165 4.505 4.340 0.000 0.000 0.200 51 R C 0.851 177.088 176.300 -0.106 0.000 0.983 51 R CA 0.528 56.579 56.100 -0.081 0.000 1.062 51 R CB 0.083 30.357 30.300 -0.043 0.000 0.956 51 R HN 0.200 nan 8.270 nan 0.000 0.479 52 A N 0.472 123.176 122.820 -0.194 0.000 2.749 52 A HA 0.225 4.545 4.320 0.000 0.000 0.299 52 A C 0.992 178.437 177.584 -0.231 0.000 1.105 52 A CA -0.428 51.479 52.037 -0.217 0.000 0.987 52 A CB 0.232 19.025 19.000 -0.345 0.000 1.180 52 A HN 0.150 nan 8.150 nan 0.000 0.528 53 V N -4.933 114.886 119.914 -0.157 0.000 3.159 53 V HA 0.314 4.434 4.120 0.000 0.000 0.234 53 V C 0.546 176.609 176.094 -0.053 0.000 1.313 53 V CA 0.899 63.103 62.300 -0.159 0.000 1.271 53 V CB 0.366 32.212 31.823 0.039 0.000 1.053 53 V HN 0.294 nan 8.190 nan 0.000 0.476 54 D N 0.167 120.567 120.400 -0.001 0.000 2.932 54 D HA -0.093 4.547 4.640 0.000 0.000 0.167 54 D C 0.825 177.157 176.300 0.054 0.000 0.726 54 D CA 0.926 54.943 54.000 0.029 0.000 0.857 54 D CB -1.375 39.456 40.800 0.051 0.000 1.392 54 D HN 0.901 nan 8.370 nan 0.000 0.526 55 A N 1.522 124.384 122.820 0.071 0.000 2.437 55 A HA 0.547 4.867 4.320 0.000 0.000 0.303 55 A C 1.076 178.691 177.584 0.051 0.000 1.324 55 A CA 0.020 52.128 52.037 0.119 0.000 0.983 55 A CB 0.097 19.180 19.000 0.139 0.000 1.142 55 A HN 0.311 nan 8.150 nan 0.000 0.541 56 L N 2.297 123.550 121.223 0.050 0.000 2.609 56 L HA 0.401 4.741 4.340 0.000 0.000 0.230 56 L C 1.375 178.257 176.870 0.021 0.000 1.064 56 L CA 1.051 55.900 54.840 0.015 0.000 0.873 56 L CB 0.613 42.678 42.059 0.009 0.000 1.139 56 L HN 0.723 nan 8.230 nan 0.000 0.490 57 G N -1.284 107.540 108.800 0.040 0.000 4.000 57 G HA2 0.115 4.075 3.960 0.000 0.000 0.260 57 G HA3 0.115 4.075 3.960 0.000 0.000 0.260 57 G C 0.976 175.874 174.900 -0.003 0.000 1.047 57 G CA -0.314 44.798 45.100 0.020 0.000 0.860 57 G HN 0.029 nan 8.290 nan 0.000 0.464 58 R N -0.487 120.030 120.500 0.029 0.000 2.235 58 R HA 0.153 4.493 4.340 0.000 0.000 0.213 58 R C -0.370 175.604 176.300 -0.542 0.000 1.059 58 R CA 0.715 56.690 56.100 -0.208 0.000 0.997 58 R CB -0.028 30.170 30.300 -0.170 0.000 0.884 58 R HN 0.321 nan 8.270 nan 0.000 0.462 59 F N -0.143 119.720 119.950 -0.146 0.000 2.556 59 F HA 0.289 4.816 4.527 0.000 0.000 0.314 59 F C 0.083 175.788 175.800 -0.158 0.000 1.106 59 F CA -1.740 56.134 58.000 -0.209 0.000 0.911 59 F CB 1.246 40.002 39.000 -0.406 0.000 1.190 59 F HN -0.292 nan 8.300 nan 0.000 0.448 60 D N 1.052 121.472 120.400 0.034 0.000 2.398 60 D HA 0.662 5.302 4.640 0.000 0.000 0.264 60 D C -0.541 175.780 176.300 0.034 0.000 1.263 60 D CA -0.124 53.895 54.000 0.031 0.000 1.037 60 D CB 0.925 41.750 40.800 0.042 0.000 1.101 60 D HN 0.639 nan 8.370 nan 0.000 0.551 61 A N 0.625 123.480 122.820 0.058 0.000 2.741 61 A HA 0.216 4.536 4.320 0.000 0.000 0.298 61 A C -1.607 176.062 177.584 0.142 0.000 1.153 61 A CA -0.667 51.410 52.037 0.065 0.000 0.816 61 A CB -0.182 18.792 19.000 -0.042 0.000 1.396 61 A HN 0.416 nan 8.150 nan 0.000 0.407 62 Y N 3.872 124.240 120.300 0.114 0.000 2.480 62 Y HA 0.654 5.204 4.550 0.000 0.000 0.341 62 Y C -0.490 175.491 175.900 0.135 0.000 1.031 62 Y CA -0.504 57.684 58.100 0.147 0.000 1.295 62 Y CB 0.166 38.757 38.460 0.218 0.000 1.162 62 Y HN 0.510 nan 8.280 nan 0.000 0.523 63 I N 5.168 125.522 120.570 -0.361 0.000 2.689 63 I HA 0.364 4.534 4.170 0.000 0.000 0.299 63 I C -0.528 175.312 176.117 -0.461 0.000 1.059 63 I CA -0.946 60.126 61.300 -0.380 0.000 1.055 63 I CB 2.460 40.373 38.000 -0.145 0.000 1.243 63 I HN 0.422 nan 8.210 nan 0.000 0.425 64 T N 4.095 118.416 114.554 -0.388 0.000 3.141 64 T HA 0.259 4.609 4.350 0.000 0.000 0.377 64 T C -0.722 173.889 174.700 -0.149 0.000 1.258 64 T CA -0.242 61.695 62.100 -0.272 0.000 1.263 64 T CB 0.992 69.710 68.868 -0.249 0.000 1.066 64 T HN 0.317 nan 8.240 nan 0.000 0.546 65 V N 4.236 124.104 119.914 -0.076 0.000 2.465 65 V HA 0.766 4.886 4.120 0.000 0.000 0.279 65 V C -0.236 175.866 176.094 0.013 0.000 1.045 65 V CA -0.492 61.816 62.300 0.013 0.000 0.938 65 V CB 1.248 33.164 31.823 0.156 0.000 0.986 65 V HN 0.770 nan 8.190 nan 0.000 0.467 66 R N 4.404 124.918 120.500 0.024 0.000 2.508 66 R HA 0.616 4.956 4.340 0.000 0.000 0.283 66 R C -0.441 175.881 176.300 0.037 0.000 1.120 66 R CA 0.404 56.519 56.100 0.025 0.000 0.958 66 R CB 1.550 31.849 30.300 -0.002 0.000 1.215 66 R HN 1.477 nan 8.270 nan 0.000 0.427 67 G N 1.454 110.285 108.800 0.051 0.000 2.619 67 G HA2 0.337 4.297 3.960 0.000 0.000 0.686 67 G HA3 0.337 4.297 3.960 0.000 0.000 0.686 67 G C 0.260 175.192 174.900 0.053 0.000 1.256 67 G CA -0.399 44.727 45.100 0.044 0.000 0.826 67 G HN 1.511 nan 8.290 nan 0.000 0.619 68 G N -0.701 108.124 108.800 0.041 0.000 2.509 68 G HA2 0.512 4.472 3.960 0.000 0.000 0.256 68 G HA3 0.512 4.472 3.960 0.000 0.000 0.256 68 G C 1.132 176.058 174.900 0.044 0.000 1.152 68 G CA 1.211 46.335 45.100 0.040 0.000 0.951 68 G HN 2.806 nan 8.290 nan 0.000 0.559 69 G N -1.307 107.523 108.800 0.050 0.000 2.574 69 G HA2 0.670 4.630 3.960 0.000 0.000 0.299 69 G HA3 0.670 4.630 3.960 0.000 0.000 0.299 69 G C 0.409 175.351 174.900 0.069 0.000 1.298 69 G CA 0.662 45.790 45.100 0.046 0.000 0.952 69 G HN 1.051 nan 8.290 nan 0.000 0.477 70 K N 0.197 120.627 120.400 0.048 0.000 2.242 70 K HA -0.173 4.147 4.320 0.000 0.000 0.206 70 K C 2.111 178.791 176.600 0.133 0.000 1.045 70 K CA 2.614 58.935 56.287 0.056 0.000 0.930 70 K CB -0.082 32.404 32.500 -0.023 0.000 0.726 70 K HN 0.371 nan 8.250 nan 0.000 0.462 71 S N -2.115 113.628 115.700 0.071 0.000 2.506 71 S HA 0.173 4.643 4.470 0.000 0.000 0.219 71 S C 1.772 176.388 174.600 0.026 0.000 1.031 71 S CA 0.316 58.539 58.200 0.038 0.000 0.911 71 S CB -0.031 63.174 63.200 0.007 0.000 0.812 71 S HN 0.477 nan 8.310 nan 0.000 0.497 72 G N 1.006 109.829 108.800 0.039 0.000 2.471 72 G HA2 -0.124 3.837 3.960 0.000 0.000 0.219 72 G HA3 -0.124 3.837 3.960 0.000 0.000 0.219 72 G C 1.373 176.298 174.900 0.042 0.000 1.125 72 G CA 0.515 45.632 45.100 0.029 0.000 0.775 72 G HN 0.561 nan 8.290 nan 0.000 0.548 73 Q N -0.170 119.683 119.800 0.088 0.000 2.020 73 Q HA 0.083 4.423 4.340 0.000 0.000 0.198 73 Q C 2.540 178.578 176.000 0.063 0.000 0.974 73 Q CA 0.795 56.678 55.803 0.133 0.000 0.829 73 Q CB -0.208 28.706 28.738 0.293 0.000 0.894 73 Q HN 0.492 nan 8.270 nan 0.000 0.433 74 I N 1.681 122.242 120.570 -0.015 0.000 2.479 74 I HA -0.314 3.856 4.170 0.000 0.000 0.258 74 I C 1.139 177.185 176.117 -0.118 0.000 1.165 74 I CA 0.952 62.115 61.300 -0.228 0.000 1.422 74 I CB -0.383 37.446 38.000 -0.285 0.000 1.087 74 I HN 0.191 nan 8.210 nan 0.000 0.441 75 D N 1.030 121.398 120.400 -0.053 0.000 2.144 75 D HA -0.001 4.639 4.640 0.000 0.000 0.207 75 D C 2.361 178.643 176.300 -0.030 0.000 0.970 75 D CA 1.340 55.317 54.000 -0.039 0.000 0.853 75 D CB -0.383 40.401 40.800 -0.026 0.000 1.007 75 D HN 0.260 nan 8.370 nan 0.000 0.469 76 A N 1.145 123.955 122.820 -0.017 0.000 1.948 76 A HA -0.157 4.163 4.320 0.000 0.000 0.220 76 A C 1.964 179.523 177.584 -0.042 0.000 1.177 76 A CA 0.963 52.987 52.037 -0.021 0.000 0.636 76 A CB -0.938 18.059 19.000 -0.006 0.000 0.815 76 A HN 0.285 nan 8.150 nan 0.000 0.449 77 I N -1.139 119.406 120.570 -0.041 0.000 3.609 77 I HA 0.004 4.174 4.170 0.000 0.000 0.305 77 I C 1.684 177.757 176.117 -0.073 0.000 1.239 77 I CA 0.704 61.966 61.300 -0.063 0.000 1.191 77 I CB -0.193 37.783 38.000 -0.041 0.000 1.020 77 I HN 0.350 nan 8.210 nan 0.000 0.471 78 K N 0.244 120.615 120.400 -0.049 0.000 2.538 78 K HA 0.109 4.429 4.320 0.000 0.000 0.215 78 K C 1.611 178.215 176.600 0.006 0.000 1.345 78 K CA -0.078 56.199 56.287 -0.017 0.000 0.985 78 K CB 0.879 33.383 32.500 0.008 0.000 1.116 78 K HN 0.213 nan 8.250 nan 0.000 0.582 79 L N 0.553 121.765 121.223 -0.017 0.000 2.221 79 L HA 0.196 4.536 4.340 0.000 0.000 0.202 79 L C 1.892 178.737 176.870 -0.041 0.000 1.074 79 L CA 1.890 56.724 54.840 -0.009 0.000 0.795 79 L CB -0.732 41.318 42.059 -0.015 0.000 0.960 79 L HN 0.267 nan 8.230 nan 0.000 0.458 80 G N 0.386 109.133 108.800 -0.089 0.000 2.394 80 G HA2 -0.171 3.789 3.960 0.000 0.000 0.215 80 G HA3 -0.171 3.789 3.960 0.000 0.000 0.215 80 G C 1.416 176.232 174.900 -0.139 0.000 1.165 80 G CA 0.300 45.308 45.100 -0.154 0.000 0.784 80 G HN 0.289 nan 8.290 nan 0.000 0.535 81 I N 1.611 122.108 120.570 -0.123 0.000 3.010 81 I HA -0.010 4.160 4.170 0.000 0.000 0.271 81 I C 2.491 178.544 176.117 -0.107 0.000 1.293 81 I CA 0.982 62.205 61.300 -0.127 0.000 1.452 81 I CB -0.744 37.177 38.000 -0.131 0.000 1.082 81 I HN 0.268 nan 8.210 nan 0.000 0.484 82 A N -0.034 122.748 122.820 -0.063 0.000 2.382 82 A HA 0.106 4.426 4.320 0.000 0.000 0.228 82 A C 2.305 179.890 177.584 0.003 0.000 1.217 82 A CA -0.181 51.837 52.037 -0.032 0.000 0.923 82 A CB -0.033 18.978 19.000 0.018 0.000 0.979 82 A HN 0.261 nan 8.150 nan 0.000 0.515 83 R N -0.550 119.945 120.500 -0.008 0.000 2.206 83 R HA 0.224 4.564 4.340 0.000 0.000 0.198 83 R C 1.947 178.288 176.300 0.068 0.000 0.986 83 R CA 1.098 57.213 56.100 0.024 0.000 1.029 83 R CB -0.086 30.211 30.300 -0.005 0.000 0.966 83 R HN 0.339 nan 8.270 nan 0.000 0.487 84 A N 1.337 124.184 122.820 0.045 0.000 1.930 84 A HA -0.103 4.217 4.320 0.000 0.000 0.217 84 A C 1.953 179.658 177.584 0.201 0.000 1.175 84 A CA 1.169 53.297 52.037 0.151 0.000 0.627 84 A CB -0.301 18.726 19.000 0.046 0.000 0.815 84 A HN 0.375 nan 8.150 nan 0.000 0.443 85 L N -2.288 118.964 121.223 0.049 0.000 2.395 85 L HA 0.162 4.502 4.340 0.000 0.000 0.218 85 L C 1.914 178.844 176.870 0.099 0.000 1.130 85 L CA 1.219 56.063 54.840 0.007 0.000 0.826 85 L CB -0.991 41.039 42.059 -0.047 0.000 0.941 85 L HN 0.048 nan 8.230 nan 0.000 0.451 86 V N -0.637 119.355 119.914 0.131 0.000 3.052 86 V HA -0.098 4.022 4.120 0.000 0.000 0.254 86 V C 2.453 178.614 176.094 0.113 0.000 1.100 86 V CA 1.528 63.912 62.300 0.139 0.000 1.112 86 V CB 0.268 32.155 31.823 0.106 0.000 0.738 86 V HN 0.764 nan 8.190 nan 0.000 0.469 87 Q N -0.602 119.278 119.800 0.133 0.000 2.061 87 Q HA -0.109 4.231 4.340 0.000 0.000 0.195 87 Q C 0.942 176.937 176.000 -0.007 0.000 0.967 87 Q CA 1.312 57.158 55.803 0.071 0.000 0.829 87 Q CB -0.150 28.657 28.738 0.115 0.000 0.900 87 Q HN 0.709 nan 8.270 nan 0.000 0.450 88 Y N 1.753 122.045 120.300 -0.014 0.000 2.922 88 Y HA 0.175 4.725 4.550 0.000 0.000 0.379 88 Y C -0.372 175.461 175.900 -0.111 0.000 1.057 88 Y CA 0.242 58.310 58.100 -0.053 0.000 1.687 88 Y CB -0.234 38.226 38.460 0.000 0.000 1.707 88 Y HN 0.135 nan 8.280 nan 0.000 0.462 89 N N -0.082 118.617 118.700 -0.001 0.000 6.334 89 N HA -0.068 4.672 4.740 0.000 0.000 0.126 89 N C -2.684 172.873 175.510 0.078 0.000 1.087 89 N CA -0.262 52.782 53.050 -0.011 0.000 1.116 89 N CB 0.702 39.063 38.487 -0.209 0.000 1.481 89 N HN -0.040 nan 8.380 nan 0.000 1.167 90 P HA -0.048 nan 4.420 nan 0.000 0.220 90 P C 0.514 177.875 177.300 0.103 0.000 1.148 90 P CA 0.975 64.116 63.100 0.069 0.000 0.803 90 P CB 0.419 32.140 31.700 0.035 0.000 0.782 91 D N -1.533 118.945 120.400 0.130 0.000 2.324 91 D HA -0.039 4.601 4.640 0.000 0.000 0.235 91 D C 0.244 176.663 176.300 0.197 0.000 1.095 91 D CA 0.135 54.216 54.000 0.134 0.000 0.871 91 D CB -0.254 40.617 40.800 0.119 0.000 0.906 91 D HN 0.156 nan 8.370 nan 0.000 0.522 92 Y N -0.110 120.198 120.300 0.012 0.000 2.625 92 Y HA 0.129 4.679 4.550 0.000 0.000 0.285 92 Y C 1.802 177.701 175.900 -0.001 0.000 1.168 92 Y CA -0.126 57.974 58.100 0.001 0.000 1.250 92 Y CB 0.274 38.734 38.460 0.001 0.000 1.130 92 Y HN -0.180 nan 8.280 nan 0.000 0.526 93 R N 0.620 121.168 120.500 0.081 0.000 2.210 93 R HA 0.262 4.602 4.340 0.000 0.000 0.203 93 R C 1.041 177.343 176.300 0.003 0.000 1.010 93 R CA 0.774 56.902 56.100 0.046 0.000 1.008 93 R CB -0.103 30.226 30.300 0.049 0.000 0.923 93 R HN 0.072 nan 8.270 nan 0.000 0.469 94 A N 1.235 124.037 122.820 -0.029 0.000 3.074 94 A HA 0.281 4.601 4.320 0.000 0.000 0.251 94 A C 0.108 177.633 177.584 -0.098 0.000 1.695 94 A CA 0.217 52.225 52.037 -0.048 0.000 1.343 94 A CB -0.497 18.477 19.000 -0.044 0.000 1.078 94 A HN 0.466 nan 8.150 nan 0.000 0.644 95 K N -2.262 118.089 120.400 -0.081 0.000 2.026 95 K HA 0.069 4.389 4.320 0.000 0.000 0.125 95 K C 0.450 177.036 176.600 -0.025 0.000 2.119 95 K CA 0.201 56.424 56.287 -0.106 0.000 1.133 95 K CB -0.630 31.715 32.500 -0.258 0.000 2.262 95 K HN 0.104 nan 8.250 nan 0.000 0.449 96 L N 1.602 122.828 121.223 0.005 0.000 2.145 96 L HA 0.322 4.662 4.340 0.000 0.000 0.201 96 L C 2.299 179.249 176.870 0.132 0.000 1.075 96 L CA 1.722 56.623 54.840 0.103 0.000 0.773 96 L CB -0.406 41.697 42.059 0.074 0.000 0.936 96 L HN 0.257 nan 8.230 nan 0.000 0.451 97 K N 0.019 120.461 120.400 0.070 0.000 1.991 97 K HA -0.116 4.204 4.320 0.000 0.000 0.212 97 K C -0.594 176.037 176.600 0.051 0.000 1.049 97 K CA 1.679 57.996 56.287 0.051 0.000 0.932 97 K CB -1.478 31.041 32.500 0.031 0.000 0.717 97 K HN 0.129 nan 8.250 nan 0.000 0.441 98 P HA -0.179 nan 4.420 nan 0.000 0.201 98 P C 0.330 177.664 177.300 0.057 0.000 1.046 98 P CA 0.829 63.954 63.100 0.042 0.000 0.942 98 P CB -0.013 31.708 31.700 0.035 0.000 0.733 99 L N -1.364 119.930 121.223 0.118 0.000 2.435 99 L HA 0.083 4.423 4.340 0.000 0.000 0.258 99 L C 1.370 178.240 176.870 -0.000 0.000 1.257 99 L CA 0.888 55.798 54.840 0.116 0.000 0.823 99 L CB -1.382 40.907 42.059 0.385 0.000 1.111 99 L HN 0.160 nan 8.230 nan 0.000 0.543 100 G N -0.186 108.408 108.800 -0.343 0.000 2.663 100 G HA2 0.413 4.373 3.960 0.000 0.000 0.320 100 G HA3 0.413 4.373 3.960 0.000 0.000 0.320 100 G C -0.073 174.325 174.900 -0.837 0.000 0.937 100 G CA -0.102 44.728 45.100 -0.449 0.000 1.332 100 G HN 0.541 nan 8.290 nan 0.000 0.461 101 F N 0.936 120.872 119.950 -0.023 0.000 2.743 101 F HA 0.208 4.735 4.527 0.000 0.000 0.356 101 F C 1.835 177.623 175.800 -0.020 0.000 0.845 101 F CA -0.389 57.596 58.000 -0.025 0.000 1.058 101 F CB -0.038 38.945 39.000 -0.028 0.000 0.952 101 F HN 0.412 nan 8.300 nan 0.000 0.620 102 L N 0.571 121.889 121.223 0.159 0.000 1.909 102 L HA 0.084 4.424 4.340 0.000 0.000 0.216 102 L C 0.758 177.656 176.870 0.045 0.000 1.097 102 L CA 1.311 56.205 54.840 0.090 0.000 0.777 102 L CB -0.584 41.519 42.059 0.072 0.000 0.887 102 L HN -0.022 nan 8.230 nan 0.000 0.432 103 T N 1.667 116.234 114.554 0.022 0.000 2.860 103 T HA -0.159 4.191 4.350 0.000 0.000 0.295 103 T C 0.291 174.990 174.700 -0.002 0.000 1.041 103 T CA 0.218 62.321 62.100 0.005 0.000 1.132 103 T CB -0.174 68.689 68.868 -0.009 0.000 1.072 103 T HN 0.295 nan 8.240 nan 0.000 0.504 104 R N 2.431 122.930 120.500 -0.001 0.000 2.679 104 R HA 0.019 4.359 4.340 0.000 0.000 0.268 104 R C 0.362 176.653 176.300 -0.014 0.000 1.044 104 R CA -0.262 55.836 56.100 -0.004 0.000 1.105 104 R CB 0.362 30.661 30.300 -0.001 0.000 0.989 104 R HN 0.654 nan 8.270 nan 0.000 0.447 105 D N 2.032 122.414 120.400 -0.029 0.000 2.252 105 D HA 0.051 4.691 4.640 0.000 0.000 0.289 105 D C 0.281 176.569 176.300 -0.019 0.000 1.161 105 D CA 0.123 54.106 54.000 -0.029 0.000 1.060 105 D CB 0.100 40.881 40.800 -0.032 0.000 1.143 105 D HN 0.661 nan 8.370 nan 0.000 0.519 106 A N -0.225 122.585 122.820 -0.017 0.000 2.507 106 A HA 0.144 4.464 4.320 0.000 0.000 0.270 106 A C 0.167 177.745 177.584 -0.010 0.000 1.318 106 A CA -0.120 51.910 52.037 -0.011 0.000 0.924 106 A CB -0.268 18.726 19.000 -0.010 0.000 1.061 106 A HN 0.190 nan 8.150 nan 0.000 0.516 107 R N 0.257 120.750 120.500 -0.012 0.000 2.234 107 R HA 0.439 4.779 4.340 0.000 0.000 0.324 107 R C -0.596 175.699 176.300 -0.007 0.000 1.054 107 R CA -0.150 55.944 56.100 -0.010 0.000 0.912 107 R CB 1.267 31.560 30.300 -0.013 0.000 1.030 107 R HN 0.229 nan 8.270 nan 0.000 0.455 108 V N -0.169 119.742 119.914 -0.005 0.000 2.656 108 V HA 0.349 4.470 4.120 0.000 0.000 0.307 108 V C 0.302 176.395 176.094 -0.003 0.000 1.051 108 V CA -1.289 61.009 62.300 -0.003 0.000 0.893 108 V CB 1.910 33.731 31.823 -0.003 0.000 0.999 108 V HN 0.441 nan 8.190 nan 0.000 0.426 109 V N 5.022 124.936 119.914 -0.001 0.000 2.596 109 V HA -0.031 4.089 4.120 0.000 0.000 0.260 109 V C 1.210 177.304 176.094 -0.001 0.000 0.968 109 V CA 0.672 62.972 62.300 0.000 0.000 1.172 109 V CB -1.468 30.357 31.823 0.003 0.000 1.014 109 V HN 1.169 nan 8.190 nan 0.000 0.468 110 E N 5.576 125.775 120.200 -0.002 0.000 2.425 110 E HA 0.112 4.462 4.350 0.000 0.000 0.258 110 E C 0.571 177.168 176.600 -0.005 0.000 1.151 110 E CA -0.797 55.600 56.400 -0.004 0.000 0.958 110 E CB 0.854 30.552 29.700 -0.004 0.000 0.968 110 E HN 0.598 nan 8.360 nan 0.000 0.451 111 R N 0.897 121.390 120.500 -0.011 0.000 2.734 111 R HA -0.025 4.315 4.340 0.000 0.000 0.266 111 R C -0.138 176.155 176.300 -0.011 0.000 1.044 111 R CA -0.247 55.843 56.100 -0.017 0.000 1.128 111 R CB 0.632 30.913 30.300 -0.032 0.000 1.010 111 R HN 0.514 nan 8.270 nan 0.000 0.461 112 K N 3.837 124.231 120.400 -0.009 0.000 2.264 112 K HA 0.130 4.450 4.320 0.000 0.000 0.277 112 K C -1.225 175.371 176.600 -0.006 0.000 1.067 112 K CA -0.438 55.852 56.287 0.005 0.000 0.900 112 K CB 0.810 33.320 32.500 0.016 0.000 1.124 112 K HN 0.343 nan 8.250 nan 0.000 0.469 113 K N 4.454 124.859 120.400 0.009 0.000 2.249 113 K HA 0.135 4.455 4.320 0.000 0.000 0.280 113 K C -0.036 176.658 176.600 0.158 0.000 1.033 113 K CA -0.397 55.900 56.287 0.017 0.000 0.946 113 K CB 0.177 32.709 32.500 0.053 0.000 1.005 113 K HN 0.454 nan 8.250 nan 0.000 0.469 114 Y N -0.790 119.492 120.300 -0.031 0.000 2.641 114 Y HA 0.116 4.666 4.550 0.000 0.000 0.351 114 Y C 1.360 177.222 175.900 -0.063 0.000 1.269 114 Y CA -0.376 57.699 58.100 -0.042 0.000 1.485 114 Y CB 0.077 38.517 38.460 -0.033 0.000 1.364 114 Y HN 0.768 nan 8.280 nan 0.000 0.651 115 G N 1.313 110.117 108.800 0.006 0.000 2.153 115 G HA2 -0.310 3.650 3.960 0.000 0.000 0.252 115 G HA3 -0.310 3.650 3.960 0.000 0.000 0.252 115 G C -0.360 174.458 174.900 -0.137 0.000 0.994 115 G CA 0.444 45.458 45.100 -0.143 0.000 0.698 115 G HN 0.705 nan 8.290 nan 0.000 0.521 116 K N -0.867 119.464 120.400 -0.115 0.000 2.690 116 K HA 0.268 4.588 4.320 0.000 0.000 0.264 116 K C 0.912 177.457 176.600 -0.091 0.000 1.040 116 K CA -0.914 55.292 56.287 -0.136 0.000 0.946 116 K CB 0.667 33.151 32.500 -0.027 0.000 1.268 116 K HN 0.151 nan 8.250 nan 0.000 0.473 117 H N 1.721 120.806 119.070 0.026 0.000 2.450 117 H HA -0.189 4.367 4.556 0.000 0.000 0.291 117 H C 0.001 175.342 175.328 0.022 0.000 1.128 117 H CA 1.452 57.513 56.048 0.023 0.000 1.203 117 H CB 0.289 30.062 29.762 0.017 0.000 1.356 117 H HN 0.365 nan 8.280 nan 0.000 0.503 118 K N -1.409 119.067 120.400 0.127 0.000 3.320 118 K HA 0.436 4.756 4.320 0.000 0.000 0.194 118 K C 0.414 177.043 176.600 0.049 0.000 1.085 118 K CA 0.447 56.781 56.287 0.079 0.000 0.901 118 K CB 1.499 34.044 32.500 0.075 0.000 0.765 118 K HN 0.196 nan 8.250 nan 0.000 0.480 119 A N 0.640 123.484 122.820 0.040 0.000 3.746 119 A HA -0.317 4.003 4.320 0.000 0.000 0.242 119 A C 1.446 179.046 177.584 0.027 0.000 0.736 119 A CA 1.958 54.012 52.037 0.028 0.000 1.370 119 A CB -0.895 18.116 19.000 0.019 0.000 1.130 119 A HN 0.488 nan 8.150 nan 0.000 0.696 120 R N -2.759 117.759 120.500 0.030 0.000 2.871 120 R HA 0.175 4.515 4.340 0.000 0.000 0.176 120 R C 0.853 177.173 176.300 0.032 0.000 0.830 120 R CA -0.112 56.003 56.100 0.026 0.000 1.160 120 R CB 0.111 30.424 30.300 0.022 0.000 1.614 120 R HN 0.283 nan 8.270 nan 0.000 0.596 121 R N 3.221 123.752 120.500 0.050 0.000 2.540 121 R HA 0.170 4.510 4.340 0.000 0.000 0.317 121 R C -0.688 175.669 176.300 0.094 0.000 1.233 121 R CA 0.215 56.360 56.100 0.075 0.000 1.003 121 R CB -0.409 29.946 30.300 0.092 0.000 1.034 121 R HN 0.177 nan 8.270 nan 0.000 0.483 122 A N 6.889 129.741 122.820 0.055 0.000 2.406 122 A HA 0.369 4.689 4.320 0.000 0.000 0.243 122 A C -1.814 175.817 177.584 0.078 0.000 1.082 122 A CA -1.038 51.006 52.037 0.011 0.000 0.786 122 A CB -0.115 18.878 19.000 -0.012 0.000 1.029 122 A HN 0.608 nan 8.150 nan 0.000 0.495 123 P HA 0.041 nan 4.420 nan 0.000 0.271 123 P C -0.705 176.676 177.300 0.135 0.000 1.233 123 P CA -0.239 62.947 63.100 0.143 0.000 0.789 123 P CB 0.378 32.082 31.700 0.006 0.000 0.951 124 Q N 0.830 120.724 119.800 0.158 0.000 2.293 124 Q HA 0.089 4.429 4.340 0.000 0.000 0.263 124 Q C -0.653 175.452 176.000 0.176 0.000 1.002 124 Q CA -0.360 55.525 55.803 0.137 0.000 0.910 124 Q CB -0.037 28.761 28.738 0.100 0.000 1.185 124 Q HN 0.459 nan 8.270 nan 0.000 0.401 125 Y N 3.383 123.695 120.300 0.021 0.000 2.511 125 Y HA -0.041 4.509 4.550 0.000 0.000 0.332 125 Y C 0.200 176.106 175.900 0.009 0.000 1.177 125 Y CA 0.065 58.171 58.100 0.010 0.000 1.422 125 Y CB 0.901 39.365 38.460 0.006 0.000 1.271 125 Y HN 0.793 nan 8.280 nan 0.000 0.550 126 S N 3.736 119.615 115.700 0.299 0.000 2.811 126 S HA 0.027 4.497 4.470 0.000 0.000 0.237 126 S C 1.066 175.585 174.600 -0.136 0.000 1.038 126 S CA 0.226 58.443 58.200 0.028 0.000 0.881 126 S CB 0.202 63.446 63.200 0.073 0.000 0.815 126 S HN 0.846 nan 8.310 nan 0.000 0.582 127 K N 0.389 120.783 120.400 -0.010 0.000 3.376 127 K HA -0.243 4.077 4.320 0.000 0.000 0.326 127 K C 0.309 176.897 176.600 -0.021 0.000 0.744 127 K CA 1.592 57.852 56.287 -0.045 0.000 1.436 127 K CB -0.788 31.521 32.500 -0.317 0.000 1.298 127 K HN 0.426 nan 8.250 nan 0.000 0.463 128 R N 0.000 120.478 120.500 -0.037 0.000 2.786 128 R HA 0.000 4.340 4.340 0.000 0.000 0.208 128 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 128 R CB 0.000 30.279 30.300 -0.036 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535