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 1vq7_1_P DATA FIRST_RESID 1 DATA SEQUENCE TDLSAQKRLA ADVLDVGKNR VWFNPERQGD IADAITREDV RELVDEGAIQ DATA SEQUENCE AKDKKGNSRG RARERQKKRA YGHQKGAGSR KGKAGARQNS KEDWESRIRA DATA SEQUENCE QRTKLRELRD EGTLSSSQYR DLYDKAGGGE FDSVADLERY IDA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.699 174.700 -0.001 0.000 1.109 1 T CA 0.000 62.094 62.100 -0.011 0.000 1.349 1 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 2 D N 1.841 122.242 120.400 0.002 0.000 2.469 2 D HA 0.439 5.079 4.640 -0.000 0.000 0.251 2 D C 0.355 176.671 176.300 0.028 0.000 1.173 2 D CA -0.845 53.164 54.000 0.015 0.000 0.882 2 D CB 0.882 41.688 40.800 0.011 0.000 1.129 2 D HN 0.592 nan 8.370 nan 0.000 0.549 3 L N 2.542 123.800 121.223 0.058 0.000 2.653 3 L HA 0.102 4.442 4.340 -0.000 0.000 0.231 3 L C 1.926 178.892 176.870 0.161 0.000 1.153 3 L CA -0.053 54.856 54.840 0.114 0.000 0.933 3 L CB -0.082 42.091 42.059 0.190 0.000 1.175 3 L HN 0.306 nan 8.230 nan 0.000 0.473 4 S N 0.307 116.059 115.700 0.086 0.000 2.419 4 S HA -0.192 4.278 4.470 -0.000 0.000 0.235 4 S C 2.142 176.783 174.600 0.068 0.000 1.019 4 S CA 1.002 59.240 58.200 0.062 0.000 0.982 4 S CB -0.181 63.037 63.200 0.029 0.000 0.789 4 S HN 0.445 nan 8.310 nan 0.000 0.490 5 A N 1.511 124.371 122.820 0.066 0.000 1.897 5 A HA -0.009 4.311 4.320 -0.000 0.000 0.215 5 A C 2.281 179.918 177.584 0.087 0.000 1.181 5 A CA 1.232 53.303 52.037 0.057 0.000 0.620 5 A CB -0.672 18.350 19.000 0.035 0.000 0.821 5 A HN 0.456 nan 8.150 nan 0.000 0.443 6 Q N 0.227 120.103 119.800 0.126 0.000 2.084 6 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 6 Q C 2.025 178.228 176.000 0.339 0.000 0.978 6 Q CA 1.542 57.453 55.803 0.181 0.000 0.844 6 Q CB -0.174 28.617 28.738 0.089 0.000 0.898 6 Q HN 0.383 nan 8.270 nan 0.000 0.426 7 K N 0.416 121.021 120.400 0.342 0.000 2.074 7 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 7 K C 2.019 178.652 176.600 0.055 0.000 1.048 7 K CA 1.490 57.825 56.287 0.081 0.000 0.926 7 K CB -0.312 32.136 32.500 -0.086 0.000 0.713 7 K HN 0.217 nan 8.250 nan 0.000 0.444 8 R N 0.782 121.318 120.500 0.061 0.000 2.075 8 R HA -0.051 4.289 4.340 -0.000 0.000 0.232 8 R C 2.458 178.789 176.300 0.051 0.000 1.126 8 R CA 0.992 57.115 56.100 0.039 0.000 0.963 8 R CB -0.183 30.136 30.300 0.032 0.000 0.858 8 R HN 0.092 nan 8.270 nan 0.000 0.435 9 L N 0.230 121.496 121.223 0.072 0.000 2.056 9 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 9 L C 2.751 179.668 176.870 0.080 0.000 1.078 9 L CA 1.226 56.105 54.840 0.065 0.000 0.749 9 L CB -0.542 41.553 42.059 0.059 0.000 0.901 9 L HN 0.308 nan 8.230 nan 0.000 0.433 10 A N 0.107 123.004 122.820 0.129 0.000 1.933 10 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 10 A C 2.530 180.168 177.584 0.091 0.000 1.175 10 A CA 1.722 53.848 52.037 0.148 0.000 0.628 10 A CB -0.682 18.494 19.000 0.294 0.000 0.814 10 A HN 0.402 nan 8.150 nan 0.000 0.444 11 A N -0.168 122.687 122.820 0.059 0.000 1.902 11 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 11 A C 1.850 179.454 177.584 0.032 0.000 1.181 11 A CA 2.192 54.248 52.037 0.031 0.000 0.623 11 A CB -0.650 18.355 19.000 0.009 0.000 0.818 11 A HN 0.568 nan 8.150 nan 0.000 0.443 12 D N -1.064 119.357 120.400 0.035 0.000 2.103 12 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 12 D C 1.823 178.142 176.300 0.031 0.000 0.978 12 D CA 1.331 55.348 54.000 0.029 0.000 0.829 12 D CB -0.115 40.700 40.800 0.026 0.000 0.981 12 D HN 0.101 nan 8.370 nan 0.000 0.464 13 V N 0.151 120.089 119.914 0.040 0.000 2.343 13 V HA -0.137 3.983 4.120 -0.000 0.000 0.247 13 V C 2.102 178.220 176.094 0.040 0.000 1.051 13 V CA 1.438 63.761 62.300 0.039 0.000 1.036 13 V CB -0.307 31.544 31.823 0.046 0.000 0.654 13 V HN 0.309 nan 8.190 nan 0.000 0.451 14 L N -0.055 121.197 121.223 0.049 0.000 2.552 14 L HA 0.115 4.455 4.340 -0.000 0.000 0.227 14 L C 1.053 177.943 176.870 0.034 0.000 1.146 14 L CA 0.958 55.826 54.840 0.046 0.000 0.858 14 L CB -0.368 41.727 42.059 0.060 0.000 0.969 14 L HN 0.430 nan 8.230 nan 0.000 0.451 15 D N 0.994 121.411 120.400 0.029 0.000 2.737 15 D HA -0.168 4.472 4.640 -0.000 0.000 0.238 15 D C -0.864 175.447 176.300 0.019 0.000 1.157 15 D CA 0.289 54.301 54.000 0.021 0.000 0.694 15 D CB -0.606 40.205 40.800 0.018 0.000 1.021 15 D HN 0.005 nan 8.370 nan 0.000 0.420 16 V N -0.349 119.576 119.914 0.019 0.000 3.188 16 V HA 0.739 4.859 4.120 -0.000 0.000 0.305 16 V C 1.070 177.169 176.094 0.008 0.000 1.232 16 V CA -0.495 61.813 62.300 0.014 0.000 1.043 16 V CB 2.115 33.950 31.823 0.020 0.000 1.068 16 V HN 0.324 nan 8.190 nan 0.000 0.439 17 G N 0.592 109.393 108.800 0.002 0.000 2.406 17 G HA2 0.268 4.228 3.960 -0.000 0.000 0.251 17 G HA3 0.268 4.228 3.960 -0.000 0.000 0.251 17 G C 0.579 175.471 174.900 -0.014 0.000 1.271 17 G CA -0.203 44.895 45.100 -0.004 0.000 0.859 17 G HN 0.850 nan 8.290 nan 0.000 0.540 18 K N 1.669 122.056 120.400 -0.021 0.000 2.173 18 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 18 K C 1.875 178.437 176.600 -0.063 0.000 1.046 18 K CA 1.407 57.667 56.287 -0.046 0.000 0.929 18 K CB 0.021 32.496 32.500 -0.042 0.000 0.720 18 K HN 0.458 nan 8.250 nan 0.000 0.453 19 N N 0.755 119.430 118.700 -0.040 0.000 2.520 19 N HA -0.097 4.643 4.740 -0.000 0.000 0.185 19 N C 1.347 176.842 175.510 -0.025 0.000 1.068 19 N CA 0.791 53.819 53.050 -0.036 0.000 0.911 19 N CB 0.112 38.586 38.487 -0.021 0.000 0.961 19 N HN 0.270 nan 8.380 nan 0.000 0.446 20 R N 0.466 120.954 120.500 -0.018 0.000 2.265 20 R HA 0.087 4.427 4.340 -0.000 0.000 0.194 20 R C 0.715 177.027 176.300 0.019 0.000 0.931 20 R CA -0.094 56.008 56.100 0.003 0.000 1.032 20 R CB 0.439 30.742 30.300 0.006 0.000 0.980 20 R HN 0.005 nan 8.270 nan 0.000 0.497 21 V N -0.278 119.622 119.914 -0.024 0.000 2.637 21 V HA 0.150 4.270 4.120 -0.000 0.000 0.296 21 V C -0.865 175.205 176.094 -0.040 0.000 1.046 21 V CA -0.563 61.723 62.300 -0.023 0.000 1.066 21 V CB 0.741 32.504 31.823 -0.101 0.000 0.968 21 V HN 0.281 nan 8.190 nan 0.000 0.483 22 W N 6.885 128.119 121.300 -0.109 0.000 2.632 22 W HA 0.733 5.393 4.660 0.000 0.000 0.328 22 W C -1.644 174.964 176.519 0.149 0.000 1.044 22 W CA -1.280 56.033 57.345 -0.055 0.000 1.225 22 W CB 1.796 31.260 29.460 0.006 0.000 1.396 22 W HN 0.525 nan 8.180 nan 0.000 0.499 23 F N 5.901 125.430 119.950 -0.702 0.000 2.402 23 F HA 0.198 4.725 4.527 -0.000 0.000 0.355 23 F C 0.632 175.624 175.800 -1.347 0.000 1.123 23 F CA -1.834 55.721 58.000 -0.742 0.000 1.021 23 F CB 0.754 39.520 39.000 -0.389 0.000 1.160 23 F HN 0.338 nan 8.300 nan 0.000 0.451 24 N N 5.751 123.732 118.700 -1.198 0.000 2.374 24 N HA -0.030 4.710 4.740 -0.000 0.000 0.269 24 N C -1.765 173.491 175.510 -0.425 0.000 1.310 24 N CA -0.705 51.756 53.050 -0.982 0.000 0.877 24 N CB 1.166 39.468 38.487 -0.308 0.000 1.096 24 N HN 0.224 nan 8.380 nan 0.000 0.484 25 P HA -0.122 nan 4.420 nan 0.000 0.218 25 P C 0.276 177.534 177.300 -0.069 0.000 1.146 25 P CA 1.364 64.395 63.100 -0.115 0.000 0.813 25 P CB 0.253 31.942 31.700 -0.020 0.000 0.778 26 E N -1.026 119.146 120.200 -0.046 0.000 2.481 26 E HA 0.013 4.363 4.350 -0.000 0.000 0.195 26 E C 1.044 177.615 176.600 -0.048 0.000 1.047 26 E CA 0.304 56.690 56.400 -0.024 0.000 0.867 26 E CB -0.045 29.662 29.700 0.011 0.000 0.858 26 E HN 0.292 nan 8.360 nan 0.000 0.513 27 R N 0.391 120.837 120.500 -0.089 0.000 2.662 27 R HA 0.163 4.503 4.340 -0.000 0.000 0.396 27 R C 1.085 177.300 176.300 -0.141 0.000 1.096 27 R CA -0.076 55.962 56.100 -0.103 0.000 1.081 27 R CB 0.401 30.638 30.300 -0.105 0.000 1.382 27 R HN 0.138 nan 8.270 nan 0.000 0.580 28 Q N 0.262 119.988 119.800 -0.123 0.000 2.077 28 Q HA -0.152 4.188 4.340 -0.000 0.000 0.206 28 Q C 2.102 178.032 176.000 -0.117 0.000 0.989 28 Q CA 1.925 57.652 55.803 -0.126 0.000 0.853 28 Q CB -0.172 28.521 28.738 -0.075 0.000 0.907 28 Q HN 0.478 nan 8.270 nan 0.000 0.418 29 G N 1.448 110.197 108.800 -0.084 0.000 2.469 29 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.219 29 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.219 29 G C 0.988 175.838 174.900 -0.084 0.000 1.150 29 G CA 1.296 46.353 45.100 -0.070 0.000 0.763 29 G HN 0.277 nan 8.290 nan 0.000 0.561 30 D N 0.551 120.893 120.400 -0.096 0.000 2.123 30 D HA -0.035 4.605 4.640 -0.000 0.000 0.200 30 D C 2.594 178.810 176.300 -0.141 0.000 0.976 30 D CA 0.483 54.423 54.000 -0.100 0.000 0.831 30 D CB -0.105 40.640 40.800 -0.091 0.000 0.974 30 D HN 0.379 nan 8.370 nan 0.000 0.469 31 I N 1.412 121.856 120.570 -0.209 0.000 2.394 31 I HA -0.194 3.976 4.170 -0.000 0.000 0.251 31 I C 2.527 178.505 176.117 -0.232 0.000 1.136 31 I CA 0.551 61.662 61.300 -0.315 0.000 1.425 31 I CB -0.214 37.443 38.000 -0.571 0.000 1.079 31 I HN -0.103 nan 8.210 nan 0.000 0.425 32 A N 0.735 123.459 122.820 -0.160 0.000 1.902 32 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 32 A C 1.909 179.445 177.584 -0.080 0.000 1.181 32 A CA 1.906 53.883 52.037 -0.101 0.000 0.623 32 A CB -0.498 18.459 19.000 -0.073 0.000 0.818 32 A HN 0.344 nan 8.150 nan 0.000 0.443 33 D N 0.327 120.680 120.400 -0.079 0.000 2.312 33 D HA 0.113 4.753 4.640 -0.000 0.000 0.211 33 D C 0.969 177.233 176.300 -0.061 0.000 0.964 33 D CA 0.918 54.882 54.000 -0.059 0.000 0.877 33 D CB -0.390 40.378 40.800 -0.052 0.000 0.924 33 D HN 0.413 nan 8.370 nan 0.000 0.515 34 A N 1.150 123.919 122.820 -0.085 0.000 2.505 34 A HA 0.071 4.391 4.320 -0.000 0.000 0.271 34 A C 1.072 178.625 177.584 -0.052 0.000 1.112 34 A CA 0.100 52.090 52.037 -0.078 0.000 0.781 34 A CB -0.018 18.911 19.000 -0.119 0.000 1.059 34 A HN 0.017 nan 8.150 nan 0.000 0.508 35 I N 1.768 122.318 120.570 -0.034 0.000 3.718 35 I HA 0.032 4.202 4.170 -0.000 0.000 0.297 35 I C 1.536 177.646 176.117 -0.011 0.000 1.220 35 I CA 1.535 62.823 61.300 -0.020 0.000 1.381 35 I CB -0.713 37.277 38.000 -0.017 0.000 1.238 35 I HN 0.706 nan 8.210 nan 0.000 0.448 36 T N -1.882 112.665 114.554 -0.012 0.000 2.936 36 T HA 0.409 4.759 4.350 -0.000 0.000 0.282 36 T C 1.113 175.812 174.700 -0.002 0.000 1.003 36 T CA -0.524 61.573 62.100 -0.005 0.000 1.005 36 T CB 2.098 70.963 68.868 -0.005 0.000 1.097 36 T HN -0.018 nan 8.240 nan 0.000 0.532 37 R N -0.034 120.469 120.500 0.005 0.000 2.120 37 R HA -0.068 4.272 4.340 -0.000 0.000 0.234 37 R C 2.316 178.621 176.300 0.007 0.000 1.123 37 R CA 1.459 57.566 56.100 0.011 0.000 0.975 37 R CB -0.306 30.002 30.300 0.013 0.000 0.866 37 R HN 0.799 nan 8.270 nan 0.000 0.446 38 E N 1.094 121.296 120.200 0.003 0.000 2.051 38 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 38 E C 1.268 177.865 176.600 -0.004 0.000 0.991 38 E CA 1.704 58.105 56.400 0.001 0.000 0.799 38 E CB -0.111 29.588 29.700 -0.001 0.000 0.748 38 E HN 0.193 nan 8.360 nan 0.000 0.449 39 D N -0.289 120.104 120.400 -0.011 0.000 2.149 39 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 39 D C 2.030 178.314 176.300 -0.027 0.000 0.990 39 D CA 1.293 55.279 54.000 -0.023 0.000 0.839 39 D CB -0.198 40.583 40.800 -0.032 0.000 0.948 39 D HN 0.149 nan 8.370 nan 0.000 0.460 40 V N 1.527 121.431 119.914 -0.017 0.000 2.261 40 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 40 V C 2.516 178.614 176.094 0.007 0.000 1.047 40 V CA 1.563 63.856 62.300 -0.010 0.000 1.015 40 V CB -0.414 31.420 31.823 0.018 0.000 0.642 40 V HN 0.143 nan 8.190 nan 0.000 0.446 41 R N -0.134 120.375 120.500 0.014 0.000 2.117 41 R HA -0.257 4.083 4.340 -0.000 0.000 0.243 41 R C 2.311 178.621 176.300 0.016 0.000 1.143 41 R CA 1.961 58.074 56.100 0.020 0.000 0.968 41 R CB -0.395 29.915 30.300 0.017 0.000 0.863 41 R HN 0.652 nan 8.270 nan 0.000 0.444 42 E N 1.122 121.324 120.200 0.004 0.000 2.031 42 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 42 E C 2.030 178.631 176.600 0.001 0.000 0.994 42 E CA 0.897 57.298 56.400 0.001 0.000 0.800 42 E CB -0.011 29.684 29.700 -0.008 0.000 0.752 42 E HN 0.251 nan 8.360 nan 0.000 0.447 43 L N 0.390 121.606 121.223 -0.013 0.000 2.187 43 L HA -0.183 4.157 4.340 -0.000 0.000 0.213 43 L C 2.411 179.292 176.870 0.019 0.000 1.100 43 L CA 0.432 55.261 54.840 -0.020 0.000 0.765 43 L CB -0.234 41.782 42.059 -0.073 0.000 0.904 43 L HN 0.127 nan 8.230 nan 0.000 0.437 44 V N -0.192 119.743 119.914 0.035 0.000 2.261 44 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 44 V C 2.117 178.246 176.094 0.059 0.000 1.047 44 V CA 2.006 64.346 62.300 0.066 0.000 1.015 44 V CB -0.475 31.386 31.823 0.063 0.000 0.642 44 V HN 0.457 nan 8.190 nan 0.000 0.446 45 D N 0.033 120.457 120.400 0.040 0.000 2.123 45 D HA -0.185 4.455 4.640 -0.000 0.000 0.196 45 D C 2.024 178.346 176.300 0.036 0.000 0.992 45 D CA 1.214 55.234 54.000 0.034 0.000 0.833 45 D CB -0.307 40.506 40.800 0.023 0.000 0.954 45 D HN 0.554 nan 8.370 nan 0.000 0.455 46 E N -0.114 120.106 120.200 0.033 0.000 2.515 46 E HA 0.068 4.418 4.350 -0.000 0.000 0.201 46 E C 1.274 177.909 176.600 0.059 0.000 1.071 46 E CA 0.398 56.818 56.400 0.034 0.000 0.880 46 E CB -0.080 29.631 29.700 0.018 0.000 0.828 46 E HN 0.345 nan 8.360 nan 0.000 0.540 47 G N 0.641 109.489 108.800 0.079 0.000 2.168 47 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.263 47 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.263 47 G C 1.028 176.050 174.900 0.203 0.000 0.977 47 G CA 0.484 45.660 45.100 0.126 0.000 0.659 47 G HN 0.456 nan 8.290 nan 0.000 0.533 48 A N -0.812 122.090 122.820 0.136 0.000 2.014 48 A HA 0.526 4.846 4.320 -0.000 0.000 0.218 48 A C 1.138 178.796 177.584 0.123 0.000 1.163 48 A CA 1.266 53.363 52.037 0.100 0.000 0.652 48 A CB 0.079 19.067 19.000 -0.018 0.000 0.808 48 A HN 0.804 nan 8.150 nan 0.000 0.449 49 I N 0.115 120.795 120.570 0.183 0.000 2.418 49 I HA 0.313 4.483 4.170 -0.000 0.000 0.287 49 I C -0.588 175.729 176.117 0.334 0.000 1.008 49 I CA -0.298 61.177 61.300 0.292 0.000 1.104 49 I CB 1.703 39.831 38.000 0.213 0.000 1.264 49 I HN 0.313 nan 8.210 nan 0.000 0.438 50 Q N 3.976 124.051 119.800 0.459 0.000 2.587 50 Q HA 0.826 5.166 4.340 -0.000 0.000 0.293 50 Q C -1.037 175.106 176.000 0.238 0.000 1.083 50 Q CA -1.113 54.874 55.803 0.306 0.000 0.792 50 Q CB 2.774 31.665 28.738 0.255 0.000 1.484 50 Q HN 0.706 nan 8.270 nan 0.000 0.446 51 A N 1.328 124.224 122.820 0.126 0.000 2.285 51 A HA 0.477 4.797 4.320 -0.000 0.000 0.310 51 A C -0.845 176.758 177.584 0.033 0.000 1.266 51 A CA -0.542 51.543 52.037 0.080 0.000 0.832 51 A CB 0.542 19.575 19.000 0.055 0.000 1.163 51 A HN 0.534 nan 8.150 nan 0.000 0.499 52 K N 1.536 121.952 120.400 0.028 0.000 2.440 52 K HA 0.125 4.445 4.320 -0.000 0.000 0.270 52 K C -0.348 176.243 176.600 -0.016 0.000 0.980 52 K CA 0.436 56.711 56.287 -0.020 0.000 0.953 52 K CB 0.349 32.843 32.500 -0.010 0.000 0.925 52 K HN 0.687 nan 8.250 nan 0.000 0.497 53 D N 2.379 122.760 120.400 -0.030 0.000 2.302 53 D HA 0.045 4.685 4.640 -0.000 0.000 0.248 53 D C -0.308 175.983 176.300 -0.015 0.000 1.094 53 D CA -0.200 53.787 54.000 -0.021 0.000 0.897 53 D CB 0.983 41.767 40.800 -0.027 0.000 1.200 53 D HN 0.362 nan 8.370 nan 0.000 0.429 54 K N 0.773 121.167 120.400 -0.010 0.000 2.218 54 K HA 0.240 4.560 4.320 -0.000 0.000 0.276 54 K C 0.226 176.821 176.600 -0.008 0.000 1.022 54 K CA -0.697 55.586 56.287 -0.007 0.000 0.946 54 K CB 1.757 34.255 32.500 -0.004 0.000 1.000 54 K HN 0.198 nan 8.250 nan 0.000 0.468 55 K N 1.021 121.416 120.400 -0.008 0.000 2.149 55 K HA 0.227 4.547 4.320 -0.000 0.000 0.245 55 K C -0.455 176.142 176.600 -0.006 0.000 1.024 55 K CA -0.332 55.950 56.287 -0.008 0.000 0.899 55 K CB 0.703 33.199 32.500 -0.007 0.000 1.038 55 K HN 0.878 nan 8.250 nan 0.000 0.496 56 G N 2.018 110.815 108.800 -0.005 0.000 2.741 56 G HA2 0.195 4.155 3.960 -0.000 0.000 0.293 56 G HA3 0.195 4.155 3.960 -0.000 0.000 0.293 56 G C -1.476 173.422 174.900 -0.003 0.000 1.457 56 G CA -0.800 44.298 45.100 -0.004 0.000 1.098 56 G HN 0.615 nan 8.290 nan 0.000 0.536 57 N N 0.774 119.472 118.700 -0.002 0.000 2.458 57 N HA 0.222 4.962 4.740 -0.000 0.000 0.258 57 N C 0.525 176.034 175.510 -0.001 0.000 1.219 57 N CA 0.308 53.357 53.050 -0.002 0.000 0.902 57 N CB 0.948 39.435 38.487 -0.000 0.000 1.076 57 N HN 0.330 nan 8.380 nan 0.000 0.455 58 S N 1.769 117.468 115.700 -0.002 0.000 2.528 58 S HA 0.188 4.658 4.470 -0.000 0.000 0.277 58 S C 1.157 175.757 174.600 -0.000 0.000 1.297 58 S CA -0.399 57.800 58.200 -0.002 0.000 1.052 58 S CB 0.798 63.996 63.200 -0.002 0.000 0.917 58 S HN 0.406 nan 8.310 nan 0.000 0.492 59 R N 1.937 122.437 120.500 0.000 0.000 2.466 59 R HA 0.139 4.479 4.340 -0.000 0.000 0.279 59 R C 2.004 178.305 176.300 0.002 0.000 0.976 59 R CA -0.049 56.053 56.100 0.002 0.000 1.081 59 R CB -0.015 30.286 30.300 0.002 0.000 1.215 59 R HN 0.792 nan 8.270 nan 0.000 0.546 60 G N 1.698 110.498 108.800 0.001 0.000 2.480 60 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.216 60 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.216 60 G C 1.370 176.272 174.900 0.002 0.000 1.200 60 G CA 0.424 45.525 45.100 0.000 0.000 0.782 60 G HN 0.267 nan 8.290 nan 0.000 0.554 61 R N 0.709 121.211 120.500 0.003 0.000 2.152 61 R HA 0.074 4.414 4.340 -0.000 0.000 0.232 61 R C 2.882 179.186 176.300 0.007 0.000 1.117 61 R CA 0.940 57.042 56.100 0.005 0.000 0.981 61 R CB -0.334 29.969 30.300 0.004 0.000 0.870 61 R HN 0.369 nan 8.270 nan 0.000 0.451 62 A N 1.534 124.358 122.820 0.007 0.000 1.898 62 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 62 A C 2.078 179.669 177.584 0.011 0.000 1.181 62 A CA 0.928 52.971 52.037 0.009 0.000 0.620 62 A CB -0.250 18.754 19.000 0.007 0.000 0.819 62 A HN 0.189 nan 8.150 nan 0.000 0.442 63 R N -0.225 120.280 120.500 0.008 0.000 2.081 63 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 63 R C 2.083 178.389 176.300 0.010 0.000 1.131 63 R CA 1.484 57.588 56.100 0.008 0.000 0.960 63 R CB -0.355 29.948 30.300 0.004 0.000 0.856 63 R HN 0.666 nan 8.270 nan 0.000 0.436 64 E N 0.394 120.599 120.200 0.009 0.000 2.058 64 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 64 E C 2.140 178.753 176.600 0.022 0.000 0.997 64 E CA 0.973 57.380 56.400 0.011 0.000 0.801 64 E CB -0.110 29.595 29.700 0.008 0.000 0.746 64 E HN 0.231 nan 8.360 nan 0.000 0.450 65 R N 1.043 121.557 120.500 0.024 0.000 2.081 65 R HA -0.202 4.138 4.340 -0.000 0.000 0.235 65 R C 2.283 178.607 176.300 0.039 0.000 1.131 65 R CA 1.657 57.777 56.100 0.033 0.000 0.960 65 R CB -0.034 30.282 30.300 0.027 0.000 0.856 65 R HN 0.185 nan 8.270 nan 0.000 0.436 66 Q N 0.143 119.961 119.800 0.029 0.000 2.112 66 Q HA -0.212 4.128 4.340 -0.000 0.000 0.206 66 Q C 2.035 178.057 176.000 0.037 0.000 0.987 66 Q CA 2.181 58.001 55.803 0.029 0.000 0.858 66 Q CB 0.045 28.795 28.738 0.020 0.000 0.905 66 Q HN 0.355 nan 8.270 nan 0.000 0.420 67 K N 0.348 120.769 120.400 0.035 0.000 1.985 67 K HA -0.121 4.199 4.320 -0.000 0.000 0.210 67 K C 2.043 178.691 176.600 0.079 0.000 1.047 67 K CA 1.007 57.318 56.287 0.040 0.000 0.932 67 K CB -0.066 32.443 32.500 0.014 0.000 0.716 67 K HN -0.007 nan 8.250 nan 0.000 0.439 68 K N 1.075 121.531 120.400 0.092 0.000 2.089 68 K HA -0.191 4.129 4.320 -0.000 0.000 0.210 68 K C 2.130 178.832 176.600 0.170 0.000 1.048 68 K CA 1.525 57.917 56.287 0.174 0.000 0.926 68 K CB -0.292 32.304 32.500 0.160 0.000 0.714 68 K HN 0.225 nan 8.250 nan 0.000 0.448 69 R N 0.064 120.627 120.500 0.105 0.000 2.115 69 R HA 0.011 4.351 4.340 -0.000 0.000 0.226 69 R C 2.317 178.642 176.300 0.040 0.000 1.100 69 R CA 0.964 57.106 56.100 0.070 0.000 0.980 69 R CB -0.233 30.097 30.300 0.051 0.000 0.875 69 R HN 0.180 nan 8.270 nan 0.000 0.445 70 A N 0.082 122.933 122.820 0.052 0.000 2.014 70 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 70 A C 1.700 179.310 177.584 0.045 0.000 1.163 70 A CA 0.724 52.783 52.037 0.038 0.000 0.652 70 A CB -0.389 18.637 19.000 0.043 0.000 0.808 70 A HN 0.411 nan 8.150 nan 0.000 0.449 71 Y N 0.016 120.259 120.300 -0.095 0.000 2.546 71 Y HA 0.286 4.836 4.550 -0.000 0.000 0.287 71 Y C 1.538 177.261 175.900 -0.294 0.000 1.158 71 Y CA 0.535 58.533 58.100 -0.170 0.000 1.307 71 Y CB -0.063 38.295 38.460 -0.169 0.000 1.036 71 Y HN 0.440 nan 8.280 nan 0.000 0.532 72 G N -0.821 107.832 108.800 -0.246 0.000 2.179 72 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.220 72 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.220 72 G C 0.008 174.798 174.900 -0.183 0.000 0.990 72 G CA 0.097 45.029 45.100 -0.281 0.000 0.646 72 G HN 0.438 nan 8.290 nan 0.000 0.517 73 H N -0.362 118.734 119.070 0.044 0.000 2.523 73 H HA 0.601 5.157 4.556 -0.000 0.000 0.345 73 H C 1.163 176.516 175.328 0.042 0.000 1.261 73 H CA 0.244 56.325 56.048 0.054 0.000 1.343 73 H CB 0.433 30.262 29.762 0.111 0.000 1.650 73 H HN 0.309 nan 8.280 nan 0.000 0.591 74 Q N -0.252 119.659 119.800 0.184 0.000 2.468 74 Q HA -0.187 4.153 4.340 -0.000 0.000 0.289 74 Q C -0.490 175.550 176.000 0.067 0.000 1.299 74 Q CA 0.725 56.586 55.803 0.096 0.000 0.838 74 Q CB -0.830 27.960 28.738 0.088 0.000 1.195 74 Q HN 0.526 nan 8.270 nan 0.000 0.456 75 K N -1.181 119.257 120.400 0.062 0.000 2.932 75 K HA 0.208 4.528 4.320 -0.000 0.000 0.194 75 K C 0.426 177.045 176.600 0.031 0.000 1.132 75 K CA 0.209 56.520 56.287 0.039 0.000 1.071 75 K CB 1.078 33.597 32.500 0.031 0.000 0.727 75 K HN 0.270 nan 8.250 nan 0.000 0.441 76 G N 0.221 109.041 108.800 0.032 0.000 2.653 76 G HA2 0.278 4.238 3.960 -0.000 0.000 0.265 76 G HA3 0.278 4.238 3.960 -0.000 0.000 0.265 76 G C 1.094 176.004 174.900 0.017 0.000 1.237 76 G CA 0.086 45.200 45.100 0.024 0.000 0.946 76 G HN 0.163 nan 8.290 nan 0.000 0.522 77 A N -0.557 122.270 122.820 0.012 0.000 1.978 77 A HA 0.031 4.351 4.320 -0.000 0.000 0.220 77 A C 2.448 180.037 177.584 0.009 0.000 1.170 77 A CA 2.217 54.260 52.037 0.009 0.000 0.636 77 A CB -0.773 18.232 19.000 0.007 0.000 0.810 77 A HN 1.122 nan 8.150 nan 0.000 0.448 78 G N -1.811 106.995 108.800 0.010 0.000 2.776 78 G HA2 0.138 4.098 3.960 -0.000 0.000 0.209 78 G HA3 0.138 4.098 3.960 -0.000 0.000 0.209 78 G C 1.198 176.104 174.900 0.010 0.000 1.145 78 G CA 1.004 46.109 45.100 0.009 0.000 0.791 78 G HN 0.472 nan 8.290 nan 0.000 0.530 79 S N -0.676 115.032 115.700 0.013 0.000 2.559 79 S HA 0.248 4.718 4.470 -0.000 0.000 0.226 79 S C 0.901 175.509 174.600 0.013 0.000 1.000 79 S CA -0.521 57.687 58.200 0.015 0.000 0.948 79 S CB 0.621 63.834 63.200 0.020 0.000 0.870 79 S HN 0.318 nan 8.310 nan 0.000 0.497 80 R N 0.963 121.470 120.500 0.011 0.000 2.404 80 R HA 0.434 4.774 4.340 -0.000 0.000 0.291 80 R C 0.464 176.769 176.300 0.008 0.000 1.025 80 R CA -0.255 55.851 56.100 0.010 0.000 0.991 80 R CB 0.733 31.039 30.300 0.009 0.000 1.053 80 R HN -0.119 nan 8.270 nan 0.000 0.479 81 K N 0.573 120.978 120.400 0.007 0.000 2.403 81 K HA 0.205 4.525 4.320 -0.000 0.000 0.199 81 K C 0.538 177.141 176.600 0.005 0.000 1.199 81 K CA 0.416 56.707 56.287 0.006 0.000 0.924 81 K CB 0.803 33.307 32.500 0.006 0.000 1.137 81 K HN 0.701 nan 8.250 nan 0.000 0.510 82 G N 0.658 109.461 108.800 0.006 0.000 2.477 82 G HA2 0.302 4.262 3.960 -0.000 0.000 0.304 82 G HA3 0.302 4.262 3.960 -0.000 0.000 0.304 82 G C -0.852 174.051 174.900 0.004 0.000 1.175 82 G CA -0.367 44.736 45.100 0.005 0.000 0.907 82 G HN 0.017 nan 8.290 nan 0.000 0.509 83 K N -0.048 120.354 120.400 0.003 0.000 2.336 83 K HA 0.374 4.694 4.320 -0.000 0.000 0.262 83 K C 1.486 178.088 176.600 0.004 0.000 0.992 83 K CA 0.646 56.935 56.287 0.003 0.000 0.927 83 K CB 0.808 33.309 32.500 0.001 0.000 0.956 83 K HN 0.385 nan 8.250 nan 0.000 0.495 84 A N 2.678 125.499 122.820 0.003 0.000 1.908 84 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 84 A C 1.978 179.565 177.584 0.006 0.000 1.181 84 A CA 2.126 54.166 52.037 0.004 0.000 0.627 84 A CB -1.302 17.700 19.000 0.004 0.000 0.818 84 A HN 0.863 nan 8.150 nan 0.000 0.445 85 G N -1.291 107.512 108.800 0.004 0.000 2.559 85 G HA2 0.130 4.090 3.960 -0.000 0.000 0.216 85 G HA3 0.130 4.090 3.960 -0.000 0.000 0.216 85 G C 1.378 176.283 174.900 0.007 0.000 1.126 85 G CA 1.224 46.328 45.100 0.006 0.000 0.778 85 G HN 0.779 nan 8.290 nan 0.000 0.543 86 A N 0.651 123.475 122.820 0.006 0.000 1.924 86 A HA 0.237 4.557 4.320 -0.000 0.000 0.211 86 A C 2.366 179.955 177.584 0.008 0.000 1.198 86 A CA 0.702 52.743 52.037 0.007 0.000 0.657 86 A CB -0.119 18.884 19.000 0.005 0.000 0.852 86 A HN 0.285 nan 8.150 nan 0.000 0.454 87 R N -0.955 119.549 120.500 0.008 0.000 2.115 87 R HA 0.000 4.340 4.340 -0.000 0.000 0.230 87 R C 0.730 177.036 176.300 0.010 0.000 1.111 87 R CA 1.176 57.281 56.100 0.008 0.000 0.976 87 R CB 0.025 30.330 30.300 0.008 0.000 0.870 87 R HN 0.613 nan 8.270 nan 0.000 0.445 88 Q N 0.663 120.470 119.800 0.011 0.000 2.269 88 Q HA 0.117 4.457 4.340 -0.000 0.000 0.263 88 Q C -1.499 174.512 176.000 0.019 0.000 0.983 88 Q CA -0.441 55.371 55.803 0.015 0.000 0.777 88 Q CB 1.412 30.159 28.738 0.015 0.000 1.273 88 Q HN 0.047 nan 8.270 nan 0.000 0.440 89 N N 2.391 121.105 118.700 0.022 0.000 2.406 89 N HA -0.039 4.701 4.740 -0.000 0.000 0.265 89 N C 0.893 176.428 175.510 0.041 0.000 1.203 89 N CA 0.613 53.680 53.050 0.027 0.000 0.945 89 N CB 0.966 39.469 38.487 0.027 0.000 1.165 89 N HN 0.797 nan 8.380 nan 0.000 0.485 90 S N 4.167 119.890 115.700 0.038 0.000 2.387 90 S HA -0.176 4.294 4.470 -0.000 0.000 0.230 90 S C 1.724 176.380 174.600 0.093 0.000 1.035 90 S CA 0.796 59.029 58.200 0.054 0.000 1.014 90 S CB -0.106 63.109 63.200 0.026 0.000 0.836 90 S HN 0.574 nan 8.310 nan 0.000 0.466 91 K N 1.223 121.668 120.400 0.076 0.000 2.057 91 K HA -0.047 4.273 4.320 -0.000 0.000 0.206 91 K C 2.264 178.971 176.600 0.178 0.000 1.050 91 K CA 1.683 58.040 56.287 0.118 0.000 0.935 91 K CB -0.420 32.121 32.500 0.067 0.000 0.715 91 K HN 0.648 nan 8.250 nan 0.000 0.439 92 E N 0.544 120.809 120.200 0.107 0.000 2.051 92 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 92 E C 1.620 178.267 176.600 0.078 0.000 0.991 92 E CA 1.686 58.134 56.400 0.080 0.000 0.799 92 E CB -0.087 29.641 29.700 0.048 0.000 0.748 92 E HN 0.281 nan 8.360 nan 0.000 0.449 93 D N -0.215 120.237 120.400 0.088 0.000 2.149 93 D HA -0.204 4.436 4.640 -0.000 0.000 0.198 93 D C 1.590 177.952 176.300 0.104 0.000 0.990 93 D CA 1.330 55.376 54.000 0.076 0.000 0.839 93 D CB -0.253 40.594 40.800 0.077 0.000 0.948 93 D HN 0.431 nan 8.370 nan 0.000 0.460 94 W N 1.498 122.789 121.300 -0.015 0.000 2.388 94 W HA -0.099 4.561 4.660 -0.000 0.000 0.294 94 W C 1.436 177.943 176.519 -0.019 0.000 1.212 94 W CA 1.049 58.382 57.345 -0.020 0.000 1.271 94 W CB -0.206 29.238 29.460 -0.026 0.000 1.126 94 W HN 0.045 nan 8.180 nan 0.000 0.535 95 E N 0.562 120.676 120.200 -0.144 0.000 2.077 95 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 95 E C 2.404 178.843 176.600 -0.270 0.000 0.989 95 E CA 1.764 58.001 56.400 -0.271 0.000 0.800 95 E CB -0.480 29.197 29.700 -0.038 0.000 0.746 95 E HN 0.076 nan 8.360 nan 0.000 0.452 96 S N 0.548 116.157 115.700 -0.153 0.000 2.354 96 S HA -0.193 4.277 4.470 -0.000 0.000 0.219 96 S C 1.957 176.454 174.600 -0.172 0.000 1.035 96 S CA 1.276 59.404 58.200 -0.120 0.000 1.037 96 S CB -0.050 63.115 63.200 -0.058 0.000 0.956 96 S HN 0.149 nan 8.310 nan 0.000 0.428 97 R N 0.199 120.587 120.500 -0.187 0.000 2.083 97 R HA -0.038 4.302 4.340 -0.000 0.000 0.237 97 R C 2.242 178.354 176.300 -0.314 0.000 1.137 97 R CA 1.560 57.543 56.100 -0.194 0.000 0.951 97 R CB -0.476 29.753 30.300 -0.117 0.000 0.851 97 R HN 0.392 nan 8.270 nan 0.000 0.434 98 I N 0.918 121.122 120.570 -0.609 0.000 2.546 98 I HA -0.167 4.003 4.170 -0.000 0.000 0.255 98 I C 1.978 177.859 176.117 -0.394 0.000 1.163 98 I CA 1.199 62.093 61.300 -0.678 0.000 1.457 98 I CB -0.328 36.866 38.000 -1.344 0.000 1.092 98 I HN 0.146 nan 8.210 nan 0.000 0.434 99 R N 0.156 120.467 120.500 -0.315 0.000 2.073 99 R HA -0.050 4.290 4.340 -0.000 0.000 0.229 99 R C 2.356 178.587 176.300 -0.115 0.000 1.120 99 R CA 1.333 57.329 56.100 -0.173 0.000 0.967 99 R CB -0.245 29.975 30.300 -0.133 0.000 0.862 99 R HN 0.338 nan 8.270 nan 0.000 0.436 100 A N 1.196 123.943 122.820 -0.121 0.000 1.851 100 A HA -0.269 4.051 4.320 -0.000 0.000 0.216 100 A C 2.046 179.593 177.584 -0.062 0.000 1.195 100 A CA 1.517 53.509 52.037 -0.076 0.000 0.622 100 A CB -0.619 18.337 19.000 -0.074 0.000 0.831 100 A HN 0.340 nan 8.150 nan 0.000 0.444 101 Q N -0.941 118.807 119.800 -0.087 0.000 2.135 101 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 101 Q C 2.351 178.334 176.000 -0.028 0.000 0.981 101 Q CA 1.730 57.498 55.803 -0.059 0.000 0.856 101 Q CB -0.176 28.529 28.738 -0.054 0.000 0.902 101 Q HN 0.620 nan 8.270 nan 0.000 0.425 102 R N -0.522 119.951 120.500 -0.045 0.000 2.090 102 R HA -0.036 4.304 4.340 -0.000 0.000 0.228 102 R C 2.307 178.675 176.300 0.115 0.000 1.110 102 R CA 1.464 57.594 56.100 0.050 0.000 0.973 102 R CB -0.101 30.215 30.300 0.026 0.000 0.869 102 R HN 0.189 nan 8.270 nan 0.000 0.440 103 T N 1.094 115.678 114.554 0.049 0.000 2.746 103 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 103 T C 1.631 176.365 174.700 0.057 0.000 1.039 103 T CA 1.397 63.527 62.100 0.050 0.000 1.142 103 T CB -0.093 68.783 68.868 0.014 0.000 0.866 103 T HN 0.067 nan 8.240 nan 0.000 0.444 104 K N 1.549 121.972 120.400 0.038 0.000 1.987 104 K HA -0.026 4.294 4.320 -0.000 0.000 0.216 104 K C 2.076 178.722 176.600 0.076 0.000 1.051 104 K CA 1.509 57.816 56.287 0.033 0.000 0.942 104 K CB -0.943 31.558 32.500 0.002 0.000 0.722 104 K HN 0.296 nan 8.250 nan 0.000 0.444 105 L N 0.155 121.456 121.223 0.130 0.000 2.127 105 L HA -0.165 4.175 4.340 -0.000 0.000 0.211 105 L C 2.759 179.816 176.870 0.311 0.000 1.089 105 L CA 1.531 56.524 54.840 0.255 0.000 0.757 105 L CB -0.466 41.788 42.059 0.324 0.000 0.899 105 L HN 0.285 nan 8.230 nan 0.000 0.434 106 R N 0.342 120.993 120.500 0.251 0.000 2.120 106 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 106 R C 2.100 178.400 176.300 0.001 0.000 1.123 106 R CA 1.372 57.533 56.100 0.102 0.000 0.975 106 R CB 0.061 30.423 30.300 0.102 0.000 0.866 106 R HN 0.501 nan 8.270 nan 0.000 0.446 107 E N 0.338 120.555 120.200 0.028 0.000 2.033 107 E HA -0.144 4.206 4.350 -0.000 0.000 0.189 107 E C 2.084 178.681 176.600 -0.005 0.000 0.979 107 E CA 0.918 57.319 56.400 0.002 0.000 0.802 107 E CB -0.157 29.548 29.700 0.008 0.000 0.763 107 E HN 0.297 nan 8.360 nan 0.000 0.449 108 L N 1.000 122.235 121.223 0.021 0.000 2.263 108 L HA -0.204 4.136 4.340 -0.000 0.000 0.216 108 L C 2.744 179.615 176.870 0.002 0.000 1.111 108 L CA 1.064 55.917 54.840 0.021 0.000 0.773 108 L CB -0.439 41.649 42.059 0.049 0.000 0.906 108 L HN 0.116 nan 8.230 nan 0.000 0.439 109 R N 0.080 120.559 120.500 -0.035 0.000 2.075 109 R HA -0.115 4.225 4.340 -0.000 0.000 0.226 109 R C 1.793 178.027 176.300 -0.110 0.000 1.114 109 R CA 1.394 57.424 56.100 -0.116 0.000 0.972 109 R CB 0.041 30.120 30.300 -0.369 0.000 0.869 109 R HN 0.349 nan 8.270 nan 0.000 0.437 110 D N 0.421 120.760 120.400 -0.102 0.000 2.123 110 D HA -0.193 4.447 4.640 -0.000 0.000 0.200 110 D C 1.571 177.842 176.300 -0.049 0.000 0.976 110 D CA 1.002 54.955 54.000 -0.078 0.000 0.831 110 D CB -0.266 40.494 40.800 -0.067 0.000 0.974 110 D HN 0.425 nan 8.370 nan 0.000 0.469 111 E N 0.378 120.556 120.200 -0.036 0.000 2.273 111 E HA -0.174 4.176 4.350 -0.000 0.000 0.198 111 E C 1.279 177.866 176.600 -0.021 0.000 1.002 111 E CA 1.332 57.719 56.400 -0.023 0.000 0.828 111 E CB -0.039 29.653 29.700 -0.014 0.000 0.747 111 E HN 0.345 nan 8.360 nan 0.000 0.491 112 G N -0.967 107.818 108.800 -0.025 0.000 2.258 112 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.233 112 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.233 112 G C 1.095 175.991 174.900 -0.007 0.000 1.006 112 G CA 0.577 45.665 45.100 -0.019 0.000 0.620 112 G HN 0.340 nan 8.290 nan 0.000 0.511 113 T N 0.689 115.241 114.554 -0.003 0.000 2.802 113 T HA 0.063 4.413 4.350 -0.000 0.000 0.269 113 T C 0.985 175.696 174.700 0.019 0.000 1.062 113 T CA 1.473 63.576 62.100 0.006 0.000 1.133 113 T CB -0.033 68.840 68.868 0.008 0.000 0.852 113 T HN 0.460 nan 8.240 nan 0.000 0.485 114 L N 1.118 122.357 121.223 0.027 0.000 2.386 114 L HA 0.429 4.769 4.340 -0.000 0.000 0.271 114 L C 0.207 177.104 176.870 0.045 0.000 0.993 114 L CA -0.964 53.910 54.840 0.056 0.000 0.819 114 L CB 2.126 44.252 42.059 0.112 0.000 1.294 114 L HN 0.021 nan 8.230 nan 0.000 0.414 115 S N -0.319 115.414 115.700 0.054 0.000 2.601 115 S HA 0.139 4.609 4.470 -0.000 0.000 0.271 115 S C 1.000 175.646 174.600 0.076 0.000 1.305 115 S CA -0.286 57.940 58.200 0.042 0.000 1.022 115 S CB 1.423 64.645 63.200 0.037 0.000 0.940 115 S HN 0.685 nan 8.310 nan 0.000 0.525 116 S N 0.537 116.264 115.700 0.045 0.000 2.641 116 S HA -0.047 4.423 4.470 -0.000 0.000 0.239 116 S C 1.294 175.971 174.600 0.128 0.000 0.972 116 S CA 0.616 58.863 58.200 0.079 0.000 0.954 116 S CB -0.568 62.640 63.200 0.013 0.000 0.767 116 S HN 0.760 nan 8.310 nan 0.000 0.539 117 S N 0.943 116.707 115.700 0.107 0.000 2.527 117 S HA 0.070 4.540 4.470 -0.000 0.000 0.227 117 S C 1.865 176.529 174.600 0.108 0.000 1.059 117 S CA -0.086 58.169 58.200 0.092 0.000 0.919 117 S CB -0.091 63.146 63.200 0.062 0.000 0.805 117 S HN 0.653 nan 8.310 nan 0.000 0.500 118 Q N -0.401 119.472 119.800 0.121 0.000 2.096 118 Q HA -0.037 4.303 4.340 -0.000 0.000 0.197 118 Q C 1.826 177.924 176.000 0.163 0.000 0.964 118 Q CA 1.348 57.227 55.803 0.126 0.000 0.838 118 Q CB -0.506 28.296 28.738 0.108 0.000 0.906 118 Q HN 0.701 nan 8.270 nan 0.000 0.444 119 Y N 2.306 122.643 120.300 0.062 0.000 2.081 119 Y HA -0.334 4.216 4.550 -0.000 0.000 0.280 119 Y C 2.531 178.494 175.900 0.106 0.000 1.163 119 Y CA 2.075 60.219 58.100 0.074 0.000 1.135 119 Y CB -0.153 38.325 38.460 0.029 0.000 0.970 119 Y HN -0.086 nan 8.280 nan 0.000 0.498 120 R N 0.841 121.361 120.500 0.032 0.000 2.094 120 R HA -0.225 4.115 4.340 -0.000 0.000 0.239 120 R C 2.063 178.358 176.300 -0.009 0.000 1.137 120 R CA 2.303 58.363 56.100 -0.067 0.000 0.943 120 R CB -1.268 29.060 30.300 0.047 0.000 0.850 120 R HN 0.588 nan 8.270 nan 0.000 0.433 121 D N -0.794 119.638 120.400 0.054 0.000 2.133 121 D HA -0.162 4.478 4.640 -0.000 0.000 0.195 121 D C 1.874 178.242 176.300 0.113 0.000 0.997 121 D CA 1.587 55.639 54.000 0.086 0.000 0.840 121 D CB -0.039 40.827 40.800 0.109 0.000 0.947 121 D HN 0.285 nan 8.370 nan 0.000 0.452 122 L N -0.770 120.526 121.223 0.122 0.000 2.072 122 L HA -0.130 4.210 4.340 -0.000 0.000 0.205 122 L C 2.200 179.170 176.870 0.166 0.000 1.079 122 L CA 0.928 55.883 54.840 0.190 0.000 0.752 122 L CB -0.595 41.549 42.059 0.141 0.000 0.906 122 L HN 0.222 nan 8.230 nan 0.000 0.436 123 Y N 1.348 121.543 120.300 -0.175 0.000 2.114 123 Y HA -0.347 4.203 4.550 -0.000 0.000 0.282 123 Y C 2.329 178.177 175.900 -0.088 0.000 1.165 123 Y CA 2.021 59.984 58.100 -0.229 0.000 1.148 123 Y CB -0.126 38.008 38.460 -0.542 0.000 0.972 123 Y HN 0.248 nan 8.280 nan 0.000 0.504 124 D N 0.027 120.510 120.400 0.138 0.000 2.117 124 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 124 D C 1.964 178.235 176.300 -0.047 0.000 0.987 124 D CA 1.559 55.596 54.000 0.061 0.000 0.829 124 D CB -0.240 40.604 40.800 0.073 0.000 0.961 124 D HN 0.408 nan 8.370 nan 0.000 0.460 125 K N 0.492 120.854 120.400 -0.063 0.000 2.211 125 K HA 0.020 4.340 4.320 -0.000 0.000 0.203 125 K C 2.054 178.420 176.600 -0.389 0.000 1.050 125 K CA 0.862 57.002 56.287 -0.246 0.000 0.945 125 K CB 0.054 32.356 32.500 -0.329 0.000 0.732 125 K HN 0.022 nan 8.250 nan 0.000 0.451 126 A N 1.091 123.802 122.820 -0.181 0.000 1.873 126 A HA -0.067 4.253 4.320 -0.000 0.000 0.215 126 A C 2.408 179.944 177.584 -0.079 0.000 1.186 126 A CA 1.775 53.750 52.037 -0.103 0.000 0.616 126 A CB -1.148 17.866 19.000 0.024 0.000 0.823 126 A HN 0.397 nan 8.150 nan 0.000 0.442 127 G N -0.797 107.930 108.800 -0.121 0.000 2.470 127 G HA2 0.082 4.042 3.960 -0.000 0.000 0.220 127 G HA3 0.082 4.042 3.960 -0.000 0.000 0.220 127 G C 1.261 176.195 174.900 0.056 0.000 1.121 127 G CA 1.103 46.212 45.100 0.014 0.000 0.766 127 G HN 0.759 nan 8.290 nan 0.000 0.553 128 G N -0.521 108.245 108.800 -0.058 0.000 2.985 128 G HA2 0.377 4.337 3.960 -0.000 0.000 0.209 128 G HA3 0.377 4.337 3.960 -0.000 0.000 0.209 128 G C 1.169 175.998 174.900 -0.119 0.000 1.165 128 G CA 0.417 45.458 45.100 -0.098 0.000 0.776 128 G HN 1.313 nan 8.290 nan 0.000 0.541 129 G N 0.381 109.148 108.800 -0.055 0.000 2.198 129 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.257 129 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.257 129 G C 0.856 175.637 174.900 -0.199 0.000 1.042 129 G CA 0.446 45.532 45.100 -0.022 0.000 0.791 129 G HN 0.402 nan 8.290 nan 0.000 0.502 130 E N -0.975 118.933 120.200 -0.485 0.000 2.285 130 E HA 0.080 4.430 4.350 -0.000 0.000 0.194 130 E C 0.638 176.814 176.600 -0.707 0.000 0.997 130 E CA 0.693 56.656 56.400 -0.729 0.000 0.845 130 E CB 0.063 29.070 29.700 -1.153 0.000 0.782 130 E HN 0.673 nan 8.360 nan 0.000 0.491 131 F N 0.982 120.884 119.950 -0.080 0.000 2.449 131 F HA 0.245 4.772 4.527 -0.000 0.000 0.342 131 F C 1.126 176.913 175.800 -0.021 0.000 1.127 131 F CA -1.075 56.885 58.000 -0.066 0.000 0.975 131 F CB 1.382 40.330 39.000 -0.088 0.000 1.146 131 F HN -0.308 nan 8.300 nan 0.000 0.444 132 D N 0.970 121.461 120.400 0.153 0.000 2.149 132 D HA -0.095 4.545 4.640 -0.000 0.000 0.198 132 D C 0.880 177.230 176.300 0.084 0.000 0.990 132 D CA 1.423 55.482 54.000 0.098 0.000 0.839 132 D CB 0.161 41.004 40.800 0.072 0.000 0.948 132 D HN 0.529 nan 8.370 nan 0.000 0.460 133 S N -2.136 113.616 115.700 0.087 0.000 2.757 133 S HA 0.326 4.796 4.470 -0.000 0.000 0.285 133 S C 0.766 175.380 174.600 0.023 0.000 1.196 133 S CA -0.716 57.508 58.200 0.040 0.000 0.856 133 S CB 1.497 64.712 63.200 0.023 0.000 1.212 133 S HN -0.181 nan 8.310 nan 0.000 0.516 134 V N 1.351 121.259 119.914 -0.010 0.000 2.307 134 V HA -0.028 4.092 4.120 -0.000 0.000 0.245 134 V C 3.031 179.102 176.094 -0.039 0.000 1.045 134 V CA 2.458 64.736 62.300 -0.036 0.000 1.024 134 V CB -1.494 30.309 31.823 -0.033 0.000 0.651 134 V HN 0.998 nan 8.190 nan 0.000 0.449 135 A N -0.215 122.594 122.820 -0.017 0.000 1.948 135 A HA -0.334 3.986 4.320 -0.000 0.000 0.220 135 A C 1.997 179.579 177.584 -0.003 0.000 1.177 135 A CA 2.436 54.466 52.037 -0.010 0.000 0.636 135 A CB -0.704 18.296 19.000 -0.000 0.000 0.815 135 A HN 0.601 nan 8.150 nan 0.000 0.449 136 D N -1.252 119.158 120.400 0.016 0.000 2.224 136 D HA -0.071 4.569 4.640 -0.000 0.000 0.205 136 D C 1.727 178.032 176.300 0.008 0.000 0.965 136 D CA 0.878 54.909 54.000 0.052 0.000 0.852 136 D CB -0.052 40.809 40.800 0.103 0.000 0.947 136 D HN 0.304 nan 8.370 nan 0.000 0.494 137 L N 0.797 121.945 121.223 -0.124 0.000 2.023 137 L HA -0.015 4.325 4.340 -0.000 0.000 0.205 137 L C 1.802 178.526 176.870 -0.244 0.000 1.073 137 L CA 1.697 56.264 54.840 -0.455 0.000 0.745 137 L CB -0.613 41.153 42.059 -0.487 0.000 0.900 137 L HN -0.003 nan 8.230 nan 0.000 0.435 138 E N -0.381 119.744 120.200 -0.125 0.000 2.070 138 E HA -0.273 4.077 4.350 -0.000 0.000 0.197 138 E C 2.261 178.842 176.600 -0.032 0.000 1.004 138 E CA 1.559 57.919 56.400 -0.067 0.000 0.805 138 E CB -0.261 29.414 29.700 -0.042 0.000 0.744 138 E HN 0.481 nan 8.360 nan 0.000 0.451 139 R N 0.032 120.529 120.500 -0.006 0.000 2.094 139 R HA -0.215 4.125 4.340 -0.000 0.000 0.239 139 R C 2.427 178.754 176.300 0.045 0.000 1.137 139 R CA 1.833 57.946 56.100 0.022 0.000 0.943 139 R CB -0.635 29.692 30.300 0.045 0.000 0.850 139 R HN 0.303 nan 8.270 nan 0.000 0.433 140 Y N 1.584 121.850 120.300 -0.056 0.000 2.165 140 Y HA -0.209 4.341 4.550 0.000 0.000 0.286 140 Y C 2.074 177.948 175.900 -0.043 0.000 1.155 140 Y CA 1.507 59.595 58.100 -0.021 0.000 1.164 140 Y CB -0.250 38.216 38.460 0.012 0.000 0.978 140 Y HN -0.029 nan 8.280 nan 0.000 0.513 141 I N 0.277 120.849 120.570 0.004 0.000 2.151 141 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 141 I C 0.632 176.680 176.117 -0.114 0.000 1.080 141 I CA 1.611 62.874 61.300 -0.062 0.000 1.339 141 I CB -0.580 37.404 38.000 -0.026 0.000 1.039 141 I HN 0.173 nan 8.210 nan 0.000 0.409 142 D N 2.665 123.016 120.400 -0.081 0.000 2.911 142 D HA 0.312 4.952 4.640 -0.000 0.000 0.233 142 D C 0.712 176.952 176.300 -0.101 0.000 1.134 142 D CA 0.707 54.664 54.000 -0.071 0.000 1.011 142 D CB -0.683 40.092 40.800 -0.042 0.000 1.174 142 D HN 0.373 nan 8.370 nan 0.000 0.440 143 A N 0.000 122.723 122.820 -0.161 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.925 52.037 -0.187 0.000 0.836 143 A CB 0.000 18.934 19.000 -0.110 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486