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 1qvf_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 0.000 174.700 174.700 0.000 0.000 1.109 1 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 1 T CB 0.000 68.858 68.868 -0.016 0.000 0.612 2 D N 1.821 122.224 120.400 0.004 0.000 2.473 2 D HA 0.397 5.037 4.640 -0.000 0.000 0.253 2 D C 0.329 176.648 176.300 0.031 0.000 1.233 2 D CA -0.800 53.209 54.000 0.016 0.000 0.908 2 D CB 0.968 41.775 40.800 0.011 0.000 1.170 2 D HN 0.609 nan 8.370 nan 0.000 0.558 3 L N 2.559 123.819 121.223 0.062 0.000 2.700 3 L HA 0.097 4.437 4.340 -0.000 0.000 0.234 3 L C 2.035 179.000 176.870 0.158 0.000 1.156 3 L CA -0.082 54.831 54.840 0.122 0.000 0.946 3 L CB -0.054 42.129 42.059 0.206 0.000 1.216 3 L HN 0.280 nan 8.230 nan 0.000 0.493 4 S N 0.524 116.273 115.700 0.080 0.000 2.400 4 S HA -0.211 4.259 4.470 -0.000 0.000 0.232 4 S C 2.178 176.816 174.600 0.062 0.000 1.025 4 S CA 1.020 59.252 58.200 0.053 0.000 0.993 4 S CB -0.203 63.011 63.200 0.023 0.000 0.808 4 S HN 0.427 nan 8.310 nan 0.000 0.478 5 A N 1.740 124.598 122.820 0.063 0.000 1.873 5 A HA -0.088 4.232 4.320 -0.000 0.000 0.215 5 A C 2.324 179.959 177.584 0.085 0.000 1.186 5 A CA 1.583 53.653 52.037 0.055 0.000 0.616 5 A CB -0.906 18.116 19.000 0.037 0.000 0.823 5 A HN 0.494 nan 8.150 nan 0.000 0.442 6 Q N 0.125 119.998 119.800 0.122 0.000 2.096 6 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 6 Q C 2.083 178.276 176.000 0.322 0.000 0.982 6 Q CA 1.729 57.637 55.803 0.175 0.000 0.850 6 Q CB -0.184 28.618 28.738 0.107 0.000 0.901 6 Q HN 0.430 nan 8.270 nan 0.000 0.422 7 K N 0.326 120.917 120.400 0.319 0.000 2.074 7 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 7 K C 2.023 178.657 176.600 0.057 0.000 1.048 7 K CA 1.424 57.760 56.287 0.081 0.000 0.926 7 K CB -0.307 32.133 32.500 -0.100 0.000 0.713 7 K HN 0.223 nan 8.250 nan 0.000 0.444 8 R N 0.886 121.421 120.500 0.058 0.000 2.092 8 R HA -0.049 4.291 4.340 -0.000 0.000 0.231 8 R C 2.400 178.732 176.300 0.053 0.000 1.119 8 R CA 0.866 56.989 56.100 0.038 0.000 0.970 8 R CB -0.125 30.193 30.300 0.030 0.000 0.864 8 R HN 0.099 nan 8.270 nan 0.000 0.440 9 L N 0.185 121.454 121.223 0.077 0.000 2.023 9 L HA -0.066 4.274 4.340 -0.000 0.000 0.205 9 L C 2.770 179.693 176.870 0.088 0.000 1.073 9 L CA 1.215 56.097 54.840 0.070 0.000 0.745 9 L CB -0.642 41.456 42.059 0.065 0.000 0.900 9 L HN 0.297 nan 8.230 nan 0.000 0.435 10 A N 0.271 123.178 122.820 0.145 0.000 1.917 10 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 10 A C 2.516 180.163 177.584 0.105 0.000 1.182 10 A CA 2.053 54.193 52.037 0.171 0.000 0.633 10 A CB -0.821 18.390 19.000 0.352 0.000 0.819 10 A HN 0.435 nan 8.150 nan 0.000 0.448 11 A N -0.360 122.501 122.820 0.069 0.000 1.940 11 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 11 A C 1.848 179.453 177.584 0.036 0.000 1.176 11 A CA 2.279 54.338 52.037 0.037 0.000 0.631 11 A CB -0.685 18.322 19.000 0.011 0.000 0.814 11 A HN 0.629 nan 8.150 nan 0.000 0.446 12 D N -1.291 119.132 120.400 0.038 0.000 2.162 12 D HA -0.085 4.555 4.640 -0.000 0.000 0.203 12 D C 1.779 178.100 176.300 0.034 0.000 0.967 12 D CA 1.164 55.183 54.000 0.031 0.000 0.840 12 D CB -0.035 40.782 40.800 0.027 0.000 0.972 12 D HN 0.107 nan 8.370 nan 0.000 0.482 13 V N 0.204 120.144 119.914 0.043 0.000 2.307 13 V HA -0.131 3.989 4.120 -0.000 0.000 0.245 13 V C 2.115 178.234 176.094 0.043 0.000 1.045 13 V CA 1.453 63.778 62.300 0.042 0.000 1.024 13 V CB -0.341 31.511 31.823 0.049 0.000 0.651 13 V HN 0.318 nan 8.190 nan 0.000 0.449 14 L N -0.065 121.190 121.223 0.053 0.000 2.478 14 L HA 0.072 4.412 4.340 -0.000 0.000 0.223 14 L C 1.050 177.942 176.870 0.037 0.000 1.140 14 L CA 1.076 55.946 54.840 0.051 0.000 0.842 14 L CB -0.409 41.690 42.059 0.067 0.000 0.953 14 L HN 0.456 nan 8.230 nan 0.000 0.452 15 D N 0.919 121.338 120.400 0.032 0.000 2.828 15 D HA -0.158 4.482 4.640 -0.000 0.000 0.241 15 D C -0.900 175.412 176.300 0.021 0.000 1.142 15 D CA 0.284 54.298 54.000 0.023 0.000 0.755 15 D CB -0.597 40.215 40.800 0.020 0.000 1.014 15 D HN 0.004 nan 8.370 nan 0.000 0.420 16 V N -0.509 119.418 119.914 0.021 0.000 3.206 16 V HA 0.729 4.849 4.120 -0.000 0.000 0.305 16 V C 1.132 177.232 176.094 0.009 0.000 1.257 16 V CA -0.584 61.725 62.300 0.016 0.000 1.057 16 V CB 2.036 33.872 31.823 0.022 0.000 1.075 16 V HN 0.311 nan 8.190 nan 0.000 0.443 17 G N 0.402 109.204 108.800 0.004 0.000 2.398 17 G HA2 0.256 4.216 3.960 -0.000 0.000 0.246 17 G HA3 0.256 4.216 3.960 -0.000 0.000 0.246 17 G C 0.591 175.483 174.900 -0.013 0.000 1.289 17 G CA -0.174 44.924 45.100 -0.003 0.000 0.869 17 G HN 0.852 nan 8.290 nan 0.000 0.543 18 K N 1.700 122.088 120.400 -0.021 0.000 2.127 18 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 18 K C 1.951 178.513 176.600 -0.063 0.000 1.047 18 K CA 1.500 57.760 56.287 -0.046 0.000 0.927 18 K CB -0.011 32.462 32.500 -0.045 0.000 0.716 18 K HN 0.472 nan 8.250 nan 0.000 0.450 19 N N 0.857 119.532 118.700 -0.041 0.000 2.443 19 N HA -0.115 4.625 4.740 -0.000 0.000 0.184 19 N C 1.307 176.802 175.510 -0.025 0.000 1.037 19 N CA 0.842 53.870 53.050 -0.037 0.000 0.896 19 N CB 0.060 38.533 38.487 -0.022 0.000 0.959 19 N HN 0.279 nan 8.380 nan 0.000 0.442 20 R N 0.685 121.175 120.500 -0.016 0.000 2.312 20 R HA 0.083 4.423 4.340 -0.000 0.000 0.205 20 R C 0.579 176.893 176.300 0.023 0.000 0.904 20 R CA -0.092 56.012 56.100 0.007 0.000 1.052 20 R CB 0.376 30.682 30.300 0.010 0.000 1.014 20 R HN 0.024 nan 8.270 nan 0.000 0.503 21 V N -1.372 118.527 119.914 -0.024 0.000 2.686 21 V HA 0.240 4.360 4.120 -0.000 0.000 0.295 21 V C -0.661 175.415 176.094 -0.028 0.000 1.055 21 V CA -0.901 61.383 62.300 -0.026 0.000 1.050 21 V CB 0.838 32.575 31.823 -0.144 0.000 0.984 21 V HN 0.241 nan 8.190 nan 0.000 0.482 22 W N 5.776 127.021 121.300 -0.091 0.000 2.656 22 W HA 0.758 5.418 4.660 0.000 0.000 0.327 22 W C -1.713 174.935 176.519 0.215 0.000 1.041 22 W CA -1.211 56.120 57.345 -0.023 0.000 1.229 22 W CB 1.872 31.348 29.460 0.027 0.000 1.397 22 W HN 0.522 nan 8.180 nan 0.000 0.479 23 F N 5.674 125.236 119.950 -0.646 0.000 2.467 23 F HA 0.216 4.743 4.527 -0.000 0.000 0.336 23 F C 0.569 175.584 175.800 -1.307 0.000 1.123 23 F CA -1.854 55.736 58.000 -0.684 0.000 0.964 23 F CB 1.007 39.789 39.000 -0.363 0.000 1.136 23 F HN 0.326 nan 8.300 nan 0.000 0.447 24 N N 5.559 123.605 118.700 -1.090 0.000 2.414 24 N HA 0.002 4.742 4.740 -0.000 0.000 0.268 24 N C -1.806 173.454 175.510 -0.417 0.000 1.286 24 N CA -0.797 51.699 53.050 -0.922 0.000 0.896 24 N CB 1.218 39.546 38.487 -0.265 0.000 1.093 24 N HN 0.212 nan 8.380 nan 0.000 0.480 25 P HA -0.098 nan 4.420 nan 0.000 0.221 25 P C 0.118 177.371 177.300 -0.080 0.000 1.145 25 P CA 1.271 64.286 63.100 -0.141 0.000 0.795 25 P CB 0.269 31.931 31.700 -0.064 0.000 0.775 26 E N -0.981 119.184 120.200 -0.060 0.000 2.479 26 E HA 0.074 4.424 4.350 -0.000 0.000 0.193 26 E C 0.942 177.514 176.600 -0.046 0.000 1.049 26 E CA 0.148 56.530 56.400 -0.030 0.000 0.870 26 E CB 0.062 29.766 29.700 0.007 0.000 0.944 26 E HN 0.291 nan 8.360 nan 0.000 0.492 27 R N 0.482 120.931 120.500 -0.084 0.000 2.659 27 R HA 0.173 4.513 4.340 -0.000 0.000 0.418 27 R C 1.009 177.233 176.300 -0.127 0.000 1.076 27 R CA -0.055 55.989 56.100 -0.095 0.000 1.093 27 R CB 0.395 30.636 30.300 -0.098 0.000 1.400 27 R HN 0.132 nan 8.270 nan 0.000 0.583 28 Q N 0.329 120.064 119.800 -0.108 0.000 2.061 28 Q HA -0.124 4.216 4.340 -0.000 0.000 0.204 28 Q C 2.105 178.048 176.000 -0.095 0.000 0.984 28 Q CA 1.866 57.606 55.803 -0.104 0.000 0.846 28 Q CB -0.133 28.567 28.738 -0.063 0.000 0.902 28 Q HN 0.471 nan 8.270 nan 0.000 0.421 29 G N 1.435 110.193 108.800 -0.071 0.000 2.469 29 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 29 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 29 G C 1.014 175.872 174.900 -0.071 0.000 1.150 29 G CA 1.239 46.304 45.100 -0.059 0.000 0.763 29 G HN 0.264 nan 8.290 nan 0.000 0.561 30 D N 0.462 120.811 120.400 -0.084 0.000 2.123 30 D HA -0.020 4.620 4.640 -0.000 0.000 0.200 30 D C 2.608 178.833 176.300 -0.125 0.000 0.976 30 D CA 0.465 54.412 54.000 -0.089 0.000 0.831 30 D CB -0.040 40.711 40.800 -0.082 0.000 0.974 30 D HN 0.372 nan 8.370 nan 0.000 0.469 31 I N 1.435 121.894 120.570 -0.185 0.000 2.394 31 I HA -0.185 3.985 4.170 -0.000 0.000 0.251 31 I C 2.555 178.556 176.117 -0.194 0.000 1.136 31 I CA 0.534 61.669 61.300 -0.275 0.000 1.425 31 I CB -0.205 37.494 38.000 -0.502 0.000 1.079 31 I HN -0.111 nan 8.210 nan 0.000 0.425 32 A N 0.701 123.441 122.820 -0.133 0.000 1.908 32 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 32 A C 1.888 179.433 177.584 -0.065 0.000 1.181 32 A CA 2.021 54.010 52.037 -0.080 0.000 0.627 32 A CB -0.525 18.441 19.000 -0.057 0.000 0.818 32 A HN 0.359 nan 8.150 nan 0.000 0.445 33 D N 0.129 120.488 120.400 -0.068 0.000 2.348 33 D HA 0.154 4.794 4.640 -0.000 0.000 0.216 33 D C 0.878 177.146 176.300 -0.053 0.000 0.970 33 D CA 0.888 54.857 54.000 -0.052 0.000 0.889 33 D CB -0.302 40.470 40.800 -0.047 0.000 0.912 33 D HN 0.421 nan 8.370 nan 0.000 0.524 34 A N 1.038 123.813 122.820 -0.075 0.000 2.484 34 A HA 0.160 4.480 4.320 -0.000 0.000 0.268 34 A C 0.997 178.554 177.584 -0.045 0.000 1.114 34 A CA 0.004 52.000 52.037 -0.069 0.000 0.780 34 A CB 0.151 19.087 19.000 -0.106 0.000 1.061 34 A HN 0.010 nan 8.150 nan 0.000 0.505 35 I N 1.628 122.181 120.570 -0.029 0.000 4.124 35 I HA 0.043 4.213 4.170 -0.000 0.000 0.311 35 I C 1.394 177.505 176.117 -0.009 0.000 1.259 35 I CA 1.359 62.649 61.300 -0.016 0.000 1.315 35 I CB -0.431 37.561 38.000 -0.014 0.000 1.223 35 I HN 0.716 nan 8.210 nan 0.000 0.441 36 T N -2.074 112.474 114.554 -0.010 0.000 2.940 36 T HA 0.431 4.781 4.350 -0.000 0.000 0.288 36 T C 1.093 175.792 174.700 -0.001 0.000 1.033 36 T CA -0.519 61.579 62.100 -0.004 0.000 1.033 36 T CB 2.321 71.187 68.868 -0.004 0.000 1.079 36 T HN -0.029 nan 8.240 nan 0.000 0.496 37 R N 0.118 120.622 120.500 0.006 0.000 2.105 37 R HA -0.097 4.243 4.340 -0.000 0.000 0.239 37 R C 2.246 178.551 176.300 0.008 0.000 1.135 37 R CA 1.648 57.755 56.100 0.012 0.000 0.967 37 R CB -0.318 29.991 30.300 0.014 0.000 0.861 37 R HN 0.774 nan 8.270 nan 0.000 0.442 38 E N 0.813 121.016 120.200 0.004 0.000 2.110 38 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 38 E C 1.186 177.784 176.600 -0.004 0.000 0.988 38 E CA 1.497 57.898 56.400 0.002 0.000 0.804 38 E CB -0.101 29.599 29.700 0.000 0.000 0.745 38 E HN 0.184 nan 8.360 nan 0.000 0.458 39 D N -0.683 119.711 120.400 -0.010 0.000 2.144 39 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 39 D C 1.922 178.205 176.300 -0.027 0.000 0.984 39 D CA 1.041 55.028 54.000 -0.021 0.000 0.834 39 D CB -0.146 40.637 40.800 -0.028 0.000 0.955 39 D HN 0.118 nan 8.370 nan 0.000 0.465 40 V N 1.122 121.025 119.914 -0.018 0.000 2.270 40 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 40 V C 2.445 178.541 176.094 0.003 0.000 1.043 40 V CA 1.487 63.779 62.300 -0.014 0.000 1.014 40 V CB -0.371 31.460 31.823 0.014 0.000 0.645 40 V HN 0.143 nan 8.190 nan 0.000 0.447 41 R N -0.048 120.459 120.500 0.013 0.000 2.117 41 R HA -0.266 4.074 4.340 -0.000 0.000 0.243 41 R C 2.330 178.638 176.300 0.014 0.000 1.143 41 R CA 2.009 58.120 56.100 0.019 0.000 0.968 41 R CB -0.450 29.860 30.300 0.017 0.000 0.863 41 R HN 0.656 nan 8.270 nan 0.000 0.444 42 E N 1.129 121.331 120.200 0.003 0.000 2.051 42 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 42 E C 2.006 178.605 176.600 -0.002 0.000 0.991 42 E CA 1.013 57.413 56.400 -0.001 0.000 0.799 42 E CB -0.016 29.679 29.700 -0.009 0.000 0.748 42 E HN 0.289 nan 8.360 nan 0.000 0.449 43 L N 0.310 121.524 121.223 -0.016 0.000 2.275 43 L HA -0.139 4.201 4.340 -0.000 0.000 0.215 43 L C 2.391 179.269 176.870 0.014 0.000 1.119 43 L CA 0.270 55.096 54.840 -0.024 0.000 0.790 43 L CB -0.087 41.924 42.059 -0.079 0.000 0.919 43 L HN 0.118 nan 8.230 nan 0.000 0.443 44 V N -0.350 119.582 119.914 0.030 0.000 2.307 44 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 44 V C 1.937 178.065 176.094 0.055 0.000 1.045 44 V CA 1.776 64.114 62.300 0.063 0.000 1.024 44 V CB -0.393 31.468 31.823 0.062 0.000 0.651 44 V HN 0.437 nan 8.190 nan 0.000 0.449 45 D N -0.079 120.343 120.400 0.036 0.000 2.263 45 D HA -0.138 4.502 4.640 -0.000 0.000 0.208 45 D C 1.840 178.159 176.300 0.031 0.000 0.971 45 D CA 0.899 54.917 54.000 0.030 0.000 0.867 45 D CB -0.083 40.729 40.800 0.020 0.000 0.929 45 D HN 0.562 nan 8.370 nan 0.000 0.492 46 E N -0.442 119.778 120.200 0.034 0.000 2.465 46 E HA 0.210 4.560 4.350 -0.000 0.000 0.191 46 E C 1.163 177.800 176.600 0.062 0.000 1.053 46 E CA 0.073 56.495 56.400 0.036 0.000 0.869 46 E CB 0.379 30.092 29.700 0.022 0.000 0.977 46 E HN 0.196 nan 8.360 nan 0.000 0.483 47 G N 1.232 110.079 108.800 0.080 0.000 2.180 47 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.263 47 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.263 47 G C 1.022 176.052 174.900 0.218 0.000 0.989 47 G CA 0.502 45.677 45.100 0.125 0.000 0.692 47 G HN 0.444 nan 8.290 nan 0.000 0.526 48 A N -0.952 121.962 122.820 0.157 0.000 2.067 48 A HA 0.554 4.874 4.320 -0.000 0.000 0.217 48 A C 1.116 178.805 177.584 0.175 0.000 1.156 48 A CA 1.169 53.288 52.037 0.136 0.000 0.683 48 A CB 0.137 19.138 19.000 0.001 0.000 0.808 48 A HN 0.768 nan 8.150 nan 0.000 0.455 49 I N 0.032 120.730 120.570 0.214 0.000 2.436 49 I HA 0.344 4.514 4.170 -0.000 0.000 0.289 49 I C -0.733 175.598 176.117 0.355 0.000 1.010 49 I CA -0.370 61.123 61.300 0.321 0.000 1.098 49 I CB 1.818 39.940 38.000 0.202 0.000 1.266 49 I HN 0.306 nan 8.210 nan 0.000 0.434 50 Q N 3.982 124.063 119.800 0.468 0.000 2.615 50 Q HA 0.809 5.149 4.340 -0.000 0.000 0.298 50 Q C -1.188 174.951 176.000 0.232 0.000 1.023 50 Q CA -1.091 54.882 55.803 0.282 0.000 0.768 50 Q CB 2.792 31.637 28.738 0.180 0.000 1.500 50 Q HN 0.710 nan 8.270 nan 0.000 0.441 51 A N 1.243 124.134 122.820 0.117 0.000 2.287 51 A HA 0.550 4.870 4.320 -0.000 0.000 0.317 51 A C -0.776 176.826 177.584 0.030 0.000 1.220 51 A CA -0.504 51.579 52.037 0.077 0.000 0.835 51 A CB 0.821 19.853 19.000 0.054 0.000 1.180 51 A HN 0.542 nan 8.150 nan 0.000 0.500 52 K N 1.196 121.613 120.400 0.028 0.000 2.230 52 K HA 0.207 4.527 4.320 -0.000 0.000 0.253 52 K C -0.489 176.103 176.600 -0.013 0.000 1.008 52 K CA 0.107 56.387 56.287 -0.012 0.000 0.910 52 K CB 0.372 32.874 32.500 0.004 0.000 0.994 52 K HN 0.705 nan 8.250 nan 0.000 0.495 53 D N 1.958 122.342 120.400 -0.026 0.000 2.255 53 D HA 0.076 4.716 4.640 -0.000 0.000 0.249 53 D C -0.528 175.764 176.300 -0.012 0.000 1.078 53 D CA -0.243 53.746 54.000 -0.019 0.000 0.896 53 D CB 1.104 41.888 40.800 -0.026 0.000 1.194 53 D HN 0.369 nan 8.370 nan 0.000 0.429 54 K N 0.787 121.182 120.400 -0.007 0.000 2.249 54 K HA 0.285 4.605 4.320 -0.000 0.000 0.280 54 K C 0.265 176.861 176.600 -0.006 0.000 1.033 54 K CA -0.756 55.528 56.287 -0.005 0.000 0.946 54 K CB 1.413 33.912 32.500 -0.002 0.000 1.005 54 K HN 0.281 nan 8.250 nan 0.000 0.469 55 K N 0.681 121.078 120.400 -0.006 0.000 2.098 55 K HA 0.505 4.825 4.320 -0.000 0.000 0.244 55 K C -0.314 176.284 176.600 -0.004 0.000 1.014 55 K CA -0.879 55.404 56.287 -0.006 0.000 0.917 55 K CB 1.245 33.742 32.500 -0.006 0.000 1.072 55 K HN 0.722 nan 8.250 nan 0.000 0.477 56 G N 0.772 109.569 108.800 -0.004 0.000 2.620 56 G HA2 0.255 4.215 3.960 -0.000 0.000 0.301 56 G HA3 0.255 4.215 3.960 -0.000 0.000 0.301 56 G C -1.433 173.465 174.900 -0.003 0.000 1.347 56 G CA -1.006 44.092 45.100 -0.003 0.000 0.971 56 G HN 0.572 nan 8.290 nan 0.000 0.488 57 N N 0.619 119.318 118.700 -0.002 0.000 2.483 57 N HA 0.263 5.003 4.740 -0.000 0.000 0.264 57 N C 0.425 175.934 175.510 -0.001 0.000 1.197 57 N CA 0.091 53.140 53.050 -0.001 0.000 0.927 57 N CB 1.121 39.608 38.487 -0.000 0.000 1.065 57 N HN 0.330 nan 8.380 nan 0.000 0.461 58 S N 1.766 117.466 115.700 -0.001 0.000 2.531 58 S HA 0.136 4.606 4.470 -0.000 0.000 0.279 58 S C 1.189 175.788 174.600 -0.000 0.000 1.305 58 S CA -0.289 57.910 58.200 -0.001 0.000 1.058 58 S CB 0.794 63.994 63.200 -0.001 0.000 0.899 58 S HN 0.411 nan 8.310 nan 0.000 0.493 59 R N 1.867 122.367 120.500 -0.000 0.000 2.468 59 R HA 0.138 4.478 4.340 -0.000 0.000 0.280 59 R C 2.048 178.349 176.300 0.001 0.000 0.963 59 R CA -0.008 56.092 56.100 0.001 0.000 1.083 59 R CB -0.020 30.280 30.300 0.001 0.000 1.200 59 R HN 0.789 nan 8.270 nan 0.000 0.541 60 G N 1.691 110.491 108.800 0.001 0.000 2.459 60 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 60 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 60 G C 1.404 176.305 174.900 0.003 0.000 1.183 60 G CA 0.424 45.525 45.100 0.002 0.000 0.776 60 G HN 0.264 nan 8.290 nan 0.000 0.552 61 R N 0.654 121.156 120.500 0.003 0.000 2.148 61 R HA 0.125 4.465 4.340 -0.000 0.000 0.227 61 R C 2.910 179.214 176.300 0.005 0.000 1.103 61 R CA 0.894 56.997 56.100 0.005 0.000 0.983 61 R CB -0.321 29.981 30.300 0.004 0.000 0.874 61 R HN 0.361 nan 8.270 nan 0.000 0.451 62 A N 1.623 124.446 122.820 0.004 0.000 1.873 62 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 62 A C 2.110 179.697 177.584 0.005 0.000 1.186 62 A CA 1.064 53.104 52.037 0.005 0.000 0.616 62 A CB -0.292 18.710 19.000 0.003 0.000 0.823 62 A HN 0.190 nan 8.150 nan 0.000 0.442 63 R N -0.270 120.233 120.500 0.004 0.000 2.096 63 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 63 R C 2.147 178.451 176.300 0.006 0.000 1.127 63 R CA 1.522 57.625 56.100 0.004 0.000 0.968 63 R CB -0.307 29.995 30.300 0.003 0.000 0.861 63 R HN 0.673 nan 8.270 nan 0.000 0.440 64 E N 0.264 120.469 120.200 0.008 0.000 2.051 64 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 64 E C 2.114 178.723 176.600 0.016 0.000 0.991 64 E CA 0.986 57.394 56.400 0.012 0.000 0.799 64 E CB -0.096 29.611 29.700 0.012 0.000 0.748 64 E HN 0.229 nan 8.360 nan 0.000 0.449 65 R N 1.107 121.616 120.500 0.015 0.000 2.083 65 R HA -0.222 4.118 4.340 -0.000 0.000 0.237 65 R C 2.292 178.601 176.300 0.016 0.000 1.137 65 R CA 1.827 57.938 56.100 0.018 0.000 0.951 65 R CB -0.094 30.215 30.300 0.014 0.000 0.851 65 R HN 0.191 nan 8.270 nan 0.000 0.434 66 Q N 0.118 119.924 119.800 0.009 0.000 2.133 66 Q HA -0.225 4.115 4.340 -0.000 0.000 0.208 66 Q C 2.118 178.119 176.000 0.001 0.000 0.991 66 Q CA 2.190 57.995 55.803 0.004 0.000 0.867 66 Q CB -0.004 28.736 28.738 0.002 0.000 0.911 66 Q HN 0.367 nan 8.270 nan 0.000 0.417 67 K N 0.246 120.648 120.400 0.004 0.000 2.001 67 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 67 K C 2.076 178.675 176.600 -0.003 0.000 1.048 67 K CA 0.918 57.205 56.287 -0.001 0.000 0.932 67 K CB 0.018 32.522 32.500 0.005 0.000 0.715 67 K HN 0.029 nan 8.250 nan 0.000 0.437 68 K N 0.937 121.350 120.400 0.021 0.000 2.044 68 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 68 K C 2.120 178.725 176.600 0.008 0.000 1.049 68 K CA 1.483 57.799 56.287 0.049 0.000 0.927 68 K CB -0.278 32.277 32.500 0.091 0.000 0.713 68 K HN 0.192 nan 8.250 nan 0.000 0.443 69 R N 0.299 120.805 120.500 0.011 0.000 2.148 69 R HA -0.008 4.332 4.340 -0.000 0.000 0.227 69 R C 2.316 178.596 176.300 -0.034 0.000 1.103 69 R CA 0.927 57.026 56.100 -0.002 0.000 0.983 69 R CB -0.258 30.047 30.300 0.009 0.000 0.874 69 R HN 0.188 nan 8.270 nan 0.000 0.451 70 A N 1.468 124.266 122.820 -0.037 0.000 1.968 70 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 70 A C 1.984 179.522 177.584 -0.076 0.000 1.169 70 A CA 1.248 53.260 52.037 -0.043 0.000 0.638 70 A CB -0.118 18.864 19.000 -0.030 0.000 0.812 70 A HN 0.119 nan 8.150 nan 0.000 0.446 71 K N -0.817 119.512 120.400 -0.119 0.000 2.487 71 K HA 0.231 4.551 4.320 -0.000 0.000 0.192 71 K C 0.905 177.302 176.600 -0.339 0.000 1.027 71 K CA 1.091 57.255 56.287 -0.205 0.000 1.054 71 K CB -0.343 32.026 32.500 -0.219 0.000 0.824 71 K HN 0.766 nan 8.250 nan 0.000 0.510 72 G N 0.158 108.818 108.800 -0.234 0.000 2.176 72 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.232 72 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.232 72 G C -0.381 174.459 174.900 -0.099 0.000 0.986 72 G CA 0.197 45.189 45.100 -0.180 0.000 0.643 72 G HN 0.437 nan 8.290 nan 0.000 0.522 73 H N -0.132 118.939 119.070 0.002 0.000 2.517 73 H HA 0.589 5.145 4.556 -0.000 0.000 0.346 73 H C 1.185 176.514 175.328 0.002 0.000 1.222 73 H CA 0.266 56.316 56.048 0.002 0.000 1.314 73 H CB 0.441 30.204 29.762 0.002 0.000 1.609 73 H HN 0.398 nan 8.280 nan 0.000 0.571 74 Q N -0.120 119.770 119.800 0.149 0.000 2.468 74 Q HA -0.193 4.147 4.340 -0.000 0.000 0.289 74 Q C -0.415 175.616 176.000 0.052 0.000 1.299 74 Q CA 0.668 56.514 55.803 0.071 0.000 0.838 74 Q CB -1.125 27.649 28.738 0.060 0.000 1.195 74 Q HN 0.565 nan 8.270 nan 0.000 0.456 75 K N -0.576 119.856 120.400 0.053 0.000 2.895 75 K HA 0.223 4.543 4.320 -0.000 0.000 0.200 75 K C 0.457 177.076 176.600 0.031 0.000 1.133 75 K CA 0.203 56.511 56.287 0.036 0.000 1.060 75 K CB 1.211 33.730 32.500 0.032 0.000 0.735 75 K HN 0.279 nan 8.250 nan 0.000 0.451 76 G N 0.116 108.933 108.800 0.029 0.000 2.599 76 G HA2 0.310 4.270 3.960 -0.000 0.000 0.264 76 G HA3 0.310 4.270 3.960 -0.000 0.000 0.264 76 G C 1.129 176.038 174.900 0.016 0.000 1.200 76 G CA 0.011 45.124 45.100 0.022 0.000 0.896 76 G HN 0.152 nan 8.290 nan 0.000 0.536 77 A N 0.030 122.857 122.820 0.013 0.000 2.009 77 A HA -0.066 4.254 4.320 -0.000 0.000 0.222 77 A C 2.469 180.058 177.584 0.008 0.000 1.175 77 A CA 2.471 54.514 52.037 0.010 0.000 0.651 77 A CB -0.821 18.184 19.000 0.008 0.000 0.815 77 A HN 1.187 nan 8.150 nan 0.000 0.459 78 G N -2.064 106.741 108.800 0.008 0.000 2.744 78 G HA2 0.140 4.100 3.960 -0.000 0.000 0.211 78 G HA3 0.140 4.100 3.960 -0.000 0.000 0.211 78 G C 1.232 176.136 174.900 0.007 0.000 1.143 78 G CA 0.995 46.098 45.100 0.006 0.000 0.788 78 G HN 0.488 nan 8.290 nan 0.000 0.534 79 S N -0.498 115.208 115.700 0.010 0.000 2.539 79 S HA 0.266 4.736 4.470 -0.000 0.000 0.221 79 S C 0.815 175.421 174.600 0.011 0.000 0.987 79 S CA -0.484 57.722 58.200 0.011 0.000 0.929 79 S CB 0.542 63.751 63.200 0.015 0.000 0.832 79 S HN 0.311 nan 8.310 nan 0.000 0.492 80 R N 0.785 121.291 120.500 0.010 0.000 2.368 80 R HA 0.468 4.808 4.340 -0.000 0.000 0.302 80 R C 0.393 176.697 176.300 0.007 0.000 1.002 80 R CA -0.385 55.721 56.100 0.009 0.000 0.929 80 R CB 0.857 31.163 30.300 0.009 0.000 1.073 80 R HN -0.138 nan 8.270 nan 0.000 0.464 81 K N 0.547 120.951 120.400 0.006 0.000 2.403 81 K HA 0.216 4.536 4.320 -0.000 0.000 0.199 81 K C 0.513 177.116 176.600 0.005 0.000 1.199 81 K CA 0.396 56.687 56.287 0.005 0.000 0.924 81 K CB 0.816 33.319 32.500 0.005 0.000 1.137 81 K HN 0.700 nan 8.250 nan 0.000 0.510 82 G N 0.695 109.498 108.800 0.005 0.000 2.476 82 G HA2 0.307 4.267 3.960 -0.000 0.000 0.286 82 G HA3 0.307 4.267 3.960 -0.000 0.000 0.286 82 G C -0.828 174.075 174.900 0.005 0.000 1.177 82 G CA -0.353 44.750 45.100 0.005 0.000 0.870 82 G HN 0.024 nan 8.290 nan 0.000 0.528 83 K N 0.034 120.436 120.400 0.004 0.000 2.276 83 K HA 0.398 4.718 4.320 -0.000 0.000 0.259 83 K C 1.531 178.134 176.600 0.006 0.000 1.001 83 K CA 0.600 56.889 56.287 0.004 0.000 0.927 83 K CB 0.799 33.300 32.500 0.003 0.000 0.969 83 K HN 0.401 nan 8.250 nan 0.000 0.490 84 A N 2.571 125.395 122.820 0.006 0.000 1.873 84 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 84 A C 2.048 179.638 177.584 0.009 0.000 1.193 84 A CA 2.324 54.366 52.037 0.008 0.000 0.629 84 A CB -1.571 17.434 19.000 0.007 0.000 0.826 84 A HN 0.886 nan 8.150 nan 0.000 0.447 85 G N -1.271 107.533 108.800 0.008 0.000 2.498 85 G HA2 0.073 4.033 3.960 -0.000 0.000 0.219 85 G HA3 0.073 4.033 3.960 -0.000 0.000 0.219 85 G C 1.468 176.374 174.900 0.010 0.000 1.119 85 G CA 1.371 46.476 45.100 0.009 0.000 0.766 85 G HN 0.846 nan 8.290 nan 0.000 0.552 86 A N 0.693 123.517 122.820 0.008 0.000 1.903 86 A HA 0.191 4.511 4.320 -0.000 0.000 0.213 86 A C 2.414 180.003 177.584 0.009 0.000 1.185 86 A CA 0.979 53.020 52.037 0.008 0.000 0.628 86 A CB -0.176 18.828 19.000 0.006 0.000 0.830 86 A HN 0.317 nan 8.150 nan 0.000 0.446 87 R N -0.994 119.512 120.500 0.009 0.000 2.090 87 R HA 0.003 4.343 4.340 -0.000 0.000 0.228 87 R C 0.866 177.173 176.300 0.011 0.000 1.110 87 R CA 1.213 57.319 56.100 0.010 0.000 0.973 87 R CB 0.013 30.319 30.300 0.010 0.000 0.869 87 R HN 0.614 nan 8.270 nan 0.000 0.440 88 Q N 0.895 120.703 119.800 0.014 0.000 2.275 88 Q HA 0.122 4.462 4.340 -0.000 0.000 0.266 88 Q C -1.452 174.561 176.000 0.021 0.000 1.002 88 Q CA -0.498 55.315 55.803 0.017 0.000 0.761 88 Q CB 1.339 30.088 28.738 0.019 0.000 1.255 88 Q HN 0.009 nan 8.270 nan 0.000 0.446 89 N N 2.295 121.010 118.700 0.024 0.000 2.416 89 N HA -0.045 4.695 4.740 -0.000 0.000 0.265 89 N C 0.824 176.359 175.510 0.043 0.000 1.195 89 N CA 0.690 53.757 53.050 0.029 0.000 0.943 89 N CB 1.099 39.603 38.487 0.028 0.000 1.115 89 N HN 0.809 nan 8.380 nan 0.000 0.481 90 S N 4.163 119.887 115.700 0.041 0.000 2.383 90 S HA -0.163 4.307 4.470 -0.000 0.000 0.229 90 S C 1.691 176.349 174.600 0.096 0.000 1.030 90 S CA 0.795 59.030 58.200 0.058 0.000 1.002 90 S CB -0.081 63.139 63.200 0.034 0.000 0.829 90 S HN 0.593 nan 8.310 nan 0.000 0.467 91 K N 1.196 121.643 120.400 0.080 0.000 2.025 91 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 91 K C 2.274 178.976 176.600 0.171 0.000 1.049 91 K CA 1.633 57.993 56.287 0.123 0.000 0.933 91 K CB -0.426 32.118 32.500 0.073 0.000 0.714 91 K HN 0.610 nan 8.250 nan 0.000 0.438 92 E N 0.471 120.732 120.200 0.102 0.000 2.118 92 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 92 E C 1.583 178.225 176.600 0.070 0.000 0.992 92 E CA 1.670 58.116 56.400 0.076 0.000 0.804 92 E CB -0.037 29.690 29.700 0.046 0.000 0.741 92 E HN 0.277 nan 8.360 nan 0.000 0.458 93 D N -0.283 120.168 120.400 0.085 0.000 2.117 93 D HA -0.182 4.458 4.640 -0.000 0.000 0.198 93 D C 1.581 177.934 176.300 0.087 0.000 0.982 93 D CA 1.114 55.157 54.000 0.070 0.000 0.828 93 D CB -0.283 40.563 40.800 0.076 0.000 0.967 93 D HN 0.390 nan 8.370 nan 0.000 0.464 94 W N 1.676 122.969 121.300 -0.012 0.000 2.363 94 W HA -0.135 4.525 4.660 -0.000 0.000 0.296 94 W C 1.379 177.889 176.519 -0.016 0.000 1.212 94 W CA 1.214 58.549 57.345 -0.017 0.000 1.260 94 W CB -0.189 29.257 29.460 -0.023 0.000 1.131 94 W HN 0.058 nan 8.180 nan 0.000 0.530 95 E N 0.413 120.522 120.200 -0.151 0.000 2.106 95 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 95 E C 2.397 178.841 176.600 -0.260 0.000 0.984 95 E CA 1.604 57.850 56.400 -0.257 0.000 0.806 95 E CB -0.476 29.210 29.700 -0.024 0.000 0.750 95 E HN 0.084 nan 8.360 nan 0.000 0.458 96 S N 0.622 116.230 115.700 -0.153 0.000 2.343 96 S HA -0.177 4.293 4.470 -0.000 0.000 0.219 96 S C 1.974 176.467 174.600 -0.177 0.000 1.033 96 S CA 1.176 59.303 58.200 -0.120 0.000 1.014 96 S CB -0.014 63.150 63.200 -0.060 0.000 0.915 96 S HN 0.143 nan 8.310 nan 0.000 0.435 97 R N 0.277 120.654 120.500 -0.206 0.000 2.080 97 R HA -0.034 4.306 4.340 -0.000 0.000 0.236 97 R C 2.277 178.368 176.300 -0.348 0.000 1.137 97 R CA 1.620 57.588 56.100 -0.221 0.000 0.943 97 R CB -0.596 29.610 30.300 -0.157 0.000 0.846 97 R HN 0.382 nan 8.270 nan 0.000 0.431 98 I N 1.207 121.371 120.570 -0.676 0.000 2.454 98 I HA -0.224 3.946 4.170 -0.000 0.000 0.254 98 I C 2.012 177.890 176.117 -0.399 0.000 1.156 98 I CA 1.405 62.267 61.300 -0.730 0.000 1.433 98 I CB -0.399 36.774 38.000 -1.378 0.000 1.082 98 I HN 0.177 nan 8.210 nan 0.000 0.432 99 R N -0.018 120.297 120.500 -0.309 0.000 2.093 99 R HA -0.028 4.312 4.340 -0.000 0.000 0.224 99 R C 2.329 178.564 176.300 -0.109 0.000 1.101 99 R CA 1.238 57.241 56.100 -0.163 0.000 0.979 99 R CB -0.245 29.983 30.300 -0.120 0.000 0.877 99 R HN 0.336 nan 8.270 nan 0.000 0.441 100 A N 1.125 123.873 122.820 -0.121 0.000 1.877 100 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 100 A C 2.020 179.566 177.584 -0.064 0.000 1.186 100 A CA 1.324 53.315 52.037 -0.077 0.000 0.620 100 A CB -0.447 18.508 19.000 -0.076 0.000 0.822 100 A HN 0.312 nan 8.150 nan 0.000 0.443 101 Q N -0.970 118.775 119.800 -0.092 0.000 2.124 101 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 101 Q C 2.338 178.320 176.000 -0.028 0.000 0.977 101 Q CA 1.456 57.219 55.803 -0.066 0.000 0.850 101 Q CB -0.122 28.577 28.738 -0.065 0.000 0.901 101 Q HN 0.611 nan 8.270 nan 0.000 0.429 102 R N -0.588 119.891 120.500 -0.035 0.000 2.115 102 R HA -0.031 4.309 4.340 -0.000 0.000 0.226 102 R C 2.227 178.604 176.300 0.127 0.000 1.100 102 R CA 1.407 57.550 56.100 0.072 0.000 0.980 102 R CB -0.019 30.319 30.300 0.064 0.000 0.875 102 R HN 0.170 nan 8.270 nan 0.000 0.445 103 T N 0.997 115.585 114.554 0.057 0.000 2.777 103 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 103 T C 1.612 176.347 174.700 0.058 0.000 1.040 103 T CA 1.300 63.432 62.100 0.055 0.000 1.141 103 T CB -0.071 68.807 68.868 0.017 0.000 0.868 103 T HN 0.052 nan 8.240 nan 0.000 0.444 104 K N 1.673 122.095 120.400 0.037 0.000 1.987 104 K HA -0.015 4.305 4.320 -0.000 0.000 0.216 104 K C 2.069 178.711 176.600 0.070 0.000 1.051 104 K CA 1.516 57.820 56.287 0.029 0.000 0.942 104 K CB -0.998 31.499 32.500 -0.005 0.000 0.722 104 K HN 0.294 nan 8.250 nan 0.000 0.444 105 L N 0.250 121.544 121.223 0.119 0.000 2.129 105 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 105 L C 2.780 179.836 176.870 0.310 0.000 1.087 105 L CA 1.712 56.696 54.840 0.240 0.000 0.757 105 L CB -0.486 41.749 42.059 0.293 0.000 0.896 105 L HN 0.314 nan 8.230 nan 0.000 0.434 106 R N 0.500 121.151 120.500 0.253 0.000 2.096 106 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 106 R C 2.104 178.405 176.300 0.003 0.000 1.127 106 R CA 1.504 57.669 56.100 0.109 0.000 0.968 106 R CB 0.006 30.369 30.300 0.106 0.000 0.861 106 R HN 0.456 nan 8.270 nan 0.000 0.440 107 E N 0.509 120.725 120.200 0.027 0.000 2.046 107 E HA -0.168 4.182 4.350 -0.000 0.000 0.190 107 E C 2.118 178.714 176.600 -0.007 0.000 0.982 107 E CA 1.206 57.606 56.400 0.000 0.000 0.800 107 E CB -0.142 29.562 29.700 0.006 0.000 0.756 107 E HN 0.338 nan 8.360 nan 0.000 0.449 108 L N 0.847 122.080 121.223 0.016 0.000 2.187 108 L HA -0.192 4.148 4.340 -0.000 0.000 0.213 108 L C 2.762 179.628 176.870 -0.006 0.000 1.100 108 L CA 1.091 55.940 54.840 0.015 0.000 0.765 108 L CB -0.445 41.639 42.059 0.043 0.000 0.904 108 L HN 0.116 nan 8.230 nan 0.000 0.437 109 R N 0.206 120.680 120.500 -0.044 0.000 2.075 109 R HA -0.127 4.213 4.340 -0.000 0.000 0.226 109 R C 1.797 178.025 176.300 -0.121 0.000 1.114 109 R CA 1.519 57.541 56.100 -0.129 0.000 0.972 109 R CB -0.000 30.066 30.300 -0.390 0.000 0.869 109 R HN 0.343 nan 8.270 nan 0.000 0.437 110 D N 0.414 120.747 120.400 -0.112 0.000 2.144 110 D HA -0.192 4.448 4.640 -0.000 0.000 0.200 110 D C 1.583 177.850 176.300 -0.054 0.000 0.978 110 D CA 1.025 54.974 54.000 -0.085 0.000 0.833 110 D CB -0.230 40.526 40.800 -0.072 0.000 0.961 110 D HN 0.462 nan 8.370 nan 0.000 0.470 111 E N 0.371 120.546 120.200 -0.041 0.000 2.267 111 E HA -0.142 4.208 4.350 -0.000 0.000 0.197 111 E C 1.252 177.837 176.600 -0.025 0.000 0.998 111 E CA 1.213 57.597 56.400 -0.027 0.000 0.830 111 E CB 0.001 29.690 29.700 -0.018 0.000 0.751 111 E HN 0.320 nan 8.360 nan 0.000 0.491 112 G N -0.756 108.026 108.800 -0.030 0.000 2.232 112 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.226 112 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.226 112 G C 1.085 175.978 174.900 -0.012 0.000 0.996 112 G CA 0.555 45.641 45.100 -0.023 0.000 0.626 112 G HN 0.337 nan 8.290 nan 0.000 0.509 113 T N 0.738 115.288 114.554 -0.007 0.000 2.849 113 T HA 0.159 4.509 4.350 -0.000 0.000 0.270 113 T C 1.008 175.716 174.700 0.014 0.000 1.066 113 T CA 1.284 63.386 62.100 0.002 0.000 1.130 113 T CB -0.017 68.854 68.868 0.004 0.000 0.864 113 T HN 0.409 nan 8.240 nan 0.000 0.481 114 L N 1.328 122.563 121.223 0.020 0.000 2.365 114 L HA 0.439 4.779 4.340 -0.000 0.000 0.273 114 L C 0.207 177.097 176.870 0.034 0.000 1.000 114 L CA -0.975 53.893 54.840 0.047 0.000 0.819 114 L CB 2.021 44.140 42.059 0.101 0.000 1.284 114 L HN 0.044 nan 8.230 nan 0.000 0.418 115 S N -0.273 115.456 115.700 0.047 0.000 2.584 115 S HA 0.102 4.572 4.470 -0.000 0.000 0.273 115 S C 1.109 175.751 174.600 0.069 0.000 1.311 115 S CA -0.210 58.012 58.200 0.036 0.000 1.034 115 S CB 1.494 64.715 63.200 0.036 0.000 0.939 115 S HN 0.725 nan 8.310 nan 0.000 0.513 116 S N 1.419 117.141 115.700 0.036 0.000 2.559 116 S HA -0.144 4.326 4.470 -0.000 0.000 0.250 116 S C 1.526 176.213 174.600 0.146 0.000 0.977 116 S CA 0.911 59.154 58.200 0.071 0.000 0.958 116 S CB -1.019 62.186 63.200 0.008 0.000 0.751 116 S HN 1.047 nan 8.310 nan 0.000 0.534 117 S N 0.769 116.536 115.700 0.112 0.000 2.499 117 S HA 0.091 4.561 4.470 -0.000 0.000 0.225 117 S C 1.829 176.499 174.600 0.116 0.000 1.050 117 S CA -0.178 58.083 58.200 0.102 0.000 0.928 117 S CB -0.365 62.876 63.200 0.067 0.000 0.803 117 S HN 0.585 nan 8.310 nan 0.000 0.506 118 Q N 0.167 120.043 119.800 0.127 0.000 2.049 118 Q HA -0.029 4.311 4.340 -0.000 0.000 0.198 118 Q C 1.935 178.035 176.000 0.168 0.000 0.971 118 Q CA 1.498 57.379 55.803 0.129 0.000 0.833 118 Q CB -0.559 28.245 28.738 0.110 0.000 0.896 118 Q HN 0.689 nan 8.270 nan 0.000 0.434 119 Y N 2.144 122.480 120.300 0.060 0.000 2.040 119 Y HA -0.363 4.187 4.550 -0.000 0.000 0.275 119 Y C 2.518 178.482 175.900 0.106 0.000 1.171 119 Y CA 2.182 60.324 58.100 0.070 0.000 1.123 119 Y CB -0.237 38.238 38.460 0.025 0.000 0.963 119 Y HN -0.087 nan 8.280 nan 0.000 0.493 120 R N 1.153 121.679 120.500 0.045 0.000 2.113 120 R HA -0.229 4.111 4.340 -0.000 0.000 0.244 120 R C 2.233 178.535 176.300 0.003 0.000 1.142 120 R CA 2.247 58.315 56.100 -0.054 0.000 0.953 120 R CB -1.221 29.120 30.300 0.069 0.000 0.860 120 R HN 0.676 nan 8.270 nan 0.000 0.438 121 D N -0.508 119.929 120.400 0.062 0.000 2.117 121 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 121 D C 1.861 178.231 176.300 0.117 0.000 0.987 121 D CA 1.433 55.488 54.000 0.091 0.000 0.829 121 D CB 0.102 40.970 40.800 0.112 0.000 0.961 121 D HN 0.313 nan 8.370 nan 0.000 0.460 122 L N -0.277 121.021 121.223 0.124 0.000 2.072 122 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 122 L C 2.600 179.569 176.870 0.165 0.000 1.079 122 L CA 0.776 55.728 54.840 0.187 0.000 0.752 122 L CB -0.661 41.477 42.059 0.131 0.000 0.906 122 L HN 0.108 nan 8.230 nan 0.000 0.436 123 Y N 1.421 121.622 120.300 -0.165 0.000 2.053 123 Y HA -0.356 4.194 4.550 -0.000 0.000 0.277 123 Y C 2.313 178.169 175.900 -0.074 0.000 1.159 123 Y CA 2.085 60.054 58.100 -0.219 0.000 1.125 123 Y CB -0.205 37.938 38.460 -0.528 0.000 0.969 123 Y HN 0.210 nan 8.280 nan 0.000 0.492 124 D N -0.099 120.388 120.400 0.145 0.000 2.182 124 D HA -0.160 4.480 4.640 -0.000 0.000 0.201 124 D C 1.955 178.243 176.300 -0.020 0.000 0.986 124 D CA 1.475 55.516 54.000 0.068 0.000 0.847 124 D CB -0.179 40.671 40.800 0.083 0.000 0.942 124 D HN 0.433 nan 8.370 nan 0.000 0.467 125 K N 0.133 120.525 120.400 -0.013 0.000 2.167 125 K HA 0.092 4.412 4.320 -0.000 0.000 0.203 125 K C 2.051 178.486 176.600 -0.274 0.000 1.052 125 K CA 0.762 56.961 56.287 -0.146 0.000 0.956 125 K CB 0.113 32.523 32.500 -0.151 0.000 0.735 125 K HN 0.017 nan 8.250 nan 0.000 0.451 126 A N 1.178 123.963 122.820 -0.058 0.000 1.873 126 A HA -0.065 4.255 4.320 -0.000 0.000 0.215 126 A C 2.378 179.941 177.584 -0.035 0.000 1.186 126 A CA 1.779 53.814 52.037 -0.003 0.000 0.616 126 A CB -1.153 17.928 19.000 0.136 0.000 0.823 126 A HN 0.391 nan 8.150 nan 0.000 0.442 127 G N -0.845 107.894 108.800 -0.102 0.000 2.498 127 G HA2 0.093 4.053 3.960 -0.000 0.000 0.219 127 G HA3 0.093 4.053 3.960 -0.000 0.000 0.219 127 G C 1.198 176.133 174.900 0.058 0.000 1.119 127 G CA 1.094 46.199 45.100 0.008 0.000 0.766 127 G HN 0.772 nan 8.290 nan 0.000 0.552 128 G N -0.580 108.195 108.800 -0.042 0.000 3.042 128 G HA2 0.392 4.352 3.960 -0.000 0.000 0.212 128 G HA3 0.392 4.352 3.960 -0.000 0.000 0.212 128 G C 1.099 175.934 174.900 -0.110 0.000 1.166 128 G CA 0.400 45.448 45.100 -0.086 0.000 0.767 128 G HN 1.252 nan 8.290 nan 0.000 0.546 129 G N 0.517 109.297 108.800 -0.033 0.000 2.272 129 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.280 129 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.280 129 G C 0.782 175.561 174.900 -0.201 0.000 1.067 129 G CA 0.392 45.490 45.100 -0.003 0.000 0.902 129 G HN 0.380 nan 8.290 nan 0.000 0.500 130 E N -1.097 118.801 120.200 -0.504 0.000 2.299 130 E HA 0.130 4.480 4.350 -0.000 0.000 0.193 130 E C 0.638 176.740 176.600 -0.831 0.000 0.998 130 E CA 0.601 56.532 56.400 -0.783 0.000 0.851 130 E CB 0.126 29.127 29.700 -1.166 0.000 0.795 130 E HN 0.664 nan 8.360 nan 0.000 0.492 131 F N 0.746 120.650 119.950 -0.077 0.000 2.467 131 F HA 0.269 4.796 4.527 -0.000 0.000 0.336 131 F C 1.136 176.924 175.800 -0.020 0.000 1.123 131 F CA -1.040 56.921 58.000 -0.066 0.000 0.964 131 F CB 1.402 40.350 39.000 -0.087 0.000 1.136 131 F HN -0.307 nan 8.300 nan 0.000 0.447 132 D N 0.815 121.307 120.400 0.153 0.000 2.264 132 D HA -0.040 4.600 4.640 -0.000 0.000 0.208 132 D C 0.687 177.038 176.300 0.084 0.000 0.966 132 D CA 1.103 55.162 54.000 0.098 0.000 0.864 132 D CB 0.227 41.070 40.800 0.073 0.000 0.933 132 D HN 0.511 nan 8.370 nan 0.000 0.499 133 S N -2.339 113.417 115.700 0.093 0.000 2.655 133 S HA 0.236 4.706 4.470 -0.000 0.000 0.266 133 S C 0.684 175.297 174.600 0.021 0.000 1.149 133 S CA -0.705 57.520 58.200 0.041 0.000 0.818 133 S CB 1.229 64.445 63.200 0.026 0.000 1.130 133 S HN -0.206 nan 8.310 nan 0.000 0.476 134 V N 1.579 121.485 119.914 -0.013 0.000 2.255 134 V HA -0.123 3.997 4.120 -0.000 0.000 0.247 134 V C 3.143 179.213 176.094 -0.040 0.000 1.051 134 V CA 2.822 65.098 62.300 -0.041 0.000 1.018 134 V CB -1.677 30.124 31.823 -0.036 0.000 0.641 134 V HN 1.071 nan 8.190 nan 0.000 0.445 135 A N -0.152 122.659 122.820 -0.015 0.000 1.903 135 A HA -0.390 3.930 4.320 -0.000 0.000 0.219 135 A C 2.020 179.606 177.584 0.003 0.000 1.191 135 A CA 2.688 54.721 52.037 -0.006 0.000 0.638 135 A CB -0.945 18.058 19.000 0.006 0.000 0.823 135 A HN 0.618 nan 8.150 nan 0.000 0.451 136 D N -1.239 119.176 120.400 0.024 0.000 2.178 136 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 136 D C 1.751 178.069 176.300 0.030 0.000 0.980 136 D CA 1.169 55.209 54.000 0.066 0.000 0.842 136 D CB -0.100 40.769 40.800 0.115 0.000 0.948 136 D HN 0.333 nan 8.370 nan 0.000 0.472 137 L N 0.768 121.922 121.223 -0.115 0.000 2.023 137 L HA -0.043 4.297 4.340 -0.000 0.000 0.205 137 L C 1.882 178.624 176.870 -0.212 0.000 1.073 137 L CA 1.720 56.289 54.840 -0.452 0.000 0.745 137 L CB -0.632 41.101 42.059 -0.543 0.000 0.900 137 L HN -0.000 nan 8.230 nan 0.000 0.435 138 E N -0.426 119.705 120.200 -0.115 0.000 2.049 138 E HA -0.289 4.061 4.350 -0.000 0.000 0.198 138 E C 2.294 178.885 176.600 -0.015 0.000 1.007 138 E CA 1.690 58.056 56.400 -0.056 0.000 0.809 138 E CB -0.216 29.462 29.700 -0.036 0.000 0.749 138 E HN 0.461 nan 8.360 nan 0.000 0.450 139 R N -0.153 120.354 120.500 0.012 0.000 2.096 139 R HA -0.217 4.123 4.340 -0.000 0.000 0.240 139 R C 2.413 178.754 176.300 0.068 0.000 1.139 139 R CA 1.812 57.935 56.100 0.039 0.000 0.952 139 R CB -0.570 29.766 30.300 0.060 0.000 0.854 139 R HN 0.318 nan 8.270 nan 0.000 0.436 140 Y N 1.354 121.636 120.300 -0.030 0.000 2.224 140 Y HA -0.164 4.386 4.550 -0.000 0.000 0.289 140 Y C 2.019 177.907 175.900 -0.020 0.000 1.146 140 Y CA 1.323 59.427 58.100 0.006 0.000 1.182 140 Y CB -0.177 38.320 38.460 0.061 0.000 0.983 140 Y HN -0.015 nan 8.280 nan 0.000 0.524 141 I N 0.294 120.880 120.570 0.026 0.000 2.264 141 I HA -0.300 3.870 4.170 -0.000 0.000 0.248 141 I C 0.662 176.713 176.117 -0.110 0.000 1.111 141 I CA 1.553 62.823 61.300 -0.050 0.000 1.382 141 I CB -0.433 37.557 38.000 -0.017 0.000 1.060 141 I HN 0.199 nan 8.210 nan 0.000 0.418 142 D N 2.235 122.586 120.400 -0.082 0.000 2.841 142 D HA 0.350 4.990 4.640 -0.000 0.000 0.244 142 D C 0.702 176.939 176.300 -0.105 0.000 1.228 142 D CA 0.638 54.594 54.000 -0.073 0.000 0.872 142 D CB -0.463 40.313 40.800 -0.040 0.000 1.082 142 D HN 0.354 nan 8.370 nan 0.000 0.457 143 A N 0.000 122.709 122.820 -0.185 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.910 52.037 -0.211 0.000 0.836 143 A CB 0.000 18.928 19.000 -0.120 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486