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 3oi2_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 0.000 176.550 176.600 -0.083 0.000 1.382 2 E CA 0.000 56.401 56.400 0.002 0.000 0.976 2 E CB 0.000 29.710 29.700 0.017 0.000 0.812 3 Q N 0.741 120.541 119.800 0.000 0.000 2.333 3 Q HA 0.469 4.809 4.340 -0.000 0.000 0.267 3 Q C -1.598 174.563 176.000 0.270 0.000 1.012 3 Q CA -0.826 54.966 55.803 -0.019 0.000 0.824 3 Q CB 1.901 30.517 28.738 -0.204 0.000 1.290 3 Q HN 0.169 nan 8.270 nan 0.000 0.449 4 Y N 1.977 122.231 120.300 -0.078 0.000 2.491 4 Y HA 0.262 4.811 4.550 -0.000 0.000 0.334 4 Y C -0.744 175.370 175.900 0.356 0.000 0.969 4 Y CA -1.651 56.452 58.100 0.006 0.000 1.241 4 Y CB 0.022 38.374 38.460 -0.180 0.000 1.105 4 Y HN 0.619 nan 8.280 nan 0.000 0.503 5 Y N 1.715 122.329 120.300 0.524 0.000 2.376 5 Y HA 0.804 5.354 4.550 -0.000 0.000 0.325 5 Y C 0.078 176.137 175.900 0.265 0.000 1.199 5 Y CA -0.655 57.725 58.100 0.466 0.000 1.206 5 Y CB 1.732 40.512 38.460 0.533 0.000 1.229 5 Y HN 0.644 nan 8.280 nan 0.000 0.480 6 G N 2.068 110.354 108.800 -0.856 0.000 2.731 6 G HA2 0.367 4.327 3.960 -0.000 0.000 0.298 6 G HA3 0.367 4.327 3.960 -0.000 0.000 0.298 6 G C -1.589 172.773 174.900 -0.897 0.000 1.424 6 G CA -0.894 43.819 45.100 -0.644 0.000 1.029 6 G HN 0.556 nan 8.290 nan 0.000 0.518 7 T N 1.673 115.969 114.554 -0.429 0.000 2.782 7 T HA 0.502 4.852 4.350 -0.000 0.000 0.298 7 T C 0.835 175.460 174.700 -0.125 0.000 0.944 7 T CA 0.119 62.106 62.100 -0.189 0.000 1.001 7 T CB 0.796 69.679 68.868 0.025 0.000 0.932 7 T HN 0.739 nan 8.240 nan 0.000 0.524 8 G N 2.758 111.480 108.800 -0.129 0.000 2.356 8 G HA2 0.641 4.601 3.960 -0.000 0.000 0.298 8 G HA3 0.641 4.601 3.960 -0.000 0.000 0.298 8 G C -0.470 174.413 174.900 -0.029 0.000 1.145 8 G CA -0.639 44.414 45.100 -0.078 0.000 0.850 8 G HN 0.672 nan 8.290 nan 0.000 0.487 9 R N 1.232 121.721 120.500 -0.018 0.000 2.736 9 R HA 0.487 4.827 4.340 -0.000 0.000 0.250 9 R C -1.699 174.600 176.300 -0.001 0.000 1.098 9 R CA -0.809 55.290 56.100 -0.001 0.000 0.978 9 R CB 1.376 31.681 30.300 0.008 0.000 1.263 9 R HN 0.606 nan 8.270 nan 0.000 0.460 10 R N 3.612 124.113 120.500 0.002 0.000 4.200 10 R HA 0.048 4.388 4.340 -0.000 0.000 0.288 10 R C -1.412 174.889 176.300 0.002 0.000 1.035 10 R CA -0.252 55.849 56.100 0.001 0.000 1.305 10 R CB 0.967 31.264 30.300 -0.004 0.000 1.269 10 R HN 0.882 nan 8.270 nan 0.000 0.508 11 K N 3.071 123.473 120.400 0.003 0.000 3.162 11 K HA -0.172 4.148 4.320 -0.000 0.000 0.268 11 K C -0.842 175.760 176.600 0.005 0.000 1.062 11 K CA 1.605 57.893 56.287 0.002 0.000 0.769 11 K CB -0.565 31.935 32.500 -0.001 0.000 1.274 11 K HN 0.795 nan 8.250 nan 0.000 0.478 12 E N -3.090 117.114 120.200 0.007 0.000 2.313 12 E HA -0.215 4.135 4.350 -0.000 0.000 0.190 12 E C -0.794 175.814 176.600 0.014 0.000 1.406 12 E CA 1.283 57.689 56.400 0.011 0.000 0.668 12 E CB -1.644 28.062 29.700 0.010 0.000 1.135 12 E HN 0.742 nan 8.360 nan 0.000 0.375 13 A N 0.241 123.070 122.820 0.015 0.000 2.538 13 A HA 0.475 4.795 4.320 -0.000 0.000 0.293 13 A C -0.565 177.029 177.584 0.018 0.000 1.065 13 A CA -0.492 51.557 52.037 0.020 0.000 0.936 13 A CB 1.087 20.097 19.000 0.017 0.000 1.481 13 A HN 0.066 nan 8.150 nan 0.000 0.394 14 V N 1.509 121.436 119.914 0.021 0.000 2.435 14 V HA 0.792 4.912 4.120 -0.000 0.000 0.290 14 V C 0.536 176.636 176.094 0.011 0.000 1.030 14 V CA 0.011 62.322 62.300 0.018 0.000 0.881 14 V CB 1.595 33.435 31.823 0.028 0.000 0.983 14 V HN 1.411 nan 8.190 nan 0.000 0.445 15 A N 5.325 128.139 122.820 -0.009 0.000 2.291 15 A HA 0.676 4.996 4.320 -0.000 0.000 0.311 15 A C -0.057 177.479 177.584 -0.080 0.000 1.224 15 A CA -0.765 51.249 52.037 -0.038 0.000 0.821 15 A CB 0.638 19.619 19.000 -0.032 0.000 1.172 15 A HN 0.828 nan 8.150 nan 0.000 0.494 16 R N 2.100 122.549 120.500 -0.086 0.000 2.248 16 R HA 0.392 4.732 4.340 -0.000 0.000 0.337 16 R C -0.932 175.156 176.300 -0.353 0.000 1.106 16 R CA -0.206 55.852 56.100 -0.069 0.000 0.959 16 R CB 0.845 31.123 30.300 -0.036 0.000 1.075 16 R HN 0.439 nan 8.270 nan 0.000 0.480 17 V N 5.344 125.015 119.914 -0.404 0.000 2.394 17 V HA 0.402 4.522 4.120 -0.000 0.000 0.282 17 V C -0.056 175.961 176.094 -0.129 0.000 1.031 17 V CA -0.325 61.790 62.300 -0.308 0.000 0.881 17 V CB 0.832 32.520 31.823 -0.224 0.000 0.982 17 V HN 0.552 nan 8.190 nan 0.000 0.451 18 F N 4.355 124.411 119.950 0.177 0.000 2.575 18 F HA 0.712 5.239 4.527 -0.000 0.000 0.330 18 F C -0.112 175.768 175.800 0.133 0.000 1.056 18 F CA -1.177 56.961 58.000 0.231 0.000 0.964 18 F CB 2.025 41.209 39.000 0.305 0.000 1.258 18 F HN 0.168 nan 8.300 nan 0.000 0.484 19 L N 2.489 123.901 121.223 0.315 0.000 2.573 19 L HA 0.402 4.742 4.340 -0.000 0.000 0.260 19 L C -1.085 175.711 176.870 -0.123 0.000 0.997 19 L CA -0.550 54.372 54.840 0.137 0.000 0.890 19 L CB 1.663 43.829 42.059 0.178 0.000 1.179 19 L HN 0.495 nan 8.230 nan 0.000 0.439 20 R N 3.163 123.609 120.500 -0.090 0.000 2.207 20 R HA 0.414 4.754 4.340 -0.000 0.000 0.334 20 R C -2.461 173.679 176.300 -0.266 0.000 1.013 20 R CA -1.711 54.257 56.100 -0.220 0.000 0.858 20 R CB 0.718 30.939 30.300 -0.132 0.000 1.094 20 R HN 0.129 nan 8.270 nan 0.000 0.457 21 P HA 0.100 nan 4.420 nan 0.000 0.264 21 P C 0.143 177.280 177.300 -0.271 0.000 1.183 21 P CA 0.498 63.333 63.100 -0.442 0.000 0.763 21 P CB 1.083 32.525 31.700 -0.431 0.000 0.807 22 G N 2.559 111.213 108.800 -0.244 0.000 2.492 22 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.065 22 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.065 22 G C 0.252 175.079 174.900 -0.122 0.000 0.956 22 G CA -0.206 44.802 45.100 -0.154 0.000 1.223 22 G HN 0.454 nan 8.290 nan 0.000 0.511 23 N N -0.100 118.551 118.700 -0.081 0.000 2.024 23 N HA 0.418 5.158 4.740 -0.000 0.000 0.207 23 N C 1.529 177.013 175.510 -0.043 0.000 1.076 23 N CA 1.115 54.134 53.050 -0.053 0.000 1.022 23 N CB 0.089 38.558 38.487 -0.030 0.000 1.266 23 N HN 0.804 nan 8.380 nan 0.000 0.508 24 G N -0.859 107.930 108.800 -0.020 0.000 2.686 24 G HA2 0.004 3.964 3.960 -0.000 0.000 0.158 24 G HA3 0.004 3.964 3.960 -0.000 0.000 0.158 24 G C -0.724 174.175 174.900 -0.002 0.000 1.438 24 G CA -0.366 44.730 45.100 -0.006 0.000 0.781 24 G HN 0.357 nan 8.290 nan 0.000 1.041 25 K N 0.877 121.282 120.400 0.009 0.000 2.611 25 K HA 0.273 4.593 4.320 -0.000 0.000 0.280 25 K C -0.746 175.867 176.600 0.022 0.000 0.964 25 K CA 0.242 56.545 56.287 0.027 0.000 1.029 25 K CB 0.914 33.438 32.500 0.038 0.000 0.862 25 K HN -0.001 nan 8.250 nan 0.000 0.501 26 V N 1.661 121.595 119.914 0.035 0.000 2.841 26 V HA 0.398 4.518 4.120 -0.000 0.000 0.310 26 V C -0.719 175.446 176.094 0.118 0.000 1.090 26 V CA -0.873 61.435 62.300 0.013 0.000 0.930 26 V CB 2.463 34.145 31.823 -0.236 0.000 1.014 26 V HN 1.019 nan 8.190 nan 0.000 0.425 27 T N 2.525 117.124 114.554 0.076 0.000 2.912 27 T HA 0.700 5.050 4.350 -0.000 0.000 0.299 27 T C -1.115 173.484 174.700 -0.168 0.000 1.052 27 T CA -0.521 61.586 62.100 0.012 0.000 0.996 27 T CB 2.013 70.935 68.868 0.090 0.000 1.070 27 T HN 0.410 nan 8.240 nan 0.000 0.465 28 V N 3.163 122.918 119.914 -0.266 0.000 2.482 28 V HA 0.397 4.517 4.120 -0.000 0.000 0.295 28 V C -0.436 175.298 176.094 -0.599 0.000 1.026 28 V CA -1.206 60.831 62.300 -0.437 0.000 0.856 28 V CB 1.298 32.838 31.823 -0.472 0.000 1.001 28 V HN 1.008 nan 8.190 nan 0.000 0.424 29 N N 3.852 122.260 118.700 -0.487 0.000 2.637 29 N HA -0.172 4.567 4.740 -0.000 0.000 0.287 29 N C 1.104 176.437 175.510 -0.295 0.000 1.130 29 N CA 1.478 54.306 53.050 -0.370 0.000 0.764 29 N CB -0.551 37.697 38.487 -0.398 0.000 0.935 29 N HN 1.555 nan 8.380 nan 0.000 0.558 30 G N 0.016 108.738 108.800 -0.131 0.000 2.341 30 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.292 30 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.292 30 G C -0.162 174.681 174.900 -0.094 0.000 1.021 30 G CA 0.881 45.949 45.100 -0.053 0.000 0.905 30 G HN 0.750 nan 8.290 nan 0.000 0.508 31 Q N -0.857 118.856 119.800 -0.145 0.000 2.438 31 Q HA 0.169 4.509 4.340 -0.000 0.000 0.272 31 Q C -0.759 175.186 176.000 -0.092 0.000 0.994 31 Q CA -0.950 54.784 55.803 -0.116 0.000 0.887 31 Q CB 1.528 30.179 28.738 -0.145 0.000 1.432 31 Q HN 0.319 nan 8.270 nan 0.000 0.392 32 D N 1.089 121.476 120.400 -0.021 0.000 2.515 32 D HA -0.117 4.523 4.640 -0.000 0.000 0.230 32 D C 0.536 176.843 176.300 0.011 0.000 1.181 32 D CA 0.650 54.666 54.000 0.025 0.000 0.875 32 D CB 0.552 41.375 40.800 0.037 0.000 1.213 32 D HN 0.468 nan 8.370 nan 0.000 0.478 33 F N 3.657 123.570 119.950 -0.062 0.000 2.084 33 F HA -0.155 4.372 4.527 -0.000 0.000 0.296 33 F C 1.820 177.611 175.800 -0.015 0.000 1.111 33 F CA 1.418 59.373 58.000 -0.075 0.000 1.224 33 F CB -0.203 38.804 39.000 0.013 0.000 0.991 33 F HN 0.364 nan 8.300 nan 0.000 0.471 34 N N -0.069 118.613 118.700 -0.029 0.000 2.459 34 N HA -0.107 4.633 4.740 -0.000 0.000 0.181 34 N C 1.670 177.125 175.510 -0.091 0.000 1.046 34 N CA 1.006 53.997 53.050 -0.097 0.000 0.904 34 N CB -0.206 38.335 38.487 0.089 0.000 0.964 34 N HN 0.549 nan 8.380 nan 0.000 0.444 35 E N -0.813 119.348 120.200 -0.064 0.000 2.216 35 E HA -0.102 4.247 4.350 -0.000 0.000 0.192 35 E C 1.261 177.835 176.600 -0.045 0.000 0.973 35 E CA 0.216 56.595 56.400 -0.036 0.000 0.851 35 E CB 0.037 29.735 29.700 -0.003 0.000 0.804 35 E HN 0.408 nan 8.360 nan 0.000 0.477 36 Y N 0.116 120.257 120.300 -0.265 0.000 2.220 36 Y HA -0.006 4.544 4.550 -0.000 0.000 0.291 36 Y C 0.618 176.372 175.900 -0.244 0.000 1.129 36 Y CA 1.176 59.080 58.100 -0.327 0.000 1.161 36 Y CB 0.073 38.206 38.460 -0.545 0.000 0.997 36 Y HN -0.069 nan 8.280 nan 0.000 0.522 37 F N 1.959 121.739 119.950 -0.282 0.000 2.894 37 F HA 0.215 4.742 4.527 -0.000 0.000 0.310 37 F C 0.568 176.205 175.800 -0.272 0.000 1.204 37 F CA -0.558 57.218 58.000 -0.372 0.000 1.290 37 F CB -0.325 38.395 39.000 -0.467 0.000 1.317 37 F HN 0.032 nan 8.300 nan 0.000 0.545 38 Q N 0.090 119.855 119.800 -0.058 0.000 2.227 38 Q HA 0.435 4.775 4.340 -0.000 0.000 0.245 38 Q C 1.201 177.173 176.000 -0.047 0.000 0.926 38 Q CA 0.601 56.375 55.803 -0.049 0.000 0.895 38 Q CB 1.598 30.309 28.738 -0.045 0.000 1.230 38 Q HN 0.655 nan 8.270 nan 0.000 0.450 39 G N 2.445 111.224 108.800 -0.035 0.000 2.212 39 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.266 39 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.266 39 G C -0.086 174.790 174.900 -0.040 0.000 0.978 39 G CA 0.447 45.527 45.100 -0.033 0.000 0.632 39 G HN 0.509 nan 8.290 nan 0.000 0.537 40 L N 1.366 122.558 121.223 -0.051 0.000 2.257 40 L HA 0.416 4.756 4.340 -0.000 0.000 0.290 40 L C 1.571 178.408 176.870 -0.055 0.000 1.044 40 L CA -0.903 53.896 54.840 -0.067 0.000 0.810 40 L CB 1.654 43.646 42.059 -0.111 0.000 1.193 40 L HN -0.063 nan 8.230 nan 0.000 0.425 41 V N 2.286 122.176 119.914 -0.041 0.000 3.623 41 V HA -0.017 4.103 4.120 -0.000 0.000 0.271 41 V C 2.083 178.162 176.094 -0.025 0.000 1.248 41 V CA 0.723 63.009 62.300 -0.022 0.000 1.156 41 V CB -0.632 31.183 31.823 -0.012 0.000 0.870 41 V HN 0.792 nan 8.190 nan 0.000 0.453 42 R N 0.609 121.076 120.500 -0.054 0.000 2.246 42 R HA 0.118 4.458 4.340 -0.000 0.000 0.199 42 R C 2.284 178.534 176.300 -0.083 0.000 0.984 42 R CA 0.899 56.961 56.100 -0.063 0.000 1.015 42 R CB -0.154 30.095 30.300 -0.085 0.000 0.930 42 R HN 0.450 nan 8.270 nan 0.000 0.475 43 A N 0.899 123.651 122.820 -0.114 0.000 1.896 43 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 43 A C 1.941 179.566 177.584 0.068 0.000 1.206 43 A CA 2.180 54.129 52.037 -0.146 0.000 0.647 43 A CB -0.961 17.959 19.000 -0.132 0.000 0.828 43 A HN 0.305 nan 8.150 nan 0.000 0.455 44 V N -3.158 116.826 119.914 0.118 0.000 3.592 44 V HA 0.383 4.503 4.120 -0.000 0.000 0.272 44 V C 1.952 178.118 176.094 0.119 0.000 1.228 44 V CA 1.111 63.534 62.300 0.205 0.000 1.173 44 V CB -1.243 30.677 31.823 0.162 0.000 0.873 44 V HN 0.571 nan 8.190 nan 0.000 0.476 45 A N 0.595 123.455 122.820 0.066 0.000 1.970 45 A HA 0.342 4.662 4.320 -0.000 0.000 0.216 45 A C 2.430 180.020 177.584 0.011 0.000 1.170 45 A CA 1.398 53.455 52.037 0.034 0.000 0.645 45 A CB -0.580 18.425 19.000 0.009 0.000 0.816 45 A HN 0.875 nan 8.150 nan 0.000 0.447 46 A N -0.165 122.671 122.820 0.026 0.000 1.908 46 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 46 A C 1.382 178.915 177.584 -0.086 0.000 1.181 46 A CA 1.294 53.320 52.037 -0.018 0.000 0.627 46 A CB -0.546 18.496 19.000 0.069 0.000 0.818 46 A HN 0.394 nan 8.150 nan 0.000 0.445 47 L N 0.375 121.569 121.223 -0.048 0.000 2.873 47 L HA 0.110 4.450 4.340 -0.000 0.000 0.252 47 L C 1.487 178.302 176.870 -0.091 0.000 1.266 47 L CA 0.666 55.438 54.840 -0.113 0.000 1.111 47 L CB -0.505 41.475 42.059 -0.131 0.000 1.440 47 L HN 0.355 nan 8.230 nan 0.000 0.427 48 E N 0.480 120.599 120.200 -0.134 0.000 2.250 48 E HA 0.013 4.363 4.350 -0.000 0.000 0.192 48 E C -0.689 175.848 176.600 -0.104 0.000 0.986 48 E CA 0.389 56.752 56.400 -0.063 0.000 0.849 48 E CB -0.370 29.348 29.700 0.030 0.000 0.797 48 E HN 0.272 nan 8.360 nan 0.000 0.482 49 P HA -0.060 nan 4.420 nan 0.000 0.224 49 P C 1.413 178.677 177.300 -0.059 0.000 1.157 49 P CA 0.697 63.599 63.100 -0.330 0.000 0.799 49 P CB 0.174 31.450 31.700 -0.706 0.000 0.809 50 L N -0.361 120.800 121.223 -0.103 0.000 2.131 50 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 50 L C 2.425 179.318 176.870 0.039 0.000 1.092 50 L CA 1.493 56.306 54.840 -0.046 0.000 0.759 50 L CB -0.400 41.617 42.059 -0.070 0.000 0.903 50 L HN -0.051 nan 8.230 nan 0.000 0.435 51 R N -0.774 119.755 120.500 0.048 0.000 2.317 51 R HA 0.152 4.492 4.340 -0.000 0.000 0.208 51 R C 1.332 177.696 176.300 0.107 0.000 0.914 51 R CA 0.480 56.626 56.100 0.077 0.000 1.060 51 R CB 0.167 30.506 30.300 0.064 0.000 1.015 51 R HN 0.165 nan 8.270 nan 0.000 0.498 52 A N 0.423 123.329 122.820 0.145 0.000 2.503 52 A HA 0.143 4.463 4.320 -0.000 0.000 0.263 52 A C 1.403 179.076 177.584 0.148 0.000 1.258 52 A CA -0.168 51.969 52.037 0.166 0.000 0.936 52 A CB 0.383 19.558 19.000 0.291 0.000 1.070 52 A HN 0.155 nan 8.150 nan 0.000 0.522 53 V N -5.199 114.817 119.914 0.169 0.000 3.539 53 V HA 0.238 4.357 4.120 -0.000 0.000 0.262 53 V C 0.553 176.813 176.094 0.277 0.000 1.381 53 V CA 0.721 63.173 62.300 0.254 0.000 1.060 53 V CB 0.104 32.179 31.823 0.420 0.000 0.842 53 V HN 0.285 nan 8.190 nan 0.000 0.445 54 D N 0.693 121.172 120.400 0.132 0.000 2.139 54 D HA -0.151 4.489 4.640 -0.000 0.000 0.166 54 D C 0.874 177.270 176.300 0.160 0.000 1.145 54 D CA 1.500 55.579 54.000 0.132 0.000 1.097 54 D CB -1.520 39.363 40.800 0.139 0.000 1.164 54 D HN 0.915 nan 8.370 nan 0.000 0.513 55 A N 0.845 123.789 122.820 0.207 0.000 3.158 55 A HA 0.599 4.919 4.320 -0.000 0.000 0.319 55 A C 1.154 178.913 177.584 0.291 0.000 1.204 55 A CA -0.321 51.891 52.037 0.291 0.000 0.992 55 A CB -0.073 19.219 19.000 0.487 0.000 1.110 55 A HN 0.244 nan 8.150 nan 0.000 0.519 56 L N 0.681 122.006 121.223 0.169 0.000 2.357 56 L HA 0.301 4.641 4.340 -0.000 0.000 0.211 56 L C 1.748 178.678 176.870 0.101 0.000 1.075 56 L CA 1.173 56.086 54.840 0.120 0.000 0.830 56 L CB 0.337 42.429 42.059 0.055 0.000 0.996 56 L HN 0.533 nan 8.230 nan 0.000 0.467 57 G N -0.607 108.233 108.800 0.068 0.000 3.440 57 G HA2 0.112 4.071 3.960 -0.000 0.000 0.263 57 G HA3 0.112 4.071 3.960 -0.000 0.000 0.263 57 G C 0.969 175.836 174.900 -0.054 0.000 1.236 57 G CA -0.293 44.814 45.100 0.011 0.000 0.927 57 G HN 0.272 nan 8.290 nan 0.000 0.530 58 R N -0.807 119.636 120.500 -0.094 0.000 2.531 58 R HA 0.251 4.591 4.340 -0.000 0.000 0.316 58 R C -0.820 175.018 176.300 -0.770 0.000 0.955 58 R CA -0.114 55.730 56.100 -0.426 0.000 1.120 58 R CB 0.738 30.706 30.300 -0.554 0.000 1.361 58 R HN 0.264 nan 8.270 nan 0.000 0.534 59 F N 1.107 121.005 119.950 -0.087 0.000 2.771 59 F HA 0.251 4.778 4.527 -0.000 0.000 0.365 59 F C -0.532 175.216 175.800 -0.088 0.000 1.169 59 F CA -1.221 56.712 58.000 -0.112 0.000 1.093 59 F CB 1.338 40.280 39.000 -0.096 0.000 1.363 59 F HN -0.254 nan 8.300 nan 0.000 0.496 60 D N 3.385 123.799 120.400 0.024 0.000 2.385 60 D HA 0.191 4.831 4.640 -0.000 0.000 0.260 60 D C 0.318 176.667 176.300 0.083 0.000 1.326 60 D CA 0.305 54.323 54.000 0.029 0.000 1.023 60 D CB 0.869 41.667 40.800 -0.004 0.000 1.083 60 D HN 0.476 nan 8.370 nan 0.000 0.517 61 A N 3.395 126.257 122.820 0.069 0.000 2.451 61 A HA 0.118 4.438 4.320 -0.000 0.000 0.266 61 A C -0.554 177.114 177.584 0.140 0.000 1.119 61 A CA -0.291 51.794 52.037 0.080 0.000 0.786 61 A CB -0.010 18.972 19.000 -0.030 0.000 1.061 61 A HN 0.513 nan 8.150 nan 0.000 0.503 62 Y N 3.695 124.058 120.300 0.106 0.000 2.356 62 Y HA 0.594 5.144 4.550 -0.000 0.000 0.334 62 Y C -0.994 174.914 175.900 0.014 0.000 0.958 62 Y CA -0.964 57.203 58.100 0.113 0.000 1.196 62 Y CB 0.700 39.300 38.460 0.233 0.000 1.137 62 Y HN 0.541 nan 8.280 nan 0.000 0.485 63 I N 4.653 124.887 120.570 -0.560 0.000 2.569 63 I HA 0.414 4.584 4.170 -0.000 0.000 0.296 63 I C -0.323 175.411 176.117 -0.638 0.000 1.028 63 I CA -0.463 60.539 61.300 -0.498 0.000 1.082 63 I CB 2.386 40.263 38.000 -0.204 0.000 1.264 63 I HN 0.508 nan 8.210 nan 0.000 0.429 64 T N 4.804 119.083 114.554 -0.458 0.000 3.241 64 T HA 0.331 4.681 4.350 -0.000 0.000 0.387 64 T C -0.340 174.268 174.700 -0.152 0.000 1.451 64 T CA -0.255 61.663 62.100 -0.304 0.000 1.363 64 T CB 0.627 69.382 68.868 -0.189 0.000 1.074 64 T HN 0.371 nan 8.240 nan 0.000 0.598 65 V N 2.829 122.679 119.914 -0.107 0.000 3.083 65 V HA 0.682 4.802 4.120 -0.000 0.000 0.306 65 V C -0.023 176.071 176.094 -0.001 0.000 1.077 65 V CA -0.398 61.892 62.300 -0.016 0.000 1.073 65 V CB 1.412 33.278 31.823 0.072 0.000 1.081 65 V HN 0.773 nan 8.190 nan 0.000 0.474 66 R N 2.348 122.863 120.500 0.026 0.000 2.867 66 R HA 0.523 4.863 4.340 -0.000 0.000 0.288 66 R C -0.597 175.726 176.300 0.038 0.000 1.360 66 R CA 0.375 56.493 56.100 0.030 0.000 1.042 66 R CB 0.973 31.282 30.300 0.015 0.000 1.287 66 R HN 1.496 nan 8.270 nan 0.000 0.404 67 G N 1.083 109.913 108.800 0.051 0.000 2.484 67 G HA2 0.345 4.305 3.960 -0.000 0.000 0.685 67 G HA3 0.345 4.305 3.960 -0.000 0.000 0.685 67 G C 0.181 175.105 174.900 0.040 0.000 1.294 67 G CA -0.346 44.778 45.100 0.041 0.000 0.879 67 G HN 1.217 nan 8.290 nan 0.000 0.646 68 G N -0.519 108.299 108.800 0.030 0.000 2.754 68 G HA2 0.543 4.503 3.960 -0.000 0.000 0.241 68 G HA3 0.543 4.503 3.960 -0.000 0.000 0.241 68 G C 1.114 176.025 174.900 0.019 0.000 1.281 68 G CA 1.215 46.328 45.100 0.021 0.000 0.971 68 G HN 2.800 nan 8.290 nan 0.000 0.569 69 G N -1.199 107.609 108.800 0.013 0.000 2.680 69 G HA2 0.644 4.604 3.960 -0.000 0.000 0.290 69 G HA3 0.644 4.604 3.960 -0.000 0.000 0.290 69 G C 0.203 175.103 174.900 -0.000 0.000 1.355 69 G CA 0.593 45.695 45.100 0.003 0.000 0.903 69 G HN 0.890 nan 8.290 nan 0.000 0.474 70 K N -0.346 120.042 120.400 -0.019 0.000 2.519 70 K HA -0.010 4.310 4.320 -0.000 0.000 0.196 70 K C 1.870 178.388 176.600 -0.136 0.000 1.041 70 K CA 1.620 57.882 56.287 -0.041 0.000 0.954 70 K CB 0.109 32.557 32.500 -0.086 0.000 0.774 70 K HN 0.324 nan 8.250 nan 0.000 0.480 71 S N -2.158 113.477 115.700 -0.109 0.000 2.526 71 S HA 0.178 4.648 4.470 -0.000 0.000 0.220 71 S C 1.553 176.095 174.600 -0.096 0.000 1.017 71 S CA 0.196 58.314 58.200 -0.137 0.000 0.930 71 S CB 0.404 63.541 63.200 -0.104 0.000 0.856 71 S HN 0.419 nan 8.310 nan 0.000 0.497 72 G N 0.784 109.550 108.800 -0.056 0.000 2.603 72 G HA2 0.026 3.986 3.960 -0.000 0.000 0.214 72 G HA3 0.026 3.986 3.960 -0.000 0.000 0.214 72 G C 1.335 176.221 174.900 -0.024 0.000 1.140 72 G CA 0.154 45.235 45.100 -0.032 0.000 0.800 72 G HN 0.513 nan 8.290 nan 0.000 0.533 73 Q N 0.025 119.817 119.800 -0.014 0.000 1.994 73 Q HA 0.061 4.401 4.340 -0.000 0.000 0.198 73 Q C 2.502 178.489 176.000 -0.022 0.000 0.976 73 Q CA 0.879 56.698 55.803 0.027 0.000 0.828 73 Q CB -0.214 28.605 28.738 0.135 0.000 0.894 73 Q HN 0.441 nan 8.270 nan 0.000 0.432 74 I N 1.530 122.009 120.570 -0.152 0.000 2.399 74 I HA -0.308 3.862 4.170 -0.000 0.000 0.254 74 I C 1.582 177.635 176.117 -0.107 0.000 1.146 74 I CA 0.904 62.071 61.300 -0.222 0.000 1.412 74 I CB -0.381 37.367 38.000 -0.421 0.000 1.076 74 I HN 0.229 nan 8.210 nan 0.000 0.432 75 D N 1.124 121.477 120.400 -0.080 0.000 2.075 75 D HA -0.114 4.526 4.640 -0.000 0.000 0.196 75 D C 2.324 178.600 176.300 -0.039 0.000 0.985 75 D CA 1.641 55.611 54.000 -0.050 0.000 0.834 75 D CB -0.253 40.526 40.800 -0.034 0.000 0.987 75 D HN 0.301 nan 8.370 nan 0.000 0.452 76 A N 1.402 124.206 122.820 -0.028 0.000 1.903 76 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 76 A C 2.436 179.995 177.584 -0.042 0.000 1.191 76 A CA 1.480 53.501 52.037 -0.026 0.000 0.638 76 A CB -1.042 17.951 19.000 -0.012 0.000 0.823 76 A HN 0.270 nan 8.150 nan 0.000 0.451 77 I N -0.720 119.834 120.570 -0.028 0.000 2.194 77 I HA -0.297 3.873 4.170 -0.000 0.000 0.246 77 I C 2.532 178.603 176.117 -0.077 0.000 1.093 77 I CA 2.009 63.291 61.300 -0.029 0.000 1.355 77 I CB -0.344 37.689 38.000 0.055 0.000 1.046 77 I HN 0.390 nan 8.210 nan 0.000 0.413 78 K N 0.932 121.280 120.400 -0.088 0.000 2.283 78 K HA -0.150 4.170 4.320 -0.000 0.000 0.202 78 K C 2.144 178.643 176.600 -0.168 0.000 1.048 78 K CA 0.792 56.985 56.287 -0.158 0.000 0.948 78 K CB 0.116 32.527 32.500 -0.148 0.000 0.742 78 K HN 0.278 nan 8.250 nan 0.000 0.458 79 L N -0.039 121.126 121.223 -0.097 0.000 2.162 79 L HA 0.030 4.370 4.340 -0.000 0.000 0.205 79 L C 1.897 178.709 176.870 -0.096 0.000 1.086 79 L CA 1.962 56.760 54.840 -0.070 0.000 0.778 79 L CB -0.957 41.081 42.059 -0.036 0.000 0.928 79 L HN 0.288 nan 8.230 nan 0.000 0.446 80 G N -0.114 108.615 108.800 -0.120 0.000 2.551 80 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.216 80 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.216 80 G C 1.448 176.244 174.900 -0.172 0.000 1.137 80 G CA 0.046 45.045 45.100 -0.168 0.000 0.798 80 G HN 0.303 nan 8.290 nan 0.000 0.536 81 I N 1.211 121.684 120.570 -0.160 0.000 2.928 81 I HA 0.084 4.254 4.170 -0.000 0.000 0.266 81 I C 2.648 178.657 176.117 -0.179 0.000 1.234 81 I CA 0.880 62.077 61.300 -0.172 0.000 1.483 81 I CB -0.395 37.493 38.000 -0.187 0.000 1.097 81 I HN 0.238 nan 8.210 nan 0.000 0.455 82 A N 0.292 123.014 122.820 -0.163 0.000 2.220 82 A HA 0.023 4.343 4.320 -0.000 0.000 0.211 82 A C 2.377 179.933 177.584 -0.046 0.000 1.176 82 A CA 0.132 52.102 52.037 -0.112 0.000 0.834 82 A CB -0.139 18.794 19.000 -0.110 0.000 0.868 82 A HN 0.287 nan 8.150 nan 0.000 0.488 83 R N -0.836 119.624 120.500 -0.068 0.000 2.254 83 R HA 0.264 4.604 4.340 -0.000 0.000 0.193 83 R C 1.811 178.085 176.300 -0.043 0.000 0.929 83 R CA 1.017 57.089 56.100 -0.047 0.000 1.038 83 R CB -0.064 30.199 30.300 -0.062 0.000 1.009 83 R HN 0.318 nan 8.270 nan 0.000 0.512 84 A N 0.958 123.742 122.820 -0.061 0.000 2.119 84 A HA -0.000 4.320 4.320 -0.000 0.000 0.216 84 A C 1.634 179.245 177.584 0.045 0.000 1.152 84 A CA 0.641 52.687 52.037 0.016 0.000 0.708 84 A CB -0.060 18.946 19.000 0.010 0.000 0.805 84 A HN 0.376 nan 8.150 nan 0.000 0.460 85 L N -3.728 117.467 121.223 -0.048 0.000 2.640 85 L HA 0.410 4.750 4.340 -0.000 0.000 0.230 85 L C 1.240 178.086 176.870 -0.040 0.000 1.123 85 L CA 0.583 55.361 54.840 -0.103 0.000 0.900 85 L CB -0.051 41.866 42.059 -0.236 0.000 1.146 85 L HN -0.056 nan 8.230 nan 0.000 0.484 86 V N -0.981 118.934 119.914 0.001 0.000 3.590 86 V HA 0.083 4.203 4.120 -0.000 0.000 0.265 86 V C 2.076 178.167 176.094 -0.005 0.000 1.239 86 V CA 1.003 63.322 62.300 0.030 0.000 1.117 86 V CB 0.604 32.450 31.823 0.038 0.000 0.818 86 V HN 0.694 nan 8.190 nan 0.000 0.451 87 Q N -0.536 119.244 119.800 -0.033 0.000 1.967 87 Q HA -0.081 4.259 4.340 -0.000 0.000 0.196 87 Q C 1.564 177.437 176.000 -0.212 0.000 0.978 87 Q CA 1.622 57.347 55.803 -0.129 0.000 0.833 87 Q CB -0.193 28.452 28.738 -0.154 0.000 0.898 87 Q HN 0.701 nan 8.270 nan 0.000 0.446 88 Y N 0.875 121.032 120.300 -0.238 0.000 2.665 88 Y HA 0.034 4.584 4.550 -0.000 0.000 0.320 88 Y C -0.243 175.540 175.900 -0.195 0.000 1.204 88 Y CA 0.300 58.198 58.100 -0.336 0.000 1.315 88 Y CB 0.129 38.083 38.460 -0.845 0.000 1.033 88 Y HN 0.053 nan 8.280 nan 0.000 0.509 89 N N -0.059 118.626 118.700 -0.024 0.000 2.572 89 N HA 0.110 4.850 4.740 -0.000 0.000 0.287 89 N C -2.476 173.080 175.510 0.078 0.000 1.136 89 N CA -0.980 52.075 53.050 0.007 0.000 0.900 89 N CB 2.104 40.494 38.487 -0.162 0.000 1.484 89 N HN -0.104 nan 8.380 nan 0.000 0.526 90 P HA 0.039 nan 4.420 nan 0.000 0.230 90 P C 0.330 177.700 177.300 0.116 0.000 1.168 90 P CA 0.848 63.994 63.100 0.076 0.000 0.793 90 P CB 0.883 32.610 31.700 0.044 0.000 0.851 91 D N -0.842 119.671 120.400 0.188 0.000 2.234 91 D HA -0.072 4.568 4.640 -0.000 0.000 0.205 91 D C 0.378 176.759 176.300 0.134 0.000 0.962 91 D CA 0.836 54.927 54.000 0.151 0.000 0.855 91 D CB -0.206 40.684 40.800 0.150 0.000 0.951 91 D HN 0.234 nan 8.370 nan 0.000 0.500 92 Y N 0.857 121.177 120.300 0.033 0.000 3.040 92 Y HA 0.098 4.648 4.550 -0.000 0.000 0.392 92 Y C 1.676 177.593 175.900 0.028 0.000 1.105 92 Y CA -0.004 58.117 58.100 0.035 0.000 1.950 92 Y CB -0.174 38.310 38.460 0.039 0.000 2.014 92 Y HN -0.194 nan 8.280 nan 0.000 0.433 93 R N 0.406 120.970 120.500 0.108 0.000 2.344 93 R HA 0.354 4.694 4.340 -0.000 0.000 0.209 93 R C 1.303 177.624 176.300 0.034 0.000 0.886 93 R CA 0.743 56.884 56.100 0.069 0.000 1.040 93 R CB 0.077 30.407 30.300 0.050 0.000 1.114 93 R HN 0.146 nan 8.270 nan 0.000 0.547 94 A N 0.993 123.817 122.820 0.006 0.000 2.411 94 A HA 0.169 4.489 4.320 -0.000 0.000 0.251 94 A C 0.711 178.281 177.584 -0.023 0.000 1.317 94 A CA 0.181 52.207 52.037 -0.017 0.000 0.904 94 A CB -0.195 18.784 19.000 -0.036 0.000 0.993 94 A HN 0.360 nan 8.150 nan 0.000 0.504 95 K N -2.411 117.995 120.400 0.011 0.000 2.464 95 K HA 0.327 4.646 4.320 -0.000 0.000 0.206 95 K C 0.818 177.456 176.600 0.062 0.000 1.186 95 K CA 0.164 56.468 56.287 0.027 0.000 0.990 95 K CB -0.297 32.247 32.500 0.074 0.000 1.003 95 K HN 0.091 nan 8.250 nan 0.000 0.562 96 L N 0.400 121.673 121.223 0.083 0.000 2.416 96 L HA 0.341 4.681 4.340 -0.000 0.000 0.216 96 L C 1.812 178.708 176.870 0.042 0.000 1.098 96 L CA 1.293 56.201 54.840 0.114 0.000 0.840 96 L CB 0.196 42.323 42.059 0.114 0.000 0.981 96 L HN 0.224 nan 8.230 nan 0.000 0.462 97 K N -0.380 120.023 120.400 0.005 0.000 2.266 97 K HA 0.229 4.549 4.320 -0.000 0.000 0.209 97 K C -0.713 175.856 176.600 -0.052 0.000 1.065 97 K CA 0.486 56.763 56.287 -0.017 0.000 0.946 97 K CB -1.212 31.284 32.500 -0.007 0.000 1.069 97 K HN -0.021 nan 8.250 nan 0.000 0.472 98 P HA -0.159 nan 4.420 nan 0.000 0.213 98 P C 0.330 177.555 177.300 -0.125 0.000 1.170 98 P CA 0.899 63.954 63.100 -0.074 0.000 0.902 98 P CB 0.127 31.790 31.700 -0.062 0.000 0.789 99 L N 0.608 121.726 121.223 -0.175 0.000 2.727 99 L HA 0.257 4.597 4.340 -0.000 0.000 0.237 99 L C 0.416 176.990 176.870 -0.492 0.000 1.370 99 L CA -0.114 54.517 54.840 -0.349 0.000 1.248 99 L CB -1.580 40.243 42.059 -0.394 0.000 1.556 99 L HN 0.000 nan 8.230 nan 0.000 0.420 100 G N 1.050 109.687 108.800 -0.272 0.000 2.815 100 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.304 100 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.304 100 G C 0.440 175.248 174.900 -0.154 0.000 0.392 100 G CA 0.278 45.279 45.100 -0.164 0.000 1.202 100 G HN 0.679 nan 8.290 nan 0.000 0.200 101 F N 1.468 121.415 119.950 -0.005 0.000 2.683 101 F HA 0.335 4.862 4.527 -0.000 0.000 0.306 101 F C 0.919 176.713 175.800 -0.010 0.000 1.102 101 F CA -0.456 57.539 58.000 -0.007 0.000 1.244 101 F CB 0.800 39.797 39.000 -0.006 0.000 1.029 101 F HN 0.311 nan 8.300 nan 0.000 0.545 102 L N 1.372 122.688 121.223 0.155 0.000 2.462 102 L HA 0.506 4.846 4.340 -0.000 0.000 0.255 102 L C -1.233 175.669 176.870 0.053 0.000 1.076 102 L CA 0.295 55.187 54.840 0.087 0.000 0.920 102 L CB 0.937 43.037 42.059 0.067 0.000 1.214 102 L HN -0.061 nan 8.230 nan 0.000 0.472 103 T N 1.189 115.771 114.554 0.048 0.000 3.128 103 T HA 0.128 4.478 4.350 -0.000 0.000 0.363 103 T C 0.176 174.891 174.700 0.026 0.000 1.610 103 T CA -0.703 61.415 62.100 0.030 0.000 1.126 103 T CB 2.215 71.098 68.868 0.024 0.000 1.416 103 T HN 0.473 nan 8.240 nan 0.000 0.480 104 R N 1.245 121.755 120.500 0.017 0.000 2.328 104 R HA -0.009 4.331 4.340 -0.000 0.000 0.200 104 R C -0.445 175.862 176.300 0.011 0.000 0.983 104 R CA 0.275 56.382 56.100 0.012 0.000 1.062 104 R CB -0.173 30.132 30.300 0.009 0.000 0.956 104 R HN 0.717 nan 8.270 nan 0.000 0.479 105 D N -0.044 120.364 120.400 0.014 0.000 3.400 105 D HA -0.189 4.451 4.640 -0.000 0.000 0.226 105 D C 0.336 176.641 176.300 0.007 0.000 1.152 105 D CA 0.829 54.836 54.000 0.011 0.000 1.008 105 D CB -0.396 40.411 40.800 0.011 0.000 0.866 105 D HN 0.434 nan 8.370 nan 0.000 0.402 106 A N 3.569 126.393 122.820 0.007 0.000 2.272 106 A HA -0.165 4.154 4.320 -0.000 0.000 0.213 106 A C 1.315 178.902 177.584 0.004 0.000 1.183 106 A CA 0.666 52.706 52.037 0.005 0.000 0.719 106 A CB -0.033 18.970 19.000 0.004 0.000 0.771 106 A HN 0.482 nan 8.150 nan 0.000 0.484 107 R N 0.562 121.064 120.500 0.004 0.000 3.152 107 R HA 0.208 4.548 4.340 -0.000 0.000 0.209 107 R C -0.377 175.924 176.300 0.002 0.000 1.649 107 R CA 0.148 56.249 56.100 0.003 0.000 1.185 107 R CB -0.576 29.726 30.300 0.002 0.000 1.258 107 R HN 0.337 nan 8.270 nan 0.000 0.656 108 V N -1.048 118.867 119.914 0.002 0.000 2.483 108 V HA 0.331 4.451 4.120 -0.000 0.000 0.295 108 V C 0.649 176.744 176.094 0.001 0.000 1.035 108 V CA -1.301 61.000 62.300 0.002 0.000 0.896 108 V CB 1.844 33.668 31.823 0.002 0.000 0.986 108 V HN 0.138 nan 8.190 nan 0.000 0.447 109 V N 5.170 125.085 119.914 0.001 0.000 2.536 109 V HA -0.018 4.102 4.120 -0.000 0.000 0.287 109 V C 1.120 177.215 176.094 0.002 0.000 0.979 109 V CA 0.616 62.918 62.300 0.002 0.000 1.161 109 V CB -1.006 30.818 31.823 0.003 0.000 0.915 109 V HN 1.202 nan 8.190 nan 0.000 0.467 110 E N 6.259 126.460 120.200 0.002 0.000 2.410 110 E HA 0.153 4.503 4.350 -0.000 0.000 0.255 110 E C 0.508 177.108 176.600 -0.000 0.000 1.194 110 E CA -0.846 55.554 56.400 0.001 0.000 0.955 110 E CB 0.761 30.462 29.700 0.002 0.000 0.988 110 E HN 0.607 nan 8.360 nan 0.000 0.461 111 R N 1.263 121.760 120.500 -0.005 0.000 2.537 111 R HA -0.012 4.328 4.340 -0.000 0.000 0.280 111 R C -0.081 176.218 176.300 -0.001 0.000 1.058 111 R CA -0.373 55.721 56.100 -0.010 0.000 1.057 111 R CB 0.673 30.958 30.300 -0.026 0.000 0.973 111 R HN 0.497 nan 8.270 nan 0.000 0.438 112 K N 4.276 124.678 120.400 0.004 0.000 2.349 112 K HA 0.053 4.373 4.320 -0.000 0.000 0.289 112 K C -0.982 175.634 176.600 0.026 0.000 1.064 112 K CA -0.120 56.181 56.287 0.023 0.000 0.947 112 K CB 0.647 33.166 32.500 0.032 0.000 1.007 112 K HN 0.363 nan 8.250 nan 0.000 0.478 113 K N 3.608 124.041 120.400 0.055 0.000 2.118 113 K HA 0.131 4.451 4.320 -0.000 0.000 0.264 113 K C -0.519 176.220 176.600 0.232 0.000 1.000 113 K CA -0.356 55.996 56.287 0.108 0.000 0.929 113 K CB 0.356 32.938 32.500 0.137 0.000 1.021 113 K HN 0.474 nan 8.250 nan 0.000 0.463 114 Y N -0.719 119.584 120.300 0.006 0.000 2.480 114 Y HA 0.378 4.928 4.550 -0.000 0.000 0.341 114 Y C 1.029 176.929 175.900 -0.000 0.000 1.031 114 Y CA -0.484 57.623 58.100 0.012 0.000 1.295 114 Y CB 0.239 38.705 38.460 0.009 0.000 1.162 114 Y HN 0.722 nan 8.280 nan 0.000 0.523 115 G N 3.308 112.157 108.800 0.082 0.000 2.159 115 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.227 115 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.227 115 G C -0.286 174.569 174.900 -0.076 0.000 0.986 115 G CA -0.568 44.503 45.100 -0.049 0.000 0.651 115 G HN 0.526 nan 8.290 nan 0.000 0.523 116 K N 0.818 121.224 120.400 0.010 0.000 2.687 116 K HA 0.328 4.648 4.320 -0.000 0.000 0.197 116 K C 0.699 177.340 176.600 0.067 0.000 1.049 116 K CA -0.880 55.392 56.287 -0.025 0.000 1.030 116 K CB 0.650 33.163 32.500 0.022 0.000 1.261 116 K HN 0.213 nan 8.250 nan 0.000 0.565 117 H N 1.256 120.339 119.070 0.021 0.000 2.509 117 H HA -0.159 4.397 4.556 -0.000 0.000 0.293 117 H C -0.053 175.286 175.328 0.019 0.000 1.125 117 H CA 1.298 57.357 56.048 0.019 0.000 1.188 117 H CB 0.197 29.968 29.762 0.013 0.000 1.349 117 H HN 0.324 nan 8.280 nan 0.000 0.528 118 K N -1.529 118.948 120.400 0.128 0.000 3.350 118 K HA 0.466 4.786 4.320 -0.000 0.000 0.167 118 K C 0.450 177.079 176.600 0.048 0.000 1.058 118 K CA 0.426 56.759 56.287 0.076 0.000 0.783 118 K CB 1.387 33.926 32.500 0.066 0.000 0.872 118 K HN 0.134 nan 8.250 nan 0.000 0.561 119 A N 0.596 123.445 122.820 0.049 0.000 2.617 119 A HA -0.340 3.980 4.320 -0.000 0.000 0.236 119 A C 1.508 179.108 177.584 0.027 0.000 0.551 119 A CA 2.170 54.228 52.037 0.035 0.000 1.144 119 A CB -0.870 18.145 19.000 0.024 0.000 1.384 119 A HN 0.533 nan 8.150 nan 0.000 0.694 120 R N -2.562 117.948 120.500 0.017 0.000 2.650 120 R HA 0.170 4.510 4.340 -0.000 0.000 0.212 120 R C 0.872 177.164 176.300 -0.013 0.000 0.904 120 R CA -0.027 56.075 56.100 0.003 0.000 1.021 120 R CB 0.310 30.613 30.300 0.005 0.000 1.519 120 R HN 0.333 nan 8.270 nan 0.000 0.639 121 R N 2.846 123.342 120.500 -0.006 0.000 2.488 121 R HA 0.187 4.527 4.340 -0.000 0.000 0.306 121 R C -0.690 175.558 176.300 -0.087 0.000 1.271 121 R CA 0.157 56.245 56.100 -0.020 0.000 1.022 121 R CB -0.266 30.043 30.300 0.015 0.000 1.054 121 R HN 0.138 nan 8.270 nan 0.000 0.500 122 A N 7.033 129.788 122.820 -0.109 0.000 2.492 122 A HA 0.223 4.543 4.320 -0.000 0.000 0.236 122 A C -1.666 175.753 177.584 -0.275 0.000 1.078 122 A CA -0.842 51.080 52.037 -0.193 0.000 0.773 122 A CB -0.220 18.697 19.000 -0.139 0.000 1.023 122 A HN 0.595 nan 8.150 nan 0.000 0.504 123 P HA 0.004 nan 4.420 nan 0.000 0.285 123 P C 0.279 177.529 177.300 -0.083 0.000 1.282 123 P CA -0.240 62.638 63.100 -0.370 0.000 0.778 123 P CB 0.278 31.808 31.700 -0.283 0.000 1.222 124 Q N -0.929 118.889 119.800 0.031 0.000 2.552 124 Q HA 0.144 4.484 4.340 -0.000 0.000 0.191 124 Q C -0.526 175.561 176.000 0.144 0.000 1.171 124 Q CA 0.277 56.130 55.803 0.084 0.000 1.183 124 Q CB -0.219 28.576 28.738 0.096 0.000 2.088 124 Q HN 0.590 nan 8.270 nan 0.000 0.621 125 Y N -1.194 119.102 120.300 -0.006 0.000 2.273 125 Y HA 0.065 4.615 4.550 -0.000 0.000 0.316 125 Y C -0.140 175.757 175.900 -0.005 0.000 1.294 125 Y CA -0.381 57.713 58.100 -0.011 0.000 1.198 125 Y CB 0.806 39.256 38.460 -0.017 0.000 1.299 125 Y HN 0.499 nan 8.280 nan 0.000 0.413 126 S N 3.851 119.763 115.700 0.355 0.000 2.433 126 S HA 0.076 4.546 4.470 -0.000 0.000 0.216 126 S C 1.003 175.583 174.600 -0.034 0.000 1.031 126 S CA 0.627 58.886 58.200 0.098 0.000 0.931 126 S CB 0.130 63.391 63.200 0.101 0.000 0.875 126 S HN 0.755 nan 8.310 nan 0.000 0.553 127 K N 0.134 120.591 120.400 0.095 0.000 6.796 127 K HA -0.242 4.078 4.320 -0.000 0.000 0.469 127 K C 0.529 177.133 176.600 0.007 0.000 0.368 127 K CA 1.588 57.888 56.287 0.023 0.000 1.945 127 K CB -1.170 31.189 32.500 -0.233 0.000 0.693 127 K HN 0.447 nan 8.250 nan 0.000 0.773 128 R N 0.000 120.486 120.500 -0.023 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 128 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535