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 1xmo_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 0.000 176.416 176.600 -0.307 0.000 1.382 2 E CA 0.000 56.289 56.400 -0.186 0.000 0.976 2 E CB 0.000 29.613 29.700 -0.145 0.000 0.812 3 Q N -0.643 118.927 119.800 -0.384 0.000 2.934 3 Q HA 0.580 4.920 4.340 -0.000 0.000 0.219 3 Q C -0.937 174.619 176.000 -0.741 0.000 1.024 3 Q CA -0.748 54.833 55.803 -0.369 0.000 0.928 3 Q CB 1.553 30.252 28.738 -0.064 0.000 1.594 3 Q HN 0.198 nan 8.270 nan 0.000 0.485 4 Y N -2.044 118.422 120.300 0.276 0.000 2.705 4 Y HA 0.638 5.188 4.550 -0.000 0.000 0.332 4 Y C -1.523 174.638 175.900 0.434 0.000 1.221 4 Y CA -1.002 57.292 58.100 0.323 0.000 1.059 4 Y CB 1.874 40.523 38.460 0.314 0.000 1.298 4 Y HN 0.710 nan 8.280 nan 0.000 0.459 5 Y N -0.319 120.164 120.300 0.305 0.000 2.521 5 Y HA 0.708 5.258 4.550 -0.000 0.000 0.326 5 Y C -1.294 174.603 175.900 -0.004 0.000 1.176 5 Y CA -1.108 57.009 58.100 0.029 0.000 1.079 5 Y CB 1.674 40.041 38.460 -0.154 0.000 1.341 5 Y HN 0.813 nan 8.280 nan 0.000 0.456 6 G N 2.254 110.694 108.800 -0.599 0.000 2.612 6 G HA2 0.521 4.481 3.960 -0.000 0.000 0.298 6 G HA3 0.521 4.481 3.960 -0.000 0.000 0.298 6 G C -0.675 173.675 174.900 -0.917 0.000 1.336 6 G CA -0.271 44.547 45.100 -0.470 0.000 0.953 6 G HN 0.714 nan 8.290 nan 0.000 0.482 7 T N -0.114 114.133 114.554 -0.512 0.000 3.311 7 T HA 0.521 4.871 4.350 -0.000 0.000 0.202 7 T C 1.028 175.593 174.700 -0.225 0.000 0.880 7 T CA 1.224 63.090 62.100 -0.390 0.000 2.029 7 T CB -0.462 68.341 68.868 -0.108 0.000 1.693 7 T HN 2.108 nan 8.240 nan 0.000 0.438 8 G N 1.563 110.298 108.800 -0.107 0.000 3.380 8 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.685 8 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.685 8 G C -0.802 174.080 174.900 -0.030 0.000 1.136 8 G CA -0.824 44.239 45.100 -0.061 0.000 1.011 8 G HN 0.467 nan 8.290 nan 0.000 0.471 9 R N 0.559 121.055 120.500 -0.007 0.000 2.494 9 R HA 0.765 5.105 4.340 -0.000 0.000 0.305 9 R C -0.098 176.209 176.300 0.012 0.000 0.959 9 R CA -1.103 55.001 56.100 0.006 0.000 0.864 9 R CB 1.709 32.016 30.300 0.011 0.000 1.159 9 R HN 0.519 nan 8.270 nan 0.000 0.446 10 R N 2.200 122.709 120.500 0.015 0.000 2.514 10 R HA 0.133 4.473 4.340 -0.000 0.000 0.296 10 R C -1.172 175.136 176.300 0.014 0.000 1.012 10 R CA -0.763 55.346 56.100 0.015 0.000 0.897 10 R CB 0.751 31.059 30.300 0.014 0.000 1.184 10 R HN 0.570 nan 8.270 nan 0.000 0.440 11 K N 3.956 124.363 120.400 0.011 0.000 3.834 11 K HA -0.309 4.011 4.320 -0.000 0.000 0.276 11 K C -0.525 176.083 176.600 0.012 0.000 0.850 11 K CA 1.653 57.946 56.287 0.010 0.000 0.704 11 K CB -0.570 31.933 32.500 0.005 0.000 1.644 11 K HN 0.907 nan 8.250 nan 0.000 0.440 12 E N -2.663 117.546 120.200 0.015 0.000 3.547 12 E HA -0.205 4.145 4.350 -0.000 0.000 0.309 12 E C -1.039 175.576 176.600 0.024 0.000 0.855 12 E CA 1.509 57.920 56.400 0.018 0.000 1.122 12 E CB -1.441 28.268 29.700 0.016 0.000 1.569 12 E HN 0.777 nan 8.360 nan 0.000 0.429 13 A N -0.514 122.320 122.820 0.025 0.000 2.380 13 A HA 0.831 5.151 4.320 -0.000 0.000 0.315 13 A C -0.627 176.974 177.584 0.029 0.000 1.101 13 A CA -0.023 52.034 52.037 0.033 0.000 0.771 13 A CB 2.101 21.124 19.000 0.037 0.000 1.287 13 A HN 0.587 nan 8.150 nan 0.000 0.436 14 V N -0.023 119.911 119.914 0.034 0.000 2.733 14 V HA 0.763 4.883 4.120 -0.000 0.000 0.306 14 V C -0.224 175.880 176.094 0.017 0.000 1.084 14 V CA -0.180 62.133 62.300 0.021 0.000 0.905 14 V CB 1.557 33.395 31.823 0.025 0.000 1.010 14 V HN 1.591 nan 8.190 nan 0.000 0.424 15 A N 4.031 126.841 122.820 -0.017 0.000 2.411 15 A HA 0.805 5.125 4.320 -0.000 0.000 0.285 15 A C -0.417 177.087 177.584 -0.134 0.000 1.129 15 A CA -0.822 51.193 52.037 -0.037 0.000 0.736 15 A CB 0.917 19.918 19.000 0.001 0.000 1.186 15 A HN 0.849 nan 8.150 nan 0.000 0.445 16 R N 0.755 121.178 120.500 -0.129 0.000 2.449 16 R HA 0.410 4.750 4.340 -0.000 0.000 0.296 16 R C -0.359 175.701 176.300 -0.401 0.000 1.047 16 R CA 0.141 56.068 56.100 -0.289 0.000 1.018 16 R CB 0.510 30.803 30.300 -0.012 0.000 0.962 16 R HN 0.362 nan 8.270 nan 0.000 0.428 17 V N 4.349 123.841 119.914 -0.704 0.000 2.513 17 V HA 0.485 4.605 4.120 -0.000 0.000 0.299 17 V C -0.628 175.168 176.094 -0.497 0.000 1.035 17 V CA -0.657 61.386 62.300 -0.429 0.000 0.889 17 V CB 1.291 32.934 31.823 -0.301 0.000 0.988 17 V HN 0.573 nan 8.190 nan 0.000 0.440 18 F N 4.214 124.249 119.950 0.142 0.000 2.577 18 F HA 0.514 5.041 4.527 -0.000 0.000 0.344 18 F C -0.188 175.743 175.800 0.219 0.000 1.145 18 F CA -0.498 57.654 58.000 0.252 0.000 0.996 18 F CB 1.510 40.697 39.000 0.312 0.000 1.248 18 F HN 0.192 nan 8.300 nan 0.000 0.447 19 L N 5.433 126.916 121.223 0.434 0.000 2.282 19 L HA 0.509 4.849 4.340 -0.000 0.000 0.287 19 L C 0.018 177.114 176.870 0.377 0.000 1.075 19 L CA -0.310 54.766 54.840 0.395 0.000 0.839 19 L CB 0.437 42.755 42.059 0.431 0.000 1.219 19 L HN 0.600 nan 8.230 nan 0.000 0.434 20 R N 3.410 124.010 120.500 0.166 0.000 2.720 20 R HA 0.529 4.869 4.340 -0.000 0.000 0.272 20 R C -2.545 173.604 176.300 -0.253 0.000 0.991 20 R CA -2.012 54.087 56.100 -0.001 0.000 1.010 20 R CB 0.967 31.265 30.300 -0.004 0.000 1.141 20 R HN 0.225 nan 8.270 nan 0.000 0.494 21 P HA 0.227 nan 4.420 nan 0.000 0.282 21 P C -0.671 176.489 177.300 -0.232 0.000 1.262 21 P CA -0.061 62.764 63.100 -0.458 0.000 0.773 21 P CB 1.322 32.827 31.700 -0.324 0.000 0.879 22 G N 1.899 110.584 108.800 -0.190 0.000 2.554 22 G HA2 0.073 4.033 3.960 -0.000 0.000 0.306 22 G HA3 0.073 4.033 3.960 -0.000 0.000 0.306 22 G C 0.178 175.054 174.900 -0.040 0.000 1.320 22 G CA -0.554 44.495 45.100 -0.085 0.000 0.800 22 G HN 0.416 nan 8.290 nan 0.000 0.481 23 N N -0.823 117.866 118.700 -0.018 0.000 2.381 23 N HA 0.133 4.873 4.740 -0.000 0.000 0.182 23 N C 1.344 176.861 175.510 0.012 0.000 1.025 23 N CA 1.417 54.467 53.050 0.000 0.000 0.888 23 N CB -0.023 38.465 38.487 0.002 0.000 0.965 23 N HN 1.473 nan 8.380 nan 0.000 0.438 24 G N 0.760 109.568 108.800 0.013 0.000 2.157 24 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.118 24 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.118 24 G C -0.730 174.174 174.900 0.006 0.000 1.032 24 G CA -0.602 44.509 45.100 0.019 0.000 0.697 24 G HN 0.201 nan 8.290 nan 0.000 0.495 25 K N 0.206 120.612 120.400 0.011 0.000 2.205 25 K HA 0.629 4.949 4.320 -0.000 0.000 0.279 25 K C -0.262 176.346 176.600 0.013 0.000 1.027 25 K CA -0.548 55.749 56.287 0.016 0.000 0.932 25 K CB 2.399 34.914 32.500 0.024 0.000 1.032 25 K HN 0.056 nan 8.250 nan 0.000 0.466 26 V N 2.763 122.678 119.914 0.003 0.000 2.447 26 V HA 0.188 4.308 4.120 -0.000 0.000 0.292 26 V C -0.401 175.710 176.094 0.029 0.000 1.021 26 V CA -0.836 61.453 62.300 -0.019 0.000 0.850 26 V CB 1.650 33.370 31.823 -0.173 0.000 1.005 26 V HN 0.802 nan 8.190 nan 0.000 0.426 27 T N 3.765 118.338 114.554 0.032 0.000 2.943 27 T HA 0.724 5.074 4.350 -0.000 0.000 0.284 27 T C -0.415 174.217 174.700 -0.113 0.000 1.015 27 T CA -0.521 61.580 62.100 0.001 0.000 1.042 27 T CB 2.004 70.909 68.868 0.061 0.000 1.055 27 T HN 0.379 nan 8.240 nan 0.000 0.500 28 V N 3.074 122.871 119.914 -0.195 0.000 2.568 28 V HA 0.317 4.437 4.120 -0.000 0.000 0.276 28 V C -0.359 175.452 176.094 -0.472 0.000 1.002 28 V CA -1.084 61.004 62.300 -0.353 0.000 0.879 28 V CB 0.773 32.364 31.823 -0.386 0.000 1.040 28 V HN 0.976 nan 8.190 nan 0.000 0.457 29 N N 3.471 121.930 118.700 -0.401 0.000 2.741 29 N HA -0.209 4.531 4.740 -0.000 0.000 0.250 29 N C 1.200 176.597 175.510 -0.189 0.000 1.115 29 N CA 2.174 55.043 53.050 -0.302 0.000 0.724 29 N CB -1.151 37.084 38.487 -0.420 0.000 1.090 29 N HN 1.483 nan 8.380 nan 0.000 0.558 30 G N -1.312 107.413 108.800 -0.125 0.000 3.079 30 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.214 30 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.214 30 G C -0.044 174.820 174.900 -0.061 0.000 1.335 30 G CA 0.279 45.352 45.100 -0.044 0.000 0.822 30 G HN 0.514 nan 8.290 nan 0.000 0.545 31 Q N 1.745 121.480 119.800 -0.108 0.000 2.349 31 Q HA 0.288 4.628 4.340 -0.000 0.000 0.287 31 Q C -0.081 175.880 176.000 -0.064 0.000 1.044 31 Q CA 0.147 55.909 55.803 -0.068 0.000 0.918 31 Q CB 0.597 29.305 28.738 -0.051 0.000 1.242 31 Q HN 0.511 nan 8.270 nan 0.000 0.405 32 D N 0.657 121.051 120.400 -0.009 0.000 2.362 32 D HA -0.063 4.577 4.640 -0.000 0.000 0.242 32 D C 0.604 176.929 176.300 0.041 0.000 1.132 32 D CA -0.032 53.986 54.000 0.030 0.000 0.907 32 D CB 0.621 41.451 40.800 0.050 0.000 1.195 32 D HN 0.423 nan 8.370 nan 0.000 0.429 33 F N 3.491 123.395 119.950 -0.077 0.000 2.032 33 F HA -0.320 4.207 4.527 -0.000 0.000 0.297 33 F C 1.869 177.641 175.800 -0.048 0.000 1.125 33 F CA 1.841 59.783 58.000 -0.098 0.000 1.202 33 F CB -0.388 38.605 39.000 -0.012 0.000 0.958 33 F HN 0.444 nan 8.300 nan 0.000 0.491 34 N N 0.114 118.815 118.700 0.002 0.000 2.520 34 N HA -0.139 4.601 4.740 -0.000 0.000 0.185 34 N C 1.545 177.022 175.510 -0.054 0.000 1.068 34 N CA 1.073 54.081 53.050 -0.069 0.000 0.911 34 N CB -0.271 38.251 38.487 0.059 0.000 0.961 34 N HN 0.413 nan 8.380 nan 0.000 0.446 35 E N -0.231 119.949 120.200 -0.033 0.000 2.190 35 E HA -0.011 4.339 4.350 -0.000 0.000 0.191 35 E C 1.290 177.891 176.600 0.002 0.000 0.978 35 E CA 0.268 56.664 56.400 -0.007 0.000 0.839 35 E CB -0.133 29.574 29.700 0.013 0.000 0.787 35 E HN 0.316 nan 8.360 nan 0.000 0.473 36 Y N -0.743 119.400 120.300 -0.262 0.000 2.490 36 Y HA 0.225 4.775 4.550 -0.000 0.000 0.285 36 Y C -0.095 175.679 175.900 -0.210 0.000 1.117 36 Y CA 0.414 58.309 58.100 -0.341 0.000 1.262 36 Y CB 0.342 38.429 38.460 -0.621 0.000 1.043 36 Y HN -0.129 nan 8.280 nan 0.000 0.553 37 F N 1.876 121.682 119.950 -0.240 0.000 2.366 37 F HA 0.264 4.791 4.527 -0.000 0.000 0.357 37 F C 0.090 175.742 175.800 -0.247 0.000 1.107 37 F CA -1.121 56.672 58.000 -0.345 0.000 1.208 37 F CB 0.443 39.138 39.000 -0.507 0.000 1.464 37 F HN -0.269 nan 8.300 nan 0.000 0.501 38 Q N 1.721 121.520 119.800 -0.001 0.000 2.324 38 Q HA 0.132 4.472 4.340 -0.000 0.000 0.257 38 Q C 1.123 177.102 176.000 -0.035 0.000 1.080 38 Q CA 0.360 56.149 55.803 -0.024 0.000 0.907 38 Q CB 1.134 29.857 28.738 -0.025 0.000 1.274 38 Q HN 0.954 nan 8.270 nan 0.000 0.434 39 G N 3.541 112.322 108.800 -0.031 0.000 2.225 39 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.272 39 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.272 39 G C 0.345 175.214 174.900 -0.052 0.000 0.996 39 G CA 0.240 45.321 45.100 -0.033 0.000 0.710 39 G HN 0.600 nan 8.290 nan 0.000 0.522 40 L N 1.219 122.395 121.223 -0.078 0.000 2.376 40 L HA 0.137 4.477 4.340 -0.000 0.000 0.250 40 L C 2.322 179.123 176.870 -0.116 0.000 1.335 40 L CA -0.524 54.244 54.840 -0.120 0.000 1.214 40 L CB -0.035 41.903 42.059 -0.202 0.000 1.395 40 L HN 0.052 nan 8.230 nan 0.000 0.424 41 V N 1.638 121.508 119.914 -0.072 0.000 2.314 41 V HA -0.491 3.629 4.120 -0.000 0.000 0.256 41 V C 2.638 178.699 176.094 -0.055 0.000 1.090 41 V CA 2.637 64.907 62.300 -0.050 0.000 1.105 41 V CB -0.692 31.108 31.823 -0.040 0.000 0.785 41 V HN 0.785 nan 8.190 nan 0.000 0.464 42 R N -0.661 119.789 120.500 -0.083 0.000 2.096 42 R HA -0.215 4.125 4.340 -0.000 0.000 0.240 42 R C 2.433 178.680 176.300 -0.087 0.000 1.139 42 R CA 1.700 57.750 56.100 -0.084 0.000 0.952 42 R CB -0.832 29.399 30.300 -0.115 0.000 0.854 42 R HN 0.639 nan 8.270 nan 0.000 0.436 43 A N 0.589 123.298 122.820 -0.185 0.000 1.942 43 A HA -0.324 3.996 4.320 -0.000 0.000 0.227 43 A C 2.267 179.937 177.584 0.144 0.000 1.445 43 A CA 2.566 54.490 52.037 -0.188 0.000 0.704 43 A CB -1.307 17.535 19.000 -0.264 0.000 0.841 43 A HN 0.213 nan 8.150 nan 0.000 0.495 44 V N -0.417 119.578 119.914 0.135 0.000 2.313 44 V HA -0.366 3.754 4.120 -0.000 0.000 0.253 44 V C 2.913 179.101 176.094 0.157 0.000 1.070 44 V CA 2.612 65.032 62.300 0.201 0.000 1.057 44 V CB -1.835 30.049 31.823 0.102 0.000 0.653 44 V HN 0.839 nan 8.190 nan 0.000 0.450 45 A N 0.202 123.071 122.820 0.082 0.000 1.877 45 A HA -0.324 3.996 4.320 -0.000 0.000 0.218 45 A C 2.498 180.093 177.584 0.019 0.000 1.301 45 A CA 3.839 55.898 52.037 0.037 0.000 0.699 45 A CB -1.535 17.475 19.000 0.017 0.000 0.844 45 A HN 0.982 nan 8.150 nan 0.000 0.464 46 A N -0.538 122.325 122.820 0.072 0.000 1.826 46 A HA -0.307 4.013 4.320 -0.000 0.000 0.267 46 A C 1.763 179.299 177.584 -0.079 0.000 2.510 46 A CA 2.488 54.563 52.037 0.064 0.000 0.865 46 A CB -1.551 17.632 19.000 0.305 0.000 0.830 46 A HN 0.923 nan 8.150 nan 0.000 0.508 47 L N -0.257 120.902 121.223 -0.106 0.000 2.798 47 L HA 0.015 4.355 4.340 -0.000 0.000 0.254 47 L C 1.808 178.557 176.870 -0.202 0.000 1.176 47 L CA 0.686 55.402 54.840 -0.207 0.000 0.991 47 L CB -0.615 41.272 42.059 -0.288 0.000 1.225 47 L HN 0.559 nan 8.230 nan 0.000 0.420 48 E N 1.495 121.547 120.200 -0.247 0.000 2.158 48 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 48 E C -0.445 175.856 176.600 -0.499 0.000 0.982 48 E CA 0.652 56.865 56.400 -0.312 0.000 0.823 48 E CB -0.585 28.931 29.700 -0.306 0.000 0.766 48 E HN 0.304 nan 8.360 nan 0.000 0.468 49 P HA -0.157 nan 4.420 nan 0.000 0.217 49 P C 1.376 178.477 177.300 -0.331 0.000 1.150 49 P CA 1.089 63.835 63.100 -0.590 0.000 0.832 49 P CB 0.055 31.476 31.700 -0.465 0.000 0.787 50 L N -0.184 120.869 121.223 -0.282 0.000 1.976 50 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 50 L C 2.990 179.742 176.870 -0.197 0.000 1.071 50 L CA 1.732 56.429 54.840 -0.238 0.000 0.746 50 L CB -0.929 41.016 42.059 -0.189 0.000 0.890 50 L HN -0.143 nan 8.230 nan 0.000 0.432 51 R N 0.089 120.495 120.500 -0.157 0.000 2.211 51 R HA -0.161 4.179 4.340 -0.000 0.000 0.240 51 R C 2.189 178.437 176.300 -0.087 0.000 1.144 51 R CA 1.197 57.236 56.100 -0.101 0.000 0.992 51 R CB -0.499 29.758 30.300 -0.072 0.000 0.869 51 R HN 0.399 nan 8.270 nan 0.000 0.462 52 A N 0.731 123.488 122.820 -0.105 0.000 2.072 52 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 52 A C 1.429 178.932 177.584 -0.136 0.000 1.156 52 A CA 0.720 52.725 52.037 -0.054 0.000 0.701 52 A CB 0.351 19.390 19.000 0.065 0.000 0.816 52 A HN 0.174 nan 8.150 nan 0.000 0.458 53 V N -3.108 116.665 119.914 -0.236 0.000 2.737 53 V HA 0.282 4.402 4.120 -0.000 0.000 0.320 53 V C -0.826 175.128 176.094 -0.233 0.000 1.174 53 V CA -0.767 61.318 62.300 -0.358 0.000 1.355 53 V CB -0.739 30.619 31.823 -0.775 0.000 1.558 53 V HN 0.340 nan 8.190 nan 0.000 0.618 54 D N 1.941 122.263 120.400 -0.130 0.000 2.859 54 D HA -0.250 4.390 4.640 -0.000 0.000 0.215 54 D C 0.951 177.213 176.300 -0.064 0.000 1.253 54 D CA 1.302 55.260 54.000 -0.069 0.000 0.673 54 D CB -0.323 40.460 40.800 -0.028 0.000 0.941 54 D HN 0.867 nan 8.370 nan 0.000 0.394 55 A N 0.235 122.998 122.820 -0.095 0.000 1.948 55 A HA 0.363 4.683 4.320 -0.000 0.000 0.197 55 A C 1.711 179.276 177.584 -0.031 0.000 1.911 55 A CA 0.817 52.808 52.037 -0.076 0.000 1.011 55 A CB -0.131 18.736 19.000 -0.222 0.000 1.119 55 A HN 0.372 nan 8.150 nan 0.000 0.621 56 L N -1.622 119.563 121.223 -0.063 0.000 3.727 56 L HA -0.368 3.972 4.340 -0.000 0.000 0.053 56 L C 1.554 178.419 176.870 -0.008 0.000 4.196 56 L CA 2.182 56.996 54.840 -0.044 0.000 0.843 56 L CB -1.318 40.724 42.059 -0.029 0.000 3.418 56 L HN 0.607 nan 8.230 nan 0.000 0.804 57 G N -1.526 107.285 108.800 0.017 0.000 3.088 57 G HA2 0.121 4.081 3.960 -0.000 0.000 0.217 57 G HA3 0.121 4.081 3.960 -0.000 0.000 0.217 57 G C 1.101 176.044 174.900 0.071 0.000 1.159 57 G CA 0.418 45.538 45.100 0.034 0.000 0.760 57 G HN 0.476 nan 8.290 nan 0.000 0.550 58 R N -0.914 119.656 120.500 0.117 0.000 2.280 58 R HA 0.146 4.486 4.340 -0.000 0.000 0.207 58 R C -0.454 176.033 176.300 0.312 0.000 1.043 58 R CA 0.376 56.590 56.100 0.190 0.000 1.006 58 R CB 0.024 30.460 30.300 0.226 0.000 0.885 58 R HN 0.262 nan 8.270 nan 0.000 0.467 59 F N -0.266 119.644 119.950 -0.068 0.000 2.529 59 F HA 0.219 4.746 4.527 -0.000 0.000 0.320 59 F C -0.076 175.695 175.800 -0.047 0.000 1.118 59 F CA -2.103 55.850 58.000 -0.078 0.000 0.915 59 F CB 1.660 40.587 39.000 -0.121 0.000 1.161 59 F HN -0.215 nan 8.300 nan 0.000 0.445 60 D N 1.828 122.239 120.400 0.019 0.000 2.294 60 D HA 0.730 5.370 4.640 -0.000 0.000 0.250 60 D C -1.239 175.115 176.300 0.089 0.000 1.058 60 D CA -0.216 53.803 54.000 0.032 0.000 0.950 60 D CB 1.445 42.239 40.800 -0.010 0.000 1.158 60 D HN 0.685 nan 8.370 nan 0.000 0.453 61 A N 2.403 125.278 122.820 0.092 0.000 2.429 61 A HA 0.404 4.724 4.320 -0.000 0.000 0.289 61 A C -1.885 175.805 177.584 0.178 0.000 1.043 61 A CA -0.684 51.436 52.037 0.139 0.000 0.722 61 A CB 0.575 19.616 19.000 0.069 0.000 1.243 61 A HN 0.543 nan 8.150 nan 0.000 0.415 62 Y N 3.231 123.616 120.300 0.141 0.000 2.328 62 Y HA 0.747 5.297 4.550 -0.000 0.000 0.337 62 Y C -0.764 175.271 175.900 0.225 0.000 1.008 62 Y CA -0.886 57.300 58.100 0.142 0.000 1.129 62 Y CB 0.745 39.276 38.460 0.119 0.000 1.185 62 Y HN 0.556 nan 8.280 nan 0.000 0.476 63 I N 5.553 125.933 120.570 -0.316 0.000 2.533 63 I HA 0.332 4.502 4.170 -0.000 0.000 0.290 63 I C -0.783 175.094 176.117 -0.400 0.000 1.056 63 I CA -0.645 60.513 61.300 -0.237 0.000 1.057 63 I CB 2.446 40.382 38.000 -0.108 0.000 1.240 63 I HN 0.531 nan 8.210 nan 0.000 0.423 64 T N 5.318 119.730 114.554 -0.237 0.000 2.809 64 T HA 0.502 4.852 4.350 -0.000 0.000 0.284 64 T C -0.895 173.754 174.700 -0.084 0.000 0.992 64 T CA -0.422 61.569 62.100 -0.181 0.000 0.957 64 T CB 1.886 70.728 68.868 -0.042 0.000 0.942 64 T HN 0.293 nan 8.240 nan 0.000 0.439 65 V N 4.138 124.004 119.914 -0.079 0.000 2.823 65 V HA 0.961 5.081 4.120 -0.000 0.000 0.312 65 V C -1.299 174.817 176.094 0.036 0.000 1.072 65 V CA -0.749 61.559 62.300 0.013 0.000 0.937 65 V CB 1.871 33.758 31.823 0.108 0.000 1.013 65 V HN 0.835 nan 8.190 nan 0.000 0.430 66 R N 4.009 124.551 120.500 0.068 0.000 3.971 66 R HA 0.481 4.821 4.340 -0.000 0.000 0.243 66 R C -0.800 175.540 176.300 0.067 0.000 1.054 66 R CA 0.364 56.508 56.100 0.073 0.000 1.243 66 R CB 0.966 31.295 30.300 0.048 0.000 1.244 66 R HN 2.125 nan 8.270 nan 0.000 0.547 67 G N 1.740 110.583 108.800 0.071 0.000 2.949 67 G HA2 0.410 4.370 3.960 -0.000 0.000 0.658 67 G HA3 0.410 4.370 3.960 -0.000 0.000 0.658 67 G C 0.170 175.102 174.900 0.053 0.000 1.194 67 G CA 0.137 45.270 45.100 0.054 0.000 1.204 67 G HN 1.531 nan 8.290 nan 0.000 0.524 68 G N 0.056 108.884 108.800 0.047 0.000 2.436 68 G HA2 0.638 4.598 3.960 -0.000 0.000 0.205 68 G HA3 0.638 4.598 3.960 -0.000 0.000 0.205 68 G C 0.664 175.583 174.900 0.032 0.000 1.188 68 G CA 1.048 46.170 45.100 0.036 0.000 1.267 68 G HN 2.655 nan 8.290 nan 0.000 0.536 69 G N -1.033 107.781 108.800 0.023 0.000 2.718 69 G HA2 0.591 4.551 3.960 -0.000 0.000 0.295 69 G HA3 0.591 4.551 3.960 -0.000 0.000 0.295 69 G C 0.456 175.344 174.900 -0.019 0.000 1.421 69 G CA 0.641 45.742 45.100 0.001 0.000 0.902 69 G HN 0.555 nan 8.290 nan 0.000 0.501 70 K N 0.493 120.858 120.400 -0.058 0.000 2.090 70 K HA -0.240 4.080 4.320 -0.000 0.000 0.218 70 K C 2.648 179.112 176.600 -0.228 0.000 1.055 70 K CA 2.092 58.291 56.287 -0.146 0.000 0.941 70 K CB -0.757 31.609 32.500 -0.222 0.000 0.722 70 K HN 0.489 nan 8.250 nan 0.000 0.458 71 S N -0.226 115.368 115.700 -0.177 0.000 2.356 71 S HA -0.115 4.355 4.470 -0.000 0.000 0.223 71 S C 2.119 176.658 174.600 -0.101 0.000 1.032 71 S CA 1.859 59.962 58.200 -0.161 0.000 1.005 71 S CB -0.552 62.582 63.200 -0.109 0.000 0.867 71 S HN 0.492 nan 8.310 nan 0.000 0.449 72 G N 0.831 109.600 108.800 -0.052 0.000 2.418 72 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 72 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 72 G C 1.482 176.386 174.900 0.007 0.000 1.158 72 G CA 0.825 45.915 45.100 -0.016 0.000 0.771 72 G HN 0.646 nan 8.290 nan 0.000 0.545 73 Q N 0.107 119.926 119.800 0.032 0.000 2.014 73 Q HA -0.097 4.243 4.340 -0.000 0.000 0.207 73 Q C 2.627 178.687 176.000 0.100 0.000 0.993 73 Q CA 1.320 57.193 55.803 0.116 0.000 0.850 73 Q CB -0.412 28.474 28.738 0.247 0.000 0.916 73 Q HN 0.482 nan 8.270 nan 0.000 0.417 74 I N 1.469 122.020 120.570 -0.031 0.000 2.300 74 I HA -0.316 3.854 4.170 -0.000 0.000 0.252 74 I C 1.659 177.773 176.117 -0.005 0.000 1.119 74 I CA 1.205 62.449 61.300 -0.094 0.000 1.384 74 I CB -0.389 37.392 38.000 -0.365 0.000 1.062 74 I HN 0.250 nan 8.210 nan 0.000 0.426 75 D N 0.567 120.960 120.400 -0.010 0.000 2.162 75 D HA -0.026 4.614 4.640 -0.000 0.000 0.205 75 D C 2.269 178.582 176.300 0.021 0.000 0.964 75 D CA 1.271 55.276 54.000 0.007 0.000 0.847 75 D CB 0.010 40.812 40.800 0.003 0.000 0.988 75 D HN 0.321 nan 8.370 nan 0.000 0.480 76 A N 1.665 124.502 122.820 0.027 0.000 1.851 76 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 76 A C 2.356 179.947 177.584 0.011 0.000 1.195 76 A CA 0.967 53.016 52.037 0.020 0.000 0.622 76 A CB -0.960 18.056 19.000 0.028 0.000 0.831 76 A HN 0.147 nan 8.150 nan 0.000 0.444 77 I N -0.501 120.100 120.570 0.051 0.000 2.236 77 I HA -0.313 3.857 4.170 -0.000 0.000 0.249 77 I C 2.611 178.732 176.117 0.006 0.000 1.102 77 I CA 1.681 63.014 61.300 0.055 0.000 1.365 77 I CB -0.233 37.881 38.000 0.190 0.000 1.051 77 I HN 0.286 nan 8.210 nan 0.000 0.420 78 K N 1.046 121.449 120.400 0.006 0.000 2.097 78 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 78 K C 2.077 178.633 176.600 -0.074 0.000 1.050 78 K CA 1.345 57.598 56.287 -0.055 0.000 0.938 78 K CB -0.371 32.105 32.500 -0.040 0.000 0.718 78 K HN 0.322 nan 8.250 nan 0.000 0.442 79 L N -0.060 121.145 121.223 -0.030 0.000 1.948 79 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 79 L C 2.361 179.197 176.870 -0.057 0.000 1.074 79 L CA 1.802 56.630 54.840 -0.020 0.000 0.753 79 L CB -1.072 40.982 42.059 -0.009 0.000 0.888 79 L HN 0.329 nan 8.230 nan 0.000 0.432 80 G N 0.352 109.095 108.800 -0.096 0.000 2.631 80 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.219 80 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.219 80 G C 1.446 176.273 174.900 -0.123 0.000 1.214 80 G CA 1.423 46.425 45.100 -0.163 0.000 0.785 80 G HN 0.462 nan 8.290 nan 0.000 0.596 81 I N 1.471 121.976 120.570 -0.109 0.000 2.367 81 I HA -0.292 3.878 4.170 -0.000 0.000 0.256 81 I C 3.027 179.088 176.117 -0.093 0.000 1.132 81 I CA 1.150 62.395 61.300 -0.092 0.000 1.397 81 I CB -0.132 37.799 38.000 -0.114 0.000 1.074 81 I HN 0.311 nan 8.210 nan 0.000 0.435 82 A N -0.012 122.752 122.820 -0.093 0.000 1.956 82 A HA -0.002 4.318 4.320 -0.000 0.000 0.212 82 A C 2.373 179.960 177.584 0.007 0.000 1.188 82 A CA 0.344 52.343 52.037 -0.063 0.000 0.675 82 A CB -0.216 18.754 19.000 -0.049 0.000 0.845 82 A HN 0.195 nan 8.150 nan 0.000 0.455 83 R N -0.246 120.252 120.500 -0.003 0.000 2.064 83 R HA -0.066 4.274 4.340 -0.000 0.000 0.228 83 R C 2.495 178.824 176.300 0.047 0.000 1.144 83 R CA 1.371 57.482 56.100 0.019 0.000 0.932 83 R CB -0.422 29.867 30.300 -0.017 0.000 0.833 83 R HN 0.450 nan 8.270 nan 0.000 0.429 84 A N 1.008 123.844 122.820 0.026 0.000 1.948 84 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 84 A C 1.912 179.573 177.584 0.129 0.000 1.177 84 A CA 1.193 53.296 52.037 0.110 0.000 0.636 84 A CB -0.579 18.483 19.000 0.102 0.000 0.815 84 A HN 0.309 nan 8.150 nan 0.000 0.449 85 L N -0.391 120.883 121.223 0.084 0.000 2.642 85 L HA -0.016 4.324 4.340 -0.000 0.000 0.236 85 L C 1.550 178.553 176.870 0.222 0.000 1.169 85 L CA 1.149 56.057 54.840 0.113 0.000 0.851 85 L CB -0.151 41.919 42.059 0.018 0.000 0.968 85 L HN 0.148 nan 8.230 nan 0.000 0.453 86 V N -1.899 118.100 119.914 0.142 0.000 3.570 86 V HA 0.012 4.132 4.120 -0.000 0.000 0.257 86 V C 1.990 178.116 176.094 0.054 0.000 1.272 86 V CA 0.517 62.887 62.300 0.116 0.000 1.079 86 V CB 0.394 32.278 31.823 0.101 0.000 0.829 86 V HN 0.431 nan 8.190 nan 0.000 0.454 87 Q N -0.517 119.341 119.800 0.096 0.000 2.123 87 Q HA -0.141 4.199 4.340 -0.000 0.000 0.196 87 Q C 2.107 178.144 176.000 0.061 0.000 0.958 87 Q CA 1.597 57.482 55.803 0.136 0.000 0.841 87 Q CB -0.191 28.712 28.738 0.276 0.000 0.915 87 Q HN 0.747 nan 8.270 nan 0.000 0.455 88 Y N 1.720 121.845 120.300 -0.292 0.000 2.465 88 Y HA -0.147 4.403 4.550 -0.000 0.000 0.289 88 Y C -0.191 175.476 175.900 -0.388 0.000 1.150 88 Y CA 1.250 58.852 58.100 -0.830 0.000 1.293 88 Y CB 0.152 37.940 38.460 -1.120 0.000 0.977 88 Y HN 0.055 nan 8.280 nan 0.000 0.556 89 N N -0.777 117.614 118.700 -0.515 0.000 4.296 89 N HA 0.089 4.829 4.740 -0.000 0.000 0.183 89 N C -2.806 172.506 175.510 -0.329 0.000 1.159 89 N CA -0.979 51.696 53.050 -0.624 0.000 0.980 89 N CB 0.860 38.634 38.487 -1.189 0.000 1.621 89 N HN -0.150 nan 8.380 nan 0.000 0.861 90 P HA 0.106 nan 4.420 nan 0.000 0.241 90 P C -0.252 177.029 177.300 -0.032 0.000 1.191 90 P CA 0.626 63.695 63.100 -0.052 0.000 0.771 90 P CB 0.428 32.109 31.700 -0.032 0.000 0.929 91 D N -1.455 118.887 120.400 -0.096 0.000 2.347 91 D HA -0.072 4.568 4.640 -0.000 0.000 0.215 91 D C 1.802 178.159 176.300 0.096 0.000 0.976 91 D CA 0.668 54.648 54.000 -0.033 0.000 0.884 91 D CB -0.608 40.139 40.800 -0.088 0.000 0.915 91 D HN 0.327 nan 8.370 nan 0.000 0.526 92 Y N 0.964 121.241 120.300 -0.038 0.000 2.153 92 Y HA -0.119 4.431 4.550 -0.000 0.000 0.289 92 Y C 2.332 178.229 175.900 -0.004 0.000 1.127 92 Y CA 0.309 58.395 58.100 -0.023 0.000 1.131 92 Y CB 0.097 38.541 38.460 -0.027 0.000 0.995 92 Y HN -0.151 nan 8.280 nan 0.000 0.505 93 R N 0.562 121.168 120.500 0.176 0.000 2.261 93 R HA -0.290 4.050 4.340 -0.000 0.000 0.252 93 R C 1.860 178.199 176.300 0.065 0.000 1.116 93 R CA 1.626 57.784 56.100 0.097 0.000 0.942 93 R CB -1.079 29.262 30.300 0.068 0.000 0.932 93 R HN 0.251 nan 8.270 nan 0.000 0.441 94 A N 0.714 123.570 122.820 0.060 0.000 2.081 94 A HA -0.076 4.244 4.320 -0.000 0.000 0.213 94 A C 0.868 178.469 177.584 0.027 0.000 1.374 94 A CA 0.937 52.995 52.037 0.035 0.000 1.203 94 A CB -0.071 18.949 19.000 0.033 0.000 0.786 94 A HN 0.223 nan 8.150 nan 0.000 0.535 95 K N -2.233 118.181 120.400 0.023 0.000 2.726 95 K HA 0.155 4.475 4.320 -0.000 0.000 0.189 95 K C 0.600 177.199 176.600 -0.002 0.000 1.691 95 K CA 0.177 56.462 56.287 -0.004 0.000 1.250 95 K CB -0.242 32.239 32.500 -0.032 0.000 1.705 95 K HN 0.364 nan 8.250 nan 0.000 0.606 96 L N 1.864 123.106 121.223 0.031 0.000 2.463 96 L HA 0.214 4.554 4.340 -0.000 0.000 0.219 96 L C 2.127 178.998 176.870 0.003 0.000 1.088 96 L CA 0.986 55.879 54.840 0.089 0.000 0.849 96 L CB -0.210 41.943 42.059 0.156 0.000 1.012 96 L HN 0.001 nan 8.230 nan 0.000 0.468 97 K N 0.780 121.177 120.400 -0.005 0.000 2.063 97 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 97 K C -0.484 176.066 176.600 -0.083 0.000 1.048 97 K CA 1.561 57.832 56.287 -0.028 0.000 0.928 97 K CB -0.994 31.499 32.500 -0.011 0.000 0.713 97 K HN 0.187 nan 8.250 nan 0.000 0.442 98 P HA -0.140 nan 4.420 nan 0.000 0.210 98 P C 1.357 178.522 177.300 -0.226 0.000 1.189 98 P CA 0.794 63.819 63.100 -0.125 0.000 0.920 98 P CB 0.005 31.648 31.700 -0.094 0.000 0.782 99 L N -1.767 119.242 121.223 -0.358 0.000 2.551 99 L HA -0.019 4.321 4.340 -0.000 0.000 0.230 99 L C 1.077 177.479 176.870 -0.779 0.000 1.163 99 L CA 1.840 56.280 54.840 -0.667 0.000 0.826 99 L CB -2.196 39.181 42.059 -1.135 0.000 0.943 99 L HN 0.282 nan 8.230 nan 0.000 0.452 100 G N -0.235 108.280 108.800 -0.474 0.000 2.351 100 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.297 100 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.297 100 G C 0.519 175.274 174.900 -0.242 0.000 1.054 100 G CA 0.173 45.106 45.100 -0.278 0.000 1.123 100 G HN 0.440 nan 8.290 nan 0.000 0.512 101 F N -0.957 118.980 119.950 -0.022 0.000 2.749 101 F HA 0.284 4.811 4.527 -0.000 0.000 0.300 101 F C 2.392 178.181 175.800 -0.018 0.000 1.103 101 F CA -0.109 57.877 58.000 -0.024 0.000 1.342 101 F CB 0.210 39.189 39.000 -0.034 0.000 1.098 101 F HN 0.319 nan 8.300 nan 0.000 0.586 102 L N -0.830 120.473 121.223 0.133 0.000 2.202 102 L HA 0.038 4.378 4.340 -0.000 0.000 0.205 102 L C 0.824 177.725 176.870 0.052 0.000 1.083 102 L CA 0.314 55.202 54.840 0.080 0.000 0.790 102 L CB -0.905 41.187 42.059 0.055 0.000 0.942 102 L HN -0.169 nan 8.230 nan 0.000 0.452 103 T N 2.378 116.952 114.554 0.034 0.000 2.765 103 T HA -0.125 4.225 4.350 -0.000 0.000 0.275 103 T C 0.947 175.664 174.700 0.029 0.000 1.007 103 T CA 0.395 62.507 62.100 0.019 0.000 1.175 103 T CB 0.062 68.930 68.868 -0.000 0.000 0.993 103 T HN 0.148 nan 8.240 nan 0.000 0.510 104 R N 3.714 124.227 120.500 0.022 0.000 4.390 104 R HA -0.022 4.318 4.340 -0.000 0.000 0.229 104 R C 0.175 176.485 176.300 0.017 0.000 1.674 104 R CA -0.361 55.752 56.100 0.021 0.000 1.526 104 R CB -0.585 29.726 30.300 0.018 0.000 1.418 104 R HN 0.733 nan 8.270 nan 0.000 0.790 105 D N 1.355 121.766 120.400 0.017 0.000 6.342 105 D HA -0.198 4.442 4.640 -0.000 0.000 0.190 105 D C 0.591 176.898 176.300 0.011 0.000 1.340 105 D CA 0.558 54.565 54.000 0.012 0.000 0.816 105 D CB 0.525 41.334 40.800 0.015 0.000 1.452 105 D HN 0.506 nan 8.370 nan 0.000 0.840 106 A N 5.901 128.726 122.820 0.008 0.000 2.066 106 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 106 A C 1.168 178.756 177.584 0.007 0.000 1.157 106 A CA 0.235 52.277 52.037 0.008 0.000 0.670 106 A CB 0.019 19.024 19.000 0.008 0.000 0.804 106 A HN 0.675 nan 8.150 nan 0.000 0.453 107 R N 0.392 120.895 120.500 0.006 0.000 3.252 107 R HA 0.098 4.438 4.340 -0.000 0.000 0.333 107 R C -1.061 175.242 176.300 0.006 0.000 0.722 107 R CA 0.219 56.322 56.100 0.005 0.000 1.078 107 R CB -0.559 29.742 30.300 0.003 0.000 0.898 107 R HN 0.177 nan 8.270 nan 0.000 0.379 108 V N 3.424 123.342 119.914 0.007 0.000 2.914 108 V HA 0.142 4.262 4.120 -0.000 0.000 0.314 108 V C 0.393 176.492 176.094 0.008 0.000 1.084 108 V CA -1.077 61.228 62.300 0.007 0.000 0.963 108 V CB 2.500 34.328 31.823 0.009 0.000 1.025 108 V HN 0.416 nan 8.190 nan 0.000 0.432 109 V N 2.859 122.778 119.914 0.008 0.000 2.583 109 V HA -0.054 4.066 4.120 -0.000 0.000 0.302 109 V C 0.732 176.832 176.094 0.011 0.000 1.033 109 V CA 0.615 62.920 62.300 0.009 0.000 1.194 109 V CB 0.274 32.103 31.823 0.009 0.000 0.879 109 V HN 0.944 nan 8.190 nan 0.000 0.482 110 E N 5.817 126.024 120.200 0.013 0.000 2.338 110 E HA 0.158 4.508 4.350 -0.000 0.000 0.272 110 E C 0.626 177.237 176.600 0.018 0.000 1.029 110 E CA -0.670 55.740 56.400 0.015 0.000 0.872 110 E CB 0.541 30.252 29.700 0.018 0.000 1.015 110 E HN 0.634 nan 8.360 nan 0.000 0.417 111 R N 3.741 124.251 120.500 0.016 0.000 2.698 111 R HA -0.033 4.307 4.340 -0.000 0.000 0.266 111 R C -0.130 176.185 176.300 0.025 0.000 1.026 111 R CA -0.092 56.017 56.100 0.015 0.000 1.102 111 R CB 0.620 30.925 30.300 0.008 0.000 0.978 111 R HN 0.323 nan 8.270 nan 0.000 0.436 112 K N 3.956 124.371 120.400 0.025 0.000 2.292 112 K HA 0.071 4.391 4.320 -0.000 0.000 0.290 112 K C -0.934 175.698 176.600 0.053 0.000 1.083 112 K CA -0.188 56.123 56.287 0.040 0.000 0.918 112 K CB 0.495 33.018 32.500 0.038 0.000 1.089 112 K HN 0.362 nan 8.250 nan 0.000 0.473 113 K N 2.969 123.422 120.400 0.087 0.000 2.138 113 K HA 0.154 4.474 4.320 -0.000 0.000 0.251 113 K C 0.000 176.752 176.600 0.253 0.000 1.015 113 K CA -0.252 56.139 56.287 0.174 0.000 0.917 113 K CB 0.083 32.687 32.500 0.174 0.000 1.021 113 K HN 0.351 nan 8.250 nan 0.000 0.485 114 Y N -1.630 118.660 120.300 -0.018 0.000 2.374 114 Y HA 0.527 5.077 4.550 -0.000 0.000 0.322 114 Y C 1.153 177.025 175.900 -0.046 0.000 1.275 114 Y CA -2.136 55.946 58.100 -0.029 0.000 1.307 114 Y CB -0.172 38.275 38.460 -0.023 0.000 1.282 114 Y HN 0.694 nan 8.280 nan 0.000 0.509 115 G N 0.844 109.598 108.800 -0.078 0.000 2.160 115 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.251 115 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.251 115 G C -0.304 174.502 174.900 -0.157 0.000 1.008 115 G CA 0.278 45.262 45.100 -0.194 0.000 0.724 115 G HN 0.601 nan 8.290 nan 0.000 0.514 116 K N -1.494 118.836 120.400 -0.116 0.000 2.546 116 K HA 0.398 4.718 4.320 -0.000 0.000 0.264 116 K C 0.213 176.755 176.600 -0.097 0.000 0.937 116 K CA -0.919 55.309 56.287 -0.098 0.000 0.833 116 K CB 1.071 33.568 32.500 -0.005 0.000 1.378 116 K HN 0.084 nan 8.250 nan 0.000 0.432 117 H N 1.059 120.148 119.070 0.032 0.000 2.512 117 H HA 0.137 4.693 4.556 -0.000 0.000 0.279 117 H C -0.197 175.150 175.328 0.031 0.000 0.999 117 H CA 0.915 56.981 56.048 0.031 0.000 1.283 117 H CB 0.674 30.451 29.762 0.024 0.000 1.421 117 H HN 0.331 nan 8.280 nan 0.000 0.554 118 K N -0.897 119.585 120.400 0.138 0.000 3.481 118 K HA 0.371 4.691 4.320 -0.000 0.000 0.166 118 K C 0.225 176.864 176.600 0.065 0.000 1.032 118 K CA 0.482 56.823 56.287 0.091 0.000 0.776 118 K CB 1.485 34.034 32.500 0.081 0.000 0.797 118 K HN 0.088 nan 8.250 nan 0.000 0.516 119 A N 0.553 123.411 122.820 0.063 0.000 4.109 119 A HA -0.321 3.999 4.320 -0.000 0.000 0.250 119 A C 1.437 179.048 177.584 0.045 0.000 0.772 119 A CA 2.079 54.148 52.037 0.054 0.000 1.320 119 A CB -0.908 18.119 19.000 0.043 0.000 1.076 119 A HN 0.493 nan 8.150 nan 0.000 0.723 120 R N -2.887 117.640 120.500 0.045 0.000 3.246 120 R HA 0.165 4.505 4.340 -0.000 0.000 0.144 120 R C 0.933 177.260 176.300 0.044 0.000 0.772 120 R CA -0.066 56.056 56.100 0.037 0.000 1.364 120 R CB 0.032 30.351 30.300 0.032 0.000 1.665 120 R HN 0.317 nan 8.270 nan 0.000 0.520 121 R N 3.359 123.896 120.500 0.062 0.000 3.416 121 R HA 0.087 4.427 4.340 -0.000 0.000 0.188 121 R C -0.763 175.602 176.300 0.108 0.000 1.727 121 R CA 0.171 56.323 56.100 0.086 0.000 1.165 121 R CB -0.710 29.651 30.300 0.101 0.000 1.277 121 R HN 0.169 nan 8.270 nan 0.000 0.679 122 A N 5.645 128.505 122.820 0.065 0.000 2.540 122 A HA 0.168 4.488 4.320 -0.000 0.000 0.239 122 A C -1.678 175.957 177.584 0.085 0.000 1.061 122 A CA -0.942 51.115 52.037 0.033 0.000 0.758 122 A CB -0.079 18.935 19.000 0.023 0.000 0.991 122 A HN 0.521 nan 8.150 nan 0.000 0.502 123 P HA 0.051 nan 4.420 nan 0.000 0.269 123 P C -0.580 176.818 177.300 0.164 0.000 1.217 123 P CA 0.059 63.223 63.100 0.107 0.000 0.783 123 P CB 0.428 32.070 31.700 -0.096 0.000 0.898 124 Q N 1.828 121.736 119.800 0.180 0.000 2.205 124 Q HA 0.510 4.850 4.340 -0.000 0.000 0.249 124 Q C -0.902 175.207 176.000 0.183 0.000 0.948 124 Q CA -0.699 55.193 55.803 0.149 0.000 0.895 124 Q CB 1.119 29.879 28.738 0.038 0.000 1.249 124 Q HN 0.600 nan 8.270 nan 0.000 0.458 125 Y N -1.410 118.899 120.300 0.015 0.000 2.805 125 Y HA 0.816 5.366 4.550 -0.000 0.000 0.323 125 Y C -1.114 174.790 175.900 0.006 0.000 1.279 125 Y CA -0.992 57.113 58.100 0.008 0.000 1.103 125 Y CB 1.271 39.730 38.460 -0.001 0.000 1.324 125 Y HN 0.843 nan 8.280 nan 0.000 0.498 126 S N -0.195 115.510 115.700 0.009 0.000 2.632 126 S HA 0.670 5.140 4.470 -0.000 0.000 0.289 126 S C -1.396 173.275 174.600 0.119 0.000 1.115 126 S CA -1.206 56.954 58.200 -0.067 0.000 0.889 126 S CB 1.752 64.939 63.200 -0.021 0.000 1.116 126 S HN 0.852 nan 8.310 nan 0.000 0.486 127 K N 0.002 120.434 120.400 0.053 0.000 6.536 127 K HA -0.107 4.213 4.320 -0.000 0.000 0.703 127 K C -0.519 176.192 176.600 0.185 0.000 1.892 127 K CA 1.152 57.496 56.287 0.094 0.000 1.651 127 K CB -0.872 31.675 32.500 0.079 0.000 1.852 127 K HN 0.899 nan 8.250 nan 0.000 0.324 128 R N 0.000 120.591 120.500 0.151 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.204 56.100 0.173 0.000 0.921 128 R CB 0.000 30.506 30.300 0.344 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535