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 2xqd_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 0.000 176.704 176.600 0.173 0.000 1.382 2 E CA 0.000 56.526 56.400 0.211 0.000 0.976 2 E CB 0.000 29.789 29.700 0.148 0.000 0.812 3 Q N 0.439 120.330 119.800 0.152 0.000 2.597 3 Q HA 0.174 4.514 4.340 -0.000 0.000 0.227 3 Q C -1.924 173.981 176.000 -0.158 0.000 0.803 3 Q CA -0.383 55.472 55.803 0.088 0.000 1.030 3 Q CB 0.873 29.744 28.738 0.222 0.000 1.559 3 Q HN 0.009 nan 8.270 nan 0.000 0.481 4 Y N 1.763 121.673 120.300 -0.649 0.000 2.425 4 Y HA 0.251 4.801 4.550 -0.000 0.000 0.331 4 Y C -0.367 175.454 175.900 -0.131 0.000 1.157 4 Y CA 0.313 58.000 58.100 -0.688 0.000 1.372 4 Y CB 0.425 38.557 38.460 -0.546 0.000 1.253 4 Y HN 0.469 nan 8.280 nan 0.000 0.536 5 Y N 1.109 121.430 120.300 0.035 0.000 2.477 5 Y HA 0.771 5.321 4.550 -0.000 0.000 0.347 5 Y C -0.392 175.452 175.900 -0.093 0.000 0.981 5 Y CA -1.051 56.998 58.100 -0.086 0.000 1.033 5 Y CB 2.197 40.592 38.460 -0.108 0.000 1.245 5 Y HN 0.658 nan 8.280 nan 0.000 0.455 6 G N 2.348 110.433 108.800 -1.191 0.000 2.759 6 G HA2 0.486 4.446 3.960 -0.000 0.000 0.297 6 G HA3 0.486 4.446 3.960 -0.000 0.000 0.297 6 G C -1.708 172.706 174.900 -0.810 0.000 1.434 6 G CA -0.816 43.875 45.100 -0.683 0.000 0.980 6 G HN 0.549 nan 8.290 nan 0.000 0.531 7 T N 0.244 114.598 114.554 -0.334 0.000 2.867 7 T HA 0.732 5.082 4.350 -0.000 0.000 0.282 7 T C 0.308 174.941 174.700 -0.112 0.000 1.000 7 T CA -0.080 61.914 62.100 -0.178 0.000 1.042 7 T CB 1.698 70.576 68.868 0.016 0.000 0.973 7 T HN 0.962 nan 8.240 nan 0.000 0.465 8 G N 2.119 110.867 108.800 -0.088 0.000 2.643 8 G HA2 0.665 4.625 3.960 -0.000 0.000 0.305 8 G HA3 0.665 4.625 3.960 -0.000 0.000 0.305 8 G C -1.157 173.729 174.900 -0.023 0.000 1.387 8 G CA -0.696 44.372 45.100 -0.052 0.000 0.982 8 G HN 0.560 nan 8.290 nan 0.000 0.501 9 R N 1.274 121.764 120.500 -0.016 0.000 2.621 9 R HA 0.557 4.897 4.340 -0.000 0.000 0.292 9 R C -0.666 175.627 176.300 -0.012 0.000 0.969 9 R CA -0.948 55.148 56.100 -0.007 0.000 0.887 9 R CB 2.249 32.549 30.300 -0.001 0.000 1.180 9 R HN 0.361 nan 8.270 nan 0.000 0.450 10 R N 3.229 123.724 120.500 -0.009 0.000 2.638 10 R HA 0.072 4.412 4.340 -0.000 0.000 0.261 10 R C -1.519 174.773 176.300 -0.014 0.000 1.515 10 R CA -0.307 55.782 56.100 -0.018 0.000 1.623 10 R CB 0.203 30.487 30.300 -0.027 0.000 1.347 10 R HN 0.842 nan 8.270 nan 0.000 0.705 11 K N 2.080 122.474 120.400 -0.010 0.000 6.490 11 K HA -0.128 4.192 4.320 -0.000 0.000 0.811 11 K C -0.280 176.319 176.600 -0.002 0.000 2.112 11 K CA 1.150 57.432 56.287 -0.008 0.000 1.664 11 K CB -0.133 32.359 32.500 -0.013 0.000 2.161 11 K HN 0.412 nan 8.250 nan 0.000 0.289 12 E N -1.625 118.576 120.200 0.002 0.000 3.049 12 E HA -0.287 4.063 4.350 -0.000 0.000 0.272 12 E C -0.180 176.428 176.600 0.014 0.000 1.051 12 E CA 2.002 58.406 56.400 0.007 0.000 0.813 12 E CB -1.606 28.097 29.700 0.005 0.000 1.409 12 E HN 0.893 nan 8.360 nan 0.000 0.454 13 A N -0.065 122.763 122.820 0.014 0.000 2.359 13 A HA 0.650 4.970 4.320 -0.000 0.000 0.303 13 A C -0.218 177.380 177.584 0.023 0.000 1.066 13 A CA -0.465 51.586 52.037 0.024 0.000 0.730 13 A CB 1.827 20.842 19.000 0.025 0.000 1.211 13 A HN -0.016 nan 8.150 nan 0.000 0.439 14 V N 0.543 120.475 119.914 0.031 0.000 2.960 14 V HA 0.930 5.050 4.120 -0.000 0.000 0.315 14 V C 0.167 176.280 176.094 0.031 0.000 1.087 14 V CA -0.237 62.078 62.300 0.026 0.000 0.982 14 V CB 1.958 33.798 31.823 0.028 0.000 1.039 14 V HN 1.548 nan 8.190 nan 0.000 0.437 15 A N 2.869 125.698 122.820 0.015 0.000 2.459 15 A HA 0.747 5.067 4.320 -0.000 0.000 0.296 15 A C -0.745 176.816 177.584 -0.039 0.000 1.039 15 A CA -0.732 51.308 52.037 0.005 0.000 0.698 15 A CB 1.446 20.457 19.000 0.018 0.000 1.261 15 A HN 0.737 nan 8.150 nan 0.000 0.405 16 R N 1.211 121.701 120.500 -0.018 0.000 2.254 16 R HA 0.551 4.891 4.340 -0.000 0.000 0.318 16 R C -1.223 174.961 176.300 -0.193 0.000 1.031 16 R CA -0.363 55.705 56.100 -0.054 0.000 0.905 16 R CB 1.614 32.048 30.300 0.222 0.000 1.050 16 R HN 0.426 nan 8.270 nan 0.000 0.456 17 V N 5.677 125.254 119.914 -0.563 0.000 2.409 17 V HA 0.354 4.474 4.120 -0.000 0.000 0.290 17 V C -0.949 174.796 176.094 -0.582 0.000 1.017 17 V CA -0.655 61.392 62.300 -0.421 0.000 0.841 17 V CB 1.046 32.667 31.823 -0.337 0.000 1.003 17 V HN 0.551 nan 8.190 nan 0.000 0.426 18 F N 5.307 125.261 119.950 0.008 0.000 2.411 18 F HA 0.647 5.174 4.527 0.000 0.000 0.352 18 F C 0.085 175.938 175.800 0.087 0.000 1.123 18 F CA -0.597 57.504 58.000 0.167 0.000 1.044 18 F CB 1.352 40.558 39.000 0.343 0.000 1.135 18 F HN 0.183 nan 8.300 nan 0.000 0.461 19 L N 4.309 125.623 121.223 0.151 0.000 2.331 19 L HA 0.715 5.055 4.340 -0.000 0.000 0.275 19 L C -0.309 176.625 176.870 0.107 0.000 1.022 19 L CA -0.928 53.932 54.840 0.034 0.000 0.812 19 L CB 2.013 43.892 42.059 -0.300 0.000 1.257 19 L HN 0.567 nan 8.230 nan 0.000 0.435 20 R N 2.035 122.623 120.500 0.148 0.000 2.564 20 R HA 0.337 4.677 4.340 -0.000 0.000 0.284 20 R C -2.712 173.629 176.300 0.067 0.000 1.031 20 R CA -1.965 54.202 56.100 0.113 0.000 0.904 20 R CB 2.214 32.561 30.300 0.078 0.000 1.199 20 R HN 0.230 nan 8.270 nan 0.000 0.443 21 P HA 0.023 nan 4.420 nan 0.000 0.258 21 P C -0.407 176.812 177.300 -0.136 0.000 1.214 21 P CA 0.468 63.411 63.100 -0.262 0.000 0.872 21 P CB 0.568 32.129 31.700 -0.232 0.000 0.890 22 G N 2.795 111.525 108.800 -0.117 0.000 2.949 22 G HA2 0.237 4.197 3.960 -0.000 0.000 0.285 22 G HA3 0.237 4.197 3.960 -0.000 0.000 0.285 22 G C 0.812 175.675 174.900 -0.062 0.000 1.395 22 G CA -0.710 44.354 45.100 -0.059 0.000 0.901 22 G HN 0.384 nan 8.290 nan 0.000 0.519 23 N N -1.337 117.342 118.700 -0.036 0.000 2.061 23 N HA 0.229 4.969 4.740 -0.000 0.000 0.193 23 N C 1.260 176.757 175.510 -0.021 0.000 1.030 23 N CA 2.166 55.198 53.050 -0.030 0.000 0.856 23 N CB 0.019 38.497 38.487 -0.016 0.000 1.023 23 N HN 1.579 nan 8.380 nan 0.000 0.424 24 G N -0.756 108.042 108.800 -0.003 0.000 2.334 24 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.222 24 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.222 24 G C -0.828 174.079 174.900 0.012 0.000 1.077 24 G CA -0.232 44.876 45.100 0.013 0.000 0.861 24 G HN 0.743 nan 8.290 nan 0.000 0.508 25 K N -0.503 119.910 120.400 0.021 0.000 2.118 25 K HA 0.854 5.174 4.320 -0.000 0.000 0.254 25 K C -0.705 175.919 176.600 0.040 0.000 0.961 25 K CA -1.028 55.275 56.287 0.026 0.000 0.876 25 K CB 2.868 35.388 32.500 0.033 0.000 1.077 25 K HN 0.065 nan 8.250 nan 0.000 0.440 26 V N 2.013 121.955 119.914 0.047 0.000 2.407 26 V HA 0.229 4.349 4.120 -0.000 0.000 0.291 26 V C -0.757 175.417 176.094 0.134 0.000 1.018 26 V CA -0.749 61.597 62.300 0.078 0.000 0.842 26 V CB 1.662 33.487 31.823 0.003 0.000 0.996 26 V HN 0.919 nan 8.190 nan 0.000 0.426 27 T N 4.673 119.316 114.554 0.148 0.000 2.910 27 T HA 0.318 4.668 4.350 -0.000 0.000 0.323 27 T C -0.084 174.642 174.700 0.044 0.000 1.091 27 T CA -0.181 62.003 62.100 0.141 0.000 0.960 27 T CB 0.764 69.792 68.868 0.267 0.000 1.024 27 T HN 0.321 nan 8.240 nan 0.000 0.509 28 V N 5.181 125.057 119.914 -0.064 0.000 2.304 28 V HA 0.244 4.364 4.120 -0.000 0.000 0.262 28 V C 0.307 176.132 176.094 -0.449 0.000 1.061 28 V CA -0.684 61.460 62.300 -0.259 0.000 0.872 28 V CB -0.255 31.351 31.823 -0.361 0.000 1.077 28 V HN 0.956 nan 8.190 nan 0.000 0.480 29 N N 3.971 122.457 118.700 -0.357 0.000 2.780 29 N HA -0.158 4.582 4.740 -0.000 0.000 0.247 29 N C 0.922 176.318 175.510 -0.191 0.000 1.076 29 N CA 1.248 54.107 53.050 -0.318 0.000 0.688 29 N CB -1.134 37.048 38.487 -0.508 0.000 0.957 29 N HN 1.316 nan 8.380 nan 0.000 0.551 30 G N -0.655 108.113 108.800 -0.054 0.000 2.273 30 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.280 30 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.280 30 G C -0.197 174.677 174.900 -0.043 0.000 1.047 30 G CA 0.893 45.993 45.100 0.001 0.000 0.869 30 G HN 0.789 nan 8.290 nan 0.000 0.502 31 Q N -0.694 119.061 119.800 -0.074 0.000 2.479 31 Q HA 0.312 4.652 4.340 -0.000 0.000 0.276 31 Q C -1.335 174.638 176.000 -0.044 0.000 0.989 31 Q CA -0.900 54.863 55.803 -0.067 0.000 0.864 31 Q CB 1.276 29.947 28.738 -0.112 0.000 1.444 31 Q HN 0.226 nan 8.270 nan 0.000 0.388 32 D N 2.619 123.024 120.400 0.009 0.000 2.417 32 D HA -0.025 4.615 4.640 -0.000 0.000 0.250 32 D C 0.770 177.117 176.300 0.078 0.000 1.166 32 D CA 0.256 54.293 54.000 0.062 0.000 0.881 32 D CB 0.557 41.401 40.800 0.072 0.000 1.164 32 D HN 0.571 nan 8.370 nan 0.000 0.467 33 F N 5.230 125.156 119.950 -0.041 0.000 2.050 33 F HA -0.379 4.148 4.527 -0.000 0.000 0.294 33 F C 1.670 177.479 175.800 0.014 0.000 1.113 33 F CA 2.113 60.082 58.000 -0.052 0.000 1.225 33 F CB -0.368 38.654 39.000 0.037 0.000 0.953 33 F HN 0.454 nan 8.300 nan 0.000 0.501 34 N N -0.077 118.797 118.700 0.289 0.000 2.635 34 N HA -0.138 4.602 4.740 -0.000 0.000 0.191 34 N C 1.493 177.048 175.510 0.075 0.000 1.155 34 N CA 1.099 54.265 53.050 0.193 0.000 0.927 34 N CB -0.243 38.377 38.487 0.222 0.000 0.976 34 N HN 0.623 nan 8.380 nan 0.000 0.448 35 E N -1.557 118.665 120.200 0.037 0.000 2.447 35 E HA -0.034 4.316 4.350 -0.000 0.000 0.204 35 E C 0.805 177.423 176.600 0.029 0.000 0.977 35 E CA -0.046 56.373 56.400 0.032 0.000 0.950 35 E CB 0.156 29.878 29.700 0.036 0.000 0.975 35 E HN 0.362 nan 8.360 nan 0.000 0.496 36 Y N -0.362 119.801 120.300 -0.229 0.000 2.343 36 Y HA 0.140 4.690 4.550 -0.000 0.000 0.294 36 Y C 0.910 176.685 175.900 -0.209 0.000 1.122 36 Y CA 0.947 58.856 58.100 -0.318 0.000 1.173 36 Y CB 0.177 38.268 38.460 -0.614 0.000 1.077 36 Y HN -0.041 nan 8.280 nan 0.000 0.542 37 F N 0.983 120.782 119.950 -0.251 0.000 2.660 37 F HA 0.175 4.702 4.527 0.000 0.000 0.297 37 F C 0.904 176.586 175.800 -0.197 0.000 1.132 37 F CA -0.455 57.337 58.000 -0.346 0.000 1.372 37 F CB -0.033 38.645 39.000 -0.538 0.000 1.003 37 F HN -0.027 nan 8.300 nan 0.000 0.524 38 Q N 0.651 120.470 119.800 0.031 0.000 2.337 38 Q HA 0.275 4.615 4.340 -0.000 0.000 0.270 38 Q C 1.176 177.183 176.000 0.012 0.000 1.002 38 Q CA 1.179 57.001 55.803 0.032 0.000 0.888 38 Q CB 1.115 29.869 28.738 0.026 0.000 1.222 38 Q HN 0.621 nan 8.270 nan 0.000 0.400 39 G N 3.236 112.046 108.800 0.016 0.000 2.336 39 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.233 39 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.233 39 G C 0.048 174.940 174.900 -0.012 0.000 1.053 39 G CA 0.109 45.209 45.100 -0.000 0.000 0.625 39 G HN 0.573 nan 8.290 nan 0.000 0.511 40 L N 2.424 123.632 121.223 -0.025 0.000 2.454 40 L HA 0.302 4.642 4.340 -0.000 0.000 0.284 40 L C 1.764 178.609 176.870 -0.042 0.000 1.139 40 L CA -0.598 54.207 54.840 -0.058 0.000 0.911 40 L CB 1.271 43.256 42.059 -0.122 0.000 1.262 40 L HN 0.031 nan 8.230 nan 0.000 0.453 41 V N 3.086 122.983 119.914 -0.030 0.000 3.460 41 V HA -0.193 3.927 4.120 -0.000 0.000 0.274 41 V C 1.884 177.966 176.094 -0.020 0.000 1.248 41 V CA 1.454 63.746 62.300 -0.013 0.000 1.212 41 V CB -1.333 30.482 31.823 -0.013 0.000 0.939 41 V HN 0.799 nan 8.190 nan 0.000 0.558 42 R N -0.658 119.813 120.500 -0.048 0.000 2.470 42 R HA 0.271 4.611 4.340 -0.000 0.000 0.210 42 R C 2.284 178.552 176.300 -0.053 0.000 0.873 42 R CA 0.833 56.896 56.100 -0.061 0.000 1.015 42 R CB -0.131 30.105 30.300 -0.105 0.000 1.348 42 R HN 0.324 nan 8.270 nan 0.000 0.650 43 A N 1.324 124.085 122.820 -0.099 0.000 1.916 43 A HA -0.314 4.006 4.320 -0.000 0.000 0.224 43 A C 1.989 179.746 177.584 0.288 0.000 1.366 43 A CA 2.815 54.833 52.037 -0.032 0.000 0.692 43 A CB -1.571 17.467 19.000 0.063 0.000 0.841 43 A HN 0.368 nan 8.150 nan 0.000 0.480 44 V N -2.588 117.495 119.914 0.282 0.000 3.061 44 V HA -0.078 4.042 4.120 -0.000 0.000 0.269 44 V C 2.230 178.399 176.094 0.125 0.000 1.154 44 V CA 2.089 64.516 62.300 0.213 0.000 1.168 44 V CB -1.869 30.035 31.823 0.135 0.000 0.758 44 V HN 0.811 nan 8.190 nan 0.000 0.530 45 A N 0.356 123.231 122.820 0.092 0.000 2.067 45 A HA 0.389 4.709 4.320 -0.000 0.000 0.217 45 A C 2.332 179.943 177.584 0.046 0.000 1.156 45 A CA 1.273 53.336 52.037 0.044 0.000 0.683 45 A CB -0.612 18.379 19.000 -0.015 0.000 0.808 45 A HN 1.017 nan 8.150 nan 0.000 0.455 46 A N -1.290 121.591 122.820 0.101 0.000 2.239 46 A HA 0.300 4.620 4.320 -0.000 0.000 0.209 46 A C 1.333 178.971 177.584 0.091 0.000 1.171 46 A CA 0.827 52.934 52.037 0.117 0.000 0.768 46 A CB -0.213 18.950 19.000 0.271 0.000 0.790 46 A HN 0.349 nan 8.150 nan 0.000 0.478 47 L N -1.640 119.616 121.223 0.055 0.000 2.766 47 L HA 0.240 4.580 4.340 -0.000 0.000 0.242 47 L C 1.650 178.571 176.870 0.086 0.000 1.136 47 L CA 0.615 55.458 54.840 0.005 0.000 0.933 47 L CB 0.106 42.093 42.059 -0.120 0.000 1.241 47 L HN 0.335 nan 8.230 nan 0.000 0.522 48 E N 1.342 121.643 120.200 0.169 0.000 2.219 48 E HA -0.160 4.190 4.350 -0.000 0.000 0.198 48 E C -0.761 176.031 176.600 0.320 0.000 0.998 48 E CA 1.549 58.111 56.400 0.269 0.000 0.818 48 E CB -0.591 29.345 29.700 0.393 0.000 0.741 48 E HN 0.312 nan 8.360 nan 0.000 0.477 49 P HA -0.105 nan 4.420 nan 0.000 0.222 49 P C 1.287 178.606 177.300 0.031 0.000 1.153 49 P CA 0.908 64.131 63.100 0.205 0.000 0.798 49 P CB 0.085 32.046 31.700 0.435 0.000 0.796 50 L N -0.706 120.547 121.223 0.049 0.000 2.313 50 L HA 0.042 4.382 4.340 -0.000 0.000 0.214 50 L C 2.626 179.512 176.870 0.027 0.000 1.119 50 L CA 0.884 55.742 54.840 0.030 0.000 0.809 50 L CB -0.368 41.699 42.059 0.013 0.000 0.933 50 L HN -0.132 nan 8.230 nan 0.000 0.449 51 R N -0.401 120.104 120.500 0.008 0.000 2.299 51 R HA 0.058 4.398 4.340 -0.000 0.000 0.197 51 R C 2.058 178.326 176.300 -0.053 0.000 0.971 51 R CA 0.656 56.751 56.100 -0.008 0.000 1.030 51 R CB -0.062 30.241 30.300 0.006 0.000 0.932 51 R HN 0.227 nan 8.270 nan 0.000 0.477 52 A N 0.633 123.389 122.820 -0.107 0.000 2.123 52 A HA 0.000 4.320 4.320 -0.000 0.000 0.214 52 A C 1.533 179.031 177.584 -0.144 0.000 1.152 52 A CA 0.737 52.669 52.037 -0.174 0.000 0.728 52 A CB 0.358 19.166 19.000 -0.321 0.000 0.814 52 A HN 0.176 nan 8.150 nan 0.000 0.464 53 V N -4.822 115.042 119.914 -0.084 0.000 3.199 53 V HA 0.242 4.362 4.120 -0.000 0.000 0.331 53 V C -0.097 176.003 176.094 0.009 0.000 1.446 53 V CA 0.076 62.323 62.300 -0.088 0.000 1.120 53 V CB -0.394 31.385 31.823 -0.073 0.000 1.051 53 V HN 0.332 nan 8.190 nan 0.000 0.495 54 D N 1.342 121.745 120.400 0.005 0.000 2.978 54 D HA -0.312 4.328 4.640 -0.000 0.000 0.226 54 D C 1.514 177.855 176.300 0.068 0.000 1.189 54 D CA 1.345 55.359 54.000 0.024 0.000 0.810 54 D CB -0.675 40.128 40.800 0.004 0.000 1.096 54 D HN 0.827 nan 8.370 nan 0.000 0.414 55 A N 0.092 122.994 122.820 0.136 0.000 2.172 55 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 55 A C 2.251 179.952 177.584 0.196 0.000 1.154 55 A CA 1.003 53.187 52.037 0.244 0.000 0.701 55 A CB -0.304 18.970 19.000 0.456 0.000 0.789 55 A HN 0.455 nan 8.150 nan 0.000 0.465 56 L N -0.638 120.648 121.223 0.105 0.000 2.171 56 L HA -0.178 4.162 4.340 -0.000 0.000 0.216 56 L C 1.338 178.238 176.870 0.049 0.000 1.084 56 L CA 1.603 56.478 54.840 0.058 0.000 0.771 56 L CB -0.168 41.906 42.059 0.025 0.000 0.890 56 L HN 0.342 nan 8.230 nan 0.000 0.437 57 G N -0.396 108.427 108.800 0.037 0.000 3.205 57 G HA2 0.532 4.492 3.960 -0.000 0.000 0.343 57 G HA3 0.532 4.492 3.960 -0.000 0.000 0.343 57 G C -0.048 174.828 174.900 -0.040 0.000 1.305 57 G CA -0.076 45.026 45.100 0.002 0.000 1.120 57 G HN 0.569 nan 8.290 nan 0.000 0.472 58 R N 0.600 121.054 120.500 -0.076 0.000 2.654 58 R HA -0.029 4.311 4.340 -0.000 0.000 0.034 58 R C -1.559 174.451 176.300 -0.484 0.000 0.499 58 R CA -0.524 55.432 56.100 -0.240 0.000 0.760 58 R CB -1.489 28.642 30.300 -0.282 0.000 0.778 58 R HN 0.287 nan 8.270 nan 0.000 0.612 59 F N 0.975 120.863 119.950 -0.103 0.000 2.574 59 F HA 0.468 4.995 4.527 0.000 0.000 0.313 59 F C -0.629 175.115 175.800 -0.094 0.000 1.130 59 F CA -0.929 56.983 58.000 -0.147 0.000 0.936 59 F CB 2.163 41.042 39.000 -0.201 0.000 1.219 59 F HN -0.081 nan 8.300 nan 0.000 0.445 60 D N 2.827 123.309 120.400 0.137 0.000 2.349 60 D HA 0.537 5.177 4.640 -0.000 0.000 0.232 60 D C -0.691 175.676 176.300 0.112 0.000 1.071 60 D CA 0.001 54.053 54.000 0.087 0.000 0.832 60 D CB 1.880 42.710 40.800 0.051 0.000 1.086 60 D HN 0.561 nan 8.370 nan 0.000 0.504 61 A N 3.068 125.945 122.820 0.096 0.000 2.309 61 A HA 0.357 4.677 4.320 -0.000 0.000 0.298 61 A C -1.132 176.579 177.584 0.212 0.000 1.165 61 A CA -0.469 51.635 52.037 0.112 0.000 0.821 61 A CB 0.448 19.472 19.000 0.040 0.000 1.102 61 A HN 0.513 nan 8.150 nan 0.000 0.500 62 Y N 3.774 124.137 120.300 0.105 0.000 2.575 62 Y HA 0.575 5.125 4.550 0.000 0.000 0.326 62 Y C -0.862 175.158 175.900 0.199 0.000 0.979 62 Y CA -1.439 56.737 58.100 0.126 0.000 1.286 62 Y CB 0.380 38.915 38.460 0.124 0.000 1.093 62 Y HN 0.525 nan 8.280 nan 0.000 0.501 63 I N 4.527 125.002 120.570 -0.158 0.000 2.441 63 I HA 0.406 4.576 4.170 -0.000 0.000 0.295 63 I C -0.177 175.741 176.117 -0.332 0.000 0.994 63 I CA -0.609 60.589 61.300 -0.170 0.000 1.144 63 I CB 2.050 40.039 38.000 -0.019 0.000 1.314 63 I HN 0.379 nan 8.210 nan 0.000 0.445 64 T N 5.424 119.829 114.554 -0.249 0.000 2.963 64 T HA 0.306 4.656 4.350 -0.000 0.000 0.328 64 T C -0.607 174.040 174.700 -0.088 0.000 1.048 64 T CA -0.241 61.726 62.100 -0.221 0.000 1.033 64 T CB 1.301 70.044 68.868 -0.208 0.000 1.010 64 T HN 0.311 nan 8.240 nan 0.000 0.469 65 V N 4.095 123.960 119.914 -0.081 0.000 2.973 65 V HA 0.895 5.015 4.120 -0.000 0.000 0.314 65 V C -0.428 175.684 176.094 0.030 0.000 1.066 65 V CA -0.684 61.626 62.300 0.017 0.000 1.021 65 V CB 1.755 33.648 31.823 0.116 0.000 1.076 65 V HN 0.886 nan 8.190 nan 0.000 0.462 66 R N 2.555 123.092 120.500 0.062 0.000 3.170 66 R HA 0.530 4.870 4.340 -0.000 0.000 0.257 66 R C -0.798 175.537 176.300 0.058 0.000 1.139 66 R CA 0.375 56.512 56.100 0.061 0.000 1.158 66 R CB 0.880 31.201 30.300 0.036 0.000 1.269 66 R HN 1.817 nan 8.270 nan 0.000 0.459 67 G N 1.796 110.633 108.800 0.061 0.000 2.627 67 G HA2 0.423 4.383 3.960 -0.000 0.000 0.680 67 G HA3 0.423 4.383 3.960 -0.000 0.000 0.680 67 G C 0.185 175.110 174.900 0.042 0.000 1.341 67 G CA -0.194 44.933 45.100 0.045 0.000 0.835 67 G HN 1.568 nan 8.290 nan 0.000 0.643 68 G N -0.233 108.584 108.800 0.028 0.000 2.645 68 G HA2 0.480 4.440 3.960 -0.000 0.000 0.239 68 G HA3 0.480 4.440 3.960 -0.000 0.000 0.239 68 G C 0.951 175.862 174.900 0.017 0.000 1.331 68 G CA 0.844 45.955 45.100 0.018 0.000 0.890 68 G HN 2.490 nan 8.290 nan 0.000 0.572 69 G N -1.226 107.575 108.800 0.002 0.000 2.462 69 G HA2 0.612 4.572 3.960 -0.000 0.000 0.319 69 G HA3 0.612 4.572 3.960 -0.000 0.000 0.319 69 G C 0.748 175.637 174.900 -0.018 0.000 1.171 69 G CA 0.723 45.816 45.100 -0.011 0.000 0.920 69 G HN 0.914 nan 8.290 nan 0.000 0.499 70 K N 0.402 120.776 120.400 -0.043 0.000 1.977 70 K HA -0.225 4.095 4.320 -0.000 0.000 0.231 70 K C 2.771 179.301 176.600 -0.115 0.000 1.040 70 K CA 2.342 58.587 56.287 -0.070 0.000 1.029 70 K CB -0.844 31.581 32.500 -0.126 0.000 0.737 70 K HN 0.431 nan 8.250 nan 0.000 0.446 71 S N -0.873 114.732 115.700 -0.158 0.000 2.414 71 S HA -0.254 4.216 4.470 -0.000 0.000 0.241 71 S C 1.953 176.471 174.600 -0.136 0.000 1.079 71 S CA 2.129 60.222 58.200 -0.178 0.000 1.087 71 S CB -1.074 62.048 63.200 -0.130 0.000 0.927 71 S HN 0.600 nan 8.310 nan 0.000 0.456 72 G N -0.081 108.670 108.800 -0.080 0.000 2.404 72 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.215 72 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.215 72 G C 1.342 176.220 174.900 -0.036 0.000 1.174 72 G CA 0.865 45.934 45.100 -0.053 0.000 0.780 72 G HN 0.642 nan 8.290 nan 0.000 0.537 73 Q N -0.118 119.682 119.800 -0.001 0.000 2.152 73 Q HA -0.115 4.225 4.340 -0.000 0.000 0.206 73 Q C 2.575 178.610 176.000 0.057 0.000 0.985 73 Q CA 1.262 57.110 55.803 0.075 0.000 0.863 73 Q CB -0.286 28.567 28.738 0.192 0.000 0.904 73 Q HN 0.566 nan 8.270 nan 0.000 0.422 74 I N 0.805 121.314 120.570 -0.102 0.000 2.179 74 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 74 I C 1.461 177.533 176.117 -0.075 0.000 1.088 74 I CA 1.100 62.286 61.300 -0.190 0.000 1.357 74 I CB -0.350 37.401 38.000 -0.415 0.000 1.051 74 I HN 0.144 nan 8.210 nan 0.000 0.409 75 D N 0.826 121.172 120.400 -0.090 0.000 2.348 75 D HA -0.029 4.611 4.640 -0.000 0.000 0.216 75 D C 2.042 178.308 176.300 -0.057 0.000 0.970 75 D CA 0.967 54.914 54.000 -0.088 0.000 0.889 75 D CB 0.146 40.889 40.800 -0.095 0.000 0.912 75 D HN 0.347 nan 8.370 nan 0.000 0.524 76 A N 0.524 123.332 122.820 -0.021 0.000 1.855 76 A HA -0.036 4.284 4.320 -0.000 0.000 0.213 76 A C 2.282 179.869 177.584 0.005 0.000 1.195 76 A CA 0.399 52.433 52.037 -0.004 0.000 0.610 76 A CB -0.562 18.451 19.000 0.021 0.000 0.837 76 A HN 0.130 nan 8.150 nan 0.000 0.444 77 I N -0.153 120.450 120.570 0.056 0.000 2.194 77 I HA -0.343 3.827 4.170 -0.000 0.000 0.246 77 I C 2.556 178.690 176.117 0.029 0.000 1.093 77 I CA 1.983 63.329 61.300 0.076 0.000 1.355 77 I CB -0.339 37.791 38.000 0.217 0.000 1.046 77 I HN 0.411 nan 8.210 nan 0.000 0.413 78 K N 0.927 121.334 120.400 0.012 0.000 2.000 78 K HA -0.268 4.052 4.320 -0.000 0.000 0.218 78 K C 2.239 178.822 176.600 -0.028 0.000 1.053 78 K CA 1.841 58.109 56.287 -0.032 0.000 0.946 78 K CB -0.319 32.102 32.500 -0.133 0.000 0.723 78 K HN 0.213 nan 8.250 nan 0.000 0.446 79 L N 0.842 122.034 121.223 -0.051 0.000 2.012 79 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 79 L C 2.245 179.093 176.870 -0.037 0.000 1.073 79 L CA 2.365 57.185 54.840 -0.033 0.000 0.748 79 L CB -1.687 40.348 42.059 -0.040 0.000 0.891 79 L HN 0.532 nan 8.230 nan 0.000 0.431 80 G N 0.987 109.750 108.800 -0.061 0.000 2.672 80 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.218 80 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.218 80 G C 1.542 176.364 174.900 -0.130 0.000 1.238 80 G CA 1.293 46.320 45.100 -0.121 0.000 0.791 80 G HN 0.378 nan 8.290 nan 0.000 0.606 81 I N 2.079 122.598 120.570 -0.086 0.000 2.143 81 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 81 I C 3.221 179.301 176.117 -0.062 0.000 1.068 81 I CA 1.611 62.857 61.300 -0.090 0.000 1.326 81 I CB -1.663 36.317 38.000 -0.033 0.000 1.028 81 I HN 0.315 nan 8.210 nan 0.000 0.412 82 A N 1.522 124.351 122.820 0.016 0.000 1.830 82 A HA -0.205 4.115 4.320 -0.000 0.000 0.214 82 A C 2.378 179.970 177.584 0.013 0.000 1.218 82 A CA 1.667 53.741 52.037 0.062 0.000 0.628 82 A CB -0.963 18.118 19.000 0.135 0.000 0.860 82 A HN 0.334 nan 8.150 nan 0.000 0.454 83 R N -0.320 120.179 120.500 -0.001 0.000 2.332 83 R HA -0.173 4.167 4.340 -0.000 0.000 0.239 83 R C 2.103 178.375 176.300 -0.046 0.000 1.160 83 R CA 0.934 57.024 56.100 -0.016 0.000 1.020 83 R CB -0.516 29.767 30.300 -0.027 0.000 0.859 83 R HN 0.579 nan 8.270 nan 0.000 0.478 84 A N 1.320 124.083 122.820 -0.095 0.000 1.861 84 A HA -0.075 4.245 4.320 -0.000 0.000 0.212 84 A C 1.869 179.446 177.584 -0.012 0.000 1.199 84 A CA 0.670 52.631 52.037 -0.126 0.000 0.613 84 A CB -0.116 18.739 19.000 -0.242 0.000 0.846 84 A HN 0.247 nan 8.150 nan 0.000 0.446 85 L N -1.576 119.620 121.223 -0.045 0.000 2.627 85 L HA 0.281 4.621 4.340 -0.000 0.000 0.233 85 L C 1.494 178.364 176.870 -0.000 0.000 1.144 85 L CA 0.676 55.528 54.840 0.020 0.000 0.892 85 L CB -0.841 41.091 42.059 -0.212 0.000 1.039 85 L HN 0.058 nan 8.230 nan 0.000 0.442 86 V N -0.588 119.335 119.914 0.015 0.000 3.174 86 V HA -0.056 4.064 4.120 -0.000 0.000 0.254 86 V C 2.435 178.522 176.094 -0.011 0.000 1.120 86 V CA 1.316 63.626 62.300 0.016 0.000 1.114 86 V CB 0.430 32.283 31.823 0.050 0.000 0.756 86 V HN 0.738 nan 8.190 nan 0.000 0.467 87 Q N -0.521 119.283 119.800 0.007 0.000 2.083 87 Q HA -0.135 4.205 4.340 -0.000 0.000 0.198 87 Q C 0.663 176.600 176.000 -0.104 0.000 0.969 87 Q CA 1.582 57.381 55.803 -0.007 0.000 0.838 87 Q CB -0.054 28.730 28.738 0.077 0.000 0.900 87 Q HN 0.712 nan 8.270 nan 0.000 0.436 88 Y N 1.065 121.082 120.300 -0.471 0.000 2.955 88 Y HA 0.297 4.847 4.550 -0.000 0.000 0.386 88 Y C -0.598 175.006 175.900 -0.492 0.000 1.069 88 Y CA -0.158 57.483 58.100 -0.765 0.000 1.764 88 Y CB 0.262 37.440 38.460 -2.136 0.000 1.646 88 Y HN 0.119 nan 8.280 nan 0.000 0.486 89 N N -0.082 118.507 118.700 -0.185 0.000 3.884 89 N HA -0.043 4.697 4.740 -0.000 0.000 0.110 89 N C -2.490 172.992 175.510 -0.046 0.000 0.959 89 N CA -0.039 52.912 53.050 -0.164 0.000 2.629 89 N CB 0.359 38.500 38.487 -0.577 0.000 1.472 89 N HN 0.082 nan 8.380 nan 0.000 0.776 90 P HA -0.127 nan 4.420 nan 0.000 0.222 90 P C 0.469 177.823 177.300 0.089 0.000 1.142 90 P CA 1.108 64.224 63.100 0.027 0.000 0.788 90 P CB 0.421 32.121 31.700 0.000 0.000 0.767 91 D N -1.548 118.939 120.400 0.144 0.000 2.347 91 D HA -0.069 4.571 4.640 -0.000 0.000 0.215 91 D C 0.479 176.934 176.300 0.259 0.000 0.976 91 D CA 0.494 54.601 54.000 0.178 0.000 0.884 91 D CB -0.440 40.462 40.800 0.169 0.000 0.915 91 D HN 0.230 nan 8.370 nan 0.000 0.526 92 Y N 0.889 121.212 120.300 0.037 0.000 3.028 92 Y HA 0.096 4.646 4.550 0.000 0.000 0.381 92 Y C 1.666 177.574 175.900 0.012 0.000 1.139 92 Y CA 0.057 58.175 58.100 0.030 0.000 2.013 92 Y CB -0.288 38.202 38.460 0.051 0.000 2.146 92 Y HN -0.195 nan 8.280 nan 0.000 0.412 93 R N 0.415 120.984 120.500 0.114 0.000 2.306 93 R HA 0.372 4.712 4.340 -0.000 0.000 0.183 93 R C 1.643 177.954 176.300 0.018 0.000 0.937 93 R CA 0.732 56.870 56.100 0.064 0.000 1.118 93 R CB -0.165 30.171 30.300 0.060 0.000 1.224 93 R HN 0.188 nan 8.270 nan 0.000 0.597 94 A N 1.494 124.318 122.820 0.006 0.000 2.088 94 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 94 A C 0.352 177.909 177.584 -0.045 0.000 1.420 94 A CA 1.367 53.395 52.037 -0.014 0.000 1.371 94 A CB -0.613 18.379 19.000 -0.013 0.000 0.788 94 A HN 0.454 nan 8.150 nan 0.000 0.575 95 K N -3.718 116.649 120.400 -0.055 0.000 2.503 95 K HA 0.122 4.442 4.320 -0.000 0.000 0.153 95 K C 0.599 177.127 176.600 -0.120 0.000 1.954 95 K CA 0.200 56.427 56.287 -0.100 0.000 1.268 95 K CB -0.460 31.948 32.500 -0.152 0.000 2.075 95 K HN 0.056 nan 8.250 nan 0.000 0.552 96 L N 1.180 122.359 121.223 -0.073 0.000 2.375 96 L HA 0.364 4.704 4.340 -0.000 0.000 0.215 96 L C 2.026 178.900 176.870 0.006 0.000 1.108 96 L CA 1.302 56.100 54.840 -0.070 0.000 0.830 96 L CB 0.106 42.178 42.059 0.022 0.000 0.959 96 L HN 0.270 nan 8.230 nan 0.000 0.457 97 K N 0.271 120.681 120.400 0.017 0.000 2.067 97 K HA 0.052 4.372 4.320 -0.000 0.000 0.203 97 K C -0.604 176.020 176.600 0.041 0.000 1.048 97 K CA 0.958 57.270 56.287 0.041 0.000 0.954 97 K CB -1.292 31.227 32.500 0.031 0.000 0.737 97 K HN 0.050 nan 8.250 nan 0.000 0.444 98 P HA -0.190 nan 4.420 nan 0.000 0.218 98 P C -0.259 177.071 177.300 0.050 0.000 1.152 98 P CA 1.077 64.187 63.100 0.016 0.000 0.857 98 P CB 0.069 31.762 31.700 -0.012 0.000 0.787 99 L N -1.845 119.424 121.223 0.076 0.000 2.343 99 L HA 0.299 4.639 4.340 -0.000 0.000 0.275 99 L C 1.845 178.879 176.870 0.272 0.000 1.056 99 L CA 0.115 55.084 54.840 0.215 0.000 0.804 99 L CB 0.114 42.368 42.059 0.325 0.000 1.203 99 L HN -0.007 nan 8.230 nan 0.000 0.440 100 G N 0.843 109.778 108.800 0.226 0.000 2.807 100 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.207 100 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.207 100 G C 1.142 176.131 174.900 0.149 0.000 1.151 100 G CA -0.093 45.086 45.100 0.132 0.000 0.800 100 G HN 0.513 nan 8.290 nan 0.000 0.523 101 F N -0.090 119.861 119.950 0.002 0.000 2.257 101 F HA -0.079 4.448 4.527 -0.000 0.000 0.302 101 F C 2.050 177.850 175.800 0.000 0.000 1.056 101 F CA 0.834 58.835 58.000 0.001 0.000 1.353 101 F CB 0.003 39.006 39.000 0.005 0.000 1.064 101 F HN 0.189 nan 8.300 nan 0.000 0.520 102 L N -0.488 120.842 121.223 0.178 0.000 2.872 102 L HA 0.198 4.538 4.340 -0.000 0.000 0.245 102 L C -0.103 176.799 176.870 0.054 0.000 1.211 102 L CA 0.186 55.085 54.840 0.099 0.000 1.013 102 L CB -0.292 41.822 42.059 0.090 0.000 1.326 102 L HN -0.101 nan 8.230 nan 0.000 0.525 103 T N 0.330 114.906 114.554 0.038 0.000 2.856 103 T HA 0.358 4.708 4.350 -0.000 0.000 0.283 103 T C -0.337 174.358 174.700 -0.008 0.000 1.008 103 T CA -0.509 61.600 62.100 0.014 0.000 0.997 103 T CB 2.224 71.100 68.868 0.013 0.000 0.992 103 T HN -0.007 nan 8.240 nan 0.000 0.454 104 R N 2.443 122.938 120.500 -0.008 0.000 2.265 104 R HA 0.138 4.478 4.340 -0.000 0.000 0.319 104 R C -0.745 175.544 176.300 -0.019 0.000 1.006 104 R CA -0.551 55.540 56.100 -0.016 0.000 0.880 104 R CB 0.562 30.857 30.300 -0.010 0.000 1.077 104 R HN 0.610 nan 8.270 nan 0.000 0.454 105 D N 3.924 124.307 120.400 -0.028 0.000 2.385 105 D HA 0.034 4.674 4.640 -0.000 0.000 0.260 105 D C 0.659 176.947 176.300 -0.020 0.000 1.326 105 D CA 0.219 54.203 54.000 -0.028 0.000 1.023 105 D CB 0.804 41.580 40.800 -0.039 0.000 1.083 105 D HN 0.599 nan 8.370 nan 0.000 0.517 106 A N 4.582 127.394 122.820 -0.014 0.000 2.225 106 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 106 A C 1.110 178.688 177.584 -0.011 0.000 1.164 106 A CA 0.438 52.469 52.037 -0.010 0.000 0.710 106 A CB 0.004 18.999 19.000 -0.007 0.000 0.780 106 A HN 0.459 nan 8.150 nan 0.000 0.473 107 R N -0.316 120.176 120.500 -0.014 0.000 2.489 107 R HA 0.363 4.703 4.340 -0.000 0.000 0.287 107 R C -0.336 175.956 176.300 -0.013 0.000 1.053 107 R CA 0.441 56.533 56.100 -0.013 0.000 1.036 107 R CB 0.614 30.904 30.300 -0.017 0.000 0.966 107 R HN 0.274 nan 8.270 nan 0.000 0.432 108 V N -1.124 118.784 119.914 -0.010 0.000 3.181 108 V HA 0.346 4.465 4.120 -0.000 0.000 0.308 108 V C -0.131 175.958 176.094 -0.007 0.000 1.214 108 V CA -1.348 60.947 62.300 -0.009 0.000 1.053 108 V CB 1.854 33.673 31.823 -0.007 0.000 1.069 108 V HN 0.386 nan 8.190 nan 0.000 0.441 109 V N 1.918 121.828 119.914 -0.006 0.000 2.416 109 V HA 0.065 4.185 4.120 -0.000 0.000 0.260 109 V C 0.874 176.966 176.094 -0.002 0.000 1.018 109 V CA 0.524 62.821 62.300 -0.004 0.000 1.120 109 V CB -0.496 31.325 31.823 -0.004 0.000 1.081 109 V HN 1.014 nan 8.190 nan 0.000 0.474 110 E N 5.046 125.245 120.200 -0.001 0.000 2.502 110 E HA -0.028 4.322 4.350 -0.000 0.000 0.261 110 E C 0.771 177.373 176.600 0.004 0.000 0.974 110 E CA -0.241 56.159 56.400 0.001 0.000 0.936 110 E CB 0.473 30.175 29.700 0.003 0.000 0.926 110 E HN 0.655 nan 8.360 nan 0.000 0.459 111 R N 3.970 124.471 120.500 0.001 0.000 2.643 111 R HA 0.017 4.357 4.340 -0.000 0.000 0.270 111 R C -0.055 176.250 176.300 0.009 0.000 1.061 111 R CA -0.357 55.744 56.100 0.001 0.000 1.107 111 R CB 0.702 30.997 30.300 -0.009 0.000 0.999 111 R HN 0.349 nan 8.270 nan 0.000 0.460 112 K N 3.683 124.091 120.400 0.013 0.000 2.298 112 K HA 0.102 4.422 4.320 -0.000 0.000 0.280 112 K C -1.035 175.584 176.600 0.032 0.000 1.032 112 K CA 0.202 56.506 56.287 0.029 0.000 0.958 112 K CB 0.700 33.222 32.500 0.035 0.000 0.978 112 K HN 0.586 nan 8.250 nan 0.000 0.472 113 K N 4.698 125.134 120.400 0.060 0.000 2.345 113 K HA 0.154 4.474 4.320 -0.000 0.000 0.255 113 K C -0.499 176.232 176.600 0.219 0.000 0.934 113 K CA -0.864 55.488 56.287 0.108 0.000 0.801 113 K CB 1.363 33.928 32.500 0.108 0.000 1.137 113 K HN 0.564 nan 8.250 nan 0.000 0.424 114 Y N -0.295 119.994 120.300 -0.019 0.000 2.811 114 Y HA 0.073 4.623 4.550 -0.000 0.000 0.334 114 Y C 1.022 176.896 175.900 -0.044 0.000 1.247 114 Y CA 0.366 58.450 58.100 -0.026 0.000 1.526 114 Y CB 0.171 38.620 38.460 -0.019 0.000 1.284 114 Y HN 0.913 nan 8.280 nan 0.000 0.586 115 G N 2.286 111.038 108.800 -0.081 0.000 2.217 115 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.246 115 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.246 115 G C -0.086 174.711 174.900 -0.172 0.000 0.990 115 G CA 0.188 45.164 45.100 -0.207 0.000 0.627 115 G HN 0.602 nan 8.290 nan 0.000 0.522 116 K N -1.064 119.267 120.400 -0.114 0.000 2.349 116 K HA 0.667 4.987 4.320 -0.000 0.000 0.243 116 K C 0.279 176.790 176.600 -0.148 0.000 1.058 116 K CA -0.878 55.315 56.287 -0.157 0.000 0.871 116 K CB 0.817 33.291 32.500 -0.042 0.000 1.337 116 K HN 0.083 nan 8.250 nan 0.000 0.469 117 H N 0.262 119.345 119.070 0.021 0.000 2.654 117 H HA 0.271 4.827 4.556 0.000 0.000 0.264 117 H C 0.168 175.508 175.328 0.019 0.000 0.954 117 H CA 0.583 56.642 56.048 0.020 0.000 1.199 117 H CB 1.013 30.784 29.762 0.014 0.000 1.446 117 H HN 0.377 nan 8.280 nan 0.000 0.516 118 K N -1.031 119.448 120.400 0.131 0.000 2.614 118 K HA 0.391 4.711 4.320 -0.000 0.000 0.190 118 K C 0.206 176.837 176.600 0.051 0.000 1.255 118 K CA 0.599 56.934 56.287 0.081 0.000 1.099 118 K CB 1.912 34.456 32.500 0.073 0.000 1.023 118 K HN 0.110 nan 8.250 nan 0.000 0.576 119 A N 0.556 123.404 122.820 0.046 0.000 3.306 119 A HA -0.138 4.182 4.320 -0.000 0.000 0.204 119 A C 1.227 178.828 177.584 0.028 0.000 0.703 119 A CA 0.650 52.707 52.037 0.032 0.000 2.095 119 A CB -0.674 18.340 19.000 0.024 0.000 0.730 119 A HN 0.199 nan 8.150 nan 0.000 0.615 120 R N -1.517 119.001 120.500 0.029 0.000 2.871 120 R HA 0.232 4.572 4.340 -0.000 0.000 0.176 120 R C 0.834 177.148 176.300 0.024 0.000 0.830 120 R CA -0.087 56.025 56.100 0.021 0.000 1.160 120 R CB 0.282 30.592 30.300 0.017 0.000 1.614 120 R HN 0.340 nan 8.270 nan 0.000 0.596 121 R N 2.582 123.109 120.500 0.046 0.000 2.513 121 R HA 0.073 4.413 4.340 -0.000 0.000 0.333 121 R C -0.841 175.495 176.300 0.062 0.000 0.925 121 R CA 0.292 56.434 56.100 0.070 0.000 1.072 121 R CB 0.318 30.681 30.300 0.104 0.000 0.914 121 R HN 0.141 nan 8.270 nan 0.000 0.408 122 A N 7.232 130.068 122.820 0.025 0.000 2.293 122 A HA 0.536 4.856 4.320 -0.000 0.000 0.302 122 A C -2.033 175.520 177.584 -0.051 0.000 1.119 122 A CA -1.555 50.449 52.037 -0.056 0.000 0.823 122 A CB 0.481 19.449 19.000 -0.053 0.000 1.097 122 A HN 0.611 nan 8.150 nan 0.000 0.491 123 P HA -0.023 nan 4.420 nan 0.000 0.270 123 P C -0.681 176.657 177.300 0.063 0.000 1.221 123 P CA -0.002 63.032 63.100 -0.109 0.000 0.788 123 P CB 0.385 31.966 31.700 -0.198 0.000 0.904 124 Q N 0.782 120.662 119.800 0.132 0.000 2.295 124 Q HA 0.115 4.455 4.340 -0.000 0.000 0.259 124 Q C -0.514 175.580 176.000 0.156 0.000 0.976 124 Q CA -0.409 55.470 55.803 0.126 0.000 0.923 124 Q CB 0.084 28.884 28.738 0.102 0.000 1.185 124 Q HN 0.454 nan 8.270 nan 0.000 0.410 125 Y N 2.936 123.240 120.300 0.005 0.000 2.511 125 Y HA -0.068 4.482 4.550 -0.000 0.000 0.332 125 Y C 0.319 176.220 175.900 0.000 0.000 1.177 125 Y CA 0.206 58.304 58.100 -0.003 0.000 1.422 125 Y CB 0.823 39.280 38.460 -0.006 0.000 1.271 125 Y HN 0.744 nan 8.280 nan 0.000 0.550 126 S N 3.685 119.372 115.700 -0.022 0.000 2.942 126 S HA 0.069 4.539 4.470 -0.000 0.000 0.220 126 S C 1.027 175.429 174.600 -0.331 0.000 0.945 126 S CA 0.230 58.332 58.200 -0.164 0.000 0.851 126 S CB 0.181 63.366 63.200 -0.024 0.000 0.820 126 S HN 0.848 nan 8.310 nan 0.000 0.624 127 K N 0.282 120.558 120.400 -0.207 0.000 6.211 127 K HA -0.234 4.086 4.320 -0.000 0.000 0.464 127 K C 0.489 177.038 176.600 -0.083 0.000 0.365 127 K CA 1.497 57.690 56.287 -0.157 0.000 1.948 127 K CB -1.161 31.136 32.500 -0.338 0.000 0.668 127 K HN 0.395 nan 8.250 nan 0.000 0.711 128 R N 0.000 120.438 120.500 -0.103 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.063 56.100 -0.062 0.000 0.921 128 R CB 0.000 30.260 30.300 -0.067 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535