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 1n8r_1_Q 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 0.000 174.699 174.700 -0.002 0.000 1.109 1 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 1 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 2 D N 2.309 122.710 120.400 0.002 0.000 2.440 2 D HA 0.385 5.025 4.640 -0.000 0.000 0.252 2 D C 0.586 176.902 176.300 0.027 0.000 1.180 2 D CA -0.842 53.166 54.000 0.014 0.000 0.894 2 D CB 0.773 41.579 40.800 0.010 0.000 1.111 2 D HN 0.613 nan 8.370 nan 0.000 0.544 3 L N 2.407 123.664 121.223 0.058 0.000 2.653 3 L HA 0.073 4.413 4.340 -0.000 0.000 0.231 3 L C 2.110 179.077 176.870 0.161 0.000 1.153 3 L CA -0.073 54.836 54.840 0.115 0.000 0.933 3 L CB -0.218 41.959 42.059 0.196 0.000 1.175 3 L HN 0.263 nan 8.230 nan 0.000 0.473 4 S N 0.881 116.634 115.700 0.087 0.000 2.370 4 S HA -0.255 4.215 4.470 -0.000 0.000 0.226 4 S C 2.256 176.900 174.600 0.073 0.000 1.033 4 S CA 1.086 59.325 58.200 0.064 0.000 1.011 4 S CB -0.351 62.867 63.200 0.031 0.000 0.852 4 S HN 0.423 nan 8.310 nan 0.000 0.457 5 A N 1.843 124.702 122.820 0.064 0.000 1.883 5 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 5 A C 2.337 179.972 177.584 0.086 0.000 1.186 5 A CA 1.914 53.985 52.037 0.056 0.000 0.624 5 A CB -1.043 17.979 19.000 0.036 0.000 0.822 5 A HN 0.534 nan 8.150 nan 0.000 0.444 6 Q N -0.107 119.765 119.800 0.119 0.000 2.096 6 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 6 Q C 2.114 178.318 176.000 0.340 0.000 0.982 6 Q CA 1.688 57.593 55.803 0.169 0.000 0.850 6 Q CB -0.182 28.599 28.738 0.072 0.000 0.901 6 Q HN 0.436 nan 8.270 nan 0.000 0.422 7 K N 0.393 121.004 120.400 0.352 0.000 2.044 7 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 7 K C 2.023 178.669 176.600 0.076 0.000 1.049 7 K CA 1.500 57.855 56.287 0.114 0.000 0.927 7 K CB -0.363 32.099 32.500 -0.063 0.000 0.713 7 K HN 0.220 nan 8.250 nan 0.000 0.443 8 R N 0.859 121.401 120.500 0.070 0.000 2.083 8 R HA -0.091 4.249 4.340 -0.000 0.000 0.237 8 R C 2.453 178.788 176.300 0.060 0.000 1.137 8 R CA 1.256 57.383 56.100 0.046 0.000 0.951 8 R CB -0.259 30.062 30.300 0.036 0.000 0.851 8 R HN 0.099 nan 8.270 nan 0.000 0.434 9 L N 0.198 121.470 121.223 0.082 0.000 2.056 9 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 9 L C 2.786 179.711 176.870 0.092 0.000 1.078 9 L CA 1.172 56.057 54.840 0.074 0.000 0.749 9 L CB -0.603 41.495 42.059 0.065 0.000 0.901 9 L HN 0.328 nan 8.230 nan 0.000 0.433 10 A N 0.365 123.276 122.820 0.151 0.000 1.883 10 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 10 A C 2.548 180.195 177.584 0.104 0.000 1.186 10 A CA 1.932 54.073 52.037 0.174 0.000 0.624 10 A CB -0.847 18.360 19.000 0.346 0.000 0.822 10 A HN 0.397 nan 8.150 nan 0.000 0.444 11 A N -0.425 122.436 122.820 0.069 0.000 1.978 11 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 11 A C 1.813 179.418 177.584 0.036 0.000 1.170 11 A CA 2.307 54.365 52.037 0.036 0.000 0.636 11 A CB -0.644 18.363 19.000 0.011 0.000 0.810 11 A HN 0.627 nan 8.150 nan 0.000 0.448 12 D N -1.437 118.987 120.400 0.040 0.000 2.213 12 D HA -0.058 4.582 4.640 -0.000 0.000 0.205 12 D C 1.738 178.058 176.300 0.034 0.000 0.961 12 D CA 1.090 55.109 54.000 0.032 0.000 0.853 12 D CB 0.032 40.849 40.800 0.029 0.000 0.967 12 D HN 0.104 nan 8.370 nan 0.000 0.496 13 V N 0.138 120.078 119.914 0.044 0.000 2.323 13 V HA -0.058 4.062 4.120 -0.000 0.000 0.244 13 V C 2.049 178.168 176.094 0.042 0.000 1.041 13 V CA 1.258 63.583 62.300 0.042 0.000 1.025 13 V CB -0.303 31.549 31.823 0.049 0.000 0.656 13 V HN 0.289 nan 8.190 nan 0.000 0.451 14 L N 0.165 121.419 121.223 0.052 0.000 2.551 14 L HA 0.076 4.416 4.340 -0.000 0.000 0.228 14 L C 0.998 177.889 176.870 0.035 0.000 1.153 14 L CA 1.018 55.887 54.840 0.049 0.000 0.851 14 L CB -0.508 41.589 42.059 0.063 0.000 0.959 14 L HN 0.455 nan 8.230 nan 0.000 0.451 15 D N 1.078 121.496 120.400 0.031 0.000 2.812 15 D HA -0.164 4.476 4.640 -0.000 0.000 0.237 15 D C -0.872 175.440 176.300 0.019 0.000 1.162 15 D CA 0.311 54.324 54.000 0.022 0.000 0.740 15 D CB -0.531 40.280 40.800 0.018 0.000 1.000 15 D HN 0.015 nan 8.370 nan 0.000 0.416 16 V N -0.453 119.473 119.914 0.020 0.000 3.206 16 V HA 0.718 4.838 4.120 -0.000 0.000 0.305 16 V C 1.163 177.261 176.094 0.008 0.000 1.257 16 V CA -0.618 61.691 62.300 0.014 0.000 1.057 16 V CB 1.986 33.819 31.823 0.018 0.000 1.075 16 V HN 0.320 nan 8.190 nan 0.000 0.443 17 G N 0.382 109.183 108.800 0.002 0.000 2.441 17 G HA2 0.245 4.205 3.960 -0.000 0.000 0.243 17 G HA3 0.245 4.205 3.960 -0.000 0.000 0.243 17 G C 0.588 175.479 174.900 -0.014 0.000 1.281 17 G CA -0.144 44.954 45.100 -0.004 0.000 0.854 17 G HN 0.851 nan 8.290 nan 0.000 0.560 18 K N 1.530 121.918 120.400 -0.021 0.000 2.074 18 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 18 K C 1.932 178.494 176.600 -0.063 0.000 1.048 18 K CA 1.445 57.705 56.287 -0.045 0.000 0.926 18 K CB -0.043 32.433 32.500 -0.040 0.000 0.713 18 K HN 0.459 nan 8.250 nan 0.000 0.444 19 N N 0.904 119.579 118.700 -0.042 0.000 2.585 19 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 19 N C 1.297 176.790 175.510 -0.028 0.000 1.102 19 N CA 0.851 53.878 53.050 -0.039 0.000 0.920 19 N CB 0.073 38.546 38.487 -0.023 0.000 0.963 19 N HN 0.285 nan 8.380 nan 0.000 0.447 20 R N 0.421 120.908 120.500 -0.022 0.000 2.282 20 R HA 0.087 4.427 4.340 -0.000 0.000 0.195 20 R C 0.610 176.918 176.300 0.014 0.000 0.909 20 R CA -0.090 56.011 56.100 0.000 0.000 1.039 20 R CB 0.434 30.736 30.300 0.004 0.000 1.015 20 R HN 0.016 nan 8.270 nan 0.000 0.513 21 V N -0.963 118.931 119.914 -0.033 0.000 2.655 21 V HA 0.150 4.270 4.120 -0.000 0.000 0.300 21 V C -0.665 175.399 176.094 -0.050 0.000 1.044 21 V CA -0.717 61.558 62.300 -0.042 0.000 1.095 21 V CB 0.648 32.374 31.823 -0.162 0.000 0.952 21 V HN 0.252 nan 8.190 nan 0.000 0.485 22 W N 6.111 127.340 121.300 -0.118 0.000 2.587 22 W HA 0.747 5.407 4.660 0.000 0.000 0.324 22 W C -1.577 175.045 176.519 0.171 0.000 1.040 22 W CA -1.202 56.112 57.345 -0.052 0.000 1.222 22 W CB 1.745 31.213 29.460 0.012 0.000 1.381 22 W HN 0.534 nan 8.180 nan 0.000 0.483 23 F N 5.515 125.143 119.950 -0.536 0.000 2.458 23 F HA 0.222 4.749 4.527 -0.000 0.000 0.336 23 F C 0.598 175.652 175.800 -1.243 0.000 1.114 23 F CA -1.811 55.832 58.000 -0.595 0.000 0.987 23 F CB 0.995 39.800 39.000 -0.324 0.000 1.130 23 F HN 0.317 nan 8.300 nan 0.000 0.458 24 N N 5.337 123.480 118.700 -0.928 0.000 2.434 24 N HA 0.045 4.785 4.740 -0.000 0.000 0.268 24 N C -1.836 173.415 175.510 -0.432 0.000 1.256 24 N CA -1.103 51.393 53.050 -0.922 0.000 0.914 24 N CB 1.251 39.593 38.487 -0.242 0.000 1.088 24 N HN 0.205 nan 8.380 nan 0.000 0.478 25 P HA -0.121 nan 4.420 nan 0.000 0.218 25 P C 0.122 177.366 177.300 -0.093 0.000 1.146 25 P CA 1.357 64.358 63.100 -0.164 0.000 0.813 25 P CB 0.261 31.908 31.700 -0.089 0.000 0.778 26 E N -1.030 119.129 120.200 -0.069 0.000 2.489 26 E HA 0.046 4.396 4.350 -0.000 0.000 0.193 26 E C 0.912 177.483 176.600 -0.047 0.000 1.057 26 E CA 0.201 56.581 56.400 -0.034 0.000 0.866 26 E CB -0.009 29.693 29.700 0.003 0.000 0.916 26 E HN 0.313 nan 8.360 nan 0.000 0.500 27 R N 0.522 120.972 120.500 -0.083 0.000 2.690 27 R HA 0.169 4.509 4.340 -0.000 0.000 0.419 27 R C 1.022 177.249 176.300 -0.122 0.000 1.090 27 R CA -0.074 55.972 56.100 -0.090 0.000 1.064 27 R CB 0.373 30.621 30.300 -0.087 0.000 1.391 27 R HN 0.136 nan 8.270 nan 0.000 0.586 28 Q N 0.457 120.193 119.800 -0.106 0.000 2.045 28 Q HA -0.159 4.181 4.340 -0.000 0.000 0.206 28 Q C 2.101 178.043 176.000 -0.097 0.000 0.991 28 Q CA 1.975 57.716 55.803 -0.103 0.000 0.851 28 Q CB -0.213 28.486 28.738 -0.064 0.000 0.911 28 Q HN 0.487 nan 8.270 nan 0.000 0.418 29 G N 1.791 110.548 108.800 -0.072 0.000 2.553 29 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.218 29 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.218 29 G C 1.029 175.885 174.900 -0.074 0.000 1.195 29 G CA 1.414 46.477 45.100 -0.061 0.000 0.779 29 G HN 0.290 nan 8.290 nan 0.000 0.577 30 D N 0.543 120.893 120.400 -0.082 0.000 2.097 30 D HA -0.072 4.568 4.640 -0.000 0.000 0.195 30 D C 2.620 178.844 176.300 -0.126 0.000 0.989 30 D CA 0.731 54.678 54.000 -0.088 0.000 0.827 30 D CB -0.153 40.600 40.800 -0.079 0.000 0.966 30 D HN 0.389 nan 8.370 nan 0.000 0.456 31 I N 1.513 121.971 120.570 -0.187 0.000 2.286 31 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 31 I C 2.577 178.571 176.117 -0.204 0.000 1.115 31 I CA 0.732 61.864 61.300 -0.281 0.000 1.392 31 I CB -0.254 37.435 38.000 -0.518 0.000 1.065 31 I HN -0.098 nan 8.210 nan 0.000 0.418 32 A N 0.367 123.102 122.820 -0.142 0.000 1.978 32 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 32 A C 1.843 179.385 177.584 -0.070 0.000 1.170 32 A CA 1.984 53.969 52.037 -0.088 0.000 0.636 32 A CB -0.468 18.495 19.000 -0.062 0.000 0.810 32 A HN 0.370 nan 8.150 nan 0.000 0.448 33 D N -0.157 120.199 120.400 -0.074 0.000 2.347 33 D HA 0.206 4.846 4.640 -0.000 0.000 0.213 33 D C 0.836 177.102 176.300 -0.057 0.000 0.985 33 D CA 0.810 54.776 54.000 -0.056 0.000 0.879 33 D CB -0.187 40.583 40.800 -0.050 0.000 0.919 33 D HN 0.403 nan 8.370 nan 0.000 0.526 34 A N 1.179 123.951 122.820 -0.080 0.000 2.484 34 A HA 0.137 4.457 4.320 -0.000 0.000 0.268 34 A C 1.045 178.600 177.584 -0.049 0.000 1.114 34 A CA -0.005 51.988 52.037 -0.073 0.000 0.780 34 A CB 0.082 19.015 19.000 -0.111 0.000 1.061 34 A HN -0.006 nan 8.150 nan 0.000 0.505 35 I N 1.732 122.283 120.570 -0.031 0.000 3.300 35 I HA 0.027 4.197 4.170 -0.000 0.000 0.279 35 I C 1.593 177.703 176.117 -0.010 0.000 1.172 35 I CA 1.549 62.838 61.300 -0.019 0.000 1.431 35 I CB -0.720 37.270 38.000 -0.015 0.000 1.240 35 I HN 0.707 nan 8.210 nan 0.000 0.453 36 T N -1.738 112.809 114.554 -0.011 0.000 2.943 36 T HA 0.371 4.721 4.350 -0.000 0.000 0.284 36 T C 1.140 175.839 174.700 -0.000 0.000 1.015 36 T CA -0.499 61.599 62.100 -0.004 0.000 1.042 36 T CB 2.070 70.936 68.868 -0.003 0.000 1.055 36 T HN 0.002 nan 8.240 nan 0.000 0.500 37 R N 0.148 120.652 120.500 0.007 0.000 2.127 37 R HA -0.106 4.234 4.340 -0.000 0.000 0.238 37 R C 2.286 178.591 176.300 0.010 0.000 1.134 37 R CA 1.642 57.749 56.100 0.013 0.000 0.975 37 R CB -0.311 29.999 30.300 0.016 0.000 0.865 37 R HN 0.778 nan 8.270 nan 0.000 0.447 38 E N 0.839 121.042 120.200 0.005 0.000 2.077 38 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 38 E C 1.259 177.858 176.600 -0.002 0.000 0.989 38 E CA 1.596 57.998 56.400 0.003 0.000 0.800 38 E CB -0.138 29.563 29.700 0.001 0.000 0.746 38 E HN 0.176 nan 8.360 nan 0.000 0.452 39 D N -0.497 119.898 120.400 -0.009 0.000 2.149 39 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 39 D C 1.981 178.267 176.300 -0.024 0.000 0.990 39 D CA 1.235 55.223 54.000 -0.019 0.000 0.839 39 D CB -0.261 40.522 40.800 -0.028 0.000 0.948 39 D HN 0.123 nan 8.370 nan 0.000 0.460 40 V N 1.268 121.173 119.914 -0.015 0.000 2.237 40 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 40 V C 2.454 178.553 176.094 0.009 0.000 1.046 40 V CA 1.631 63.925 62.300 -0.009 0.000 1.007 40 V CB -0.423 31.412 31.823 0.019 0.000 0.638 40 V HN 0.160 nan 8.190 nan 0.000 0.445 41 R N -0.042 120.468 120.500 0.017 0.000 2.133 41 R HA -0.267 4.073 4.340 -0.000 0.000 0.247 41 R C 2.305 178.616 176.300 0.018 0.000 1.151 41 R CA 1.961 58.075 56.100 0.023 0.000 0.971 41 R CB -0.435 29.876 30.300 0.019 0.000 0.866 41 R HN 0.652 nan 8.270 nan 0.000 0.447 42 E N 1.012 121.216 120.200 0.006 0.000 2.106 42 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 42 E C 1.887 178.488 176.600 0.002 0.000 0.984 42 E CA 0.730 57.132 56.400 0.003 0.000 0.806 42 E CB 0.082 29.779 29.700 -0.006 0.000 0.750 42 E HN 0.307 nan 8.360 nan 0.000 0.458 43 L N 0.098 121.316 121.223 -0.008 0.000 2.395 43 L HA -0.069 4.271 4.340 -0.000 0.000 0.218 43 L C 2.195 179.081 176.870 0.026 0.000 1.130 43 L CA 0.040 54.871 54.840 -0.014 0.000 0.826 43 L CB 0.158 42.176 42.059 -0.069 0.000 0.941 43 L HN 0.089 nan 8.230 nan 0.000 0.451 44 V N -0.467 119.471 119.914 0.040 0.000 2.346 44 V HA -0.221 3.899 4.120 -0.000 0.000 0.244 44 V C 1.917 178.046 176.094 0.059 0.000 1.037 44 V CA 1.624 63.966 62.300 0.071 0.000 1.029 44 V CB -0.321 31.544 31.823 0.069 0.000 0.663 44 V HN 0.409 nan 8.190 nan 0.000 0.454 45 D N 0.055 120.479 120.400 0.040 0.000 2.263 45 D HA -0.154 4.486 4.640 -0.000 0.000 0.208 45 D C 1.911 178.231 176.300 0.033 0.000 0.971 45 D CA 0.999 55.019 54.000 0.032 0.000 0.867 45 D CB -0.063 40.750 40.800 0.022 0.000 0.929 45 D HN 0.569 nan 8.370 nan 0.000 0.492 46 E N -0.459 119.763 120.200 0.037 0.000 2.489 46 E HA 0.179 4.529 4.350 -0.000 0.000 0.193 46 E C 1.227 177.864 176.600 0.062 0.000 1.057 46 E CA 0.225 56.648 56.400 0.038 0.000 0.866 46 E CB 0.372 30.089 29.700 0.027 0.000 0.916 46 E HN 0.227 nan 8.360 nan 0.000 0.500 47 G N 1.075 109.924 108.800 0.081 0.000 2.155 47 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.257 47 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.257 47 G C 1.006 176.036 174.900 0.217 0.000 0.983 47 G CA 0.432 45.605 45.100 0.121 0.000 0.676 47 G HN 0.430 nan 8.290 nan 0.000 0.528 48 A N -0.834 122.088 122.820 0.170 0.000 2.014 48 A HA 0.547 4.867 4.320 -0.000 0.000 0.218 48 A C 1.139 178.866 177.584 0.238 0.000 1.163 48 A CA 1.212 53.350 52.037 0.168 0.000 0.652 48 A CB 0.090 19.107 19.000 0.028 0.000 0.808 48 A HN 0.788 nan 8.150 nan 0.000 0.449 49 I N 0.116 120.838 120.570 0.254 0.000 2.418 49 I HA 0.343 4.513 4.170 -0.000 0.000 0.287 49 I C -0.665 175.669 176.117 0.362 0.000 1.008 49 I CA -0.332 61.187 61.300 0.365 0.000 1.104 49 I CB 1.680 39.827 38.000 0.245 0.000 1.264 49 I HN 0.303 nan 8.210 nan 0.000 0.438 50 Q N 3.915 123.990 119.800 0.457 0.000 2.544 50 Q HA 0.803 5.143 4.340 -0.000 0.000 0.291 50 Q C -1.170 174.951 176.000 0.202 0.000 1.068 50 Q CA -1.078 54.880 55.803 0.259 0.000 0.785 50 Q CB 2.959 31.779 28.738 0.137 0.000 1.481 50 Q HN 0.731 nan 8.270 nan 0.000 0.430 51 A N 1.398 124.273 122.820 0.091 0.000 2.304 51 A HA 0.526 4.846 4.320 -0.000 0.000 0.314 51 A C -0.747 176.842 177.584 0.009 0.000 1.187 51 A CA -0.520 51.552 52.037 0.059 0.000 0.810 51 A CB 0.788 19.814 19.000 0.043 0.000 1.183 51 A HN 0.552 nan 8.150 nan 0.000 0.487 52 K N 1.153 121.559 120.400 0.010 0.000 2.234 52 K HA 0.166 4.486 4.320 -0.000 0.000 0.251 52 K C -0.482 176.105 176.600 -0.022 0.000 1.011 52 K CA 0.354 56.626 56.287 -0.026 0.000 0.889 52 K CB 0.329 32.826 32.500 -0.005 0.000 1.011 52 K HN 0.698 nan 8.250 nan 0.000 0.505 53 D N 1.868 122.249 120.400 -0.031 0.000 2.177 53 D HA 0.084 4.724 4.640 -0.000 0.000 0.247 53 D C -0.573 175.717 176.300 -0.015 0.000 1.063 53 D CA -0.328 53.658 54.000 -0.023 0.000 0.867 53 D CB 1.166 41.948 40.800 -0.029 0.000 1.168 53 D HN 0.364 nan 8.370 nan 0.000 0.445 54 K N 0.963 121.356 120.400 -0.010 0.000 2.298 54 K HA 0.246 4.566 4.320 -0.000 0.000 0.280 54 K C 0.356 176.952 176.600 -0.008 0.000 1.032 54 K CA -0.647 55.636 56.287 -0.007 0.000 0.958 54 K CB 1.333 33.830 32.500 -0.004 0.000 0.978 54 K HN 0.291 nan 8.250 nan 0.000 0.472 55 K N 0.628 121.023 120.400 -0.007 0.000 2.127 55 K HA 0.517 4.837 4.320 -0.000 0.000 0.240 55 K C -0.279 176.318 176.600 -0.005 0.000 1.024 55 K CA -0.898 55.385 56.287 -0.007 0.000 0.918 55 K CB 1.149 33.645 32.500 -0.006 0.000 1.108 55 K HN 0.721 nan 8.250 nan 0.000 0.485 56 G N 0.571 109.368 108.800 -0.005 0.000 2.667 56 G HA2 0.261 4.221 3.960 -0.000 0.000 0.298 56 G HA3 0.261 4.221 3.960 -0.000 0.000 0.298 56 G C -1.491 173.407 174.900 -0.003 0.000 1.377 56 G CA -0.998 44.100 45.100 -0.004 0.000 0.964 56 G HN 0.557 nan 8.290 nan 0.000 0.493 57 N N 0.503 119.202 118.700 -0.002 0.000 2.518 57 N HA 0.289 5.029 4.740 -0.000 0.000 0.266 57 N C 0.387 175.896 175.510 -0.001 0.000 1.196 57 N CA 0.046 53.095 53.050 -0.002 0.000 0.947 57 N CB 1.155 39.642 38.487 -0.001 0.000 1.098 57 N HN 0.328 nan 8.380 nan 0.000 0.450 58 S N 1.512 117.211 115.700 -0.001 0.000 2.531 58 S HA 0.153 4.623 4.470 -0.000 0.000 0.279 58 S C 1.169 175.768 174.600 -0.000 0.000 1.305 58 S CA -0.352 57.847 58.200 -0.001 0.000 1.058 58 S CB 0.760 63.959 63.200 -0.001 0.000 0.899 58 S HN 0.389 nan 8.310 nan 0.000 0.493 59 R N 1.990 122.490 120.500 -0.000 0.000 2.427 59 R HA 0.129 4.469 4.340 -0.000 0.000 0.262 59 R C 2.021 178.321 176.300 0.001 0.000 0.943 59 R CA -0.017 56.084 56.100 0.001 0.000 1.081 59 R CB -0.013 30.287 30.300 0.000 0.000 1.166 59 R HN 0.790 nan 8.270 nan 0.000 0.534 60 G N 1.747 110.548 108.800 0.001 0.000 2.511 60 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.216 60 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.216 60 G C 1.351 176.253 174.900 0.003 0.000 1.218 60 G CA 0.389 45.490 45.100 0.002 0.000 0.788 60 G HN 0.265 nan 8.290 nan 0.000 0.560 61 R N 0.762 121.264 120.500 0.003 0.000 2.200 61 R HA 0.056 4.396 4.340 -0.000 0.000 0.234 61 R C 2.836 179.139 176.300 0.006 0.000 1.127 61 R CA 0.959 57.061 56.100 0.005 0.000 0.989 61 R CB -0.330 29.973 30.300 0.004 0.000 0.869 61 R HN 0.372 nan 8.270 nan 0.000 0.459 62 A N 1.429 124.252 122.820 0.005 0.000 1.897 62 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 62 A C 2.092 179.680 177.584 0.005 0.000 1.181 62 A CA 0.867 52.907 52.037 0.005 0.000 0.620 62 A CB -0.238 18.764 19.000 0.004 0.000 0.821 62 A HN 0.176 nan 8.150 nan 0.000 0.443 63 R N -0.145 120.357 120.500 0.004 0.000 2.073 63 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 63 R C 2.151 178.455 176.300 0.007 0.000 1.134 63 R CA 1.675 57.778 56.100 0.004 0.000 0.952 63 R CB -0.371 29.931 30.300 0.003 0.000 0.850 63 R HN 0.660 nan 8.270 nan 0.000 0.433 64 E N 0.093 120.298 120.200 0.008 0.000 2.085 64 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 64 E C 2.130 178.740 176.600 0.016 0.000 0.994 64 E CA 1.037 57.444 56.400 0.012 0.000 0.801 64 E CB -0.106 29.602 29.700 0.012 0.000 0.743 64 E HN 0.245 nan 8.360 nan 0.000 0.453 65 R N 1.037 121.546 120.500 0.015 0.000 2.066 65 R HA -0.180 4.160 4.340 -0.000 0.000 0.232 65 R C 2.278 178.588 176.300 0.017 0.000 1.131 65 R CA 1.569 57.681 56.100 0.019 0.000 0.955 65 R CB -0.040 30.269 30.300 0.015 0.000 0.851 65 R HN 0.170 nan 8.270 nan 0.000 0.432 66 Q N 0.152 119.958 119.800 0.010 0.000 2.152 66 Q HA -0.216 4.124 4.340 -0.000 0.000 0.206 66 Q C 2.044 178.046 176.000 0.003 0.000 0.985 66 Q CA 2.048 57.854 55.803 0.006 0.000 0.863 66 Q CB 0.037 28.777 28.738 0.003 0.000 0.904 66 Q HN 0.341 nan 8.270 nan 0.000 0.422 67 K N 0.196 120.599 120.400 0.006 0.000 2.001 67 K HA -0.098 4.222 4.320 -0.000 0.000 0.208 67 K C 2.051 178.651 176.600 0.001 0.000 1.048 67 K CA 0.834 57.121 56.287 0.001 0.000 0.932 67 K CB 0.041 32.545 32.500 0.007 0.000 0.715 67 K HN 0.018 nan 8.250 nan 0.000 0.437 68 K N 0.938 121.353 120.400 0.025 0.000 2.074 68 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 68 K C 2.086 178.697 176.600 0.019 0.000 1.048 68 K CA 1.456 57.776 56.287 0.055 0.000 0.926 68 K CB -0.233 32.323 32.500 0.094 0.000 0.713 68 K HN 0.187 nan 8.250 nan 0.000 0.444 69 R N 0.135 120.645 120.500 0.016 0.000 2.189 69 R HA 0.030 4.370 4.340 -0.000 0.000 0.218 69 R C 2.199 178.484 176.300 -0.025 0.000 1.074 69 R CA 0.811 56.913 56.100 0.004 0.000 0.991 69 R CB -0.134 30.173 30.300 0.012 0.000 0.883 69 R HN 0.159 nan 8.270 nan 0.000 0.457 70 A N 1.261 124.063 122.820 -0.031 0.000 2.016 70 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 70 A C 1.961 179.504 177.584 -0.068 0.000 1.162 70 A CA 1.026 53.040 52.037 -0.038 0.000 0.662 70 A CB -0.006 18.978 19.000 -0.026 0.000 0.812 70 A HN 0.097 nan 8.150 nan 0.000 0.450 71 K N -1.087 119.249 120.400 -0.107 0.000 2.393 71 K HA 0.261 4.581 4.320 -0.000 0.000 0.193 71 K C 0.902 177.324 176.600 -0.297 0.000 1.026 71 K CA 1.209 57.387 56.287 -0.182 0.000 1.064 71 K CB -0.071 32.313 32.500 -0.195 0.000 0.833 71 K HN 0.737 nan 8.250 nan 0.000 0.521 72 G N 0.101 108.764 108.800 -0.228 0.000 2.184 72 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.206 72 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.206 72 G C -0.520 174.326 174.900 -0.090 0.000 0.995 72 G CA -0.006 44.986 45.100 -0.180 0.000 0.651 72 G HN 0.388 nan 8.290 nan 0.000 0.511 73 H N 0.092 119.163 119.070 0.002 0.000 2.508 73 H HA 0.604 5.160 4.556 -0.000 0.000 0.344 73 H C 1.126 176.455 175.328 0.002 0.000 1.192 73 H CA 0.383 56.432 56.048 0.002 0.000 1.290 73 H CB 0.630 30.393 29.762 0.001 0.000 1.571 73 H HN 0.390 nan 8.280 nan 0.000 0.555 74 Q N 0.049 119.934 119.800 0.141 0.000 2.478 74 Q HA -0.187 4.153 4.340 -0.000 0.000 0.286 74 Q C -0.333 175.698 176.000 0.051 0.000 1.299 74 Q CA 0.645 56.489 55.803 0.068 0.000 0.826 74 Q CB -1.124 27.649 28.738 0.059 0.000 1.199 74 Q HN 0.610 nan 8.270 nan 0.000 0.451 75 K N -0.698 119.734 120.400 0.052 0.000 2.665 75 K HA 0.206 4.526 4.320 -0.000 0.000 0.194 75 K C 0.569 177.187 176.600 0.030 0.000 1.135 75 K CA 0.257 56.565 56.287 0.036 0.000 1.089 75 K CB 1.257 33.777 32.500 0.033 0.000 0.817 75 K HN 0.272 nan 8.250 nan 0.000 0.506 76 G N 0.347 109.165 108.800 0.029 0.000 2.634 76 G HA2 0.273 4.233 3.960 -0.000 0.000 0.255 76 G HA3 0.273 4.233 3.960 -0.000 0.000 0.255 76 G C 1.147 176.056 174.900 0.015 0.000 1.205 76 G CA 0.096 45.209 45.100 0.022 0.000 0.884 76 G HN 0.134 nan 8.290 nan 0.000 0.549 77 A N 0.109 122.937 122.820 0.012 0.000 2.009 77 A HA -0.069 4.251 4.320 -0.000 0.000 0.222 77 A C 2.458 180.046 177.584 0.008 0.000 1.175 77 A CA 2.440 54.483 52.037 0.009 0.000 0.651 77 A CB -0.832 18.172 19.000 0.007 0.000 0.815 77 A HN 1.240 nan 8.150 nan 0.000 0.459 78 G N -2.072 106.732 108.800 0.007 0.000 2.848 78 G HA2 0.182 4.142 3.960 -0.000 0.000 0.208 78 G HA3 0.182 4.142 3.960 -0.000 0.000 0.208 78 G C 1.107 176.011 174.900 0.006 0.000 1.152 78 G CA 0.977 46.080 45.100 0.005 0.000 0.789 78 G HN 0.486 nan 8.290 nan 0.000 0.531 79 S N -0.716 114.989 115.700 0.009 0.000 2.603 79 S HA 0.264 4.734 4.470 -0.000 0.000 0.232 79 S C 0.888 175.494 174.600 0.010 0.000 1.016 79 S CA -0.538 57.668 58.200 0.010 0.000 0.976 79 S CB 0.742 63.951 63.200 0.015 0.000 0.921 79 S HN 0.310 nan 8.310 nan 0.000 0.516 80 R N 0.920 121.426 120.500 0.010 0.000 2.457 80 R HA 0.466 4.806 4.340 -0.000 0.000 0.284 80 R C 0.473 176.777 176.300 0.007 0.000 1.024 80 R CA -0.261 55.844 56.100 0.009 0.000 1.025 80 R CB 0.685 30.990 30.300 0.009 0.000 1.063 80 R HN -0.121 nan 8.270 nan 0.000 0.493 81 K N 0.161 120.565 120.400 0.007 0.000 2.493 81 K HA 0.214 4.534 4.320 -0.000 0.000 0.201 81 K C 0.406 177.009 176.600 0.005 0.000 1.355 81 K CA 0.424 56.714 56.287 0.005 0.000 0.953 81 K CB 0.873 33.376 32.500 0.005 0.000 1.316 81 K HN 0.691 nan 8.250 nan 0.000 0.522 82 G N 0.800 109.603 108.800 0.005 0.000 2.451 82 G HA2 0.329 4.289 3.960 -0.000 0.000 0.303 82 G HA3 0.329 4.289 3.960 -0.000 0.000 0.303 82 G C -0.784 174.120 174.900 0.005 0.000 1.166 82 G CA -0.332 44.771 45.100 0.005 0.000 0.884 82 G HN 0.018 nan 8.290 nan 0.000 0.514 83 K N -0.008 120.395 120.400 0.004 0.000 2.286 83 K HA 0.359 4.679 4.320 -0.000 0.000 0.256 83 K C 1.539 178.143 176.600 0.006 0.000 0.999 83 K CA 0.690 56.980 56.287 0.004 0.000 0.908 83 K CB 0.661 33.163 32.500 0.003 0.000 0.981 83 K HN 0.406 nan 8.250 nan 0.000 0.500 84 A N 2.368 125.192 122.820 0.006 0.000 1.851 84 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 84 A C 2.068 179.657 177.584 0.009 0.000 1.195 84 A CA 2.223 54.264 52.037 0.008 0.000 0.622 84 A CB -1.600 17.405 19.000 0.008 0.000 0.831 84 A HN 0.881 nan 8.150 nan 0.000 0.444 85 G N -1.152 107.653 108.800 0.008 0.000 2.527 85 G HA2 0.040 4.000 3.960 -0.000 0.000 0.219 85 G HA3 0.040 4.000 3.960 -0.000 0.000 0.219 85 G C 1.426 176.332 174.900 0.010 0.000 1.117 85 G CA 1.443 46.548 45.100 0.009 0.000 0.759 85 G HN 0.851 nan 8.290 nan 0.000 0.556 86 A N 0.526 123.351 122.820 0.008 0.000 1.911 86 A HA 0.223 4.543 4.320 -0.000 0.000 0.212 86 A C 2.395 179.985 177.584 0.009 0.000 1.189 86 A CA 0.954 52.996 52.037 0.008 0.000 0.639 86 A CB -0.158 18.846 19.000 0.006 0.000 0.839 86 A HN 0.306 nan 8.150 nan 0.000 0.449 87 R N -1.035 119.471 120.500 0.010 0.000 2.115 87 R HA 0.009 4.349 4.340 -0.000 0.000 0.230 87 R C 0.800 177.107 176.300 0.012 0.000 1.111 87 R CA 1.199 57.305 56.100 0.010 0.000 0.976 87 R CB 0.043 30.348 30.300 0.010 0.000 0.870 87 R HN 0.623 nan 8.270 nan 0.000 0.445 88 Q N 0.606 120.415 119.800 0.014 0.000 2.269 88 Q HA 0.116 4.456 4.340 -0.000 0.000 0.263 88 Q C -1.523 174.490 176.000 0.022 0.000 0.983 88 Q CA -0.533 55.281 55.803 0.018 0.000 0.777 88 Q CB 1.342 30.091 28.738 0.019 0.000 1.273 88 Q HN -0.006 nan 8.270 nan 0.000 0.440 89 N N 2.302 121.017 118.700 0.025 0.000 2.406 89 N HA -0.044 4.696 4.740 -0.000 0.000 0.265 89 N C 0.869 176.405 175.510 0.044 0.000 1.203 89 N CA 0.766 53.834 53.050 0.030 0.000 0.945 89 N CB 1.089 39.593 38.487 0.029 0.000 1.165 89 N HN 0.813 nan 8.380 nan 0.000 0.485 90 S N 4.220 119.945 115.700 0.042 0.000 2.374 90 S HA -0.189 4.281 4.470 -0.000 0.000 0.227 90 S C 1.698 176.358 174.600 0.099 0.000 1.037 90 S CA 0.879 59.115 58.200 0.059 0.000 1.024 90 S CB -0.140 63.081 63.200 0.034 0.000 0.861 90 S HN 0.607 nan 8.310 nan 0.000 0.456 91 K N 1.172 121.621 120.400 0.082 0.000 2.057 91 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 91 K C 2.292 178.998 176.600 0.177 0.000 1.049 91 K CA 1.679 58.043 56.287 0.128 0.000 0.931 91 K CB -0.393 32.152 32.500 0.076 0.000 0.714 91 K HN 0.649 nan 8.250 nan 0.000 0.440 92 E N 0.384 120.647 120.200 0.106 0.000 2.110 92 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 92 E C 1.532 178.174 176.600 0.070 0.000 0.988 92 E CA 1.550 57.997 56.400 0.078 0.000 0.804 92 E CB -0.005 29.724 29.700 0.048 0.000 0.745 92 E HN 0.271 nan 8.360 nan 0.000 0.458 93 D N -0.332 120.120 120.400 0.086 0.000 2.149 93 D HA -0.167 4.473 4.640 -0.000 0.000 0.201 93 D C 1.576 177.927 176.300 0.084 0.000 0.972 93 D CA 0.967 55.008 54.000 0.068 0.000 0.835 93 D CB -0.275 40.569 40.800 0.072 0.000 0.966 93 D HN 0.388 nan 8.370 nan 0.000 0.476 94 W N 1.647 122.941 121.300 -0.011 0.000 2.402 94 W HA -0.091 4.569 4.660 -0.000 0.000 0.286 94 W C 1.284 177.794 176.519 -0.015 0.000 1.221 94 W CA 1.040 58.376 57.345 -0.015 0.000 1.257 94 W CB -0.126 29.322 29.460 -0.020 0.000 1.120 94 W HN 0.043 nan 8.180 nan 0.000 0.551 95 E N 0.436 120.559 120.200 -0.127 0.000 2.106 95 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 95 E C 2.400 178.853 176.600 -0.246 0.000 0.984 95 E CA 1.572 57.836 56.400 -0.227 0.000 0.806 95 E CB -0.432 29.264 29.700 -0.006 0.000 0.750 95 E HN 0.076 nan 8.360 nan 0.000 0.458 96 S N 0.668 116.281 115.700 -0.145 0.000 2.344 96 S HA -0.182 4.288 4.470 -0.000 0.000 0.217 96 S C 1.944 176.436 174.600 -0.180 0.000 1.033 96 S CA 1.162 59.290 58.200 -0.121 0.000 1.017 96 S CB -0.024 63.139 63.200 -0.062 0.000 0.941 96 S HN 0.134 nan 8.310 nan 0.000 0.430 97 R N 0.460 120.839 120.500 -0.201 0.000 2.113 97 R HA -0.089 4.251 4.340 -0.000 0.000 0.231 97 R C 2.306 178.401 176.300 -0.341 0.000 1.129 97 R CA 1.800 57.768 56.100 -0.220 0.000 0.915 97 R CB -0.855 29.346 30.300 -0.165 0.000 0.837 97 R HN 0.385 nan 8.270 nan 0.000 0.430 98 I N 1.378 121.554 120.570 -0.658 0.000 2.300 98 I HA -0.303 3.867 4.170 -0.000 0.000 0.252 98 I C 2.201 178.079 176.117 -0.398 0.000 1.119 98 I CA 1.627 62.497 61.300 -0.716 0.000 1.384 98 I CB -0.462 36.733 38.000 -1.341 0.000 1.062 98 I HN 0.225 nan 8.210 nan 0.000 0.426 99 R N -0.052 120.258 120.500 -0.316 0.000 2.073 99 R HA -0.082 4.258 4.340 -0.000 0.000 0.229 99 R C 2.342 178.571 176.300 -0.119 0.000 1.120 99 R CA 1.343 57.341 56.100 -0.170 0.000 0.967 99 R CB -0.321 29.904 30.300 -0.126 0.000 0.862 99 R HN 0.398 nan 8.270 nan 0.000 0.436 100 A N 1.316 124.059 122.820 -0.129 0.000 1.851 100 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 100 A C 2.053 179.591 177.584 -0.077 0.000 1.195 100 A CA 1.487 53.472 52.037 -0.086 0.000 0.622 100 A CB -0.614 18.336 19.000 -0.084 0.000 0.831 100 A HN 0.337 nan 8.150 nan 0.000 0.444 101 Q N -0.908 118.828 119.800 -0.107 0.000 2.181 101 Q HA -0.181 4.159 4.340 -0.000 0.000 0.205 101 Q C 2.287 178.253 176.000 -0.057 0.000 0.980 101 Q CA 1.625 57.374 55.803 -0.090 0.000 0.862 101 Q CB -0.180 28.503 28.738 -0.092 0.000 0.905 101 Q HN 0.612 nan 8.270 nan 0.000 0.429 102 R N -0.533 119.927 120.500 -0.066 0.000 2.153 102 R HA -0.012 4.328 4.340 -0.000 0.000 0.218 102 R C 2.170 178.535 176.300 0.108 0.000 1.072 102 R CA 1.286 57.405 56.100 0.032 0.000 0.990 102 R CB 0.035 30.340 30.300 0.007 0.000 0.889 102 R HN 0.163 nan 8.270 nan 0.000 0.452 103 T N 0.962 115.540 114.554 0.040 0.000 2.857 103 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 103 T C 1.602 176.329 174.700 0.044 0.000 1.048 103 T CA 1.202 63.328 62.100 0.042 0.000 1.139 103 T CB -0.023 68.849 68.868 0.007 0.000 0.874 103 T HN 0.047 nan 8.240 nan 0.000 0.455 104 K N 1.740 122.154 120.400 0.024 0.000 1.978 104 K HA 0.021 4.341 4.320 -0.000 0.000 0.214 104 K C 2.040 178.674 176.600 0.057 0.000 1.049 104 K CA 1.472 57.768 56.287 0.016 0.000 0.939 104 K CB -0.954 31.534 32.500 -0.019 0.000 0.721 104 K HN 0.283 nan 8.250 nan 0.000 0.441 105 L N 0.393 121.681 121.223 0.110 0.000 2.187 105 L HA -0.162 4.178 4.340 -0.000 0.000 0.213 105 L C 2.750 179.784 176.870 0.273 0.000 1.100 105 L CA 1.575 56.556 54.840 0.236 0.000 0.765 105 L CB -0.486 41.770 42.059 0.328 0.000 0.904 105 L HN 0.294 nan 8.230 nan 0.000 0.437 106 R N 0.516 121.143 120.500 0.210 0.000 2.115 106 R HA -0.142 4.198 4.340 -0.000 0.000 0.226 106 R C 2.032 178.314 176.300 -0.030 0.000 1.100 106 R CA 1.243 57.377 56.100 0.057 0.000 0.980 106 R CB 0.059 30.412 30.300 0.088 0.000 0.875 106 R HN 0.461 nan 8.270 nan 0.000 0.445 107 E N 0.591 120.794 120.200 0.005 0.000 2.028 107 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 107 E C 2.121 178.707 176.600 -0.023 0.000 0.984 107 E CA 1.139 57.530 56.400 -0.015 0.000 0.800 107 E CB -0.143 29.554 29.700 -0.004 0.000 0.758 107 E HN 0.302 nan 8.360 nan 0.000 0.448 108 L N 0.939 122.161 121.223 -0.002 0.000 2.129 108 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 108 L C 2.772 179.628 176.870 -0.024 0.000 1.087 108 L CA 1.175 56.015 54.840 -0.001 0.000 0.757 108 L CB -0.500 41.575 42.059 0.027 0.000 0.896 108 L HN 0.130 nan 8.230 nan 0.000 0.434 109 R N 0.412 120.871 120.500 -0.069 0.000 2.064 109 R HA -0.161 4.179 4.340 -0.000 0.000 0.228 109 R C 2.002 178.229 176.300 -0.122 0.000 1.144 109 R CA 1.978 57.988 56.100 -0.150 0.000 0.932 109 R CB -0.158 29.888 30.300 -0.423 0.000 0.833 109 R HN 0.336 nan 8.270 nan 0.000 0.429 110 D N 0.365 120.691 120.400 -0.124 0.000 2.123 110 D HA -0.236 4.404 4.640 -0.000 0.000 0.196 110 D C 1.641 177.907 176.300 -0.057 0.000 0.992 110 D CA 1.341 55.288 54.000 -0.088 0.000 0.833 110 D CB -0.385 40.369 40.800 -0.075 0.000 0.954 110 D HN 0.502 nan 8.370 nan 0.000 0.455 111 E N 0.312 120.484 120.200 -0.046 0.000 2.267 111 E HA -0.143 4.207 4.350 -0.000 0.000 0.197 111 E C 1.291 177.875 176.600 -0.027 0.000 0.998 111 E CA 1.162 57.543 56.400 -0.031 0.000 0.830 111 E CB -0.060 29.626 29.700 -0.023 0.000 0.751 111 E HN 0.346 nan 8.360 nan 0.000 0.491 112 G N -0.701 108.079 108.800 -0.032 0.000 2.234 112 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.235 112 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.235 112 G C 1.080 175.972 174.900 -0.014 0.000 0.997 112 G CA 0.593 45.678 45.100 -0.025 0.000 0.623 112 G HN 0.348 nan 8.290 nan 0.000 0.514 113 T N 0.658 115.206 114.554 -0.010 0.000 2.881 113 T HA 0.192 4.542 4.350 -0.000 0.000 0.270 113 T C 0.977 175.683 174.700 0.010 0.000 1.068 113 T CA 1.288 63.387 62.100 -0.001 0.000 1.131 113 T CB 0.020 68.888 68.868 -0.000 0.000 0.871 113 T HN 0.425 nan 8.240 nan 0.000 0.479 114 L N 1.353 122.586 121.223 0.016 0.000 2.385 114 L HA 0.431 4.771 4.340 -0.000 0.000 0.273 114 L C 0.124 177.016 176.870 0.037 0.000 0.990 114 L CA -0.990 53.877 54.840 0.045 0.000 0.821 114 L CB 2.057 44.172 42.059 0.094 0.000 1.279 114 L HN 0.023 nan 8.230 nan 0.000 0.412 115 S N -0.192 115.538 115.700 0.051 0.000 2.565 115 S HA 0.082 4.552 4.470 -0.000 0.000 0.276 115 S C 1.154 175.803 174.600 0.082 0.000 1.326 115 S CA -0.194 58.032 58.200 0.043 0.000 1.045 115 S CB 1.444 64.669 63.200 0.041 0.000 0.918 115 S HN 0.741 nan 8.310 nan 0.000 0.505 116 S N 1.881 117.613 115.700 0.052 0.000 2.547 116 S HA -0.170 4.300 4.470 -0.000 0.000 0.255 116 S C 1.501 176.196 174.600 0.160 0.000 0.977 116 S CA 1.020 59.279 58.200 0.098 0.000 0.960 116 S CB -1.073 62.147 63.200 0.033 0.000 0.746 116 S HN 1.075 nan 8.310 nan 0.000 0.532 117 S N 0.619 116.391 115.700 0.119 0.000 2.499 117 S HA 0.103 4.573 4.470 -0.000 0.000 0.225 117 S C 1.835 176.502 174.600 0.112 0.000 1.050 117 S CA -0.159 58.101 58.200 0.100 0.000 0.928 117 S CB -0.373 62.866 63.200 0.066 0.000 0.803 117 S HN 0.573 nan 8.310 nan 0.000 0.506 118 Q N 0.222 120.097 119.800 0.125 0.000 2.049 118 Q HA -0.041 4.299 4.340 -0.000 0.000 0.198 118 Q C 1.962 178.061 176.000 0.165 0.000 0.971 118 Q CA 1.561 57.440 55.803 0.126 0.000 0.833 118 Q CB -0.545 28.258 28.738 0.108 0.000 0.896 118 Q HN 0.701 nan 8.270 nan 0.000 0.434 119 Y N 2.093 122.433 120.300 0.066 0.000 2.053 119 Y HA -0.346 4.204 4.550 -0.000 0.000 0.277 119 Y C 2.478 178.452 175.900 0.123 0.000 1.159 119 Y CA 2.135 60.284 58.100 0.083 0.000 1.125 119 Y CB -0.246 38.240 38.460 0.043 0.000 0.969 119 Y HN -0.090 nan 8.280 nan 0.000 0.492 120 R N 1.180 121.668 120.500 -0.020 0.000 2.103 120 R HA -0.215 4.125 4.340 -0.000 0.000 0.242 120 R C 2.206 178.494 176.300 -0.020 0.000 1.142 120 R CA 2.185 58.219 56.100 -0.111 0.000 0.960 120 R CB -1.171 29.148 30.300 0.032 0.000 0.858 120 R HN 0.682 nan 8.270 nan 0.000 0.439 121 D N -0.488 119.943 120.400 0.051 0.000 2.097 121 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 121 D C 1.880 178.253 176.300 0.122 0.000 0.984 121 D CA 1.465 55.519 54.000 0.090 0.000 0.826 121 D CB 0.086 40.955 40.800 0.114 0.000 0.973 121 D HN 0.307 nan 8.370 nan 0.000 0.460 122 L N -0.125 121.182 121.223 0.140 0.000 2.046 122 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 122 L C 2.648 179.617 176.870 0.165 0.000 1.077 122 L CA 1.005 55.970 54.840 0.209 0.000 0.747 122 L CB -0.714 41.438 42.059 0.156 0.000 0.896 122 L HN 0.144 nan 8.230 nan 0.000 0.432 123 Y N 1.438 121.645 120.300 -0.155 0.000 2.053 123 Y HA -0.366 4.184 4.550 -0.000 0.000 0.277 123 Y C 2.333 178.196 175.900 -0.062 0.000 1.159 123 Y CA 2.121 60.098 58.100 -0.206 0.000 1.125 123 Y CB -0.217 37.927 38.460 -0.526 0.000 0.969 123 Y HN 0.216 nan 8.280 nan 0.000 0.492 124 D N -0.023 120.483 120.400 0.176 0.000 2.228 124 D HA -0.171 4.469 4.640 -0.000 0.000 0.203 124 D C 1.923 178.229 176.300 0.011 0.000 0.988 124 D CA 1.483 55.544 54.000 0.102 0.000 0.864 124 D CB -0.206 40.652 40.800 0.096 0.000 0.928 124 D HN 0.437 nan 8.370 nan 0.000 0.469 125 K N -0.000 120.409 120.400 0.015 0.000 2.228 125 K HA 0.098 4.418 4.320 -0.000 0.000 0.202 125 K C 1.993 178.478 176.600 -0.192 0.000 1.051 125 K CA 0.736 56.960 56.287 -0.104 0.000 0.960 125 K CB 0.162 32.593 32.500 -0.114 0.000 0.743 125 K HN 0.036 nan 8.250 nan 0.000 0.458 126 A N 1.032 123.856 122.820 0.006 0.000 1.855 126 A HA -0.019 4.301 4.320 -0.000 0.000 0.213 126 A C 2.374 179.957 177.584 -0.001 0.000 1.195 126 A CA 1.584 53.655 52.037 0.057 0.000 0.610 126 A CB -1.093 17.969 19.000 0.103 0.000 0.837 126 A HN 0.368 nan 8.150 nan 0.000 0.444 127 G N -0.600 108.148 108.800 -0.087 0.000 2.479 127 G HA2 0.043 4.003 3.960 -0.000 0.000 0.220 127 G HA3 0.043 4.003 3.960 -0.000 0.000 0.220 127 G C 1.202 176.166 174.900 0.107 0.000 1.115 127 G CA 1.136 46.251 45.100 0.026 0.000 0.757 127 G HN 0.796 nan 8.290 nan 0.000 0.560 128 G N -0.519 108.284 108.800 0.006 0.000 3.233 128 G HA2 0.403 4.363 3.960 -0.000 0.000 0.227 128 G HA3 0.403 4.363 3.960 -0.000 0.000 0.227 128 G C 1.076 175.939 174.900 -0.063 0.000 1.175 128 G CA 0.386 45.460 45.100 -0.044 0.000 0.781 128 G HN 1.248 nan 8.290 nan 0.000 0.542 129 G N 0.520 109.344 108.800 0.039 0.000 2.314 129 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.292 129 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.292 129 G C 0.744 175.561 174.900 -0.139 0.000 1.059 129 G CA 0.366 45.505 45.100 0.066 0.000 0.982 129 G HN 0.395 nan 8.290 nan 0.000 0.505 130 E N -1.173 118.792 120.200 -0.392 0.000 2.400 130 E HA 0.162 4.512 4.350 -0.000 0.000 0.195 130 E C 0.466 176.563 176.600 -0.840 0.000 1.012 130 E CA 0.502 56.483 56.400 -0.697 0.000 0.875 130 E CB 0.213 29.282 29.700 -1.053 0.000 0.859 130 E HN 0.637 nan 8.360 nan 0.000 0.498 131 F N 0.874 120.774 119.950 -0.083 0.000 2.477 131 F HA 0.266 4.793 4.527 -0.000 0.000 0.335 131 F C 1.095 176.876 175.800 -0.032 0.000 1.130 131 F CA -0.989 56.965 58.000 -0.077 0.000 0.948 131 F CB 1.480 40.424 39.000 -0.094 0.000 1.154 131 F HN -0.303 nan 8.300 nan 0.000 0.439 132 D N 0.937 121.419 120.400 0.137 0.000 2.218 132 D HA -0.075 4.565 4.640 -0.000 0.000 0.204 132 D C 0.737 177.083 176.300 0.077 0.000 0.976 132 D CA 1.254 55.308 54.000 0.090 0.000 0.853 132 D CB 0.202 41.041 40.800 0.065 0.000 0.939 132 D HN 0.498 nan 8.370 nan 0.000 0.481 133 S N -2.423 113.328 115.700 0.086 0.000 2.615 133 S HA 0.221 4.691 4.470 -0.000 0.000 0.268 133 S C 0.703 175.311 174.600 0.013 0.000 1.146 133 S CA -0.702 57.518 58.200 0.034 0.000 0.818 133 S CB 1.215 64.428 63.200 0.022 0.000 1.111 133 S HN -0.208 nan 8.310 nan 0.000 0.465 134 V N 1.630 121.531 119.914 -0.022 0.000 2.252 134 V HA -0.186 3.934 4.120 -0.000 0.000 0.249 134 V C 3.151 179.217 176.094 -0.046 0.000 1.056 134 V CA 2.909 65.178 62.300 -0.050 0.000 1.022 134 V CB -1.722 30.074 31.823 -0.045 0.000 0.641 134 V HN 1.079 nan 8.190 nan 0.000 0.445 135 A N -0.211 122.598 122.820 -0.018 0.000 1.917 135 A HA -0.364 3.956 4.320 -0.000 0.000 0.219 135 A C 2.039 179.626 177.584 0.005 0.000 1.182 135 A CA 2.539 54.571 52.037 -0.007 0.000 0.633 135 A CB -0.849 18.154 19.000 0.005 0.000 0.819 135 A HN 0.602 nan 8.150 nan 0.000 0.448 136 D N -1.059 119.358 120.400 0.029 0.000 2.144 136 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 136 D C 1.766 178.095 176.300 0.049 0.000 0.984 136 D CA 1.158 55.204 54.000 0.077 0.000 0.834 136 D CB -0.141 40.734 40.800 0.126 0.000 0.955 136 D HN 0.299 nan 8.370 nan 0.000 0.465 137 L N 1.009 122.169 121.223 -0.105 0.000 1.976 137 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 137 L C 1.902 178.637 176.870 -0.224 0.000 1.071 137 L CA 1.844 56.402 54.840 -0.470 0.000 0.746 137 L CB -0.764 40.970 42.059 -0.543 0.000 0.890 137 L HN 0.033 nan 8.230 nan 0.000 0.432 138 E N -0.577 119.552 120.200 -0.119 0.000 2.070 138 E HA -0.287 4.063 4.350 -0.000 0.000 0.197 138 E C 2.288 178.883 176.600 -0.009 0.000 1.004 138 E CA 1.640 58.006 56.400 -0.057 0.000 0.805 138 E CB -0.219 29.458 29.700 -0.037 0.000 0.744 138 E HN 0.466 nan 8.360 nan 0.000 0.451 139 R N -0.123 120.390 120.500 0.022 0.000 2.094 139 R HA -0.219 4.121 4.340 -0.000 0.000 0.239 139 R C 2.423 178.783 176.300 0.100 0.000 1.137 139 R CA 1.862 57.997 56.100 0.057 0.000 0.943 139 R CB -0.625 29.721 30.300 0.076 0.000 0.850 139 R HN 0.307 nan 8.270 nan 0.000 0.433 140 Y N 1.525 121.829 120.300 0.006 0.000 2.165 140 Y HA -0.202 4.348 4.550 -0.000 0.000 0.286 140 Y C 2.084 177.992 175.900 0.013 0.000 1.155 140 Y CA 1.464 59.596 58.100 0.052 0.000 1.164 140 Y CB -0.304 38.256 38.460 0.167 0.000 0.978 140 Y HN -0.015 nan 8.280 nan 0.000 0.513 141 I N 0.365 120.967 120.570 0.053 0.000 2.185 141 I HA -0.344 3.826 4.170 -0.000 0.000 0.246 141 I C 0.730 176.787 176.117 -0.100 0.000 1.088 141 I CA 1.717 62.989 61.300 -0.048 0.000 1.347 141 I CB -0.503 37.484 38.000 -0.021 0.000 1.041 141 I HN 0.227 nan 8.210 nan 0.000 0.415 142 D N 2.115 122.476 120.400 -0.065 0.000 2.841 142 D HA 0.349 4.989 4.640 -0.000 0.000 0.244 142 D C 0.704 176.953 176.300 -0.085 0.000 1.228 142 D CA 0.734 54.699 54.000 -0.059 0.000 0.872 142 D CB -0.504 40.279 40.800 -0.028 0.000 1.082 142 D HN 0.381 nan 8.370 nan 0.000 0.457 143 A N 0.000 122.724 122.820 -0.160 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.927 52.037 -0.183 0.000 0.836 143 A CB 0.000 18.937 19.000 -0.105 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486