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 3b8l_1_A DATA FIRST_RESID -2 DATA SEQUENCE FQGXQCPIED RLAIQDLXIA YAHAVDTVSD IDAVLDVFTE DAVFDLSGIG DATA SEQUENCE LTPQVGHAGI REFFTNVFAN XSHHAHYLTN FAVTGYEGDT ASXRAYVIGX DATA SEQUENCE GVGKDGRAVT VNGRYFFEVR RTEKGWKATR YTXDFLXPLS GTLDNAK 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 F HA 0.000 nan 4.527 nan 0.000 0.279 -2 F C 0.000 175.815 175.800 0.024 0.000 0.967 -2 F CA 0.000 58.012 58.000 0.020 0.000 1.383 -2 F CB 0.000 39.012 39.000 0.020 0.000 1.145 -1 Q N 1.731 121.626 119.800 0.159 0.000 2.304 -1 Q HA 0.635 4.976 4.340 0.001 0.000 0.260 -1 Q C 0.696 176.776 176.000 0.133 0.000 0.965 -1 Q CA -0.034 55.838 55.803 0.114 0.000 0.898 -1 Q CB 0.600 29.381 28.738 0.071 0.000 1.196 -1 Q HN 1.071 nan 8.270 nan 0.000 0.402 3 C N 4.794 123.789 119.300 -0.508 0.000 2.566 3 C HA 0.712 5.173 4.460 0.001 0.000 0.393 3 C C -1.931 172.755 174.990 -0.505 0.000 1.309 3 C CA -0.949 57.438 59.018 -1.051 0.000 1.801 3 C CB -0.438 26.853 27.740 -0.748 0.000 2.493 3 C HN 0.760 nan 8.230 nan 0.000 0.575 4 P HA 0.143 nan 4.420 nan 0.000 0.269 4 P C 0.992 178.214 177.300 -0.130 0.000 1.209 4 P CA 0.079 63.084 63.100 -0.159 0.000 0.776 4 P CB 0.420 32.092 31.700 -0.046 0.000 0.876 5 I N 0.778 121.297 120.570 -0.085 0.000 2.208 5 I HA -0.291 3.880 4.170 0.001 0.000 0.245 5 I C 2.176 178.257 176.117 -0.061 0.000 1.097 5 I CA 1.597 62.851 61.300 -0.077 0.000 1.363 5 I CB -0.477 37.490 38.000 -0.055 0.000 1.051 5 I HN 0.318 nan 8.210 nan 0.000 0.413 6 E N 0.205 120.391 120.200 -0.024 0.000 2.118 6 E HA -0.233 4.118 4.350 0.001 0.000 0.195 6 E C 1.730 178.350 176.600 0.032 0.000 0.992 6 E CA 1.476 57.881 56.400 0.009 0.000 0.804 6 E CB -0.509 29.215 29.700 0.039 0.000 0.741 6 E HN 0.589 nan 8.360 nan 0.000 0.458 7 D N -0.346 120.082 120.400 0.048 0.000 2.123 7 D HA -0.073 4.567 4.640 0.001 0.000 0.200 7 D C 2.098 178.286 176.300 -0.185 0.000 0.976 7 D CA 0.853 54.899 54.000 0.076 0.000 0.831 7 D CB -0.381 40.549 40.800 0.215 0.000 0.974 7 D HN 0.155 nan 8.370 nan 0.000 0.469 8 R N 0.915 121.299 120.500 -0.194 0.000 2.083 8 R HA -0.122 4.219 4.340 0.001 0.000 0.237 8 R C 2.392 178.558 176.300 -0.223 0.000 1.137 8 R CA 0.942 56.908 56.100 -0.224 0.000 0.951 8 R CB -0.393 29.801 30.300 -0.177 0.000 0.851 8 R HN 0.193 nan 8.270 nan 0.000 0.434 9 L N 0.134 121.258 121.223 -0.165 0.000 2.093 9 L HA -0.078 4.262 4.340 0.001 0.000 0.208 9 L C 2.786 179.562 176.870 -0.156 0.000 1.085 9 L CA 1.113 55.852 54.840 -0.168 0.000 0.755 9 L CB -0.603 41.389 42.059 -0.112 0.000 0.904 9 L HN 0.302 nan 8.230 nan 0.000 0.435 10 A N 0.541 123.307 122.820 -0.090 0.000 1.902 10 A HA -0.182 4.139 4.320 0.001 0.000 0.217 10 A C 2.194 179.716 177.584 -0.102 0.000 1.181 10 A CA 1.568 53.594 52.037 -0.017 0.000 0.623 10 A CB -0.589 18.523 19.000 0.188 0.000 0.818 10 A HN 0.364 nan 8.150 nan 0.000 0.443 11 I N -1.028 119.379 120.570 -0.273 0.000 2.286 11 I HA -0.251 3.920 4.170 0.001 0.000 0.245 11 I C 2.754 178.707 176.117 -0.272 0.000 1.104 11 I CA 1.563 62.681 61.300 -0.305 0.000 1.397 11 I CB -0.388 37.327 38.000 -0.475 0.000 1.072 11 I HN 0.489 nan 8.210 nan 0.000 0.417 12 Q N 0.955 120.527 119.800 -0.379 0.000 2.135 12 Q HA -0.258 4.083 4.340 0.001 0.000 0.204 12 Q C 1.544 177.272 176.000 -0.453 0.000 0.981 12 Q CA 1.896 57.314 55.803 -0.642 0.000 0.856 12 Q CB 0.083 28.304 28.738 -0.860 0.000 0.902 12 Q HN 0.444 nan 8.270 nan 0.000 0.425 13 D N 0.282 120.520 120.400 -0.270 0.000 2.183 13 D HA -0.066 4.575 4.640 0.001 0.000 0.203 13 D C 0.889 177.137 176.300 -0.086 0.000 0.969 13 D CA 0.239 54.147 54.000 -0.155 0.000 0.842 13 D CB -0.190 40.550 40.800 -0.099 0.000 0.957 13 D HN 0.204 nan 8.370 nan 0.000 0.484 17 A N 0.786 123.642 122.820 0.059 0.000 1.902 17 A HA -0.257 4.064 4.320 0.001 0.000 0.217 17 A C 2.075 179.741 177.584 0.137 0.000 1.181 17 A CA 2.157 54.239 52.037 0.075 0.000 0.623 17 A CB -0.871 18.151 19.000 0.037 0.000 0.818 17 A HN 0.591 nan 8.150 nan 0.000 0.443 18 Y N 0.729 121.059 120.300 0.049 0.000 2.128 18 Y HA -0.136 4.415 4.550 0.000 0.000 0.284 18 Y C 2.616 178.592 175.900 0.126 0.000 1.154 18 Y CA 1.393 59.542 58.100 0.081 0.000 1.149 18 Y CB -0.613 37.911 38.460 0.106 0.000 0.976 18 Y HN 0.300 nan 8.280 nan 0.000 0.505 19 A N -0.333 122.528 122.820 0.070 0.000 1.933 19 A HA -0.248 4.073 4.320 0.001 0.000 0.218 19 A C 2.331 179.911 177.584 -0.007 0.000 1.175 19 A CA 1.810 53.855 52.037 0.013 0.000 0.628 19 A CB -1.347 17.738 19.000 0.142 0.000 0.814 19 A HN 0.750 nan 8.150 nan 0.000 0.444 20 H N 0.047 119.098 119.070 -0.032 0.000 2.353 20 H HA -0.072 4.485 4.556 0.001 0.000 0.300 20 H C 2.305 177.607 175.328 -0.042 0.000 1.090 20 H CA 1.721 57.754 56.048 -0.025 0.000 1.327 20 H CB -0.172 29.581 29.762 -0.015 0.000 1.383 20 H HN 0.414 nan 8.280 nan 0.000 0.508 21 A N 0.456 123.296 122.820 0.034 0.000 1.933 21 A HA -0.100 4.221 4.320 0.001 0.000 0.218 21 A C 2.849 180.387 177.584 -0.076 0.000 1.175 21 A CA 1.561 53.582 52.037 -0.026 0.000 0.628 21 A CB -0.848 18.139 19.000 -0.022 0.000 0.814 21 A HN 0.305 nan 8.150 nan 0.000 0.444 22 V N 0.573 120.389 119.914 -0.164 0.000 2.427 22 V HA -0.181 3.940 4.120 0.001 0.000 0.248 22 V C 1.635 177.877 176.094 0.246 0.000 1.051 22 V CA 2.137 64.442 62.300 0.009 0.000 1.048 22 V CB -0.673 30.963 31.823 -0.312 0.000 0.666 22 V HN 0.479 nan 8.190 nan 0.000 0.456 23 D N 0.032 120.478 120.400 0.078 0.000 2.363 23 D HA -0.064 4.577 4.640 0.001 0.000 0.226 23 D C 2.220 178.478 176.300 -0.071 0.000 1.020 23 D CA 1.261 55.327 54.000 0.110 0.000 0.892 23 D CB -0.065 40.750 40.800 0.024 0.000 0.900 23 D HN 0.633 nan 8.370 nan 0.000 0.531 24 T N -2.195 112.243 114.554 -0.193 0.000 2.995 24 T HA -0.085 4.265 4.350 0.001 0.000 0.269 24 T C 1.497 175.974 174.700 -0.371 0.000 1.091 24 T CA 0.627 62.566 62.100 -0.269 0.000 1.128 24 T CB -0.221 68.491 68.868 -0.260 0.000 0.891 24 T HN -0.008 nan 8.240 nan 0.000 0.492 25 V N 1.044 120.655 119.914 -0.505 0.000 4.112 25 V HA -0.263 3.858 4.120 0.001 0.000 0.233 25 V C 1.372 176.644 176.094 -1.370 0.000 0.458 25 V CA 1.173 62.961 62.300 -0.855 0.000 0.909 25 V CB -3.252 28.303 31.823 -0.447 0.000 0.963 25 V HN 0.956 nan 8.190 nan 0.000 1.260 26 S N -3.792 110.975 115.700 -1.556 0.000 2.462 26 S HA 0.111 4.582 4.470 0.001 0.000 0.269 26 S C 0.295 174.727 174.600 -0.280 0.000 1.005 26 S CA 0.391 58.123 58.200 -0.781 0.000 1.260 26 S CB 0.402 63.395 63.200 -0.345 0.000 0.990 26 S HN 0.458 nan 8.310 nan 0.000 0.477 27 D N 2.121 122.405 120.400 -0.194 0.000 2.522 27 D HA 0.411 5.052 4.640 0.001 0.000 0.218 27 D C 1.035 177.433 176.300 0.164 0.000 1.149 27 D CA -0.309 53.706 54.000 0.025 0.000 0.981 27 D CB -0.159 40.634 40.800 -0.012 0.000 1.041 27 D HN 0.460 nan 8.370 nan 0.000 0.518 28 I N 1.234 121.948 120.570 0.241 0.000 2.286 28 I HA -0.246 3.925 4.170 0.001 0.000 0.248 28 I C 1.554 177.701 176.117 0.050 0.000 1.115 28 I CA 0.696 62.089 61.300 0.155 0.000 1.392 28 I CB 0.113 38.201 38.000 0.147 0.000 1.065 28 I HN 0.193 nan 8.210 nan 0.000 0.418 29 D N 1.264 121.698 120.400 0.058 0.000 2.123 29 D HA -0.164 4.477 4.640 0.001 0.000 0.196 29 D C 2.255 178.577 176.300 0.037 0.000 0.992 29 D CA 1.628 55.653 54.000 0.041 0.000 0.833 29 D CB -0.148 40.680 40.800 0.048 0.000 0.954 29 D HN 0.349 nan 8.370 nan 0.000 0.455 30 A N 0.419 123.265 122.820 0.043 0.000 1.969 30 A HA -0.100 4.221 4.320 0.001 0.000 0.218 30 A C 2.497 180.109 177.584 0.047 0.000 1.169 30 A CA 0.964 53.029 52.037 0.048 0.000 0.635 30 A CB -0.527 18.507 19.000 0.057 0.000 0.810 30 A HN 0.145 nan 8.150 nan 0.000 0.445 31 V N 0.136 120.058 119.914 0.013 0.000 2.307 31 V HA -0.233 3.888 4.120 0.001 0.000 0.245 31 V C 2.527 178.716 176.094 0.157 0.000 1.045 31 V CA 1.883 64.195 62.300 0.020 0.000 1.024 31 V CB -0.767 30.877 31.823 -0.299 0.000 0.651 31 V HN 0.576 nan 8.190 nan 0.000 0.449 32 L N 0.028 121.263 121.223 0.019 0.000 2.131 32 L HA -0.205 4.135 4.340 0.001 0.000 0.210 32 L C 2.298 179.159 176.870 -0.015 0.000 1.092 32 L CA 1.821 56.583 54.840 -0.129 0.000 0.759 32 L CB -0.723 41.108 42.059 -0.379 0.000 0.903 32 L HN 0.389 nan 8.230 nan 0.000 0.435 33 D N -0.220 120.212 120.400 0.054 0.000 2.271 33 D HA -0.161 4.480 4.640 0.001 0.000 0.207 33 D C 2.010 178.348 176.300 0.063 0.000 0.983 33 D CA 0.683 54.736 54.000 0.088 0.000 0.878 33 D CB 0.197 41.037 40.800 0.067 0.000 0.920 33 D HN 0.041 nan 8.370 nan 0.000 0.479 34 V N -0.378 119.534 119.914 -0.004 0.000 2.667 34 V HA -0.023 4.098 4.120 0.001 0.000 0.252 34 V C 0.413 176.268 176.094 -0.398 0.000 1.065 34 V CA 0.757 62.915 62.300 -0.237 0.000 1.083 34 V CB -0.393 31.189 31.823 -0.401 0.000 0.692 34 V HN 0.056 nan 8.190 nan 0.000 0.468 35 F N 0.104 120.117 119.950 0.105 0.000 2.492 35 F HA 0.478 5.005 4.527 -0.000 0.000 0.327 35 F C 0.963 176.918 175.800 0.259 0.000 1.079 35 F CA -1.002 57.077 58.000 0.131 0.000 0.967 35 F CB 1.026 40.089 39.000 0.104 0.000 1.169 35 F HN -0.124 nan 8.300 nan 0.000 0.472 36 T N -1.997 112.757 114.554 0.332 0.000 2.855 36 T HA 0.050 4.400 4.350 0.001 0.000 0.314 36 T C 1.001 175.788 174.700 0.145 0.000 1.077 36 T CA -0.414 61.803 62.100 0.195 0.000 1.095 36 T CB 0.885 69.819 68.868 0.109 0.000 0.987 36 T HN 0.699 nan 8.240 nan 0.000 0.546 37 E N 0.374 120.498 120.200 -0.127 0.000 2.209 37 E HA -0.120 4.230 4.350 0.001 0.000 0.196 37 E C 1.797 178.325 176.600 -0.120 0.000 0.993 37 E CA 1.780 57.944 56.400 -0.395 0.000 0.819 37 E CB -0.412 29.106 29.700 -0.304 0.000 0.745 37 E HN 0.873 nan 8.360 nan 0.000 0.477 38 D N -2.043 118.345 120.400 -0.020 0.000 2.369 38 D HA 0.386 5.027 4.640 0.001 0.000 0.211 38 D C 0.669 176.995 176.300 0.043 0.000 1.077 38 D CA 0.241 54.245 54.000 0.007 0.000 0.842 38 D CB -0.215 40.586 40.800 0.001 0.000 0.947 38 D HN 0.375 nan 8.370 nan 0.000 0.509 39 A N 0.339 123.217 122.820 0.096 0.000 2.561 39 A HA 0.416 4.737 4.320 0.001 0.000 0.234 39 A C 0.390 178.002 177.584 0.047 0.000 1.055 39 A CA -0.125 51.980 52.037 0.113 0.000 0.756 39 A CB 0.385 19.529 19.000 0.239 0.000 0.986 39 A HN 0.436 nan 8.150 nan 0.000 0.505 40 V N 2.915 122.848 119.914 0.033 0.000 2.364 40 V HA 0.286 4.407 4.120 0.001 0.000 0.272 40 V C -0.473 175.606 176.094 -0.025 0.000 1.036 40 V CA 0.110 62.408 62.300 -0.004 0.000 0.880 40 V CB 0.524 32.334 31.823 -0.022 0.000 0.991 40 V HN 0.699 nan 8.190 nan 0.000 0.460 41 F N 5.019 124.830 119.950 -0.232 0.000 2.310 41 F HA 0.505 5.033 4.527 0.002 0.000 0.365 41 F C -0.148 175.441 175.800 -0.352 0.000 1.080 41 F CA -0.598 57.196 58.000 -0.344 0.000 1.187 41 F CB 0.692 39.410 39.000 -0.470 0.000 1.465 41 F HN 0.489 nan 8.300 nan 0.000 0.496 42 D N 5.969 126.057 120.400 -0.520 0.000 2.438 42 D HA 0.213 4.853 4.640 0.001 0.000 0.257 42 D C -0.472 175.523 176.300 -0.509 0.000 1.148 42 D CA -0.278 53.495 54.000 -0.377 0.000 0.902 42 D CB 0.931 41.595 40.800 -0.227 0.000 1.062 42 D HN 0.402 nan 8.370 nan 0.000 0.518 43 L N 2.817 123.726 121.223 -0.523 0.000 2.848 43 L HA 0.121 4.462 4.340 0.001 0.000 0.240 43 L C 2.113 178.831 176.870 -0.253 0.000 1.232 43 L CA 0.204 54.753 54.840 -0.485 0.000 1.031 43 L CB -0.498 41.234 42.059 -0.544 0.000 1.338 43 L HN 0.369 nan 8.230 nan 0.000 0.509 44 S N -1.983 113.602 115.700 -0.191 0.000 2.442 44 S HA -0.107 4.363 4.470 0.001 0.000 0.236 44 S C 2.058 176.602 174.600 -0.093 0.000 1.007 44 S CA 0.909 59.045 58.200 -0.106 0.000 0.965 44 S CB -0.560 62.592 63.200 -0.081 0.000 0.773 44 S HN 0.439 nan 8.310 nan 0.000 0.504 45 G N 2.194 110.912 108.800 -0.138 0.000 2.471 45 G HA2 0.030 3.991 3.960 0.001 0.000 0.219 45 G HA3 0.030 3.991 3.960 0.001 0.000 0.219 45 G C 1.235 176.030 174.900 -0.174 0.000 1.125 45 G CA 0.827 45.856 45.100 -0.117 0.000 0.775 45 G HN 0.860 nan 8.290 nan 0.000 0.548 46 I N -4.152 116.264 120.570 -0.256 0.000 3.927 46 I HA 0.591 4.762 4.170 0.001 0.000 0.332 46 I C 1.132 177.266 176.117 0.030 0.000 1.485 46 I CA 0.135 61.220 61.300 -0.357 0.000 1.131 46 I CB 0.474 38.054 38.000 -0.699 0.000 1.092 46 I HN 0.084 nan 8.210 nan 0.000 0.410 47 G N 1.677 110.496 108.800 0.031 0.000 2.144 47 G HA2 -0.165 3.796 3.960 0.001 0.000 0.218 47 G HA3 -0.165 3.796 3.960 0.001 0.000 0.218 47 G C -0.190 174.743 174.900 0.053 0.000 0.988 47 G CA -0.058 45.087 45.100 0.075 0.000 0.659 47 G HN 0.358 nan 8.290 nan 0.000 0.522 48 L N 0.850 122.088 121.223 0.025 0.000 2.334 48 L HA 0.599 4.940 4.340 0.001 0.000 0.272 48 L C 0.817 177.705 176.870 0.031 0.000 1.020 48 L CA -0.996 53.881 54.840 0.061 0.000 0.812 48 L CB 1.540 43.674 42.059 0.126 0.000 1.264 48 L HN 0.072 nan 8.230 nan 0.000 0.439 49 T N 2.004 116.597 114.554 0.064 0.000 2.870 49 T HA 0.184 4.535 4.350 0.001 0.000 0.300 49 T C -2.265 172.448 174.700 0.023 0.000 0.989 49 T CA -0.763 61.360 62.100 0.038 0.000 1.139 49 T CB 0.526 69.424 68.868 0.050 0.000 0.920 49 T HN 0.307 nan 8.240 nan 0.000 0.537 50 P HA 0.148 nan 4.420 nan 0.000 0.267 50 P C -0.316 176.985 177.300 0.002 0.000 1.200 50 P CA -0.233 62.844 63.100 -0.038 0.000 0.772 50 P CB 0.493 32.163 31.700 -0.049 0.000 0.855 51 Q N 0.526 120.338 119.800 0.019 0.000 2.451 51 Q HA 0.659 5.000 4.340 0.001 0.000 0.281 51 Q C -1.208 174.793 176.000 0.002 0.000 1.099 51 Q CA -0.859 54.952 55.803 0.012 0.000 0.806 51 Q CB 2.535 31.263 28.738 -0.016 0.000 1.419 51 Q HN 0.119 nan 8.270 nan 0.000 0.427 52 V N -0.005 119.900 119.914 -0.014 0.000 2.686 52 V HA 0.796 4.916 4.120 0.001 0.000 0.306 52 V C 0.101 176.189 176.094 -0.009 0.000 1.065 52 V CA 0.094 62.388 62.300 -0.010 0.000 0.894 52 V CB 1.536 33.355 31.823 -0.007 0.000 1.004 52 V HN 0.982 nan 8.190 nan 0.000 0.424 53 G N 2.837 111.641 108.800 0.007 0.000 2.756 53 G HA2 -0.185 3.776 3.960 0.001 0.000 0.678 53 G HA3 -0.185 3.776 3.960 0.001 0.000 0.678 53 G C 0.287 175.244 174.900 0.095 0.000 1.349 53 G CA 0.349 45.478 45.100 0.048 0.000 0.847 53 G HN 0.884 nan 8.290 nan 0.000 0.548 54 H N 0.368 119.416 119.070 -0.037 0.000 2.387 54 H HA -0.028 4.529 4.556 0.001 0.000 0.299 54 H C 3.038 178.341 175.328 -0.042 0.000 1.090 54 H CA 1.619 57.647 56.048 -0.033 0.000 1.332 54 H CB 0.076 29.846 29.762 0.014 0.000 1.386 54 H HN 0.715 nan 8.280 nan 0.000 0.516 55 A N 0.800 123.676 122.820 0.094 0.000 1.908 55 A HA -0.138 4.183 4.320 0.001 0.000 0.218 55 A C 2.673 180.258 177.584 0.001 0.000 1.181 55 A CA 1.626 53.687 52.037 0.039 0.000 0.627 55 A CB -1.070 17.947 19.000 0.028 0.000 0.818 55 A HN 0.493 nan 8.150 nan 0.000 0.445 56 G N -0.239 108.548 108.800 -0.022 0.000 2.394 56 G HA2 -0.096 3.865 3.960 0.001 0.000 0.215 56 G HA3 -0.096 3.865 3.960 0.001 0.000 0.215 56 G C 1.517 176.343 174.900 -0.122 0.000 1.165 56 G CA 0.981 46.051 45.100 -0.051 0.000 0.784 56 G HN 0.470 nan 8.290 nan 0.000 0.535 57 I N 0.132 120.563 120.570 -0.232 0.000 2.226 57 I HA -0.121 4.050 4.170 0.001 0.000 0.245 57 I C 2.791 178.841 176.117 -0.112 0.000 1.100 57 I CA 1.058 62.102 61.300 -0.426 0.000 1.374 57 I CB -0.196 37.440 38.000 -0.606 0.000 1.057 57 I HN 0.101 nan 8.210 nan 0.000 0.413 58 R N 0.833 121.300 120.500 -0.055 0.000 2.096 58 R HA -0.194 4.147 4.340 0.001 0.000 0.235 58 R C 2.420 178.729 176.300 0.014 0.000 1.127 58 R CA 1.825 57.932 56.100 0.011 0.000 0.968 58 R CB -0.164 30.144 30.300 0.014 0.000 0.861 58 R HN 0.184 nan 8.270 nan 0.000 0.440 59 E N -0.147 120.049 120.200 -0.006 0.000 2.051 59 E HA -0.212 4.139 4.350 0.001 0.000 0.192 59 E C 1.517 178.090 176.600 -0.046 0.000 0.991 59 E CA 1.488 57.878 56.400 -0.016 0.000 0.799 59 E CB -0.523 29.172 29.700 -0.009 0.000 0.748 59 E HN 0.532 nan 8.360 nan 0.000 0.449 60 F N -0.223 119.588 119.950 -0.232 0.000 2.069 60 F HA -0.132 4.395 4.527 0.001 0.000 0.298 60 F C 1.932 177.441 175.800 -0.486 0.000 1.113 60 F CA 2.129 59.910 58.000 -0.366 0.000 1.214 60 F CB -0.377 38.306 39.000 -0.528 0.000 0.978 60 F HN 0.222 nan 8.300 nan 0.000 0.474 61 F N 0.100 119.951 119.950 -0.165 0.000 2.367 61 F HA -0.078 4.450 4.527 0.002 0.000 0.298 61 F C 2.459 177.958 175.800 -0.502 0.000 1.094 61 F CA 1.432 59.123 58.000 -0.516 0.000 1.409 61 F CB -1.242 37.363 39.000 -0.657 0.000 1.064 61 F HN -0.139 nan 8.300 nan 0.000 0.528 62 T N -0.310 114.190 114.554 -0.091 0.000 2.759 62 T HA -0.257 4.094 4.350 0.001 0.000 0.269 62 T C 1.770 176.438 174.700 -0.053 0.000 1.042 62 T CA 1.812 63.902 62.100 -0.017 0.000 1.140 62 T CB -0.422 68.448 68.868 0.004 0.000 0.864 62 T HN 0.246 nan 8.240 nan 0.000 0.455 63 N N 0.576 119.179 118.700 -0.162 0.000 2.148 63 N HA -0.055 4.686 4.740 0.001 0.000 0.186 63 N C 1.773 177.180 175.510 -0.172 0.000 1.031 63 N CA 0.930 53.878 53.050 -0.169 0.000 0.848 63 N CB -0.463 37.883 38.487 -0.235 0.000 1.005 63 N HN 0.124 nan 8.380 nan 0.000 0.427 64 V N 0.413 120.132 119.914 -0.325 0.000 2.282 64 V HA -0.224 3.897 4.120 0.001 0.000 0.249 64 V C 1.875 178.038 176.094 0.115 0.000 1.057 64 V CA 1.529 63.718 62.300 -0.185 0.000 1.032 64 V CB -0.826 30.809 31.823 -0.312 0.000 0.645 64 V HN 0.272 nan 8.190 nan 0.000 0.447 65 F N 0.623 120.602 119.950 0.048 0.000 2.234 65 F HA 0.018 4.545 4.527 0.000 0.000 0.299 65 F C 2.408 178.190 175.800 -0.030 0.000 1.087 65 F CA 0.595 58.610 58.000 0.026 0.000 1.340 65 F CB -1.484 37.558 39.000 0.070 0.000 1.031 65 F HN 0.132 nan 8.300 nan 0.000 0.500 66 A N -0.368 122.542 122.820 0.149 0.000 1.969 66 A HA -0.106 4.215 4.320 0.001 0.000 0.218 66 A C 1.403 179.000 177.584 0.021 0.000 1.169 66 A CA 1.040 53.112 52.037 0.058 0.000 0.635 66 A CB -0.578 18.438 19.000 0.027 0.000 0.810 66 A HN 0.250 nan 8.150 nan 0.000 0.445 70 H N 0.520 119.547 119.070 -0.073 0.000 2.851 70 H HA 0.620 5.177 4.556 0.001 0.000 0.372 70 H C -1.126 174.237 175.328 0.059 0.000 1.158 70 H CA -0.189 55.837 56.048 -0.037 0.000 1.159 70 H CB 1.297 31.064 29.762 0.008 0.000 1.757 70 H HN 0.352 nan 8.280 nan 0.000 0.546 71 H N -0.047 119.141 119.070 0.196 0.000 2.895 71 H HA 0.681 5.238 4.556 0.001 0.000 0.373 71 H C -1.119 174.256 175.328 0.078 0.000 1.174 71 H CA -1.051 55.102 56.048 0.176 0.000 1.144 71 H CB 2.534 32.472 29.762 0.293 0.000 1.793 71 H HN 0.734 nan 8.280 nan 0.000 0.551 72 A N 2.110 124.965 122.820 0.059 0.000 2.456 72 A HA 0.403 4.724 4.320 0.001 0.000 0.288 72 A C -1.795 175.566 177.584 -0.370 0.000 1.042 72 A CA -0.639 51.330 52.037 -0.113 0.000 0.738 72 A CB 0.681 19.623 19.000 -0.095 0.000 1.266 72 A HN 0.804 nan 8.150 nan 0.000 0.407 73 H N 1.342 120.346 119.070 -0.109 0.000 2.786 73 H HA 0.431 4.988 4.556 0.002 0.000 0.284 73 H C -1.470 173.800 175.328 -0.096 0.000 1.104 73 H CA -0.101 55.936 56.048 -0.018 0.000 1.339 73 H CB 0.319 30.119 29.762 0.062 0.000 1.427 73 H HN 0.608 nan 8.280 nan 0.000 0.497 74 Y N 2.699 123.000 120.300 0.001 0.000 2.335 74 Y HA 0.275 4.826 4.550 0.002 0.000 0.331 74 Y C 0.149 175.989 175.900 -0.100 0.000 1.094 74 Y CA -0.341 57.745 58.100 -0.023 0.000 1.253 74 Y CB 0.725 39.163 38.460 -0.037 0.000 1.203 74 Y HN 0.396 nan 8.280 nan 0.000 0.508 75 L N 4.135 125.369 121.223 0.018 0.000 2.362 75 L HA 0.714 5.055 4.340 0.001 0.000 0.275 75 L C -0.067 176.599 176.870 -0.341 0.000 0.998 75 L CA -0.613 54.088 54.840 -0.232 0.000 0.820 75 L CB 2.106 44.040 42.059 -0.208 0.000 1.270 75 L HN 0.766 nan 8.230 nan 0.000 0.415 76 T N -1.755 112.460 114.554 -0.566 0.000 2.754 76 T HA 0.408 4.759 4.350 0.001 0.000 0.296 76 T C -0.171 174.108 174.700 -0.702 0.000 1.205 76 T CA -0.769 61.039 62.100 -0.487 0.000 1.009 76 T CB 1.484 70.223 68.868 -0.215 0.000 1.368 76 T HN 0.523 nan 8.240 nan 0.000 0.509 77 N N -0.583 117.817 118.700 -0.501 0.000 2.727 77 N HA -0.130 4.611 4.740 0.001 0.000 0.249 77 N C -1.000 174.262 175.510 -0.414 0.000 1.048 77 N CA 0.442 53.174 53.050 -0.529 0.000 0.714 77 N CB -1.963 35.888 38.487 -1.061 0.000 0.959 77 N HN 0.569 nan 8.380 nan 0.000 0.544 78 F N 0.530 120.375 119.950 -0.175 0.000 2.572 78 F HA 0.362 4.890 4.527 0.002 0.000 0.370 78 F C 1.211 176.944 175.800 -0.112 0.000 1.103 78 F CA 0.176 58.095 58.000 -0.134 0.000 1.286 78 F CB 0.633 39.559 39.000 -0.122 0.000 1.105 78 F HN 0.194 nan 8.300 nan 0.000 0.583 79 A N 3.037 125.917 122.820 0.101 0.000 2.408 79 A HA 0.630 4.951 4.320 0.001 0.000 0.295 79 A C -1.243 176.380 177.584 0.064 0.000 1.040 79 A CA -0.749 51.321 52.037 0.054 0.000 0.707 79 A CB 0.896 19.914 19.000 0.030 0.000 1.235 79 A HN 0.450 nan 8.150 nan 0.000 0.418 80 V N 3.057 122.990 119.914 0.032 0.000 2.470 80 V HA 0.235 4.356 4.120 0.001 0.000 0.276 80 V C 1.496 177.627 176.094 0.061 0.000 1.040 80 V CA 1.103 63.418 62.300 0.026 0.000 1.008 80 V CB 0.633 32.441 31.823 -0.025 0.000 0.990 80 V HN 1.090 nan 8.190 nan 0.000 0.477 81 T N 0.693 115.303 114.554 0.093 0.000 3.023 81 T HA 0.444 4.795 4.350 0.001 0.000 0.253 81 T C 0.611 175.374 174.700 0.105 0.000 1.038 81 T CA 0.370 62.535 62.100 0.109 0.000 0.962 81 T CB 0.496 69.455 68.868 0.152 0.000 1.018 81 T HN 0.980 nan 8.240 nan 0.000 0.521 82 G N -0.089 108.779 108.800 0.114 0.000 2.655 82 G HA2 0.486 4.447 3.960 0.001 0.000 0.296 82 G HA3 0.486 4.447 3.960 0.001 0.000 0.296 82 G C -2.507 172.511 174.900 0.197 0.000 1.485 82 G CA -0.881 44.296 45.100 0.129 0.000 0.869 82 G HN 0.231 nan 8.290 nan 0.000 0.540 83 Y N 0.790 121.116 120.300 0.043 0.000 2.323 83 Y HA 0.540 5.090 4.550 0.001 0.000 0.322 83 Y C -0.101 175.845 175.900 0.077 0.000 1.133 83 Y CA -0.788 57.346 58.100 0.057 0.000 1.093 83 Y CB 2.149 40.633 38.460 0.040 0.000 1.203 83 Y HN 0.511 nan 8.280 nan 0.000 0.427 84 E N 3.219 123.199 120.200 -0.367 0.000 2.526 84 E HA 0.415 4.766 4.350 0.001 0.000 0.208 84 E C 1.260 177.603 176.600 -0.429 0.000 0.997 84 E CA 0.675 56.904 56.400 -0.284 0.000 0.961 84 E CB 1.280 30.912 29.700 -0.114 0.000 1.030 84 E HN 1.003 nan 8.360 nan 0.000 0.483 85 G N 0.887 109.129 108.800 -0.930 0.000 3.178 85 G HA2 -0.248 3.713 3.960 0.001 0.000 0.200 85 G HA3 -0.248 3.713 3.960 0.001 0.000 0.200 85 G C 0.596 175.373 174.900 -0.205 0.000 1.831 85 G CA 0.080 44.875 45.100 -0.507 0.000 1.470 85 G HN 0.202 nan 8.290 nan 0.000 0.591 86 D N 1.784 122.108 120.400 -0.126 0.000 2.369 86 D HA 0.281 4.922 4.640 0.001 0.000 0.211 86 D C 1.143 177.470 176.300 0.046 0.000 1.077 86 D CA 1.462 55.404 54.000 -0.097 0.000 0.842 86 D CB 0.831 41.563 40.800 -0.112 0.000 0.947 86 D HN 0.768 nan 8.370 nan 0.000 0.509 87 T N -1.931 112.693 114.554 0.118 0.000 2.906 87 T HA 0.848 5.199 4.350 0.001 0.000 0.295 87 T C -0.490 174.333 174.700 0.206 0.000 1.075 87 T CA -0.880 61.366 62.100 0.242 0.000 1.005 87 T CB 2.923 71.855 68.868 0.107 0.000 1.136 87 T HN -0.031 nan 8.240 nan 0.000 0.498 88 A N 1.078 124.024 122.820 0.210 0.000 2.581 88 A HA 0.967 5.288 4.320 0.001 0.000 0.290 88 A C -0.404 177.234 177.584 0.089 0.000 1.119 88 A CA -0.433 51.669 52.037 0.108 0.000 0.670 88 A CB 1.128 20.117 19.000 -0.018 0.000 1.280 88 A HN 1.920 nan 8.150 nan 0.000 0.425 92 A N 2.529 125.257 122.820 -0.153 0.000 2.539 92 A HA 0.686 5.007 4.320 0.001 0.000 0.296 92 A C -1.920 175.564 177.584 -0.168 0.000 1.073 92 A CA -0.600 51.238 52.037 -0.333 0.000 0.700 92 A CB 1.127 19.781 19.000 -0.576 0.000 1.296 92 A HN 0.450 nan 8.150 nan 0.000 0.405 93 Y N -0.072 119.969 120.300 -0.432 0.000 2.301 93 Y HA 0.537 5.087 4.550 0.001 0.000 0.325 93 Y C 0.468 176.140 175.900 -0.380 0.000 1.203 93 Y CA -1.011 56.897 58.100 -0.320 0.000 1.255 93 Y CB 1.631 39.954 38.460 -0.228 0.000 1.232 93 Y HN 0.489 nan 8.280 nan 0.000 0.501 94 V N 5.158 124.976 119.914 -0.160 0.000 2.604 94 V HA 0.525 4.646 4.120 0.001 0.000 0.305 94 V C -0.770 175.313 176.094 -0.019 0.000 1.043 94 V CA -0.893 61.300 62.300 -0.178 0.000 0.888 94 V CB 1.620 33.272 31.823 -0.285 0.000 0.995 94 V HN 0.619 nan 8.190 nan 0.000 0.429 95 I N 7.099 127.693 120.570 0.040 0.000 2.337 95 I HA 0.532 4.703 4.170 0.001 0.000 0.285 95 I C 0.843 177.016 176.117 0.092 0.000 1.041 95 I CA -0.023 61.317 61.300 0.067 0.000 1.199 95 I CB 1.050 39.060 38.000 0.017 0.000 1.370 95 I HN 0.722 nan 8.210 nan 0.000 0.470 99 V N 0.494 120.515 119.914 0.179 0.000 2.638 99 V HA 0.859 4.980 4.120 0.001 0.000 0.306 99 V C 0.784 176.927 176.094 0.080 0.000 1.052 99 V CA 0.433 62.809 62.300 0.126 0.000 0.885 99 V CB 1.507 33.409 31.823 0.133 0.000 0.999 99 V HN 1.589 nan 8.190 nan 0.000 0.424 100 G N 4.063 112.900 108.800 0.062 0.000 2.599 100 G HA2 0.259 4.220 3.960 0.001 0.000 0.264 100 G HA3 0.259 4.220 3.960 0.001 0.000 0.264 100 G C 0.454 175.353 174.900 -0.001 0.000 1.200 100 G CA -0.393 44.723 45.100 0.027 0.000 0.896 100 G HN 0.878 nan 8.290 nan 0.000 0.536 101 K N -0.253 120.134 120.400 -0.022 0.000 2.280 101 K HA -0.093 4.228 4.320 0.001 0.000 0.202 101 K C 1.545 178.140 176.600 -0.007 0.000 1.047 101 K CA 1.384 57.654 56.287 -0.029 0.000 0.942 101 K CB 0.132 32.611 32.500 -0.036 0.000 0.739 101 K HN 0.645 nan 8.250 nan 0.000 0.457 102 D N -0.645 119.757 120.400 0.003 0.000 2.349 102 D HA 0.000 4.641 4.640 0.001 0.000 0.224 102 D C 1.118 177.428 176.300 0.016 0.000 1.029 102 D CA 0.772 54.777 54.000 0.009 0.000 0.879 102 D CB 0.169 40.975 40.800 0.009 0.000 0.906 102 D HN 0.245 nan 8.370 nan 0.000 0.528 103 G N 0.224 109.037 108.800 0.022 0.000 2.175 103 G HA2 -0.309 3.652 3.960 0.001 0.000 0.244 103 G HA3 -0.309 3.652 3.960 0.001 0.000 0.244 103 G C 0.226 175.149 174.900 0.038 0.000 0.982 103 G CA -0.135 44.984 45.100 0.032 0.000 0.641 103 G HN 0.450 nan 8.290 nan 0.000 0.527 104 R N 0.823 121.346 120.500 0.038 0.000 2.340 104 R HA 0.620 4.961 4.340 0.001 0.000 0.300 104 R C 0.611 176.946 176.300 0.059 0.000 1.069 104 R CA 0.354 56.480 56.100 0.043 0.000 0.984 104 R CB 1.136 31.459 30.300 0.039 0.000 1.003 104 R HN 0.455 nan 8.270 nan 0.000 0.459 105 A N 2.592 125.448 122.820 0.059 0.000 2.293 105 A HA 0.533 4.854 4.320 0.001 0.000 0.302 105 A C -0.672 176.959 177.584 0.078 0.000 1.119 105 A CA -0.551 51.529 52.037 0.072 0.000 0.823 105 A CB 1.490 20.526 19.000 0.060 0.000 1.097 105 A HN 0.482 nan 8.150 nan 0.000 0.491 106 V N 1.066 121.038 119.914 0.097 0.000 2.888 106 V HA 0.759 4.880 4.120 0.001 0.000 0.309 106 V C -0.800 175.356 176.094 0.103 0.000 1.114 106 V CA -0.086 62.277 62.300 0.105 0.000 0.940 106 V CB 2.493 34.395 31.823 0.132 0.000 1.021 106 V HN 0.996 nan 8.190 nan 0.000 0.426 107 T N 5.432 120.043 114.554 0.096 0.000 2.949 107 T HA 0.464 4.815 4.350 0.001 0.000 0.300 107 T C -0.855 173.924 174.700 0.131 0.000 0.988 107 T CA -0.320 61.835 62.100 0.093 0.000 0.993 107 T CB 1.470 70.374 68.868 0.059 0.000 0.984 107 T HN 0.545 nan 8.240 nan 0.000 0.442 108 V N 4.462 124.478 119.914 0.170 0.000 2.385 108 V HA 0.318 4.439 4.120 0.001 0.000 0.269 108 V C 0.041 176.240 176.094 0.174 0.000 1.043 108 V CA -0.798 61.650 62.300 0.247 0.000 0.906 108 V CB 0.614 32.600 31.823 0.271 0.000 0.995 108 V HN 0.810 nan 8.190 nan 0.000 0.467 109 N N 3.974 122.780 118.700 0.177 0.000 2.527 109 N HA 0.664 5.404 4.740 0.001 0.000 0.236 109 N C 0.285 175.861 175.510 0.110 0.000 0.999 109 N CA -0.082 53.022 53.050 0.090 0.000 0.935 109 N CB 1.574 40.084 38.487 0.038 0.000 1.132 109 N HN 0.880 nan 8.380 nan 0.000 0.511 110 G N 0.977 109.793 108.800 0.026 0.000 2.815 110 G HA2 0.580 4.540 3.960 0.001 0.000 0.305 110 G HA3 0.580 4.540 3.960 0.001 0.000 0.305 110 G C -1.234 173.587 174.900 -0.131 0.000 1.277 110 G CA -0.694 44.393 45.100 -0.020 0.000 0.795 110 G HN 0.330 nan 8.290 nan 0.000 0.528 111 R N -0.892 119.543 120.500 -0.108 0.000 2.744 111 R HA 0.478 4.819 4.340 0.001 0.000 0.279 111 R C -1.741 174.502 176.300 -0.095 0.000 0.977 111 R CA -0.733 55.235 56.100 -0.220 0.000 0.906 111 R CB 2.274 32.316 30.300 -0.429 0.000 1.197 111 R HN 0.419 nan 8.270 nan 0.000 0.463 112 Y N 1.386 121.478 120.300 -0.347 0.000 2.342 112 Y HA 0.420 4.971 4.550 0.001 0.000 0.334 112 Y C -0.402 175.281 175.900 -0.362 0.000 1.067 112 Y CA -1.274 56.768 58.100 -0.097 0.000 1.128 112 Y CB 1.013 39.493 38.460 0.034 0.000 1.200 112 Y HN 0.392 nan 8.280 nan 0.000 0.464 113 F N 3.981 124.194 119.950 0.438 0.000 2.434 113 F HA 0.395 4.923 4.527 0.001 0.000 0.355 113 F C -0.969 175.109 175.800 0.463 0.000 1.115 113 F CA -0.848 57.354 58.000 0.336 0.000 1.010 113 F CB 0.648 39.754 39.000 0.176 0.000 1.234 113 F HN 0.182 nan 8.300 nan 0.000 0.439 114 F N 2.193 122.293 119.950 0.250 0.000 2.415 114 F HA 0.395 4.923 4.527 0.001 0.000 0.348 114 F C 0.396 176.275 175.800 0.132 0.000 1.119 114 F CA -1.250 56.835 58.000 0.142 0.000 1.069 114 F CB 1.240 40.258 39.000 0.028 0.000 1.124 114 F HN 0.408 nan 8.300 nan 0.000 0.472 115 E N 3.175 123.483 120.200 0.180 0.000 2.175 115 E HA 0.580 4.931 4.350 0.001 0.000 0.278 115 E C -0.987 175.686 176.600 0.123 0.000 0.969 115 E CA -0.772 55.711 56.400 0.138 0.000 0.796 115 E CB 2.203 31.961 29.700 0.096 0.000 1.104 115 E HN 0.421 nan 8.360 nan 0.000 0.395 116 V N 0.426 120.444 119.914 0.174 0.000 3.040 116 V HA 0.734 4.855 4.120 0.001 0.000 0.312 116 V C -0.662 175.674 176.094 0.402 0.000 1.115 116 V CA -1.151 61.309 62.300 0.267 0.000 0.998 116 V CB 2.080 34.071 31.823 0.281 0.000 1.042 116 V HN 0.706 nan 8.190 nan 0.000 0.433 117 R N 1.401 122.154 120.500 0.422 0.000 2.673 117 R HA 0.584 4.925 4.340 0.001 0.000 0.281 117 R C -0.592 175.727 176.300 0.031 0.000 0.991 117 R CA -0.768 55.484 56.100 0.254 0.000 0.896 117 R CB 2.163 32.525 30.300 0.103 0.000 1.201 117 R HN 0.898 nan 8.270 nan 0.000 0.457 118 R N 1.907 122.131 120.500 -0.460 0.000 2.449 118 R HA 0.120 4.460 4.340 0.001 0.000 0.296 118 R C -0.218 175.879 176.300 -0.338 0.000 1.047 118 R CA 0.562 56.202 56.100 -0.766 0.000 1.018 118 R CB 0.863 30.671 30.300 -0.820 0.000 0.962 118 R HN 0.783 nan 8.270 nan 0.000 0.428 119 T N -1.243 113.158 114.554 -0.256 0.000 2.910 119 T HA 0.305 4.656 4.350 0.001 0.000 0.287 119 T C 1.278 175.899 174.700 -0.131 0.000 1.050 119 T CA -0.270 61.748 62.100 -0.137 0.000 1.011 119 T CB 1.660 70.492 68.868 -0.060 0.000 1.195 119 T HN 0.542 nan 8.240 nan 0.000 0.540 120 E N -0.060 120.089 120.200 -0.084 0.000 2.265 120 E HA -0.063 4.288 4.350 0.001 0.000 0.196 120 E C 1.512 178.083 176.600 -0.050 0.000 0.996 120 E CA 1.173 57.534 56.400 -0.065 0.000 0.832 120 E CB -0.664 29.009 29.700 -0.045 0.000 0.756 120 E HN 0.724 nan 8.360 nan 0.000 0.491 121 K N -0.774 119.603 120.400 -0.039 0.000 2.498 121 K HA 0.419 4.740 4.320 0.001 0.000 0.207 121 K C 0.561 177.152 176.600 -0.014 0.000 1.033 121 K CA 0.216 56.493 56.287 -0.016 0.000 1.138 121 K CB 0.631 33.134 32.500 0.006 0.000 0.860 121 K HN 0.478 nan 8.250 nan 0.000 0.490 122 G N 1.106 109.872 108.800 -0.057 0.000 2.631 122 G HA2 -0.229 3.732 3.960 0.001 0.000 0.504 122 G HA3 -0.229 3.732 3.960 0.001 0.000 0.504 122 G C -1.342 173.525 174.900 -0.054 0.000 1.306 122 G CA -1.082 43.983 45.100 -0.059 0.000 0.897 122 G HN 0.237 nan 8.290 nan 0.000 0.520 123 W N 1.291 122.604 121.300 0.022 0.000 2.264 123 W HA 0.550 5.212 4.660 0.003 0.000 0.331 123 W C 0.814 177.346 176.519 0.020 0.000 1.364 123 W CA 0.133 57.497 57.345 0.030 0.000 1.253 123 W CB 0.732 30.218 29.460 0.042 0.000 1.215 123 W HN 0.335 nan 8.180 nan 0.000 0.561 124 K N 2.436 122.991 120.400 0.258 0.000 2.435 124 K HA 0.649 4.970 4.320 0.001 0.000 0.251 124 K C -0.646 176.023 176.600 0.115 0.000 0.954 124 K CA -1.125 55.243 56.287 0.135 0.000 0.820 124 K CB 1.817 34.374 32.500 0.095 0.000 1.292 124 K HN 0.416 nan 8.250 nan 0.000 0.436 125 A N 0.960 123.750 122.820 -0.049 0.000 2.409 125 A HA 0.277 4.598 4.320 0.001 0.000 0.267 125 A C 1.033 178.657 177.584 0.065 0.000 1.127 125 A CA 0.050 52.009 52.037 -0.130 0.000 0.795 125 A CB -0.176 18.404 19.000 -0.700 0.000 1.061 125 A HN 0.773 nan 8.150 nan 0.000 0.502 126 T N -0.070 114.527 114.554 0.071 0.000 3.015 126 T HA 0.254 4.604 4.350 0.001 0.000 0.250 126 T C 0.719 175.464 174.700 0.075 0.000 1.057 126 T CA 0.287 62.445 62.100 0.097 0.000 1.066 126 T CB 0.016 68.931 68.868 0.079 0.000 0.959 126 T HN 0.658 nan 8.240 nan 0.000 0.488 127 R N -0.175 120.345 120.500 0.033 0.000 2.584 127 R HA 0.497 4.838 4.340 0.001 0.000 0.276 127 R C -2.445 173.843 176.300 -0.019 0.000 1.046 127 R CA -0.856 55.252 56.100 0.013 0.000 0.906 127 R CB 1.811 32.120 30.300 0.015 0.000 1.215 127 R HN 0.259 nan 8.270 nan 0.000 0.449 128 Y N 3.263 123.423 120.300 -0.234 0.000 2.354 128 Y HA 0.455 5.006 4.550 0.001 0.000 0.330 128 Y C -1.257 174.464 175.900 -0.299 0.000 1.011 128 Y CA -0.457 57.440 58.100 -0.338 0.000 1.099 128 Y CB 1.669 39.809 38.460 -0.533 0.000 1.179 128 Y HN 0.748 nan 8.280 nan 0.000 0.442 132 F N -0.168 119.813 119.950 0.052 0.000 2.399 132 F HA 0.590 5.118 4.527 0.002 0.000 0.334 132 F C 0.572 176.357 175.800 -0.026 0.000 1.097 132 F CA -0.583 57.424 58.000 0.012 0.000 1.076 132 F CB 1.292 40.299 39.000 0.012 0.000 1.162 132 F HN 0.191 nan 8.300 nan 0.000 0.495 136 L N 1.342 122.218 121.223 -0.580 0.000 2.559 136 L HA 0.390 4.731 4.340 0.001 0.000 0.282 136 L C 0.205 177.009 176.870 -0.111 0.000 1.232 136 L CA 0.919 55.582 54.840 -0.295 0.000 0.885 136 L CB 0.429 42.335 42.059 -0.256 0.000 1.131 136 L HN 0.472 nan 8.230 nan 0.000 0.498 137 S N 4.468 120.157 115.700 -0.018 0.000 2.461 137 S HA 0.766 5.237 4.470 0.001 0.000 0.322 137 S C 0.067 174.687 174.600 0.032 0.000 1.063 137 S CA 0.304 58.504 58.200 0.001 0.000 1.120 137 S CB -0.320 62.886 63.200 0.011 0.000 0.968 137 S HN 1.526 nan 8.310 nan 0.000 0.467 138 G N 3.355 112.170 108.800 0.024 0.000 2.451 138 G HA2 -0.046 3.915 3.960 0.001 0.000 0.208 138 G HA3 -0.046 3.915 3.960 0.001 0.000 0.208 138 G C -0.475 174.454 174.900 0.047 0.000 1.248 138 G CA -0.278 44.846 45.100 0.041 0.000 0.989 138 G HN 0.946 nan 8.290 nan 0.000 0.559 139 T N 0.062 114.654 114.554 0.064 0.000 2.909 139 T HA 0.603 4.954 4.350 0.001 0.000 0.299 139 T C 0.564 175.317 174.700 0.087 0.000 1.073 139 T CA -0.476 61.663 62.100 0.065 0.000 0.999 139 T CB 1.626 70.521 68.868 0.045 0.000 1.098 139 T HN 0.661 nan 8.240 nan 0.000 0.477 140 L N 2.157 123.437 121.223 0.096 0.000 2.848 140 L HA 0.239 4.580 4.340 0.001 0.000 0.240 140 L C 0.915 177.822 176.870 0.061 0.000 1.232 140 L CA -0.023 54.879 54.840 0.104 0.000 1.031 140 L CB 0.045 42.188 42.059 0.141 0.000 1.338 140 L HN 0.578 nan 8.230 nan 0.000 0.509 141 D N 0.139 120.567 120.400 0.046 0.000 2.183 141 D HA -0.108 4.533 4.640 0.001 0.000 0.203 141 D C 1.687 177.988 176.300 0.002 0.000 0.969 141 D CA 0.949 54.962 54.000 0.022 0.000 0.842 141 D CB 0.166 40.979 40.800 0.021 0.000 0.957 141 D HN 0.213 nan 8.370 nan 0.000 0.484 142 N N 0.136 118.844 118.700 0.013 0.000 2.494 142 N HA -0.010 4.731 4.740 0.001 0.000 0.182 142 N C 1.100 176.578 175.510 -0.054 0.000 1.076 142 N CA 0.371 53.420 53.050 -0.003 0.000 0.908 142 N CB 0.340 38.847 38.487 0.033 0.000 0.967 142 N HN 0.081 nan 8.380 nan 0.000 0.449 143 A N -0.014 122.767 122.820 -0.066 0.000 2.348 143 A HA 0.162 4.483 4.320 0.001 0.000 0.224 143 A C 0.905 178.355 177.584 -0.222 0.000 1.227 143 A CA 0.129 52.040 52.037 -0.211 0.000 0.885 143 A CB 0.409 19.363 19.000 -0.077 0.000 0.933 143 A HN 0.028 nan 8.150 nan 0.000 0.506 144 K N 0.000 120.337 120.400 -0.105 0.000 2.780 144 K HA 0.000 4.321 4.320 0.001 0.000 0.191 144 K CA 0.000 56.249 56.287 -0.064 0.000 0.838 144 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 144 K HN 0.000 nan 8.250 nan 0.000 0.543