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 1qvg_1_O DATA FIRST_RESID 1 DATA SEQUENCE TDLSAQKRLA ADVLDVGKNR VWFNPERQGD IADAITREDV RELVDEGAIQ DATA SEQUENCE AKDKKGNSRG RARERQKKRA KGHQKGAGSR 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 0.000 174.701 174.700 0.001 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 1 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 2 D N 1.514 121.918 120.400 0.006 0.000 2.476 2 D HA 0.376 5.016 4.640 -0.000 0.000 0.251 2 D C 0.353 176.672 176.300 0.031 0.000 1.291 2 D CA -0.767 53.242 54.000 0.016 0.000 0.939 2 D CB 0.911 41.718 40.800 0.011 0.000 1.221 2 D HN 0.618 nan 8.370 nan 0.000 0.567 3 L N 2.574 123.834 121.223 0.061 0.000 2.700 3 L HA 0.103 4.443 4.340 -0.000 0.000 0.234 3 L C 2.071 179.034 176.870 0.156 0.000 1.156 3 L CA -0.103 54.808 54.840 0.119 0.000 0.946 3 L CB -0.144 42.039 42.059 0.207 0.000 1.216 3 L HN 0.272 nan 8.230 nan 0.000 0.493 4 S N 0.841 116.589 115.700 0.080 0.000 2.370 4 S HA -0.231 4.239 4.470 -0.000 0.000 0.226 4 S C 2.233 176.872 174.600 0.064 0.000 1.033 4 S CA 1.051 59.284 58.200 0.054 0.000 1.011 4 S CB -0.275 62.939 63.200 0.024 0.000 0.852 4 S HN 0.411 nan 8.310 nan 0.000 0.457 5 A N 1.717 124.572 122.820 0.059 0.000 1.877 5 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 5 A C 2.331 179.963 177.584 0.079 0.000 1.186 5 A CA 1.832 53.900 52.037 0.051 0.000 0.620 5 A CB -0.991 18.029 19.000 0.033 0.000 0.822 5 A HN 0.530 nan 8.150 nan 0.000 0.443 6 Q N 0.059 119.926 119.800 0.112 0.000 2.061 6 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 6 Q C 2.127 178.298 176.000 0.285 0.000 0.984 6 Q CA 1.726 57.620 55.803 0.153 0.000 0.846 6 Q CB -0.212 28.582 28.738 0.094 0.000 0.902 6 Q HN 0.459 nan 8.270 nan 0.000 0.421 7 K N 0.382 120.978 120.400 0.326 0.000 2.034 7 K HA -0.230 4.090 4.320 -0.000 0.000 0.214 7 K C 2.039 178.686 176.600 0.079 0.000 1.051 7 K CA 1.709 58.074 56.287 0.128 0.000 0.931 7 K CB -0.416 32.039 32.500 -0.075 0.000 0.715 7 K HN 0.237 nan 8.250 nan 0.000 0.446 8 R N 0.978 121.514 120.500 0.061 0.000 2.105 8 R HA -0.096 4.244 4.340 -0.000 0.000 0.239 8 R C 2.446 178.780 176.300 0.057 0.000 1.135 8 R CA 1.049 57.173 56.100 0.041 0.000 0.967 8 R CB -0.194 30.125 30.300 0.031 0.000 0.861 8 R HN 0.125 nan 8.270 nan 0.000 0.442 9 L N 0.220 121.491 121.223 0.080 0.000 2.005 9 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 9 L C 2.792 179.716 176.870 0.090 0.000 1.072 9 L CA 1.286 56.169 54.840 0.072 0.000 0.744 9 L CB -0.653 41.444 42.059 0.063 0.000 0.895 9 L HN 0.316 nan 8.230 nan 0.000 0.433 10 A N 0.230 123.140 122.820 0.150 0.000 1.892 10 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 10 A C 2.494 180.144 177.584 0.111 0.000 1.188 10 A CA 2.137 54.277 52.037 0.172 0.000 0.631 10 A CB -0.936 18.275 19.000 0.351 0.000 0.822 10 A HN 0.446 nan 8.150 nan 0.000 0.447 11 A N -0.580 122.289 122.820 0.082 0.000 1.978 11 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 11 A C 1.821 179.429 177.584 0.041 0.000 1.170 11 A CA 2.355 54.420 52.037 0.046 0.000 0.636 11 A CB -0.625 18.387 19.000 0.020 0.000 0.810 11 A HN 0.625 nan 8.150 nan 0.000 0.448 12 D N -1.345 119.080 120.400 0.042 0.000 2.162 12 D HA -0.070 4.570 4.640 -0.000 0.000 0.205 12 D C 1.815 178.136 176.300 0.035 0.000 0.964 12 D CA 1.189 55.209 54.000 0.033 0.000 0.847 12 D CB -0.064 40.754 40.800 0.029 0.000 0.988 12 D HN 0.100 nan 8.370 nan 0.000 0.480 13 V N 0.266 120.206 119.914 0.043 0.000 2.307 13 V HA -0.100 4.020 4.120 -0.000 0.000 0.245 13 V C 2.201 178.321 176.094 0.043 0.000 1.045 13 V CA 1.344 63.668 62.300 0.041 0.000 1.024 13 V CB -0.378 31.471 31.823 0.044 0.000 0.651 13 V HN 0.298 nan 8.190 nan 0.000 0.449 14 L N -0.006 121.251 121.223 0.056 0.000 2.465 14 L HA 0.017 4.357 4.340 -0.000 0.000 0.224 14 L C 1.056 177.951 176.870 0.041 0.000 1.145 14 L CA 1.252 56.125 54.840 0.055 0.000 0.834 14 L CB -0.481 41.622 42.059 0.074 0.000 0.944 14 L HN 0.506 nan 8.230 nan 0.000 0.451 15 D N 0.913 121.334 120.400 0.035 0.000 2.927 15 D HA -0.160 4.480 4.640 -0.000 0.000 0.236 15 D C -0.946 175.369 176.300 0.024 0.000 1.163 15 D CA 0.276 54.292 54.000 0.026 0.000 0.801 15 D CB -0.540 40.273 40.800 0.022 0.000 0.975 15 D HN 0.010 nan 8.370 nan 0.000 0.413 16 V N -0.337 119.592 119.914 0.025 0.000 3.232 16 V HA 0.704 4.824 4.120 -0.000 0.000 0.303 16 V C 1.090 177.192 176.094 0.014 0.000 1.311 16 V CA -0.606 61.706 62.300 0.020 0.000 1.061 16 V CB 1.926 33.765 31.823 0.027 0.000 1.085 16 V HN 0.341 nan 8.190 nan 0.000 0.447 17 G N 0.222 109.026 108.800 0.007 0.000 2.442 17 G HA2 0.305 4.265 3.960 -0.000 0.000 0.249 17 G HA3 0.305 4.265 3.960 -0.000 0.000 0.249 17 G C 0.536 175.431 174.900 -0.008 0.000 1.263 17 G CA -0.172 44.928 45.100 0.000 0.000 0.846 17 G HN 0.841 nan 8.290 nan 0.000 0.555 18 K N 1.372 121.762 120.400 -0.016 0.000 2.074 18 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 18 K C 1.992 178.557 176.600 -0.058 0.000 1.048 18 K CA 1.521 57.784 56.287 -0.040 0.000 0.926 18 K CB -0.035 32.441 32.500 -0.040 0.000 0.713 18 K HN 0.462 nan 8.250 nan 0.000 0.444 19 N N 0.822 119.499 118.700 -0.038 0.000 2.585 19 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 19 N C 1.203 176.699 175.510 -0.023 0.000 1.102 19 N CA 0.855 53.884 53.050 -0.036 0.000 0.920 19 N CB 0.073 38.548 38.487 -0.021 0.000 0.963 19 N HN 0.269 nan 8.380 nan 0.000 0.447 20 R N 0.431 120.922 120.500 -0.014 0.000 2.334 20 R HA 0.094 4.434 4.340 -0.000 0.000 0.212 20 R C 0.466 176.785 176.300 0.031 0.000 0.897 20 R CA -0.088 56.018 56.100 0.010 0.000 1.056 20 R CB 0.567 30.874 30.300 0.013 0.000 1.046 20 R HN 0.005 nan 8.270 nan 0.000 0.513 21 V N -1.111 118.796 119.914 -0.013 0.000 2.555 21 V HA 0.278 4.398 4.120 -0.000 0.000 0.286 21 V C -0.658 175.418 176.094 -0.031 0.000 1.044 21 V CA -0.928 61.368 62.300 -0.006 0.000 1.026 21 V CB 0.756 32.522 31.823 -0.094 0.000 0.981 21 V HN 0.229 nan 8.190 nan 0.000 0.480 22 W N 6.143 127.395 121.300 -0.080 0.000 2.606 22 W HA 0.782 5.442 4.660 0.000 0.000 0.332 22 W C -1.666 174.983 176.519 0.217 0.000 1.052 22 W CA -1.284 56.044 57.345 -0.030 0.000 1.223 22 W CB 1.883 31.359 29.460 0.026 0.000 1.383 22 W HN 0.519 nan 8.180 nan 0.000 0.524 23 F N 5.374 124.877 119.950 -0.746 0.000 2.493 23 F HA 0.200 4.727 4.527 -0.000 0.000 0.329 23 F C 0.478 175.405 175.800 -1.456 0.000 1.126 23 F CA -1.943 55.589 58.000 -0.781 0.000 0.937 23 F CB 1.052 39.813 39.000 -0.400 0.000 1.146 23 F HN 0.333 nan 8.300 nan 0.000 0.442 24 N N 5.491 123.461 118.700 -1.216 0.000 2.414 24 N HA -0.001 4.739 4.740 -0.000 0.000 0.268 24 N C -1.851 173.404 175.510 -0.424 0.000 1.286 24 N CA -0.738 51.730 53.050 -0.969 0.000 0.896 24 N CB 1.220 39.530 38.487 -0.296 0.000 1.093 24 N HN 0.211 nan 8.380 nan 0.000 0.480 25 P HA -0.097 nan 4.420 nan 0.000 0.222 25 P C 0.129 177.387 177.300 -0.070 0.000 1.142 25 P CA 1.263 64.288 63.100 -0.126 0.000 0.788 25 P CB 0.273 31.951 31.700 -0.037 0.000 0.767 26 E N -1.064 119.104 120.200 -0.053 0.000 2.474 26 E HA 0.084 4.434 4.350 -0.000 0.000 0.194 26 E C 0.932 177.505 176.600 -0.045 0.000 1.041 26 E CA 0.149 56.533 56.400 -0.027 0.000 0.874 26 E CB 0.115 29.819 29.700 0.008 0.000 0.914 26 E HN 0.278 nan 8.360 nan 0.000 0.498 27 R N 0.804 121.255 120.500 -0.083 0.000 2.748 27 R HA 0.188 4.528 4.340 -0.000 0.000 0.395 27 R C 0.999 177.223 176.300 -0.127 0.000 1.128 27 R CA -0.062 55.981 56.100 -0.095 0.000 1.042 27 R CB 0.379 30.620 30.300 -0.098 0.000 1.392 27 R HN 0.143 nan 8.270 nan 0.000 0.582 28 Q N 0.329 120.067 119.800 -0.103 0.000 2.020 28 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 28 Q C 2.137 178.082 176.000 -0.092 0.000 0.982 28 Q CA 1.819 57.563 55.803 -0.098 0.000 0.838 28 Q CB -0.178 28.526 28.738 -0.057 0.000 0.899 28 Q HN 0.492 nan 8.270 nan 0.000 0.423 29 G N 1.832 110.592 108.800 -0.067 0.000 2.529 29 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.219 29 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.219 29 G C 1.048 175.905 174.900 -0.071 0.000 1.177 29 G CA 1.412 46.478 45.100 -0.057 0.000 0.773 29 G HN 0.277 nan 8.290 nan 0.000 0.573 30 D N 0.504 120.856 120.400 -0.081 0.000 2.117 30 D HA -0.081 4.559 4.640 -0.000 0.000 0.197 30 D C 2.612 178.839 176.300 -0.122 0.000 0.987 30 D CA 0.787 54.735 54.000 -0.087 0.000 0.829 30 D CB -0.130 40.620 40.800 -0.082 0.000 0.961 30 D HN 0.388 nan 8.370 nan 0.000 0.460 31 I N 1.296 121.760 120.570 -0.177 0.000 2.394 31 I HA -0.213 3.957 4.170 -0.000 0.000 0.251 31 I C 2.583 178.586 176.117 -0.190 0.000 1.136 31 I CA 0.610 61.750 61.300 -0.266 0.000 1.425 31 I CB -0.241 37.482 38.000 -0.461 0.000 1.079 31 I HN -0.098 nan 8.210 nan 0.000 0.425 32 A N 0.682 123.426 122.820 -0.126 0.000 1.908 32 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 32 A C 1.926 179.471 177.584 -0.064 0.000 1.181 32 A CA 1.962 53.953 52.037 -0.076 0.000 0.627 32 A CB -0.534 18.434 19.000 -0.053 0.000 0.818 32 A HN 0.352 nan 8.150 nan 0.000 0.445 33 D N 0.247 120.608 120.400 -0.066 0.000 2.312 33 D HA 0.116 4.756 4.640 -0.000 0.000 0.211 33 D C 0.961 177.229 176.300 -0.054 0.000 0.964 33 D CA 0.923 54.892 54.000 -0.051 0.000 0.877 33 D CB -0.352 40.420 40.800 -0.047 0.000 0.924 33 D HN 0.424 nan 8.370 nan 0.000 0.515 34 A N 0.994 123.769 122.820 -0.076 0.000 2.522 34 A HA 0.127 4.447 4.320 -0.000 0.000 0.256 34 A C 0.999 178.554 177.584 -0.048 0.000 1.086 34 A CA 0.123 52.117 52.037 -0.072 0.000 0.763 34 A CB 0.168 19.101 19.000 -0.112 0.000 1.024 34 A HN 0.039 nan 8.150 nan 0.000 0.502 35 I N 1.535 122.086 120.570 -0.032 0.000 4.433 35 I HA 0.044 4.214 4.170 -0.000 0.000 0.322 35 I C 1.302 177.412 176.117 -0.012 0.000 1.284 35 I CA 1.305 62.593 61.300 -0.019 0.000 1.269 35 I CB -0.298 37.693 38.000 -0.016 0.000 1.219 35 I HN 0.731 nan 8.210 nan 0.000 0.436 36 T N -2.076 112.470 114.554 -0.013 0.000 2.940 36 T HA 0.433 4.783 4.350 -0.000 0.000 0.288 36 T C 1.105 175.803 174.700 -0.004 0.000 1.033 36 T CA -0.507 61.589 62.100 -0.006 0.000 1.033 36 T CB 2.327 71.191 68.868 -0.006 0.000 1.079 36 T HN -0.019 nan 8.240 nan 0.000 0.496 37 R N 0.223 120.724 120.500 0.003 0.000 2.117 37 R HA -0.132 4.208 4.340 -0.000 0.000 0.243 37 R C 2.229 178.531 176.300 0.004 0.000 1.143 37 R CA 1.790 57.894 56.100 0.008 0.000 0.968 37 R CB -0.337 29.970 30.300 0.012 0.000 0.863 37 R HN 0.777 nan 8.270 nan 0.000 0.444 38 E N 0.843 121.043 120.200 0.000 0.000 2.077 38 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 38 E C 1.313 177.909 176.600 -0.008 0.000 0.989 38 E CA 1.592 57.992 56.400 -0.001 0.000 0.800 38 E CB -0.141 29.557 29.700 -0.002 0.000 0.746 38 E HN 0.192 nan 8.360 nan 0.000 0.452 39 D N -0.485 119.906 120.400 -0.015 0.000 2.190 39 D HA -0.149 4.491 4.640 -0.000 0.000 0.200 39 D C 1.944 178.223 176.300 -0.035 0.000 0.992 39 D CA 1.060 55.044 54.000 -0.027 0.000 0.854 39 D CB -0.191 40.588 40.800 -0.034 0.000 0.936 39 D HN 0.124 nan 8.370 nan 0.000 0.462 40 V N 1.443 121.341 119.914 -0.026 0.000 2.229 40 V HA -0.236 3.884 4.120 -0.000 0.000 0.243 40 V C 2.486 178.576 176.094 -0.008 0.000 1.042 40 V CA 1.576 63.861 62.300 -0.026 0.000 1.000 40 V CB -0.384 31.441 31.823 0.003 0.000 0.637 40 V HN 0.154 nan 8.190 nan 0.000 0.446 41 R N 0.023 120.526 120.500 0.006 0.000 2.153 41 R HA -0.297 4.043 4.340 -0.000 0.000 0.252 41 R C 2.272 178.577 176.300 0.008 0.000 1.158 41 R CA 2.130 58.238 56.100 0.014 0.000 0.975 41 R CB -0.563 29.745 30.300 0.013 0.000 0.871 41 R HN 0.677 nan 8.270 nan 0.000 0.450 42 E N 1.151 121.349 120.200 -0.003 0.000 2.051 42 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 42 E C 2.041 178.635 176.600 -0.009 0.000 0.991 42 E CA 0.865 57.262 56.400 -0.006 0.000 0.799 42 E CB 0.016 29.707 29.700 -0.013 0.000 0.748 42 E HN 0.311 nan 8.360 nan 0.000 0.449 43 L N 0.268 121.476 121.223 -0.025 0.000 2.217 43 L HA -0.118 4.222 4.340 -0.000 0.000 0.211 43 L C 2.392 179.263 176.870 0.001 0.000 1.107 43 L CA 0.242 55.060 54.840 -0.037 0.000 0.783 43 L CB -0.044 41.956 42.059 -0.099 0.000 0.919 43 L HN 0.119 nan 8.230 nan 0.000 0.442 44 V N -0.202 119.723 119.914 0.018 0.000 2.307 44 V HA -0.265 3.855 4.120 -0.000 0.000 0.245 44 V C 1.935 178.060 176.094 0.052 0.000 1.045 44 V CA 1.841 64.174 62.300 0.055 0.000 1.024 44 V CB -0.389 31.468 31.823 0.056 0.000 0.651 44 V HN 0.446 nan 8.190 nan 0.000 0.449 45 D N -0.148 120.271 120.400 0.033 0.000 2.264 45 D HA -0.137 4.503 4.640 -0.000 0.000 0.208 45 D C 1.845 178.163 176.300 0.030 0.000 0.966 45 D CA 0.864 54.881 54.000 0.029 0.000 0.864 45 D CB -0.105 40.706 40.800 0.018 0.000 0.933 45 D HN 0.569 nan 8.370 nan 0.000 0.499 46 E N -0.350 119.868 120.200 0.030 0.000 2.479 46 E HA 0.201 4.551 4.350 -0.000 0.000 0.193 46 E C 1.163 177.797 176.600 0.058 0.000 1.049 46 E CA 0.103 56.522 56.400 0.032 0.000 0.870 46 E CB 0.349 30.059 29.700 0.017 0.000 0.944 46 E HN 0.208 nan 8.360 nan 0.000 0.492 47 G N 1.216 110.063 108.800 0.078 0.000 2.166 47 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.260 47 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.260 47 G C 0.986 176.014 174.900 0.214 0.000 0.986 47 G CA 0.472 45.648 45.100 0.128 0.000 0.683 47 G HN 0.439 nan 8.290 nan 0.000 0.527 48 A N -0.959 121.947 122.820 0.143 0.000 2.067 48 A HA 0.596 4.916 4.320 -0.000 0.000 0.217 48 A C 1.072 178.732 177.584 0.126 0.000 1.156 48 A CA 1.098 53.198 52.037 0.106 0.000 0.683 48 A CB 0.171 19.156 19.000 -0.024 0.000 0.808 48 A HN 0.754 nan 8.150 nan 0.000 0.455 49 I N 0.028 120.712 120.570 0.191 0.000 2.466 49 I HA 0.343 4.513 4.170 -0.000 0.000 0.289 49 I C -0.729 175.601 176.117 0.355 0.000 1.026 49 I CA -0.377 61.101 61.300 0.296 0.000 1.078 49 I CB 1.871 39.968 38.000 0.162 0.000 1.249 49 I HN 0.292 nan 8.210 nan 0.000 0.429 50 Q N 3.859 123.948 119.800 0.480 0.000 2.615 50 Q HA 0.813 5.153 4.340 -0.000 0.000 0.298 50 Q C -1.222 174.926 176.000 0.248 0.000 1.023 50 Q CA -1.094 54.888 55.803 0.298 0.000 0.768 50 Q CB 2.876 31.739 28.738 0.209 0.000 1.500 50 Q HN 0.710 nan 8.270 nan 0.000 0.441 51 A N 1.231 124.129 122.820 0.129 0.000 2.318 51 A HA 0.558 4.878 4.320 -0.000 0.000 0.317 51 A C -0.844 176.762 177.584 0.037 0.000 1.159 51 A CA -0.529 51.561 52.037 0.089 0.000 0.799 51 A CB 0.918 19.956 19.000 0.063 0.000 1.194 51 A HN 0.532 nan 8.150 nan 0.000 0.479 52 K N 1.269 121.689 120.400 0.033 0.000 2.276 52 K HA 0.184 4.504 4.320 -0.000 0.000 0.259 52 K C -0.442 176.151 176.600 -0.012 0.000 1.001 52 K CA 0.208 56.489 56.287 -0.010 0.000 0.927 52 K CB 0.363 32.864 32.500 0.001 0.000 0.969 52 K HN 0.708 nan 8.250 nan 0.000 0.490 53 D N 2.240 122.624 120.400 -0.026 0.000 2.256 53 D HA 0.062 4.702 4.640 -0.000 0.000 0.250 53 D C -0.433 175.859 176.300 -0.013 0.000 1.093 53 D CA -0.204 53.785 54.000 -0.019 0.000 0.882 53 D CB 1.061 41.845 40.800 -0.027 0.000 1.185 53 D HN 0.382 nan 8.370 nan 0.000 0.437 54 K N 0.767 121.163 120.400 -0.007 0.000 2.249 54 K HA 0.286 4.606 4.320 -0.000 0.000 0.280 54 K C 0.216 176.812 176.600 -0.007 0.000 1.033 54 K CA -0.778 55.506 56.287 -0.005 0.000 0.946 54 K CB 1.434 33.933 32.500 -0.002 0.000 1.005 54 K HN 0.271 nan 8.250 nan 0.000 0.469 55 K N 0.679 121.075 120.400 -0.006 0.000 2.090 55 K HA 0.495 4.815 4.320 -0.000 0.000 0.250 55 K C -0.312 176.285 176.600 -0.004 0.000 1.004 55 K CA -0.847 55.436 56.287 -0.006 0.000 0.919 55 K CB 1.311 33.807 32.500 -0.006 0.000 1.045 55 K HN 0.725 nan 8.250 nan 0.000 0.471 56 G N 0.769 109.566 108.800 -0.004 0.000 2.563 56 G HA2 0.276 4.236 3.960 -0.000 0.000 0.302 56 G HA3 0.276 4.236 3.960 -0.000 0.000 0.302 56 G C -1.411 173.487 174.900 -0.003 0.000 1.301 56 G CA -1.020 44.078 45.100 -0.003 0.000 0.965 56 G HN 0.587 nan 8.290 nan 0.000 0.480 57 N N 0.365 119.064 118.700 -0.002 0.000 2.497 57 N HA 0.326 5.066 4.740 -0.000 0.000 0.271 57 N C 0.225 175.734 175.510 -0.001 0.000 1.142 57 N CA -0.013 53.036 53.050 -0.001 0.000 0.965 57 N CB 1.237 39.723 38.487 -0.001 0.000 1.077 57 N HN 0.305 nan 8.380 nan 0.000 0.462 58 S N 1.891 117.590 115.700 -0.002 0.000 2.488 58 S HA 0.118 4.588 4.470 -0.000 0.000 0.278 58 S C 1.148 175.748 174.600 -0.000 0.000 1.259 58 S CA -0.267 57.933 58.200 -0.001 0.000 1.061 58 S CB 0.553 63.752 63.200 -0.002 0.000 0.910 58 S HN 0.396 nan 8.310 nan 0.000 0.491 59 R N 2.205 122.705 120.500 -0.000 0.000 2.426 59 R HA 0.116 4.456 4.340 -0.000 0.000 0.263 59 R C 2.005 178.305 176.300 0.001 0.000 0.961 59 R CA -0.024 56.077 56.100 0.001 0.000 1.086 59 R CB -0.097 30.204 30.300 0.000 0.000 1.186 59 R HN 0.782 nan 8.270 nan 0.000 0.537 60 G N 1.757 110.558 108.800 0.001 0.000 2.552 60 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.216 60 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.216 60 G C 1.273 176.175 174.900 0.003 0.000 1.240 60 G CA 0.339 45.440 45.100 0.002 0.000 0.796 60 G HN 0.269 nan 8.290 nan 0.000 0.568 61 R N 0.848 121.349 120.500 0.003 0.000 2.185 61 R HA -0.080 4.260 4.340 -0.000 0.000 0.247 61 R C 2.840 179.143 176.300 0.005 0.000 1.159 61 R CA 1.106 57.209 56.100 0.004 0.000 0.988 61 R CB -0.453 29.849 30.300 0.004 0.000 0.871 61 R HN 0.369 nan 8.270 nan 0.000 0.458 62 A N 1.521 124.344 122.820 0.004 0.000 1.873 62 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 62 A C 2.135 179.722 177.584 0.005 0.000 1.186 62 A CA 1.144 53.184 52.037 0.005 0.000 0.616 62 A CB -0.299 18.703 19.000 0.003 0.000 0.823 62 A HN 0.218 nan 8.150 nan 0.000 0.442 63 R N -0.270 120.233 120.500 0.004 0.000 2.081 63 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 63 R C 2.173 178.476 176.300 0.006 0.000 1.131 63 R CA 1.472 57.574 56.100 0.004 0.000 0.960 63 R CB -0.319 29.982 30.300 0.003 0.000 0.856 63 R HN 0.668 nan 8.270 nan 0.000 0.436 64 E N 0.390 120.594 120.200 0.008 0.000 2.038 64 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 64 E C 2.119 178.728 176.600 0.015 0.000 1.000 64 E CA 1.126 57.532 56.400 0.011 0.000 0.803 64 E CB -0.120 29.587 29.700 0.011 0.000 0.750 64 E HN 0.221 nan 8.360 nan 0.000 0.448 65 R N 0.989 121.498 120.500 0.014 0.000 2.096 65 R HA -0.247 4.093 4.340 -0.000 0.000 0.240 65 R C 2.324 178.633 176.300 0.015 0.000 1.139 65 R CA 1.978 58.088 56.100 0.018 0.000 0.952 65 R CB -0.129 30.179 30.300 0.014 0.000 0.854 65 R HN 0.217 nan 8.270 nan 0.000 0.436 66 Q N 0.014 119.820 119.800 0.009 0.000 2.112 66 Q HA -0.220 4.120 4.340 -0.000 0.000 0.206 66 Q C 2.096 178.096 176.000 0.001 0.000 0.987 66 Q CA 2.193 57.998 55.803 0.004 0.000 0.858 66 Q CB 0.021 28.760 28.738 0.002 0.000 0.905 66 Q HN 0.376 nan 8.270 nan 0.000 0.420 67 K N 0.271 120.673 120.400 0.003 0.000 1.984 67 K HA -0.104 4.216 4.320 -0.000 0.000 0.209 67 K C 2.036 178.634 176.600 -0.005 0.000 1.046 67 K CA 0.915 57.201 56.287 -0.002 0.000 0.934 67 K CB -0.024 32.479 32.500 0.004 0.000 0.717 67 K HN 0.011 nan 8.250 nan 0.000 0.438 68 K N 1.011 121.422 120.400 0.018 0.000 2.089 68 K HA -0.191 4.129 4.320 -0.000 0.000 0.210 68 K C 2.113 178.714 176.600 0.003 0.000 1.048 68 K CA 1.508 57.820 56.287 0.042 0.000 0.926 68 K CB -0.250 32.302 32.500 0.087 0.000 0.714 68 K HN 0.215 nan 8.250 nan 0.000 0.448 69 R N 0.052 120.555 120.500 0.005 0.000 2.119 69 R HA 0.033 4.373 4.340 -0.000 0.000 0.222 69 R C 2.290 178.570 176.300 -0.033 0.000 1.088 69 R CA 0.874 56.971 56.100 -0.006 0.000 0.984 69 R CB -0.192 30.112 30.300 0.007 0.000 0.884 69 R HN 0.163 nan 8.270 nan 0.000 0.447 70 A N 1.379 124.178 122.820 -0.034 0.000 2.066 70 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 70 A C 1.948 179.491 177.584 -0.068 0.000 1.157 70 A CA 1.159 53.173 52.037 -0.039 0.000 0.670 70 A CB -0.060 18.923 19.000 -0.027 0.000 0.804 70 A HN 0.105 nan 8.150 nan 0.000 0.453 71 K N -1.081 119.256 120.400 -0.105 0.000 2.404 71 K HA 0.274 4.594 4.320 -0.000 0.000 0.194 71 K C 0.906 177.326 176.600 -0.299 0.000 1.023 71 K CA 1.140 57.322 56.287 -0.175 0.000 1.094 71 K CB -0.150 32.246 32.500 -0.174 0.000 0.841 71 K HN 0.717 nan 8.250 nan 0.000 0.523 72 G N 0.021 108.683 108.800 -0.230 0.000 2.184 72 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.206 72 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.206 72 G C -0.340 174.479 174.900 -0.133 0.000 0.995 72 G CA 0.096 45.075 45.100 -0.203 0.000 0.651 72 G HN 0.409 nan 8.290 nan 0.000 0.511 73 H N -0.031 119.040 119.070 0.002 0.000 2.570 73 H HA 0.585 5.141 4.556 -0.000 0.000 0.342 73 H C 1.180 176.509 175.328 0.002 0.000 1.245 73 H CA 0.307 56.356 56.048 0.002 0.000 1.318 73 H CB 0.269 30.032 29.762 0.002 0.000 1.694 73 H HN 0.369 nan 8.280 nan 0.000 0.592 74 Q N -0.265 119.626 119.800 0.153 0.000 2.453 74 Q HA -0.205 4.135 4.340 -0.000 0.000 0.294 74 Q C -0.229 175.803 176.000 0.053 0.000 1.295 74 Q CA 0.714 56.560 55.803 0.073 0.000 0.853 74 Q CB -1.033 27.742 28.738 0.061 0.000 1.193 74 Q HN 0.544 nan 8.270 nan 0.000 0.461 75 K N -0.619 119.814 120.400 0.055 0.000 2.644 75 K HA 0.190 4.510 4.320 -0.000 0.000 0.198 75 K C 0.634 177.253 176.600 0.032 0.000 1.113 75 K CA 0.279 56.588 56.287 0.037 0.000 1.073 75 K CB 1.210 33.729 32.500 0.032 0.000 0.811 75 K HN 0.283 nan 8.250 nan 0.000 0.508 76 G N 0.396 109.215 108.800 0.031 0.000 2.636 76 G HA2 0.214 4.174 3.960 -0.000 0.000 0.246 76 G HA3 0.214 4.174 3.960 -0.000 0.000 0.246 76 G C 1.132 176.042 174.900 0.016 0.000 1.216 76 G CA 0.112 45.225 45.100 0.023 0.000 0.854 76 G HN 0.153 nan 8.290 nan 0.000 0.572 77 A N 0.222 123.050 122.820 0.013 0.000 2.042 77 A HA -0.042 4.278 4.320 -0.000 0.000 0.222 77 A C 2.409 179.998 177.584 0.008 0.000 1.167 77 A CA 2.332 54.375 52.037 0.010 0.000 0.649 77 A CB -0.613 18.392 19.000 0.008 0.000 0.809 77 A HN 1.184 nan 8.150 nan 0.000 0.457 78 G N -2.114 106.690 108.800 0.008 0.000 2.920 78 G HA2 0.211 4.171 3.960 -0.000 0.000 0.208 78 G HA3 0.211 4.171 3.960 -0.000 0.000 0.208 78 G C 1.082 175.987 174.900 0.007 0.000 1.159 78 G CA 0.889 45.993 45.100 0.006 0.000 0.784 78 G HN 0.468 nan 8.290 nan 0.000 0.535 79 S N -0.479 115.227 115.700 0.010 0.000 2.559 79 S HA 0.265 4.735 4.470 -0.000 0.000 0.226 79 S C 0.778 175.385 174.600 0.011 0.000 1.000 79 S CA -0.490 57.717 58.200 0.011 0.000 0.948 79 S CB 0.634 63.844 63.200 0.016 0.000 0.870 79 S HN 0.300 nan 8.310 nan 0.000 0.497 80 R N 0.870 121.376 120.500 0.010 0.000 2.407 80 R HA 0.466 4.806 4.340 -0.000 0.000 0.303 80 R C 0.375 176.679 176.300 0.007 0.000 0.981 80 R CA -0.391 55.714 56.100 0.009 0.000 0.905 80 R CB 0.900 31.206 30.300 0.009 0.000 1.099 80 R HN -0.135 nan 8.270 nan 0.000 0.459 81 K N 0.740 121.144 120.400 0.007 0.000 2.403 81 K HA 0.209 4.529 4.320 -0.000 0.000 0.199 81 K C 0.607 177.210 176.600 0.005 0.000 1.199 81 K CA 0.415 56.705 56.287 0.005 0.000 0.924 81 K CB 0.723 33.226 32.500 0.005 0.000 1.137 81 K HN 0.702 nan 8.250 nan 0.000 0.510 82 G N 0.629 109.432 108.800 0.005 0.000 2.528 82 G HA2 0.284 4.244 3.960 -0.000 0.000 0.289 82 G HA3 0.284 4.244 3.960 -0.000 0.000 0.289 82 G C -0.652 174.251 174.900 0.005 0.000 1.192 82 G CA -0.373 44.730 45.100 0.005 0.000 0.921 82 G HN 0.019 nan 8.290 nan 0.000 0.512 83 K N -0.459 119.944 120.400 0.004 0.000 2.234 83 K HA 0.371 4.691 4.320 -0.000 0.000 0.251 83 K C 1.506 178.109 176.600 0.006 0.000 1.011 83 K CA 0.700 56.990 56.287 0.004 0.000 0.889 83 K CB 0.554 33.055 32.500 0.003 0.000 1.011 83 K HN 0.378 nan 8.250 nan 0.000 0.505 84 A N 1.404 124.228 122.820 0.006 0.000 1.855 84 A HA -0.029 4.291 4.320 -0.000 0.000 0.215 84 A C 1.980 179.569 177.584 0.009 0.000 1.191 84 A CA 1.898 53.940 52.037 0.008 0.000 0.613 84 A CB -1.367 17.638 19.000 0.008 0.000 0.829 84 A HN 0.816 nan 8.150 nan 0.000 0.442 85 G N -1.044 107.760 108.800 0.008 0.000 2.615 85 G HA2 0.104 4.064 3.960 -0.000 0.000 0.213 85 G HA3 0.104 4.064 3.960 -0.000 0.000 0.213 85 G C 1.297 176.203 174.900 0.010 0.000 1.135 85 G CA 1.268 46.373 45.100 0.010 0.000 0.772 85 G HN 0.779 nan 8.290 nan 0.000 0.542 86 A N 0.526 123.351 122.820 0.008 0.000 1.956 86 A HA 0.247 4.567 4.320 -0.000 0.000 0.212 86 A C 2.375 179.964 177.584 0.009 0.000 1.188 86 A CA 0.729 52.770 52.037 0.008 0.000 0.675 86 A CB -0.086 18.918 19.000 0.006 0.000 0.845 86 A HN 0.301 nan 8.150 nan 0.000 0.455 87 R N -0.957 119.548 120.500 0.009 0.000 2.115 87 R HA 0.026 4.366 4.340 -0.000 0.000 0.226 87 R C 0.781 177.088 176.300 0.011 0.000 1.100 87 R CA 1.131 57.237 56.100 0.010 0.000 0.980 87 R CB 0.059 30.365 30.300 0.009 0.000 0.875 87 R HN 0.607 nan 8.270 nan 0.000 0.445 88 Q N 0.747 120.555 119.800 0.014 0.000 2.269 88 Q HA 0.116 4.456 4.340 -0.000 0.000 0.263 88 Q C -1.533 174.480 176.000 0.021 0.000 0.983 88 Q CA -0.565 55.249 55.803 0.017 0.000 0.777 88 Q CB 1.331 30.080 28.738 0.018 0.000 1.273 88 Q HN -0.042 nan 8.270 nan 0.000 0.440 89 N N 2.259 120.973 118.700 0.024 0.000 2.406 89 N HA -0.045 4.695 4.740 -0.000 0.000 0.265 89 N C 0.902 176.438 175.510 0.042 0.000 1.203 89 N CA 0.821 53.888 53.050 0.028 0.000 0.945 89 N CB 1.152 39.656 38.487 0.028 0.000 1.165 89 N HN 0.803 nan 8.380 nan 0.000 0.485 90 S N 4.013 119.737 115.700 0.040 0.000 2.392 90 S HA -0.192 4.278 4.470 -0.000 0.000 0.232 90 S C 1.674 176.330 174.600 0.094 0.000 1.041 90 S CA 0.906 59.140 58.200 0.057 0.000 1.026 90 S CB -0.117 63.103 63.200 0.033 0.000 0.845 90 S HN 0.577 nan 8.310 nan 0.000 0.465 91 K N 1.183 121.629 120.400 0.076 0.000 2.057 91 K HA -0.030 4.290 4.320 -0.000 0.000 0.206 91 K C 2.256 178.959 176.600 0.171 0.000 1.050 91 K CA 1.663 58.017 56.287 0.113 0.000 0.935 91 K CB -0.486 32.051 32.500 0.061 0.000 0.715 91 K HN 0.650 nan 8.250 nan 0.000 0.439 92 E N 0.482 120.745 120.200 0.105 0.000 2.085 92 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 92 E C 1.566 178.211 176.600 0.075 0.000 0.994 92 E CA 1.739 58.187 56.400 0.081 0.000 0.801 92 E CB -0.067 29.662 29.700 0.049 0.000 0.743 92 E HN 0.289 nan 8.360 nan 0.000 0.453 93 D N -0.437 120.014 120.400 0.086 0.000 2.178 93 D HA -0.172 4.468 4.640 -0.000 0.000 0.202 93 D C 1.547 177.897 176.300 0.083 0.000 0.974 93 D CA 0.995 55.035 54.000 0.067 0.000 0.841 93 D CB -0.180 40.661 40.800 0.069 0.000 0.953 93 D HN 0.394 nan 8.370 nan 0.000 0.478 94 W N 1.486 122.779 121.300 -0.012 0.000 2.418 94 W HA -0.050 4.610 4.660 -0.000 0.000 0.292 94 W C 1.360 177.869 176.519 -0.017 0.000 1.213 94 W CA 0.860 58.195 57.345 -0.017 0.000 1.283 94 W CB -0.172 29.274 29.460 -0.023 0.000 1.119 94 W HN 0.015 nan 8.180 nan 0.000 0.542 95 E N 0.540 120.684 120.200 -0.094 0.000 2.072 95 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 95 E C 2.396 178.856 176.600 -0.233 0.000 0.985 95 E CA 1.672 57.956 56.400 -0.192 0.000 0.801 95 E CB -0.452 29.261 29.700 0.022 0.000 0.750 95 E HN 0.070 nan 8.360 nan 0.000 0.452 96 S N 0.537 116.157 115.700 -0.134 0.000 2.351 96 S HA -0.194 4.276 4.470 -0.000 0.000 0.220 96 S C 1.960 176.454 174.600 -0.177 0.000 1.035 96 S CA 1.272 59.404 58.200 -0.113 0.000 1.031 96 S CB -0.022 63.145 63.200 -0.056 0.000 0.928 96 S HN 0.144 nan 8.310 nan 0.000 0.433 97 R N 0.286 120.658 120.500 -0.214 0.000 2.082 97 R HA -0.028 4.312 4.340 -0.000 0.000 0.234 97 R C 2.292 178.364 176.300 -0.381 0.000 1.136 97 R CA 1.631 57.585 56.100 -0.243 0.000 0.935 97 R CB -0.641 29.547 30.300 -0.187 0.000 0.842 97 R HN 0.373 nan 8.270 nan 0.000 0.430 98 I N 1.318 121.450 120.570 -0.730 0.000 2.423 98 I HA -0.259 3.911 4.170 -0.000 0.000 0.254 98 I C 2.070 177.943 176.117 -0.406 0.000 1.151 98 I CA 1.474 62.314 61.300 -0.767 0.000 1.421 98 I CB -0.432 36.753 38.000 -1.359 0.000 1.079 98 I HN 0.199 nan 8.210 nan 0.000 0.431 99 R N -0.060 120.256 120.500 -0.307 0.000 2.062 99 R HA -0.044 4.296 4.340 -0.000 0.000 0.226 99 R C 2.352 178.584 176.300 -0.112 0.000 1.125 99 R CA 1.293 57.297 56.100 -0.161 0.000 0.966 99 R CB -0.316 29.914 30.300 -0.117 0.000 0.861 99 R HN 0.345 nan 8.270 nan 0.000 0.433 100 A N 1.353 124.099 122.820 -0.122 0.000 1.859 100 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 100 A C 2.059 179.599 177.584 -0.073 0.000 1.198 100 A CA 1.599 53.587 52.037 -0.082 0.000 0.629 100 A CB -0.680 18.271 19.000 -0.081 0.000 0.830 100 A HN 0.354 nan 8.150 nan 0.000 0.446 101 Q N -1.065 118.672 119.800 -0.105 0.000 2.181 101 Q HA -0.187 4.153 4.340 -0.000 0.000 0.205 101 Q C 2.319 178.290 176.000 -0.048 0.000 0.980 101 Q CA 1.665 57.416 55.803 -0.086 0.000 0.862 101 Q CB -0.171 28.511 28.738 -0.094 0.000 0.905 101 Q HN 0.615 nan 8.270 nan 0.000 0.429 102 R N -0.644 119.825 120.500 -0.051 0.000 2.153 102 R HA -0.020 4.320 4.340 -0.000 0.000 0.218 102 R C 2.156 178.524 176.300 0.114 0.000 1.072 102 R CA 1.266 57.397 56.100 0.052 0.000 0.990 102 R CB 0.076 30.401 30.300 0.042 0.000 0.889 102 R HN 0.181 nan 8.270 nan 0.000 0.452 103 T N 0.889 115.471 114.554 0.048 0.000 2.770 103 T HA -0.115 4.235 4.350 -0.000 0.000 0.263 103 T C 1.595 176.328 174.700 0.055 0.000 1.039 103 T CA 1.189 63.319 62.100 0.050 0.000 1.142 103 T CB -0.050 68.826 68.868 0.014 0.000 0.868 103 T HN 0.043 nan 8.240 nan 0.000 0.435 104 K N 1.671 122.088 120.400 0.029 0.000 1.987 104 K HA -0.039 4.281 4.320 -0.000 0.000 0.216 104 K C 2.075 178.714 176.600 0.065 0.000 1.051 104 K CA 1.554 57.854 56.287 0.022 0.000 0.942 104 K CB -1.026 31.465 32.500 -0.015 0.000 0.722 104 K HN 0.273 nan 8.250 nan 0.000 0.444 105 L N 0.256 121.543 121.223 0.107 0.000 2.129 105 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 105 L C 2.780 179.847 176.870 0.329 0.000 1.087 105 L CA 1.756 56.734 54.840 0.230 0.000 0.757 105 L CB -0.497 41.713 42.059 0.252 0.000 0.896 105 L HN 0.327 nan 8.230 nan 0.000 0.434 106 R N 0.415 121.076 120.500 0.268 0.000 2.081 106 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 106 R C 2.132 178.439 176.300 0.012 0.000 1.131 106 R CA 1.519 57.702 56.100 0.139 0.000 0.960 106 R CB 0.011 30.384 30.300 0.122 0.000 0.856 106 R HN 0.477 nan 8.270 nan 0.000 0.436 107 E N 0.613 120.831 120.200 0.030 0.000 2.015 107 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 107 E C 2.162 178.756 176.600 -0.010 0.000 0.991 107 E CA 1.249 57.649 56.400 0.000 0.000 0.802 107 E CB -0.261 29.443 29.700 0.006 0.000 0.759 107 E HN 0.316 nan 8.360 nan 0.000 0.447 108 L N 0.908 122.139 121.223 0.014 0.000 2.137 108 L HA -0.247 4.093 4.340 -0.000 0.000 0.213 108 L C 2.805 179.668 176.870 -0.011 0.000 1.085 108 L CA 1.249 56.096 54.840 0.012 0.000 0.760 108 L CB -0.491 41.593 42.059 0.040 0.000 0.893 108 L HN 0.140 nan 8.230 nan 0.000 0.434 109 R N 0.278 120.747 120.500 -0.051 0.000 2.057 109 R HA -0.143 4.197 4.340 -0.000 0.000 0.229 109 R C 1.892 178.118 176.300 -0.124 0.000 1.136 109 R CA 1.777 57.791 56.100 -0.144 0.000 0.952 109 R CB -0.099 29.944 30.300 -0.429 0.000 0.848 109 R HN 0.349 nan 8.270 nan 0.000 0.430 110 D N 0.278 120.607 120.400 -0.119 0.000 2.218 110 D HA -0.199 4.441 4.640 -0.000 0.000 0.204 110 D C 1.538 177.805 176.300 -0.055 0.000 0.976 110 D CA 1.056 55.004 54.000 -0.087 0.000 0.853 110 D CB -0.187 40.569 40.800 -0.073 0.000 0.939 110 D HN 0.513 nan 8.370 nan 0.000 0.481 111 E N 0.169 120.343 120.200 -0.043 0.000 2.347 111 E HA -0.058 4.292 4.350 -0.000 0.000 0.196 111 E C 1.344 177.929 176.600 -0.026 0.000 1.008 111 E CA 0.941 57.324 56.400 -0.028 0.000 0.852 111 E CB 0.068 29.756 29.700 -0.019 0.000 0.783 111 E HN 0.286 nan 8.360 nan 0.000 0.505 112 G N -0.345 108.436 108.800 -0.032 0.000 2.284 112 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.230 112 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.230 112 G C 1.168 176.060 174.900 -0.013 0.000 1.021 112 G CA 0.550 45.636 45.100 -0.025 0.000 0.619 112 G HN 0.341 nan 8.290 nan 0.000 0.510 113 T N 0.896 115.445 114.554 -0.008 0.000 2.822 113 T HA 0.091 4.441 4.350 -0.000 0.000 0.270 113 T C 0.994 175.702 174.700 0.013 0.000 1.064 113 T CA 1.362 63.463 62.100 0.002 0.000 1.131 113 T CB -0.025 68.846 68.868 0.004 0.000 0.858 113 T HN 0.430 nan 8.240 nan 0.000 0.483 114 L N 1.473 122.706 121.223 0.017 0.000 2.385 114 L HA 0.413 4.753 4.340 -0.000 0.000 0.273 114 L C 0.220 177.108 176.870 0.029 0.000 0.990 114 L CA -0.931 53.936 54.840 0.044 0.000 0.821 114 L CB 2.004 44.121 42.059 0.096 0.000 1.279 114 L HN 0.062 nan 8.230 nan 0.000 0.412 115 S N 0.011 115.737 115.700 0.044 0.000 2.580 115 S HA 0.098 4.568 4.470 -0.000 0.000 0.274 115 S C 1.083 175.722 174.600 0.064 0.000 1.329 115 S CA -0.263 57.957 58.200 0.032 0.000 1.036 115 S CB 1.467 64.687 63.200 0.034 0.000 0.919 115 S HN 0.707 nan 8.310 nan 0.000 0.515 116 S N 1.239 116.957 115.700 0.030 0.000 2.626 116 S HA -0.095 4.375 4.470 -0.000 0.000 0.245 116 S C 1.385 176.066 174.600 0.135 0.000 0.973 116 S CA 0.635 58.874 58.200 0.065 0.000 0.959 116 S CB -1.035 62.165 63.200 0.000 0.000 0.762 116 S HN 1.002 nan 8.310 nan 0.000 0.539 117 S N 0.714 116.480 115.700 0.111 0.000 2.527 117 S HA 0.093 4.563 4.470 -0.000 0.000 0.227 117 S C 1.792 176.461 174.600 0.116 0.000 1.059 117 S CA -0.271 57.988 58.200 0.099 0.000 0.919 117 S CB -0.374 62.866 63.200 0.066 0.000 0.805 117 S HN 0.550 nan 8.310 nan 0.000 0.500 118 Q N 0.247 120.123 119.800 0.126 0.000 2.049 118 Q HA -0.016 4.324 4.340 -0.000 0.000 0.198 118 Q C 1.941 178.044 176.000 0.172 0.000 0.971 118 Q CA 1.474 57.355 55.803 0.131 0.000 0.833 118 Q CB -0.560 28.245 28.738 0.111 0.000 0.896 118 Q HN 0.682 nan 8.270 nan 0.000 0.434 119 Y N 2.188 122.523 120.300 0.057 0.000 2.053 119 Y HA -0.358 4.192 4.550 -0.000 0.000 0.277 119 Y C 2.541 178.500 175.900 0.099 0.000 1.159 119 Y CA 2.153 60.292 58.100 0.066 0.000 1.125 119 Y CB -0.207 38.268 38.460 0.025 0.000 0.969 119 Y HN -0.080 nan 8.280 nan 0.000 0.492 120 R N 0.866 121.414 120.500 0.079 0.000 2.112 120 R HA -0.251 4.089 4.340 -0.000 0.000 0.242 120 R C 2.037 178.345 176.300 0.015 0.000 1.137 120 R CA 2.381 58.465 56.100 -0.026 0.000 0.944 120 R CB -1.298 29.046 30.300 0.073 0.000 0.857 120 R HN 0.623 nan 8.270 nan 0.000 0.435 121 D N -0.898 119.544 120.400 0.069 0.000 2.106 121 D HA -0.175 4.465 4.640 -0.000 0.000 0.191 121 D C 1.897 178.267 176.300 0.117 0.000 0.997 121 D CA 1.986 56.043 54.000 0.095 0.000 0.834 121 D CB -0.072 40.799 40.800 0.117 0.000 0.956 121 D HN 0.298 nan 8.370 nan 0.000 0.448 122 L N -0.726 120.574 121.223 0.129 0.000 2.056 122 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 122 L C 2.227 179.199 176.870 0.170 0.000 1.078 122 L CA 0.998 55.951 54.840 0.188 0.000 0.749 122 L CB -0.677 41.456 42.059 0.122 0.000 0.901 122 L HN 0.228 nan 8.230 nan 0.000 0.433 123 Y N 1.516 121.723 120.300 -0.154 0.000 2.030 123 Y HA -0.361 4.189 4.550 -0.000 0.000 0.274 123 Y C 2.324 178.189 175.900 -0.058 0.000 1.153 123 Y CA 2.120 60.100 58.100 -0.199 0.000 1.115 123 Y CB -0.289 37.894 38.460 -0.462 0.000 0.969 123 Y HN 0.201 nan 8.280 nan 0.000 0.488 124 D N -0.057 120.444 120.400 0.168 0.000 2.228 124 D HA -0.178 4.462 4.640 -0.000 0.000 0.203 124 D C 1.947 178.241 176.300 -0.010 0.000 0.988 124 D CA 1.572 55.622 54.000 0.083 0.000 0.864 124 D CB -0.187 40.670 40.800 0.095 0.000 0.928 124 D HN 0.452 nan 8.370 nan 0.000 0.469 125 K N 0.023 120.418 120.400 -0.007 0.000 2.116 125 K HA 0.109 4.429 4.320 -0.000 0.000 0.203 125 K C 2.087 178.529 176.600 -0.264 0.000 1.052 125 K CA 0.777 56.976 56.287 -0.147 0.000 0.952 125 K CB 0.084 32.489 32.500 -0.160 0.000 0.729 125 K HN 0.032 nan 8.250 nan 0.000 0.446 126 A N 1.277 124.070 122.820 -0.045 0.000 1.873 126 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 126 A C 2.383 179.949 177.584 -0.030 0.000 1.186 126 A CA 1.825 53.866 52.037 0.007 0.000 0.616 126 A CB -1.239 17.830 19.000 0.114 0.000 0.823 126 A HN 0.396 nan 8.150 nan 0.000 0.442 127 G N -0.902 107.840 108.800 -0.097 0.000 2.501 127 G HA2 0.086 4.046 3.960 -0.000 0.000 0.220 127 G HA3 0.086 4.046 3.960 -0.000 0.000 0.220 127 G C 1.143 176.086 174.900 0.073 0.000 1.114 127 G CA 1.103 46.214 45.100 0.017 0.000 0.757 127 G HN 0.804 nan 8.290 nan 0.000 0.559 128 G N -0.694 108.091 108.800 -0.025 0.000 3.189 128 G HA2 0.402 4.362 3.960 -0.000 0.000 0.225 128 G HA3 0.402 4.362 3.960 -0.000 0.000 0.225 128 G C 1.072 175.922 174.900 -0.084 0.000 1.159 128 G CA 0.376 45.432 45.100 -0.072 0.000 0.763 128 G HN 1.216 nan 8.290 nan 0.000 0.549 129 G N 0.593 109.404 108.800 0.018 0.000 2.295 129 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.287 129 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.287 129 G C 0.779 175.585 174.900 -0.156 0.000 1.055 129 G CA 0.398 45.536 45.100 0.063 0.000 0.922 129 G HN 0.396 nan 8.290 nan 0.000 0.503 130 E N -1.134 118.797 120.200 -0.449 0.000 2.385 130 E HA 0.128 4.478 4.350 -0.000 0.000 0.194 130 E C 0.559 176.685 176.600 -0.791 0.000 1.013 130 E CA 0.558 56.516 56.400 -0.737 0.000 0.866 130 E CB 0.169 29.184 29.700 -1.142 0.000 0.832 130 E HN 0.660 nan 8.360 nan 0.000 0.500 131 F N 0.853 120.756 119.950 -0.079 0.000 2.449 131 F HA 0.254 4.781 4.527 -0.000 0.000 0.342 131 F C 1.167 176.949 175.800 -0.031 0.000 1.127 131 F CA -1.022 56.935 58.000 -0.071 0.000 0.975 131 F CB 1.429 40.373 39.000 -0.093 0.000 1.146 131 F HN -0.308 nan 8.300 nan 0.000 0.444 132 D N 0.894 121.380 120.400 0.144 0.000 2.178 132 D HA -0.081 4.559 4.640 -0.000 0.000 0.201 132 D C 0.881 177.226 176.300 0.074 0.000 0.980 132 D CA 1.372 55.426 54.000 0.090 0.000 0.842 132 D CB 0.235 41.077 40.800 0.069 0.000 0.948 132 D HN 0.525 nan 8.370 nan 0.000 0.472 133 S N -2.376 113.372 115.700 0.080 0.000 2.703 133 S HA 0.260 4.730 4.470 -0.000 0.000 0.273 133 S C 0.713 175.320 174.600 0.012 0.000 1.178 133 S CA -0.656 57.562 58.200 0.029 0.000 0.838 133 S CB 1.210 64.420 63.200 0.017 0.000 1.178 133 S HN -0.199 nan 8.310 nan 0.000 0.494 134 V N 1.499 121.399 119.914 -0.024 0.000 2.358 134 V HA -0.054 4.066 4.120 -0.000 0.000 0.246 134 V C 3.102 179.168 176.094 -0.047 0.000 1.047 134 V CA 2.572 64.841 62.300 -0.052 0.000 1.035 134 V CB -1.641 30.154 31.823 -0.048 0.000 0.658 134 V HN 1.006 nan 8.190 nan 0.000 0.452 135 A N -0.001 122.807 122.820 -0.019 0.000 1.892 135 A HA -0.361 3.959 4.320 -0.000 0.000 0.218 135 A C 2.034 179.620 177.584 0.003 0.000 1.188 135 A CA 2.543 54.575 52.037 -0.008 0.000 0.631 135 A CB -0.858 18.145 19.000 0.004 0.000 0.822 135 A HN 0.575 nan 8.150 nan 0.000 0.447 136 D N -0.968 119.448 120.400 0.027 0.000 2.123 136 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 136 D C 1.794 178.125 176.300 0.052 0.000 0.992 136 D CA 1.306 55.350 54.000 0.074 0.000 0.833 136 D CB -0.177 40.696 40.800 0.122 0.000 0.954 136 D HN 0.290 nan 8.370 nan 0.000 0.455 137 L N 1.094 122.260 121.223 -0.094 0.000 1.970 137 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 137 L C 1.934 178.681 176.870 -0.204 0.000 1.071 137 L CA 1.892 56.466 54.840 -0.443 0.000 0.751 137 L CB -0.824 40.885 42.059 -0.583 0.000 0.889 137 L HN 0.069 nan 8.230 nan 0.000 0.432 138 E N -0.546 119.582 120.200 -0.120 0.000 2.065 138 E HA -0.311 4.039 4.350 -0.000 0.000 0.201 138 E C 2.294 178.887 176.600 -0.013 0.000 1.016 138 E CA 1.815 58.180 56.400 -0.058 0.000 0.818 138 E CB -0.293 29.383 29.700 -0.039 0.000 0.749 138 E HN 0.463 nan 8.360 nan 0.000 0.453 139 R N -0.189 120.319 120.500 0.014 0.000 2.113 139 R HA -0.229 4.111 4.340 -0.000 0.000 0.244 139 R C 2.409 178.751 176.300 0.070 0.000 1.142 139 R CA 1.903 58.028 56.100 0.041 0.000 0.953 139 R CB -0.549 29.788 30.300 0.062 0.000 0.860 139 R HN 0.334 nan 8.270 nan 0.000 0.438 140 Y N 1.189 121.480 120.300 -0.014 0.000 2.242 140 Y HA -0.144 4.406 4.550 -0.000 0.000 0.291 140 Y C 2.036 177.935 175.900 -0.001 0.000 1.137 140 Y CA 1.290 59.408 58.100 0.029 0.000 1.181 140 Y CB -0.173 38.358 38.460 0.117 0.000 0.989 140 Y HN -0.026 nan 8.280 nan 0.000 0.527 141 I N 0.371 120.973 120.570 0.054 0.000 2.194 141 I HA -0.324 3.846 4.170 -0.000 0.000 0.246 141 I C 0.685 176.742 176.117 -0.100 0.000 1.093 141 I CA 1.617 62.904 61.300 -0.022 0.000 1.355 141 I CB -0.444 37.551 38.000 -0.008 0.000 1.046 141 I HN 0.201 nan 8.210 nan 0.000 0.413 142 D N 2.267 122.620 120.400 -0.078 0.000 2.841 142 D HA 0.336 4.976 4.640 -0.000 0.000 0.244 142 D C 0.691 176.927 176.300 -0.106 0.000 1.228 142 D CA 0.722 54.679 54.000 -0.072 0.000 0.872 142 D CB -0.544 40.232 40.800 -0.040 0.000 1.082 142 D HN 0.374 nan 8.370 nan 0.000 0.457 143 A N 0.000 122.711 122.820 -0.181 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.917 52.037 -0.200 0.000 0.836 143 A CB 0.000 18.933 19.000 -0.111 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486