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 3nvw_1_A DATA FIRST_RESID 2 DATA SEQUENCE TADELVFFVN GKKVVEKNAD PETTLLAYLR RKLGLRGTKL GCGEGGCGAC DATA SEQUENCE TVMLSKYDRL QDKIIHFSAN ACLAPICTLH HVAVTTVEGI GSTKTRLHPV DATA SEQUENCE QERIAKSHGS QCGFCTPGIV MSMYTLLRNQ PEPTVEEIED AFQGNLCRCT DATA SEQUENCE GYRPILQGFR TFAK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.697 174.700 -0.004 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 2 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 3 A N 4.122 126.941 122.820 -0.002 0.000 2.327 3 A HA 0.662 4.983 4.320 0.002 0.000 0.283 3 A C 0.253 177.832 177.584 -0.008 0.000 1.127 3 A CA -0.556 51.477 52.037 -0.006 0.000 0.810 3 A CB 0.400 19.401 19.000 0.002 0.000 1.066 3 A HN 0.854 nan 8.150 nan 0.000 0.492 4 D N 1.366 121.752 120.400 -0.025 0.000 2.339 4 D HA 0.139 4.780 4.640 0.002 0.000 0.245 4 D C -0.087 176.204 176.300 -0.015 0.000 1.115 4 D CA 0.345 54.324 54.000 -0.034 0.000 0.917 4 D CB 0.829 41.579 40.800 -0.084 0.000 1.192 4 D HN 0.574 nan 8.370 nan 0.000 0.428 5 E N 0.572 120.779 120.200 0.011 0.000 2.360 5 E HA 0.164 4.515 4.350 0.002 0.000 0.269 5 E C -0.376 176.279 176.600 0.090 0.000 1.022 5 E CA -0.489 55.944 56.400 0.054 0.000 0.887 5 E CB 1.028 30.771 29.700 0.072 0.000 0.990 5 E HN 0.135 nan 8.360 nan 0.000 0.426 6 L N 4.039 125.343 121.223 0.135 0.000 2.275 6 L HA 0.294 4.635 4.340 0.002 0.000 0.288 6 L C -1.219 175.838 176.870 0.311 0.000 1.046 6 L CA -0.475 54.525 54.840 0.267 0.000 0.805 6 L CB 1.356 43.535 42.059 0.200 0.000 1.193 6 L HN 0.233 nan 8.230 nan 0.000 0.426 7 V N 7.059 127.229 119.914 0.427 0.000 2.443 7 V HA 0.567 4.688 4.120 0.002 0.000 0.293 7 V C -0.338 175.885 176.094 0.214 0.000 1.021 7 V CA -0.409 61.986 62.300 0.159 0.000 0.848 7 V CB 0.827 32.733 31.823 0.137 0.000 0.998 7 V HN 0.736 nan 8.190 nan 0.000 0.424 8 F N 2.574 122.483 119.950 -0.069 0.000 2.726 8 F HA 0.912 5.440 4.527 0.002 0.000 0.324 8 F C -1.648 174.088 175.800 -0.108 0.000 1.140 8 F CA -1.433 56.582 58.000 0.024 0.000 0.964 8 F CB 1.546 40.555 39.000 0.015 0.000 1.399 8 F HN 0.223 nan 8.300 nan 0.000 0.491 9 F N 0.858 120.869 119.950 0.100 0.000 2.532 9 F HA 0.723 5.252 4.527 0.002 0.000 0.321 9 F C -0.707 175.136 175.800 0.071 0.000 1.089 9 F CA -1.219 56.774 58.000 -0.013 0.000 0.926 9 F CB 2.329 41.328 39.000 -0.003 0.000 1.168 9 F HN 0.339 nan 8.300 nan 0.000 0.459 10 V N 3.153 123.145 119.914 0.130 0.000 2.443 10 V HA 0.296 4.418 4.120 0.002 0.000 0.293 10 V C -0.530 175.621 176.094 0.095 0.000 1.021 10 V CA -1.353 61.027 62.300 0.132 0.000 0.848 10 V CB 1.414 33.304 31.823 0.111 0.000 0.998 10 V HN 0.816 nan 8.190 nan 0.000 0.424 11 N N 4.031 122.781 118.700 0.084 0.000 2.716 11 N HA -0.226 4.515 4.740 0.002 0.000 0.250 11 N C 1.217 176.770 175.510 0.071 0.000 1.033 11 N CA 1.626 54.705 53.050 0.048 0.000 0.727 11 N CB -1.045 37.452 38.487 0.016 0.000 0.950 11 N HN 1.581 nan 8.380 nan 0.000 0.541 12 G N -1.146 107.730 108.800 0.127 0.000 2.199 12 G HA2 -0.372 3.589 3.960 0.002 0.000 0.254 12 G HA3 -0.372 3.589 3.960 0.002 0.000 0.254 12 G C -0.017 175.038 174.900 0.259 0.000 0.982 12 G CA 0.782 45.976 45.100 0.156 0.000 0.632 12 G HN 0.709 nan 8.290 nan 0.000 0.529 13 K N 0.970 121.478 120.400 0.179 0.000 2.185 13 K HA 0.516 4.838 4.320 0.002 0.000 0.269 13 K C 0.287 176.774 176.600 -0.188 0.000 0.987 13 K CA -0.741 55.575 56.287 0.048 0.000 0.865 13 K CB 0.729 33.217 32.500 -0.019 0.000 1.090 13 K HN 0.147 nan 8.250 nan 0.000 0.450 14 K N 3.167 123.296 120.400 -0.451 0.000 2.412 14 K HA 0.105 4.426 4.320 0.002 0.000 0.281 14 K C -1.084 175.127 176.600 -0.647 0.000 1.027 14 K CA -0.400 55.248 56.287 -1.065 0.000 0.989 14 K CB 0.793 32.784 32.500 -0.848 0.000 0.935 14 K HN 0.324 nan 8.250 nan 0.000 0.475 15 V N 5.377 124.828 119.914 -0.772 0.000 2.384 15 V HA 0.245 4.366 4.120 0.002 0.000 0.287 15 V C -0.665 175.132 176.094 -0.496 0.000 1.020 15 V CA -0.910 61.014 62.300 -0.627 0.000 0.850 15 V CB 1.690 32.907 31.823 -1.010 0.000 0.987 15 V HN 0.523 nan 8.190 nan 0.000 0.436 16 V N 4.120 123.878 119.914 -0.260 0.000 2.293 16 V HA 0.391 4.512 4.120 0.002 0.000 0.275 16 V C -0.111 175.965 176.094 -0.030 0.000 1.021 16 V CA -0.577 61.651 62.300 -0.121 0.000 0.815 16 V CB 1.445 33.222 31.823 -0.077 0.000 1.025 16 V HN 0.916 nan 8.190 nan 0.000 0.448 17 E N 4.079 124.295 120.200 0.027 0.000 2.046 17 E HA 0.321 4.673 4.350 0.002 0.000 0.279 17 E C 0.732 177.386 176.600 0.091 0.000 0.989 17 E CA -0.133 56.333 56.400 0.110 0.000 0.798 17 E CB 1.134 30.942 29.700 0.180 0.000 1.086 17 E HN 0.513 nan 8.360 nan 0.000 0.399 18 K N 3.007 123.450 120.400 0.071 0.000 2.296 18 K HA 0.125 4.446 4.320 0.002 0.000 0.200 18 K C 0.008 176.639 176.600 0.052 0.000 1.048 18 K CA 0.479 56.797 56.287 0.052 0.000 0.966 18 K CB 0.318 32.839 32.500 0.036 0.000 0.754 18 K HN 0.373 nan 8.250 nan 0.000 0.466 19 N N 0.911 119.652 118.700 0.068 0.000 2.679 19 N HA 0.148 4.890 4.740 0.002 0.000 0.302 19 N C -1.315 174.244 175.510 0.081 0.000 1.941 19 N CA -0.099 52.987 53.050 0.061 0.000 0.875 19 N CB 1.543 40.060 38.487 0.050 0.000 1.278 19 N HN 0.020 nan 8.380 nan 0.000 0.490 20 A N 0.781 123.651 122.820 0.083 0.000 2.524 20 A HA 0.021 4.343 4.320 0.002 0.000 0.250 20 A C 0.316 177.937 177.584 0.061 0.000 1.078 20 A CA 0.278 52.368 52.037 0.088 0.000 0.761 20 A CB 0.341 19.379 19.000 0.063 0.000 1.012 20 A HN 0.290 nan 8.150 nan 0.000 0.500 21 D N 3.311 123.755 120.400 0.072 0.000 2.249 21 D HA 0.292 4.934 4.640 0.002 0.000 0.246 21 D C -1.675 174.646 176.300 0.036 0.000 1.114 21 D CA -1.740 52.290 54.000 0.050 0.000 0.854 21 D CB 1.471 42.305 40.800 0.057 0.000 1.132 21 D HN 0.169 nan 8.370 nan 0.000 0.461 22 P HA -0.109 nan 4.420 nan 0.000 0.220 22 P C 0.576 177.882 177.300 0.010 0.000 1.144 22 P CA 1.027 64.131 63.100 0.006 0.000 0.800 22 P CB 0.332 32.033 31.700 0.002 0.000 0.772 23 E N -1.571 118.641 120.200 0.020 0.000 2.435 23 E HA 0.002 4.353 4.350 0.002 0.000 0.195 23 E C 0.122 176.741 176.600 0.032 0.000 1.029 23 E CA 0.385 56.798 56.400 0.022 0.000 0.865 23 E CB -0.293 29.421 29.700 0.024 0.000 0.833 23 E HN 0.224 nan 8.360 nan 0.000 0.510 24 T N 2.383 116.964 114.554 0.045 0.000 2.799 24 T HA 0.068 4.420 4.350 0.002 0.000 0.296 24 T C 0.365 175.095 174.700 0.049 0.000 0.947 24 T CA -0.142 62.001 62.100 0.072 0.000 1.141 24 T CB 0.861 69.809 68.868 0.134 0.000 0.891 24 T HN 0.147 nan 8.240 nan 0.000 0.533 25 T N 1.734 116.322 114.554 0.056 0.000 2.904 25 T HA 0.268 4.619 4.350 0.002 0.000 0.290 25 T C 1.404 176.138 174.700 0.056 0.000 1.018 25 T CA -1.000 61.123 62.100 0.037 0.000 1.075 25 T CB 0.724 69.616 68.868 0.040 0.000 0.986 25 T HN 0.267 nan 8.240 nan 0.000 0.523 26 L N 1.827 123.055 121.223 0.008 0.000 2.042 26 L HA 0.024 4.365 4.340 0.002 0.000 0.210 26 L C 2.194 179.123 176.870 0.098 0.000 1.076 26 L CA 1.621 56.473 54.840 0.019 0.000 0.749 26 L CB -1.337 40.694 42.059 -0.045 0.000 0.893 26 L HN 0.793 nan 8.230 nan 0.000 0.432 27 L N -0.058 121.205 121.223 0.068 0.000 2.012 27 L HA -0.139 4.203 4.340 0.002 0.000 0.210 27 L C 2.513 179.434 176.870 0.085 0.000 1.073 27 L CA 2.195 57.075 54.840 0.068 0.000 0.748 27 L CB -1.158 40.931 42.059 0.049 0.000 0.891 27 L HN 0.299 nan 8.230 nan 0.000 0.431 28 A N -1.689 121.185 122.820 0.091 0.000 1.902 28 A HA -0.282 4.039 4.320 0.002 0.000 0.217 28 A C 2.297 179.942 177.584 0.103 0.000 1.181 28 A CA 1.863 53.950 52.037 0.084 0.000 0.623 28 A CB -1.166 17.881 19.000 0.080 0.000 0.818 28 A HN 0.614 nan 8.150 nan 0.000 0.443 29 Y N 0.246 120.575 120.300 0.049 0.000 2.163 29 Y HA -0.138 4.413 4.550 0.002 0.000 0.288 29 Y C 2.103 178.051 175.900 0.080 0.000 1.136 29 Y CA 1.857 60.005 58.100 0.080 0.000 1.147 29 Y CB -0.199 38.337 38.460 0.128 0.000 0.987 29 Y HN 0.228 nan 8.280 nan 0.000 0.509 30 L N -0.442 120.932 121.223 0.252 0.000 1.989 30 L HA -0.269 4.072 4.340 0.002 0.000 0.211 30 L C 2.561 179.464 176.870 0.054 0.000 1.071 30 L CA 1.754 56.689 54.840 0.158 0.000 0.749 30 L CB -0.513 41.621 42.059 0.125 0.000 0.890 30 L HN 0.134 nan 8.230 nan 0.000 0.431 31 R N -0.488 120.036 120.500 0.039 0.000 2.073 31 R HA -0.041 4.300 4.340 0.002 0.000 0.229 31 R C 2.187 178.477 176.300 -0.016 0.000 1.120 31 R CA 1.077 57.184 56.100 0.012 0.000 0.967 31 R CB -0.080 30.234 30.300 0.022 0.000 0.862 31 R HN 0.326 nan 8.270 nan 0.000 0.436 32 R N -0.492 119.985 120.500 -0.037 0.000 2.335 32 R HA 0.105 4.446 4.340 0.002 0.000 0.210 32 R C 1.690 177.915 176.300 -0.127 0.000 0.892 32 R CA 0.246 56.310 56.100 -0.059 0.000 1.048 32 R CB 0.496 30.776 30.300 -0.032 0.000 1.067 32 R HN 0.014 nan 8.270 nan 0.000 0.524 33 K N 0.598 120.860 120.400 -0.229 0.000 2.286 33 K HA 0.177 4.498 4.320 0.002 0.000 0.203 33 K C 1.505 177.954 176.600 -0.251 0.000 1.078 33 K CA 0.246 56.320 56.287 -0.355 0.000 0.957 33 K CB 0.452 32.453 32.500 -0.833 0.000 1.018 33 K HN -0.034 nan 8.250 nan 0.000 0.484 34 L N 0.184 121.293 121.223 -0.189 0.000 2.509 34 L HA 0.243 4.584 4.340 0.002 0.000 0.222 34 L C 0.893 177.739 176.870 -0.040 0.000 1.123 34 L CA 0.537 55.334 54.840 -0.072 0.000 0.856 34 L CB 0.166 42.241 42.059 0.026 0.000 0.985 34 L HN 0.593 nan 8.230 nan 0.000 0.456 35 G N 1.212 109.987 108.800 -0.042 0.000 2.198 35 G HA2 -0.290 3.672 3.960 0.002 0.000 0.260 35 G HA3 -0.290 3.672 3.960 0.002 0.000 0.260 35 G C 0.092 174.985 174.900 -0.011 0.000 1.025 35 G CA -0.096 44.989 45.100 -0.025 0.000 0.769 35 G HN 0.264 nan 8.290 nan 0.000 0.507 36 L N -0.250 120.972 121.223 -0.001 0.000 2.314 36 L HA 0.491 4.832 4.340 0.002 0.000 0.275 36 L C 1.445 178.314 176.870 -0.001 0.000 1.068 36 L CA -0.728 54.114 54.840 0.003 0.000 0.894 36 L CB 1.054 43.123 42.059 0.017 0.000 1.275 36 L HN 0.066 nan 8.230 nan 0.000 0.432 37 R N 1.110 121.605 120.500 -0.009 0.000 2.359 37 R HA 0.118 4.459 4.340 0.002 0.000 0.231 37 R C 1.931 178.207 176.300 -0.039 0.000 0.913 37 R CA 0.224 56.317 56.100 -0.013 0.000 1.075 37 R CB 0.413 30.713 30.300 0.000 0.000 1.087 37 R HN 0.731 nan 8.270 nan 0.000 0.515 38 G N -0.156 108.617 108.800 -0.044 0.000 2.422 38 G HA2 -0.163 3.799 3.960 0.002 0.000 0.218 38 G HA3 -0.163 3.799 3.960 0.002 0.000 0.218 38 G C 0.442 175.278 174.900 -0.107 0.000 1.140 38 G CA 0.517 45.575 45.100 -0.071 0.000 0.775 38 G HN 0.213 nan 8.290 nan 0.000 0.545 39 T N 2.256 116.763 114.554 -0.078 0.000 2.851 39 T HA 0.435 4.787 4.350 0.002 0.000 0.298 39 T C -0.080 174.554 174.700 -0.110 0.000 0.977 39 T CA -0.128 61.923 62.100 -0.082 0.000 1.126 39 T CB 1.443 70.292 68.868 -0.031 0.000 0.916 39 T HN -0.020 nan 8.240 nan 0.000 0.529 40 K N 2.026 122.323 120.400 -0.172 0.000 2.221 40 K HA 0.520 4.842 4.320 0.002 0.000 0.243 40 K C -0.626 175.953 176.600 -0.035 0.000 0.968 40 K CA -1.162 54.994 56.287 -0.219 0.000 0.846 40 K CB 1.989 34.052 32.500 -0.728 0.000 1.141 40 K HN 0.396 nan 8.250 nan 0.000 0.434 41 L N 0.669 121.945 121.223 0.088 0.000 2.264 41 L HA 0.454 4.795 4.340 0.002 0.000 0.289 41 L C 0.747 177.774 176.870 0.261 0.000 1.044 41 L CA 0.615 55.541 54.840 0.144 0.000 0.807 41 L CB 1.094 43.231 42.059 0.130 0.000 1.192 41 L HN 0.837 nan 8.230 nan 0.000 0.425 42 G N 2.147 111.065 108.800 0.197 0.000 2.815 42 G HA2 0.118 4.079 3.960 0.002 0.000 0.215 42 G HA3 0.118 4.079 3.960 0.002 0.000 0.215 42 G C 0.683 175.656 174.900 0.121 0.000 1.054 42 G CA 0.664 45.889 45.100 0.208 0.000 0.832 42 G HN 0.904 nan 8.290 nan 0.000 0.557 43 C N -3.907 115.450 119.300 0.095 0.000 4.811 43 C HA 0.525 4.986 4.460 0.002 0.000 0.521 43 C C 1.973 176.997 174.990 0.057 0.000 1.226 43 C CA 0.705 59.764 59.018 0.069 0.000 2.495 43 C CB 0.186 27.965 27.740 0.066 0.000 3.413 43 C HN 1.550 nan 8.230 nan 0.000 0.465 44 G N 2.645 111.480 108.800 0.058 0.000 2.168 44 G HA2 -0.275 3.686 3.960 0.002 0.000 0.263 44 G HA3 -0.275 3.686 3.960 0.002 0.000 0.263 44 G C 0.213 175.137 174.900 0.041 0.000 0.977 44 G CA 1.292 46.420 45.100 0.048 0.000 0.659 44 G HN 1.239 nan 8.290 nan 0.000 0.533 45 E N -1.789 118.436 120.200 0.042 0.000 2.810 45 E HA 0.456 4.807 4.350 0.002 0.000 0.214 45 E C 1.423 178.045 176.600 0.037 0.000 0.980 45 E CA 0.271 56.693 56.400 0.036 0.000 1.159 45 E CB 0.317 30.037 29.700 0.033 0.000 1.047 45 E HN 1.522 nan 8.360 nan 0.000 0.484 46 G N 0.492 109.318 108.800 0.043 0.000 2.179 46 G HA2 -0.328 3.633 3.960 0.002 0.000 0.260 46 G HA3 -0.328 3.633 3.960 0.002 0.000 0.260 46 G C 0.930 175.860 174.900 0.049 0.000 0.977 46 G CA 0.081 45.208 45.100 0.044 0.000 0.641 46 G HN 0.575 nan 8.290 nan 0.000 0.533 47 G N -0.491 108.341 108.800 0.053 0.000 2.744 47 G HA2 0.229 4.190 3.960 0.002 0.000 0.211 47 G HA3 0.229 4.190 3.960 0.002 0.000 0.211 47 G C 1.775 176.721 174.900 0.075 0.000 1.146 47 G CA 1.975 47.110 45.100 0.058 0.000 0.787 47 G HN 1.520 nan 8.290 nan 0.000 0.534 48 C N -2.087 117.263 119.300 0.083 0.000 2.935 48 C HA 0.560 5.021 4.460 0.002 0.000 0.308 48 C C 2.280 177.338 174.990 0.113 0.000 1.263 48 C CA 0.640 59.720 59.018 0.103 0.000 1.738 48 C CB -0.110 27.695 27.740 0.108 0.000 2.237 48 C HN 1.045 nan 8.230 nan 0.000 0.600 49 G N 1.102 109.960 108.800 0.096 0.000 2.175 49 G HA2 -0.206 3.756 3.960 0.002 0.000 0.265 49 G HA3 -0.206 3.756 3.960 0.002 0.000 0.265 49 G C 1.282 176.230 174.900 0.081 0.000 0.979 49 G CA 0.870 46.026 45.100 0.094 0.000 0.663 49 G HN 1.524 nan 8.290 nan 0.000 0.533 50 A N -0.282 122.583 122.820 0.075 0.000 2.076 50 A HA 0.072 4.394 4.320 0.002 0.000 0.220 50 A C 2.490 180.064 177.584 -0.018 0.000 1.160 50 A CA 2.377 54.431 52.037 0.027 0.000 0.653 50 A CB -0.836 18.198 19.000 0.056 0.000 0.801 50 A HN 1.847 nan 8.150 nan 0.000 0.455 51 C N -1.945 117.365 119.300 0.016 0.000 2.780 51 C HA 0.375 4.836 4.460 0.002 0.000 0.287 51 C C 0.773 175.772 174.990 0.014 0.000 1.288 51 C CA -0.437 58.586 59.018 0.007 0.000 1.713 51 C CB -2.086 25.670 27.740 0.027 0.000 1.955 51 C HN 0.314 nan 8.230 nan 0.000 0.613 52 T N 2.889 117.457 114.554 0.023 0.000 2.888 52 T HA 0.425 4.776 4.350 0.002 0.000 0.301 52 T C 0.351 175.056 174.700 0.009 0.000 1.001 52 T CA 0.610 62.728 62.100 0.030 0.000 1.147 52 T CB 0.767 69.668 68.868 0.055 0.000 0.931 52 T HN 0.831 nan 8.240 nan 0.000 0.541 53 V N 1.368 121.283 119.914 0.002 0.000 3.141 53 V HA 0.735 4.857 4.120 0.002 0.000 0.312 53 V C -0.459 175.615 176.094 -0.033 0.000 1.157 53 V CA -1.509 60.779 62.300 -0.019 0.000 1.041 53 V CB 2.242 34.053 31.823 -0.020 0.000 1.071 53 V HN 0.855 nan 8.190 nan 0.000 0.441 54 M N 2.150 121.722 119.600 -0.047 0.000 2.300 54 M HA 0.641 5.122 4.480 0.002 0.000 0.348 54 M C -1.576 174.626 176.300 -0.164 0.000 1.151 54 M CA -0.583 54.669 55.300 -0.081 0.000 1.046 54 M CB 1.263 33.868 32.600 0.008 0.000 1.647 54 M HN 0.721 nan 8.290 nan 0.000 0.451 55 L N 2.999 123.984 121.223 -0.396 0.000 2.334 55 L HA 0.626 4.968 4.340 0.002 0.000 0.276 55 L C -0.647 175.907 176.870 -0.527 0.000 1.014 55 L CA -0.622 53.914 54.840 -0.507 0.000 0.815 55 L CB 2.240 43.848 42.059 -0.753 0.000 1.268 55 L HN 0.692 nan 8.230 nan 0.000 0.428 56 S N 1.959 117.527 115.700 -0.221 0.000 2.536 56 S HA 0.700 5.172 4.470 0.002 0.000 0.287 56 S C -1.153 173.419 174.600 -0.047 0.000 1.101 56 S CA -0.923 57.222 58.200 -0.090 0.000 0.950 56 S CB 2.325 65.593 63.200 0.113 0.000 1.056 56 S HN 0.634 nan 8.310 nan 0.000 0.481 57 K N 0.627 121.012 120.400 -0.025 0.000 2.555 57 K HA 0.396 4.717 4.320 0.002 0.000 0.279 57 K C -1.884 174.734 176.600 0.029 0.000 0.986 57 K CA -0.970 55.343 56.287 0.042 0.000 0.880 57 K CB 1.225 33.789 32.500 0.107 0.000 1.474 57 K HN 0.544 nan 8.250 nan 0.000 0.433 58 Y N 2.044 122.324 120.300 -0.033 0.000 2.486 58 Y HA 0.096 4.648 4.550 0.003 0.000 0.348 58 Y C -0.388 175.510 175.900 -0.004 0.000 1.000 58 Y CA -0.116 57.963 58.100 -0.035 0.000 1.253 58 Y CB 0.695 39.131 38.460 -0.039 0.000 1.140 58 Y HN 0.637 nan 8.280 nan 0.000 0.526 59 D N 6.133 126.286 120.400 -0.411 0.000 2.374 59 D HA 0.041 4.683 4.640 0.002 0.000 0.240 59 D C 1.126 177.214 176.300 -0.353 0.000 1.229 59 D CA 0.109 53.948 54.000 -0.268 0.000 0.895 59 D CB 0.564 41.234 40.800 -0.217 0.000 1.046 59 D HN 0.780 nan 8.370 nan 0.000 0.498 60 R N 3.079 123.540 120.500 -0.065 0.000 2.189 60 R HA -0.091 4.251 4.340 0.002 0.000 0.223 60 R C 1.664 177.967 176.300 0.005 0.000 1.092 60 R CA 0.737 56.884 56.100 0.077 0.000 0.989 60 R CB 0.111 30.505 30.300 0.158 0.000 0.876 60 R HN 0.377 nan 8.270 nan 0.000 0.457 61 L N -0.133 121.062 121.223 -0.045 0.000 2.354 61 L HA 0.050 4.391 4.340 0.002 0.000 0.212 61 L C 1.642 178.470 176.870 -0.070 0.000 1.091 61 L CA 1.334 56.148 54.840 -0.042 0.000 0.828 61 L CB 0.229 42.265 42.059 -0.038 0.000 0.973 61 L HN 0.121 nan 8.230 nan 0.000 0.461 62 Q N -1.152 118.573 119.800 -0.125 0.000 2.384 62 Q HA 0.005 4.346 4.340 0.002 0.000 0.207 62 Q C -0.220 175.684 176.000 -0.159 0.000 0.904 62 Q CA 0.284 56.006 55.803 -0.135 0.000 0.933 62 Q CB 0.588 29.231 28.738 -0.158 0.000 1.077 62 Q HN 0.343 nan 8.270 nan 0.000 0.522 63 D N 1.595 121.866 120.400 -0.215 0.000 2.800 63 D HA -0.149 4.493 4.640 0.002 0.000 0.232 63 D C -0.524 175.596 176.300 -0.301 0.000 1.137 63 D CA 1.332 55.223 54.000 -0.182 0.000 0.718 63 D CB -0.879 39.920 40.800 -0.001 0.000 1.084 63 D HN 0.476 nan 8.370 nan 0.000 0.432 64 K N -1.379 118.644 120.400 -0.628 0.000 2.575 64 K HA 0.584 4.906 4.320 0.002 0.000 0.279 64 K C -0.341 175.952 176.600 -0.513 0.000 0.969 64 K CA -0.995 55.039 56.287 -0.422 0.000 0.868 64 K CB 1.170 33.555 32.500 -0.192 0.000 1.457 64 K HN -0.072 nan 8.250 nan 0.000 0.426 65 I N 2.871 123.313 120.570 -0.213 0.000 2.556 65 I HA 0.165 4.336 4.170 0.002 0.000 0.284 65 I C 0.337 176.266 176.117 -0.313 0.000 1.114 65 I CA -0.429 60.754 61.300 -0.196 0.000 1.418 65 I CB 0.247 38.184 38.000 -0.104 0.000 1.394 65 I HN 0.514 nan 8.210 nan 0.000 0.552 66 I N 3.379 123.753 120.570 -0.328 0.000 2.740 66 I HA 0.575 4.747 4.170 0.002 0.000 0.303 66 I C -0.892 175.009 176.117 -0.360 0.000 1.044 66 I CA -0.672 60.474 61.300 -0.257 0.000 1.064 66 I CB 2.079 40.057 38.000 -0.038 0.000 1.249 66 I HN 0.421 nan 8.210 nan 0.000 0.433 67 H N 5.145 124.277 119.070 0.103 0.000 2.667 67 H HA 0.657 5.214 4.556 0.002 0.000 0.353 67 H C -1.327 174.084 175.328 0.138 0.000 1.072 67 H CA -0.427 55.630 56.048 0.014 0.000 1.214 67 H CB 2.031 31.763 29.762 -0.050 0.000 1.600 67 H HN 0.748 nan 8.280 nan 0.000 0.527 68 F N -0.703 119.293 119.950 0.078 0.000 2.713 68 F HA 0.512 5.040 4.527 0.002 0.000 0.311 68 F C -0.447 175.366 175.800 0.021 0.000 1.141 68 F CA -1.250 56.763 58.000 0.021 0.000 0.939 68 F CB 1.013 40.009 39.000 -0.008 0.000 1.325 68 F HN 0.366 nan 8.300 nan 0.000 0.453 69 S N 1.195 116.998 115.700 0.172 0.000 2.610 69 S HA 0.929 5.400 4.470 0.002 0.000 0.273 69 S C -0.499 174.201 174.600 0.167 0.000 1.274 69 S CA 0.033 58.282 58.200 0.081 0.000 1.023 69 S CB 1.411 64.643 63.200 0.052 0.000 0.962 69 S HN 1.692 nan 8.310 nan 0.000 0.523 70 A N 1.638 124.509 122.820 0.084 0.000 2.594 70 A HA 0.645 4.967 4.320 0.002 0.000 0.295 70 A C -1.091 176.528 177.584 0.058 0.000 1.071 70 A CA -1.069 51.031 52.037 0.105 0.000 0.685 70 A CB 0.989 20.062 19.000 0.123 0.000 1.285 70 A HN 0.775 nan 8.150 nan 0.000 0.405 71 N N 1.396 120.131 118.700 0.058 0.000 2.411 71 N HA 0.335 5.077 4.740 0.002 0.000 0.259 71 N C 1.131 176.661 175.510 0.034 0.000 1.103 71 N CA 0.593 53.670 53.050 0.044 0.000 0.954 71 N CB 1.683 40.198 38.487 0.046 0.000 1.085 71 N HN 0.764 nan 8.380 nan 0.000 0.485 72 A N 1.826 124.662 122.820 0.026 0.000 2.070 72 A HA -0.167 4.154 4.320 0.002 0.000 0.220 72 A C 2.254 179.853 177.584 0.026 0.000 1.159 72 A CA 1.169 53.218 52.037 0.020 0.000 0.656 72 A CB -0.604 18.409 19.000 0.022 0.000 0.800 72 A HN 0.879 nan 8.150 nan 0.000 0.453 73 C N -2.090 117.230 119.300 0.033 0.000 2.432 73 C HA 0.236 4.698 4.460 0.002 0.000 0.282 73 C C 2.016 177.025 174.990 0.031 0.000 1.388 73 C CA 0.806 59.846 59.018 0.037 0.000 1.777 73 C CB -1.411 26.355 27.740 0.043 0.000 1.882 73 C HN 0.453 nan 8.230 nan 0.000 0.520 74 L N 0.518 121.757 121.223 0.027 0.000 2.701 74 L HA 0.360 4.702 4.340 0.002 0.000 0.238 74 L C 1.583 178.460 176.870 0.012 0.000 1.106 74 L CA 0.260 55.113 54.840 0.021 0.000 0.898 74 L CB -0.204 41.870 42.059 0.025 0.000 1.188 74 L HN 0.228 nan 8.230 nan 0.000 0.508 75 A N 1.732 124.557 122.820 0.007 0.000 2.395 75 A HA 0.437 4.759 4.320 0.002 0.000 0.286 75 A C -2.363 175.200 177.584 -0.036 0.000 1.193 75 A CA -1.104 50.926 52.037 -0.011 0.000 0.852 75 A CB -0.492 18.497 19.000 -0.018 0.000 1.118 75 A HN -0.095 nan 8.150 nan 0.000 0.524 76 P HA 0.111 nan 4.420 nan 0.000 0.271 76 P C 1.191 178.418 177.300 -0.121 0.000 1.216 76 P CA -0.323 62.744 63.100 -0.054 0.000 0.771 76 P CB 0.501 32.179 31.700 -0.037 0.000 0.864 77 I N 0.054 120.525 120.570 -0.165 0.000 2.423 77 I HA -0.239 3.933 4.170 0.002 0.000 0.254 77 I C 1.124 177.085 176.117 -0.260 0.000 1.151 77 I CA 1.556 62.650 61.300 -0.344 0.000 1.421 77 I CB -0.977 36.772 38.000 -0.418 0.000 1.079 77 I HN 0.156 nan 8.210 nan 0.000 0.431 78 C N 1.959 121.183 119.300 -0.126 0.000 2.466 78 C HA -0.032 4.430 4.460 0.002 0.000 0.283 78 C C 2.820 177.777 174.990 -0.055 0.000 1.472 78 C CA 1.353 60.328 59.018 -0.072 0.000 1.765 78 C CB -1.820 25.895 27.740 -0.042 0.000 1.724 78 C HN 0.726 nan 8.230 nan 0.000 0.560 79 T N -2.307 112.206 114.554 -0.069 0.000 3.100 79 T HA 0.162 4.513 4.350 0.002 0.000 0.253 79 T C 0.993 175.680 174.700 -0.023 0.000 1.118 79 T CA 0.668 62.748 62.100 -0.033 0.000 1.058 79 T CB -0.265 68.590 68.868 -0.022 0.000 0.953 79 T HN 0.496 nan 8.240 nan 0.000 0.515 80 L N 0.587 121.757 121.223 -0.089 0.000 2.741 80 L HA 0.372 4.713 4.340 0.002 0.000 0.237 80 L C 0.571 177.467 176.870 0.043 0.000 1.178 80 L CA -0.663 54.112 54.840 -0.109 0.000 0.973 80 L CB -0.568 41.242 42.059 -0.415 0.000 1.255 80 L HN 0.280 nan 8.230 nan 0.000 0.498 81 H N 0.526 119.602 119.070 0.009 0.000 3.070 81 H HA -0.043 4.515 4.556 0.002 0.000 0.313 81 H C 0.379 175.818 175.328 0.185 0.000 0.997 81 H CA 0.551 56.645 56.048 0.077 0.000 1.438 81 H CB 0.120 29.848 29.762 -0.055 0.000 1.455 81 H HN 0.151 nan 8.280 nan 0.000 0.575 82 H N 0.709 119.654 119.070 -0.209 0.000 2.899 82 H HA -0.165 4.392 4.556 0.002 0.000 0.282 82 H C -0.706 174.665 175.328 0.072 0.000 1.198 82 H CA 0.765 56.780 56.048 -0.055 0.000 1.140 82 H CB -2.122 27.590 29.762 -0.084 0.000 1.317 82 H HN 0.238 nan 8.280 nan 0.000 0.375 83 V N -0.738 119.316 119.914 0.233 0.000 2.630 83 V HA 0.803 4.925 4.120 0.002 0.000 0.305 83 V C 0.682 176.908 176.094 0.221 0.000 1.046 83 V CA -0.431 61.967 62.300 0.163 0.000 0.934 83 V CB 2.178 34.057 31.823 0.093 0.000 1.003 83 V HN 0.503 nan 8.190 nan 0.000 0.451 84 A N 3.647 126.546 122.820 0.131 0.000 2.288 84 A HA 0.784 5.106 4.320 0.002 0.000 0.320 84 A C -0.662 176.981 177.584 0.100 0.000 1.217 84 A CA -0.466 51.668 52.037 0.161 0.000 0.840 84 A CB 1.062 20.099 19.000 0.061 0.000 1.179 84 A HN 0.643 nan 8.150 nan 0.000 0.504 85 V N 2.297 122.303 119.914 0.153 0.000 2.472 85 V HA 0.558 4.679 4.120 0.002 0.000 0.290 85 V C 0.210 176.340 176.094 0.061 0.000 1.037 85 V CA -0.228 62.122 62.300 0.083 0.000 0.908 85 V CB 1.694 33.598 31.823 0.134 0.000 0.985 85 V HN 0.910 nan 8.190 nan 0.000 0.454 86 T N 3.183 117.740 114.554 0.006 0.000 2.809 86 T HA 0.564 4.915 4.350 0.002 0.000 0.284 86 T C 0.131 174.792 174.700 -0.065 0.000 0.992 86 T CA -0.499 61.581 62.100 -0.032 0.000 0.957 86 T CB 1.486 70.322 68.868 -0.052 0.000 0.942 86 T HN 0.938 nan 8.240 nan 0.000 0.439 87 T N -0.786 113.726 114.554 -0.070 0.000 2.922 87 T HA 0.460 4.812 4.350 0.002 0.000 0.281 87 T C 1.531 176.150 174.700 -0.135 0.000 1.005 87 T CA -0.654 61.400 62.100 -0.076 0.000 0.982 87 T CB 1.084 69.932 68.868 -0.034 0.000 1.158 87 T HN 0.183 nan 8.240 nan 0.000 0.566 88 V N 1.433 121.279 119.914 -0.114 0.000 2.392 88 V HA -0.144 3.978 4.120 0.002 0.000 0.249 88 V C 2.559 178.582 176.094 -0.119 0.000 1.059 88 V CA 2.530 64.753 62.300 -0.129 0.000 1.051 88 V CB -1.019 30.755 31.823 -0.082 0.000 0.658 88 V HN 0.962 nan 8.190 nan 0.000 0.455 89 E N -0.039 120.111 120.200 -0.083 0.000 2.482 89 E HA -0.013 4.338 4.350 0.002 0.000 0.196 89 E C 1.998 178.555 176.600 -0.071 0.000 1.047 89 E CA 1.065 57.428 56.400 -0.061 0.000 0.869 89 E CB -0.562 29.117 29.700 -0.036 0.000 0.836 89 E HN 0.609 nan 8.360 nan 0.000 0.520 90 G N 2.105 110.841 108.800 -0.107 0.000 2.712 90 G HA2 0.010 3.971 3.960 0.002 0.000 0.212 90 G HA3 0.010 3.971 3.960 0.002 0.000 0.212 90 G C 1.622 176.428 174.900 -0.158 0.000 1.142 90 G CA 0.556 45.590 45.100 -0.110 0.000 0.789 90 G HN 0.449 nan 8.290 nan 0.000 0.535 91 I N -3.591 116.840 120.570 -0.232 0.000 4.070 91 I HA 0.597 4.768 4.170 0.002 0.000 0.328 91 I C 0.663 176.747 176.117 -0.055 0.000 1.298 91 I CA 0.182 61.313 61.300 -0.281 0.000 1.173 91 I CB 0.903 38.446 38.000 -0.762 0.000 1.051 91 I HN 0.069 nan 8.210 nan 0.000 0.409 92 G N 0.803 109.583 108.800 -0.033 0.000 2.340 92 G HA2 0.446 4.407 3.960 0.002 0.000 0.300 92 G HA3 0.446 4.407 3.960 0.002 0.000 0.300 92 G C -1.296 173.609 174.900 0.009 0.000 1.488 92 G CA 0.009 45.126 45.100 0.028 0.000 0.878 92 G HN 0.523 nan 8.290 nan 0.000 0.618 93 S N -1.899 113.813 115.700 0.019 0.000 2.588 93 S HA 0.678 5.149 4.470 0.002 0.000 0.269 93 S C 0.941 175.551 174.600 0.017 0.000 1.157 93 S CA 0.650 58.857 58.200 0.013 0.000 0.824 93 S CB 1.285 64.487 63.200 0.003 0.000 1.126 93 S HN 2.068 nan 8.310 nan 0.000 0.464 94 T N -1.082 113.481 114.554 0.015 0.000 3.072 94 T HA 0.114 4.465 4.350 0.002 0.000 0.266 94 T C 1.063 175.770 174.700 0.011 0.000 1.127 94 T CA 0.746 62.855 62.100 0.015 0.000 1.107 94 T CB -0.499 68.377 68.868 0.013 0.000 0.910 94 T HN 0.646 nan 8.240 nan 0.000 0.513 95 K N 0.844 121.249 120.400 0.010 0.000 2.314 95 K HA 0.080 4.401 4.320 0.002 0.000 0.198 95 K C 2.237 178.842 176.600 0.009 0.000 1.045 95 K CA 1.251 57.542 56.287 0.008 0.000 0.988 95 K CB 0.229 32.732 32.500 0.005 0.000 0.783 95 K HN 0.641 nan 8.250 nan 0.000 0.484 96 T N -1.949 112.612 114.554 0.011 0.000 3.479 96 T HA 0.215 4.566 4.350 0.002 0.000 0.197 96 T C 0.176 174.886 174.700 0.015 0.000 0.912 96 T CA -0.493 61.614 62.100 0.012 0.000 1.281 96 T CB 0.235 69.111 68.868 0.013 0.000 1.588 96 T HN -0.066 nan 8.240 nan 0.000 0.389 97 R N 0.018 120.531 120.500 0.021 0.000 2.566 97 R HA 0.549 4.890 4.340 0.002 0.000 0.271 97 R C -1.524 174.800 176.300 0.039 0.000 1.071 97 R CA -0.718 55.397 56.100 0.025 0.000 0.915 97 R CB 1.617 31.930 30.300 0.022 0.000 1.228 97 R HN 0.428 nan 8.270 nan 0.000 0.449 98 L N 3.839 125.088 121.223 0.044 0.000 2.456 98 L HA 0.172 4.514 4.340 0.002 0.000 0.272 98 L C 0.870 177.800 176.870 0.100 0.000 1.189 98 L CA -0.192 54.692 54.840 0.072 0.000 0.846 98 L CB 0.431 42.531 42.059 0.069 0.000 1.111 98 L HN 0.531 nan 8.230 nan 0.000 0.475 99 H N 4.738 123.839 119.070 0.052 0.000 2.790 99 H HA 0.046 4.603 4.556 0.002 0.000 0.358 99 H C -1.798 173.616 175.328 0.143 0.000 1.103 99 H CA -1.272 54.829 56.048 0.089 0.000 1.426 99 H CB 1.694 31.500 29.762 0.074 0.000 1.424 99 H HN 0.350 nan 8.280 nan 0.000 0.599 100 P HA -0.212 nan 4.420 nan 0.000 0.217 100 P C 1.701 179.300 177.300 0.498 0.000 1.151 100 P CA 1.102 64.295 63.100 0.154 0.000 0.849 100 P CB 0.249 32.038 31.700 0.148 0.000 0.787 101 V N -0.597 119.726 119.914 0.681 0.000 2.343 101 V HA -0.296 3.825 4.120 0.002 0.000 0.247 101 V C 2.466 178.862 176.094 0.505 0.000 1.051 101 V CA 1.924 64.568 62.300 0.574 0.000 1.036 101 V CB -1.249 30.730 31.823 0.260 0.000 0.654 101 V HN 0.199 nan 8.190 nan 0.000 0.451 102 Q N -0.398 119.617 119.800 0.359 0.000 2.046 102 Q HA -0.235 4.107 4.340 0.002 0.000 0.200 102 Q C 2.395 178.505 176.000 0.182 0.000 0.975 102 Q CA 1.787 57.728 55.803 0.231 0.000 0.836 102 Q CB -0.227 28.607 28.738 0.159 0.000 0.896 102 Q HN 0.723 nan 8.270 nan 0.000 0.428 103 E N 1.038 121.342 120.200 0.173 0.000 2.085 103 E HA -0.225 4.126 4.350 0.002 0.000 0.194 103 E C 1.970 178.620 176.600 0.084 0.000 0.994 103 E CA 1.009 57.469 56.400 0.100 0.000 0.801 103 E CB 0.143 29.888 29.700 0.074 0.000 0.743 103 E HN 0.246 nan 8.360 nan 0.000 0.453 104 R N 0.137 120.735 120.500 0.164 0.000 2.090 104 R HA -0.012 4.330 4.340 0.002 0.000 0.228 104 R C 2.604 178.915 176.300 0.019 0.000 1.110 104 R CA 1.029 57.190 56.100 0.102 0.000 0.973 104 R CB -0.329 30.073 30.300 0.170 0.000 0.869 104 R HN 0.303 nan 8.270 nan 0.000 0.440 105 I N 0.838 121.453 120.570 0.075 0.000 2.286 105 I HA -0.244 3.928 4.170 0.002 0.000 0.248 105 I C 2.240 178.294 176.117 -0.104 0.000 1.115 105 I CA 1.196 62.419 61.300 -0.129 0.000 1.392 105 I CB -0.068 37.887 38.000 -0.074 0.000 1.065 105 I HN 0.152 nan 8.210 nan 0.000 0.418 106 A N 0.594 123.389 122.820 -0.040 0.000 1.873 106 A HA -0.203 4.118 4.320 0.002 0.000 0.215 106 A C 2.285 179.777 177.584 -0.154 0.000 1.186 106 A CA 1.558 53.557 52.037 -0.062 0.000 0.616 106 A CB -0.476 18.514 19.000 -0.016 0.000 0.823 106 A HN 0.371 nan 8.150 nan 0.000 0.442 107 K N 0.223 120.530 120.400 -0.156 0.000 2.283 107 K HA 0.010 4.331 4.320 0.002 0.000 0.202 107 K C 1.472 177.799 176.600 -0.455 0.000 1.048 107 K CA 1.185 57.323 56.287 -0.248 0.000 0.948 107 K CB -0.044 32.373 32.500 -0.139 0.000 0.742 107 K HN 0.372 nan 8.250 nan 0.000 0.458 108 S N 0.167 115.663 115.700 -0.341 0.000 2.631 108 S HA 0.019 4.490 4.470 0.002 0.000 0.217 108 S C -0.385 174.067 174.600 -0.247 0.000 0.958 108 S CA -0.115 57.910 58.200 -0.293 0.000 0.920 108 S CB -0.162 62.930 63.200 -0.179 0.000 0.776 108 S HN 0.308 nan 8.310 nan 0.000 0.517 109 H N -1.077 117.954 119.070 -0.065 0.000 2.903 109 H HA -0.144 4.414 4.556 0.002 0.000 0.285 109 H C 1.154 176.429 175.328 -0.088 0.000 1.231 109 H CA 0.658 56.668 56.048 -0.063 0.000 1.135 109 H CB -1.799 27.933 29.762 -0.051 0.000 1.328 109 H HN 0.514 nan 8.280 nan 0.000 0.388 110 G N -0.307 108.446 108.800 -0.078 0.000 2.985 110 G HA2 0.155 4.116 3.960 0.002 0.000 0.209 110 G HA3 0.155 4.116 3.960 0.002 0.000 0.209 110 G C 0.490 175.334 174.900 -0.093 0.000 1.165 110 G CA 0.746 45.770 45.100 -0.127 0.000 0.776 110 G HN 0.341 nan 8.290 nan 0.000 0.541 111 S N -0.772 114.901 115.700 -0.046 0.000 2.605 111 S HA 0.499 4.970 4.470 0.002 0.000 0.308 111 S C 0.386 174.985 174.600 -0.002 0.000 1.113 111 S CA -0.645 57.541 58.200 -0.022 0.000 1.049 111 S CB 1.728 64.923 63.200 -0.008 0.000 1.001 111 S HN 0.341 nan 8.310 nan 0.000 0.480 112 Q N 1.668 121.464 119.800 -0.007 0.000 2.453 112 Q HA 0.081 4.423 4.340 0.002 0.000 0.192 112 Q C 2.288 178.296 176.000 0.014 0.000 0.965 112 Q CA 0.853 56.655 55.803 -0.001 0.000 0.836 112 Q CB -0.519 28.206 28.738 -0.022 0.000 1.069 112 Q HN 0.966 nan 8.270 nan 0.000 0.594 113 C N -0.346 118.965 119.300 0.017 0.000 2.432 113 C HA 0.274 4.736 4.460 0.002 0.000 0.280 113 C C 1.741 176.781 174.990 0.084 0.000 1.353 113 C CA 0.531 59.575 59.018 0.042 0.000 1.766 113 C CB -1.104 26.657 27.740 0.036 0.000 1.924 113 C HN 0.897 nan 8.230 nan 0.000 0.509 114 G N -0.759 108.089 108.800 0.079 0.000 2.199 114 G HA2 -0.340 3.622 3.960 0.002 0.000 0.254 114 G HA3 -0.340 3.622 3.960 0.002 0.000 0.254 114 G C 0.434 175.403 174.900 0.115 0.000 0.982 114 G CA 0.482 45.630 45.100 0.079 0.000 0.632 114 G HN 0.550 nan 8.290 nan 0.000 0.529 115 F N 1.477 121.428 119.950 0.001 0.000 2.259 115 F HA 0.013 4.541 4.527 0.002 0.000 0.298 115 F C 2.855 178.667 175.800 0.020 0.000 1.088 115 F CA 2.262 60.268 58.000 0.010 0.000 1.358 115 F CB -0.233 38.772 39.000 0.008 0.000 1.040 115 F HN 0.595 nan 8.300 nan 0.000 0.505 116 C N -1.645 117.731 119.300 0.126 0.000 2.539 116 C HA 0.077 4.538 4.460 0.002 0.000 0.268 116 C C 2.417 177.426 174.990 0.032 0.000 1.395 116 C CA 0.691 59.750 59.018 0.069 0.000 1.757 116 C CB -1.648 26.146 27.740 0.090 0.000 1.851 116 C HN 0.373 nan 8.230 nan 0.000 0.545 117 T N 2.796 117.360 114.554 0.017 0.000 2.708 117 T HA -0.053 4.299 4.350 0.002 0.000 0.266 117 T C -0.304 174.419 174.700 0.037 0.000 1.037 117 T CA 2.269 64.387 62.100 0.031 0.000 1.146 117 T CB -1.349 67.534 68.868 0.024 0.000 0.865 117 T HN 0.425 nan 8.240 nan 0.000 0.435 118 P HA -0.061 nan 4.420 nan 0.000 0.215 118 P C 1.798 179.104 177.300 0.010 0.000 1.153 118 P CA 1.248 64.335 63.100 -0.021 0.000 0.853 118 P CB -0.510 31.141 31.700 -0.082 0.000 0.788 119 G N -0.391 108.417 108.800 0.014 0.000 2.418 119 G HA2 -0.236 3.726 3.960 0.002 0.000 0.217 119 G HA3 -0.236 3.726 3.960 0.002 0.000 0.217 119 G C 1.540 176.525 174.900 0.141 0.000 1.158 119 G CA 0.579 45.715 45.100 0.060 0.000 0.771 119 G HN 0.233 nan 8.290 nan 0.000 0.545 120 I N 0.249 120.925 120.570 0.177 0.000 2.252 120 I HA -0.140 4.031 4.170 0.002 0.000 0.245 120 I C 2.775 179.103 176.117 0.352 0.000 1.102 120 I CA 0.359 61.839 61.300 0.300 0.000 1.385 120 I CB -0.226 37.890 38.000 0.194 0.000 1.064 120 I HN 0.020 nan 8.210 nan 0.000 0.414 121 V N 0.627 120.686 119.914 0.242 0.000 2.287 121 V HA -0.315 3.806 4.120 0.002 0.000 0.248 121 V C 2.523 178.681 176.094 0.106 0.000 1.053 121 V CA 1.680 64.096 62.300 0.192 0.000 1.027 121 V CB -0.445 31.450 31.823 0.119 0.000 0.646 121 V HN 0.379 nan 8.190 nan 0.000 0.447 122 M N -0.749 118.897 119.600 0.077 0.000 2.254 122 M HA -0.071 4.410 4.480 0.002 0.000 0.265 122 M C 2.387 178.731 176.300 0.073 0.000 1.066 122 M CA 1.397 56.725 55.300 0.046 0.000 1.123 122 M CB -1.432 31.171 32.600 0.006 0.000 1.388 122 M HN 0.328 nan 8.290 nan 0.000 0.425 123 S N 0.621 116.387 115.700 0.111 0.000 2.368 123 S HA -0.135 4.336 4.470 0.002 0.000 0.225 123 S C 1.862 176.405 174.600 -0.095 0.000 1.030 123 S CA 1.353 59.573 58.200 0.033 0.000 0.999 123 S CB -0.232 63.038 63.200 0.117 0.000 0.844 123 S HN 0.393 nan 8.310 nan 0.000 0.459 124 M N 0.398 120.007 119.600 0.014 0.000 2.156 124 M HA -0.012 4.470 4.480 0.002 0.000 0.264 124 M C 1.742 177.868 176.300 -0.289 0.000 1.067 124 M CA 1.390 56.550 55.300 -0.234 0.000 1.131 124 M CB -0.745 31.519 32.600 -0.560 0.000 1.368 124 M HN 0.364 nan 8.290 nan 0.000 0.416 125 Y N 0.380 120.499 120.300 -0.301 0.000 2.128 125 Y HA -0.258 4.294 4.550 0.002 0.000 0.284 125 Y C 2.070 177.807 175.900 -0.273 0.000 1.154 125 Y CA 2.575 60.476 58.100 -0.333 0.000 1.149 125 Y CB -0.862 37.400 38.460 -0.331 0.000 0.976 125 Y HN 0.295 nan 8.280 nan 0.000 0.505 126 T N 1.212 115.682 114.554 -0.139 0.000 2.720 126 T HA -0.220 4.131 4.350 0.002 0.000 0.268 126 T C 1.792 176.352 174.700 -0.234 0.000 1.037 126 T CA 1.488 63.485 62.100 -0.172 0.000 1.144 126 T CB -0.727 68.109 68.868 -0.054 0.000 0.864 126 T HN 0.325 nan 8.240 nan 0.000 0.444 127 L N 1.158 122.233 121.223 -0.248 0.000 2.012 127 L HA -0.015 4.327 4.340 0.002 0.000 0.210 127 L C 2.141 178.855 176.870 -0.260 0.000 1.073 127 L CA 1.690 56.386 54.840 -0.241 0.000 0.748 127 L CB -0.866 41.026 42.059 -0.277 0.000 0.891 127 L HN 0.263 nan 8.230 nan 0.000 0.431 128 L N -0.902 120.106 121.223 -0.357 0.000 2.141 128 L HA -0.140 4.202 4.340 0.002 0.000 0.209 128 L C 2.659 179.323 176.870 -0.344 0.000 1.094 128 L CA 0.579 55.206 54.840 -0.356 0.000 0.763 128 L CB -0.599 41.189 42.059 -0.452 0.000 0.908 128 L HN 0.240 nan 8.230 nan 0.000 0.437 129 R N -0.034 120.192 120.500 -0.457 0.000 2.148 129 R HA -0.042 4.299 4.340 0.002 0.000 0.223 129 R C 1.760 177.939 176.300 -0.202 0.000 1.088 129 R CA 0.813 56.655 56.100 -0.430 0.000 0.985 129 R CB -0.678 29.239 30.300 -0.637 0.000 0.880 129 R HN 0.505 nan 8.270 nan 0.000 0.451 130 N N 0.235 118.851 118.700 -0.140 0.000 2.336 130 N HA -0.079 4.662 4.740 0.002 0.000 0.177 130 N C 0.061 175.535 175.510 -0.061 0.000 1.018 130 N CA 0.545 53.566 53.050 -0.048 0.000 0.878 130 N CB 0.320 38.787 38.487 -0.034 0.000 0.997 130 N HN 0.031 nan 8.380 nan 0.000 0.433 131 Q N 0.253 119.996 119.800 -0.095 0.000 2.533 131 Q HA 0.317 4.658 4.340 0.002 0.000 0.251 131 Q C -2.453 173.494 176.000 -0.089 0.000 0.966 131 Q CA -1.706 54.052 55.803 -0.075 0.000 0.714 131 Q CB 1.959 30.659 28.738 -0.064 0.000 1.284 131 Q HN -0.068 nan 8.270 nan 0.000 0.478 132 P HA -0.011 nan 4.420 nan 0.000 0.233 132 P C -0.676 176.615 177.300 -0.015 0.000 1.167 132 P CA 0.789 63.852 63.100 -0.060 0.000 0.770 132 P CB 0.439 32.114 31.700 -0.042 0.000 0.837 133 E N 0.401 120.596 120.200 -0.009 0.000 3.568 133 E HA 0.211 4.562 4.350 0.002 0.000 0.213 133 E C -2.394 174.214 176.600 0.013 0.000 1.197 133 E CA -1.795 54.615 56.400 0.017 0.000 1.126 133 E CB 0.864 30.573 29.700 0.015 0.000 1.285 133 E HN 0.305 nan 8.360 nan 0.000 0.418 134 P HA 0.059 nan 4.420 nan 0.000 0.278 134 P C 0.114 177.435 177.300 0.035 0.000 1.258 134 P CA -0.301 62.804 63.100 0.008 0.000 0.811 134 P CB 0.982 32.675 31.700 -0.010 0.000 1.063 135 T N -2.687 111.883 114.554 0.027 0.000 2.874 135 T HA 0.172 4.523 4.350 0.002 0.000 0.281 135 T C 1.493 176.228 174.700 0.058 0.000 0.994 135 T CA -0.667 61.456 62.100 0.039 0.000 1.015 135 T CB 0.090 68.973 68.868 0.026 0.000 1.028 135 T HN 0.071 nan 8.240 nan 0.000 0.523 136 V N 1.557 121.511 119.914 0.067 0.000 2.324 136 V HA -0.166 3.955 4.120 0.002 0.000 0.250 136 V C 2.703 178.845 176.094 0.080 0.000 1.060 136 V CA 2.173 64.525 62.300 0.086 0.000 1.042 136 V CB -1.085 30.783 31.823 0.075 0.000 0.650 136 V HN 0.880 nan 8.190 nan 0.000 0.450 137 E N 0.021 120.253 120.200 0.054 0.000 2.077 137 E HA -0.203 4.149 4.350 0.002 0.000 0.193 137 E C 2.197 178.818 176.600 0.034 0.000 0.989 137 E CA 1.345 57.771 56.400 0.042 0.000 0.800 137 E CB -0.278 29.438 29.700 0.027 0.000 0.746 137 E HN 0.664 nan 8.360 nan 0.000 0.452 138 E N 0.031 120.243 120.200 0.021 0.000 2.077 138 E HA -0.150 4.201 4.350 0.002 0.000 0.193 138 E C 2.036 178.627 176.600 -0.015 0.000 0.989 138 E CA 0.867 57.261 56.400 -0.009 0.000 0.800 138 E CB -0.116 29.570 29.700 -0.022 0.000 0.746 138 E HN 0.252 nan 8.360 nan 0.000 0.452 139 I N 1.092 121.689 120.570 0.045 0.000 2.179 139 I HA -0.257 3.915 4.170 0.002 0.000 0.242 139 I C 2.050 178.299 176.117 0.220 0.000 1.088 139 I CA 1.264 62.637 61.300 0.121 0.000 1.357 139 I CB -0.188 37.946 38.000 0.224 0.000 1.051 139 I HN 0.065 nan 8.210 nan 0.000 0.409 140 E N 0.010 120.325 120.200 0.191 0.000 2.333 140 E HA -0.247 4.104 4.350 0.002 0.000 0.198 140 E C 0.816 177.514 176.600 0.164 0.000 1.007 140 E CA 0.965 57.489 56.400 0.208 0.000 0.845 140 E CB -0.035 29.742 29.700 0.130 0.000 0.766 140 E HN 0.367 nan 8.360 nan 0.000 0.507 141 D N -1.160 119.283 120.400 0.071 0.000 2.395 141 D HA 0.150 4.791 4.640 0.002 0.000 0.213 141 D C 0.996 177.250 176.300 -0.077 0.000 1.110 141 D CA 0.100 54.108 54.000 0.013 0.000 0.835 141 D CB 0.421 41.218 40.800 -0.005 0.000 0.965 141 D HN 0.089 nan 8.370 nan 0.000 0.505 142 A N -0.606 122.075 122.820 -0.231 0.000 2.251 142 A HA 0.159 4.480 4.320 0.002 0.000 0.209 142 A C 0.618 177.794 177.584 -0.680 0.000 1.187 142 A CA 0.163 51.865 52.037 -0.559 0.000 0.823 142 A CB -0.364 18.113 19.000 -0.872 0.000 0.846 142 A HN 0.251 nan 8.150 nan 0.000 0.486 143 F N -0.856 119.116 119.950 0.036 0.000 2.764 143 F HA 0.201 4.729 4.527 0.002 0.000 0.310 143 F C 1.666 177.478 175.800 0.020 0.000 1.124 143 F CA -0.311 57.720 58.000 0.050 0.000 1.252 143 F CB 0.187 39.242 39.000 0.092 0.000 1.010 143 F HN 0.137 nan 8.300 nan 0.000 0.518 144 Q N 0.505 120.365 119.800 0.100 0.000 2.291 144 Q HA -0.097 4.244 4.340 0.002 0.000 0.206 144 Q C 2.226 178.270 176.000 0.073 0.000 0.976 144 Q CA 1.338 57.178 55.803 0.060 0.000 0.875 144 Q CB -0.170 28.582 28.738 0.023 0.000 0.927 144 Q HN 0.583 nan 8.270 nan 0.000 0.450 145 G N -0.001 108.853 108.800 0.091 0.000 3.042 145 G HA2 0.014 3.975 3.960 0.002 0.000 0.212 145 G HA3 0.014 3.975 3.960 0.002 0.000 0.212 145 G C 0.164 175.143 174.900 0.132 0.000 1.166 145 G CA -0.279 44.876 45.100 0.093 0.000 0.767 145 G HN 0.113 nan 8.290 nan 0.000 0.546 146 N N 0.781 119.594 118.700 0.188 0.000 2.443 146 N HA 0.399 5.140 4.740 0.002 0.000 0.269 146 N C -1.068 174.588 175.510 0.243 0.000 0.985 146 N CA -0.264 52.919 53.050 0.222 0.000 0.921 146 N CB 2.378 41.048 38.487 0.305 0.000 1.195 146 N HN -0.009 nan 8.380 nan 0.000 0.492 147 L N 1.276 122.630 121.223 0.219 0.000 2.309 147 L HA 0.518 4.859 4.340 0.002 0.000 0.282 147 L C 0.022 177.019 176.870 0.210 0.000 1.036 147 L CA -0.772 54.227 54.840 0.265 0.000 0.806 147 L CB 1.740 43.911 42.059 0.187 0.000 1.220 147 L HN 0.469 nan 8.230 nan 0.000 0.429 148 C N 3.019 122.416 119.300 0.160 0.000 2.396 148 C HA 0.471 4.932 4.460 0.002 0.000 0.321 148 C C 1.059 175.922 174.990 -0.210 0.000 1.233 148 C CA -0.620 58.326 59.018 -0.121 0.000 1.440 148 C CB 1.417 28.935 27.740 -0.371 0.000 2.110 148 C HN 0.969 nan 8.230 nan 0.000 0.473 149 R N 2.610 123.051 120.500 -0.098 0.000 2.280 149 R HA 0.232 4.574 4.340 0.002 0.000 0.195 149 R C 1.393 177.628 176.300 -0.110 0.000 0.935 149 R CA 1.448 57.502 56.100 -0.078 0.000 1.033 149 R CB -0.640 29.646 30.300 -0.023 0.000 0.964 149 R HN 0.874 nan 8.270 nan 0.000 0.489 150 C N -1.695 117.523 119.300 -0.137 0.000 2.513 150 C HA 0.158 4.619 4.460 0.002 0.000 0.292 150 C C 2.257 177.164 174.990 -0.138 0.000 1.359 150 C CA 0.863 59.817 59.018 -0.108 0.000 1.778 150 C CB -0.030 27.666 27.740 -0.074 0.000 2.180 150 C HN 0.646 nan 8.230 nan 0.000 0.509 151 T N -2.360 112.064 114.554 -0.218 0.000 3.051 151 T HA 0.294 4.646 4.350 0.002 0.000 0.255 151 T C 1.643 176.233 174.700 -0.184 0.000 1.085 151 T CA 1.316 63.303 62.100 -0.188 0.000 1.109 151 T CB -0.194 68.556 68.868 -0.196 0.000 0.921 151 T HN 0.885 nan 8.240 nan 0.000 0.488 152 G N 0.817 109.453 108.800 -0.275 0.000 2.166 152 G HA2 -0.376 3.585 3.960 0.002 0.000 0.260 152 G HA3 -0.376 3.585 3.960 0.002 0.000 0.260 152 G C 0.606 175.527 174.900 0.034 0.000 0.986 152 G CA 0.637 45.672 45.100 -0.109 0.000 0.683 152 G HN 0.674 nan 8.290 nan 0.000 0.527 153 Y N -2.930 117.350 120.300 -0.033 0.000 3.035 153 Y HA -0.389 4.162 4.550 0.002 0.000 0.474 153 Y C 2.330 178.191 175.900 -0.065 0.000 1.222 153 Y CA 2.379 60.446 58.100 -0.056 0.000 2.575 153 Y CB -1.543 36.897 38.460 -0.033 0.000 0.874 153 Y HN 0.448 nan 8.280 nan 0.000 0.516 154 R N 1.237 121.803 120.500 0.109 0.000 2.159 154 R HA -0.209 4.133 4.340 0.002 0.000 0.249 154 R C -0.960 175.343 176.300 0.005 0.000 1.136 154 R CA 2.896 59.027 56.100 0.052 0.000 0.951 154 R CB -1.581 28.742 30.300 0.038 0.000 0.876 154 R HN 0.422 nan 8.270 nan 0.000 0.440 155 P HA -0.094 nan 4.420 nan 0.000 0.219 155 P C 1.709 178.924 177.300 -0.143 0.000 1.150 155 P CA 1.250 64.319 63.100 -0.052 0.000 0.814 155 P CB -0.197 31.486 31.700 -0.028 0.000 0.787 156 I N -0.605 119.853 120.570 -0.187 0.000 2.202 156 I HA -0.209 3.963 4.170 0.002 0.000 0.242 156 I C 2.654 178.547 176.117 -0.374 0.000 1.091 156 I CA 1.232 62.292 61.300 -0.400 0.000 1.368 156 I CB -0.700 37.092 38.000 -0.347 0.000 1.058 156 I HN -0.159 nan 8.210 nan 0.000 0.410 157 L N 0.051 121.201 121.223 -0.122 0.000 2.093 157 L HA -0.225 4.116 4.340 0.002 0.000 0.208 157 L C 2.704 179.603 176.870 0.049 0.000 1.085 157 L CA 1.302 56.159 54.840 0.029 0.000 0.755 157 L CB -0.571 41.534 42.059 0.076 0.000 0.904 157 L HN 0.351 nan 8.230 nan 0.000 0.435 158 Q N 0.100 119.897 119.800 -0.005 0.000 2.050 158 Q HA -0.182 4.159 4.340 0.002 0.000 0.202 158 Q C 2.175 178.172 176.000 -0.005 0.000 0.980 158 Q CA 1.807 57.614 55.803 0.006 0.000 0.840 158 Q CB -0.246 28.488 28.738 -0.005 0.000 0.898 158 Q HN 0.523 nan 8.270 nan 0.000 0.424 159 G N -0.260 108.488 108.800 -0.086 0.000 2.418 159 G HA2 -0.225 3.736 3.960 0.002 0.000 0.217 159 G HA3 -0.225 3.736 3.960 0.002 0.000 0.217 159 G C 0.944 175.906 174.900 0.103 0.000 1.158 159 G CA 0.557 45.601 45.100 -0.093 0.000 0.771 159 G HN 0.321 nan 8.290 nan 0.000 0.545 160 F N 0.722 120.752 119.950 0.134 0.000 2.512 160 F HA 0.264 4.792 4.527 0.002 0.000 0.296 160 F C 2.645 178.608 175.800 0.273 0.000 1.110 160 F CA -0.096 58.093 58.000 0.316 0.000 1.446 160 F CB -0.338 38.873 39.000 0.350 0.000 1.092 160 F HN 0.040 nan 8.300 nan 0.000 0.554 161 R N -0.067 120.622 120.500 0.315 0.000 2.193 161 R HA -0.127 4.215 4.340 0.002 0.000 0.229 161 R C 2.117 178.496 176.300 0.133 0.000 1.110 161 R CA 1.646 57.871 56.100 0.208 0.000 0.988 161 R CB -0.785 29.595 30.300 0.133 0.000 0.871 161 R HN 0.368 nan 8.270 nan 0.000 0.458 162 T N -2.164 112.419 114.554 0.049 0.000 2.977 162 T HA -0.105 4.247 4.350 0.002 0.000 0.271 162 T C 1.419 176.040 174.700 -0.131 0.000 1.105 162 T CA 0.932 62.977 62.100 -0.092 0.000 1.116 162 T CB -0.271 68.468 68.868 -0.216 0.000 0.878 162 T HN 0.166 nan 8.240 nan 0.000 0.509 163 F N 1.675 121.687 119.950 0.103 0.000 2.789 163 F HA 0.532 5.060 4.527 0.002 0.000 0.300 163 F C 1.870 177.697 175.800 0.045 0.000 1.132 163 F CA -0.353 57.687 58.000 0.067 0.000 1.404 163 F CB -0.135 38.899 39.000 0.058 0.000 1.114 163 F HN 0.298 nan 8.300 nan 0.000 0.584 164 A N 0.056 122.996 122.820 0.201 0.000 2.257 164 A HA 0.612 4.933 4.320 0.002 0.000 0.290 164 A C 0.305 177.940 177.584 0.086 0.000 1.201 164 A CA -0.383 51.735 52.037 0.135 0.000 0.863 164 A CB 0.426 19.499 19.000 0.122 0.000 1.256 164 A HN 0.147 nan 8.150 nan 0.000 0.506 165 K N 0.000 120.439 120.400 0.065 0.000 2.780 165 K HA 0.000 4.321 4.320 0.002 0.000 0.191 165 K CA 0.000 56.314 56.287 0.045 0.000 0.838 165 K CB 0.000 32.523 32.500 0.039 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543