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 2gtl_1_K DATA FIRST_RESID 3 DATA SEQUENCE HEHCcSEEDH RIVQKQWDIL WRDTESSKIK IGFGRLLLTK LAKDIPEVND DATA SEQUENCE LFKRVDIEHA EGPKFSAHAL RILNGLDLAI NLLDDPPALD AALDHLAHQH DATA SEQUENCE EVREGVQKAH FKKFGEILAT GLPQVLDDYD ALAWKScLKG ILTKISSRL 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.315 175.328 -0.022 0.000 0.993 3 H CA 0.000 56.058 56.048 0.017 0.000 1.023 3 H CB 0.000 29.765 29.762 0.005 0.000 1.292 4 E N -0.122 120.022 120.200 -0.092 0.000 2.526 4 E HA 0.094 4.444 4.350 0.000 0.000 0.208 4 E C 0.262 176.712 176.600 -0.249 0.000 0.997 4 E CA -0.082 56.213 56.400 -0.175 0.000 0.961 4 E CB 0.085 29.646 29.700 -0.232 0.000 1.030 4 E HN 0.725 nan 8.360 nan 0.000 0.483 5 H N -0.022 119.046 119.070 -0.003 0.000 2.529 5 H HA 0.228 4.784 4.556 0.000 0.000 0.277 5 H C -0.241 175.082 175.328 -0.008 0.000 1.004 5 H CA -0.392 55.651 56.048 -0.008 0.000 1.167 5 H CB 0.200 29.957 29.762 -0.009 0.000 1.445 5 H HN 0.164 nan 8.280 nan 0.000 0.554 6 C N 1.117 120.461 119.300 0.074 0.000 2.415 6 C HA 0.161 4.621 4.460 0.000 0.000 0.369 6 C C 1.113 176.123 174.990 0.033 0.000 1.279 6 C CA -0.271 58.777 59.018 0.050 0.000 1.886 6 C CB -1.006 26.757 27.740 0.038 0.000 2.468 6 C HN 0.855 nan 8.230 nan 0.000 0.553 7 c N 5.388 124.003 118.600 0.025 0.000 3.442 7 c HA -0.093 4.477 4.570 0.000 0.000 0.288 7 c C 0.915 175.033 174.090 0.048 0.000 1.238 7 c CA 0.767 57.109 56.329 0.023 0.000 2.320 7 c CB -2.662 39.864 42.510 0.026 0.000 1.459 7 c HN 1.151 nan 8.230 nan 0.000 0.544 8 S N 2.082 117.779 115.700 -0.005 0.000 2.661 8 S HA 0.456 4.926 4.470 0.000 0.000 0.265 8 S C 1.225 175.695 174.600 -0.217 0.000 1.225 8 S CA 0.243 58.421 58.200 -0.037 0.000 0.986 8 S CB 0.810 63.996 63.200 -0.024 0.000 1.008 8 S HN 0.687 nan 8.310 nan 0.000 0.565 9 E N 0.861 120.912 120.200 -0.248 0.000 2.049 9 E HA -0.190 4.160 4.350 0.000 0.000 0.198 9 E C 2.014 178.243 176.600 -0.618 0.000 1.007 9 E CA 1.590 57.668 56.400 -0.536 0.000 0.809 9 E CB -0.360 29.224 29.700 -0.193 0.000 0.749 9 E HN 0.666 nan 8.360 nan 0.000 0.450 10 E N 0.821 120.841 120.200 -0.300 0.000 2.058 10 E HA -0.176 4.174 4.350 0.000 0.000 0.194 10 E C 1.839 178.291 176.600 -0.247 0.000 0.997 10 E CA 0.847 57.114 56.400 -0.221 0.000 0.801 10 E CB -0.331 29.295 29.700 -0.124 0.000 0.746 10 E HN 0.230 nan 8.360 nan 0.000 0.450 11 D N 0.230 120.498 120.400 -0.220 0.000 2.205 11 D HA -0.204 4.436 4.640 0.000 0.000 0.190 11 D C 1.940 178.117 176.300 -0.205 0.000 1.002 11 D CA 1.830 55.725 54.000 -0.175 0.000 0.848 11 D CB -0.727 40.006 40.800 -0.111 0.000 0.975 11 D HN 0.548 nan 8.370 nan 0.000 0.449 12 H N 0.130 119.110 119.070 -0.149 0.000 2.423 12 H HA 0.057 4.613 4.556 0.000 0.000 0.297 12 H C 2.168 177.398 175.328 -0.164 0.000 1.075 12 H CA 1.032 56.962 56.048 -0.198 0.000 1.342 12 H CB -0.215 29.451 29.762 -0.160 0.000 1.395 12 H HN 0.068 nan 8.280 nan 0.000 0.530 13 R N 0.757 121.119 120.500 -0.230 0.000 2.117 13 R HA -0.123 4.217 4.340 0.000 0.000 0.243 13 R C 2.121 178.388 176.300 -0.056 0.000 1.143 13 R CA 1.440 57.503 56.100 -0.061 0.000 0.968 13 R CB 0.019 30.238 30.300 -0.136 0.000 0.863 13 R HN 0.268 nan 8.270 nan 0.000 0.444 14 I N 0.288 120.790 120.570 -0.112 0.000 2.133 14 I HA -0.224 3.946 4.170 0.000 0.000 0.238 14 I C 2.484 178.527 176.117 -0.124 0.000 1.074 14 I CA 1.000 62.245 61.300 -0.092 0.000 1.342 14 I CB -1.184 36.752 38.000 -0.106 0.000 1.053 14 I HN 0.041 nan 8.210 nan 0.000 0.404 15 V N 1.009 120.731 119.914 -0.321 0.000 2.231 15 V HA -0.364 3.756 4.120 0.000 0.000 0.250 15 V C 2.632 178.570 176.094 -0.261 0.000 1.058 15 V CA 2.030 63.926 62.300 -0.675 0.000 1.022 15 V CB -0.970 30.249 31.823 -1.006 0.000 0.640 15 V HN 0.486 nan 8.190 nan 0.000 0.445 16 Q N -0.476 119.247 119.800 -0.129 0.000 2.077 16 Q HA -0.315 4.025 4.340 0.000 0.000 0.206 16 Q C 2.463 178.529 176.000 0.111 0.000 0.989 16 Q CA 2.240 58.064 55.803 0.035 0.000 0.853 16 Q CB -0.331 28.439 28.738 0.053 0.000 0.907 16 Q HN 0.606 nan 8.270 nan 0.000 0.418 17 K N 0.712 121.151 120.400 0.065 0.000 2.032 17 K HA -0.223 4.097 4.320 0.000 0.000 0.209 17 K C 2.017 178.676 176.600 0.097 0.000 1.048 17 K CA 1.619 57.947 56.287 0.067 0.000 0.927 17 K CB 0.037 32.561 32.500 0.040 0.000 0.712 17 K HN 0.263 nan 8.250 nan 0.000 0.441 18 Q N -0.672 119.228 119.800 0.168 0.000 2.167 18 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 18 Q C 1.835 178.007 176.000 0.288 0.000 0.970 18 Q CA 1.234 57.191 55.803 0.257 0.000 0.855 18 Q CB -0.192 28.825 28.738 0.466 0.000 0.911 18 Q HN 0.562 nan 8.270 nan 0.000 0.438 19 W N 1.680 123.083 121.300 0.171 0.000 2.595 19 W HA -0.134 4.526 4.660 -0.000 0.000 0.257 19 W C 0.070 176.409 176.519 -0.300 0.000 1.267 19 W CA 1.134 58.514 57.345 0.058 0.000 1.300 19 W CB 0.230 29.808 29.460 0.196 0.000 1.120 19 W HN 0.200 nan 8.180 nan 0.000 0.618 20 D N 0.579 120.891 120.400 -0.148 0.000 2.289 20 D HA -0.088 4.552 4.640 0.000 0.000 0.207 20 D C 2.171 178.255 176.300 -0.361 0.000 0.966 20 D CA 1.005 54.830 54.000 -0.292 0.000 0.868 20 D CB -0.217 40.558 40.800 -0.041 0.000 0.943 20 D HN 0.079 nan 8.370 nan 0.000 0.514 21 I N 0.438 120.843 120.570 -0.275 0.000 2.399 21 I HA -0.280 3.890 4.170 0.000 0.000 0.254 21 I C 1.992 177.888 176.117 -0.367 0.000 1.146 21 I CA 0.720 61.879 61.300 -0.234 0.000 1.412 21 I CB -0.210 37.691 38.000 -0.165 0.000 1.076 21 I HN 0.158 nan 8.210 nan 0.000 0.432 22 L N -0.505 120.285 121.223 -0.722 0.000 2.005 22 L HA -0.137 4.203 4.340 0.000 0.000 0.207 22 L C 1.472 178.082 176.870 -0.432 0.000 1.072 22 L CA 1.515 55.788 54.840 -0.945 0.000 0.744 22 L CB -0.398 40.380 42.059 -2.135 0.000 0.895 22 L HN 0.365 nan 8.230 nan 0.000 0.433 23 W N -0.007 121.138 121.300 -0.258 0.000 3.430 23 W HA 0.118 4.778 4.660 -0.000 0.000 0.383 23 W C 1.827 178.284 176.519 -0.103 0.000 1.129 23 W CA -0.960 56.282 57.345 -0.171 0.000 1.805 23 W CB -0.234 29.133 29.460 -0.155 0.000 0.966 23 W HN 0.046 nan 8.180 nan 0.000 0.797 24 R N 1.103 121.646 120.500 0.073 0.000 2.090 24 R HA -0.069 4.271 4.340 0.000 0.000 0.228 24 R C 0.502 176.831 176.300 0.048 0.000 1.110 24 R CA 0.964 57.086 56.100 0.037 0.000 0.973 24 R CB -0.441 29.852 30.300 -0.013 0.000 0.869 24 R HN 0.288 nan 8.270 nan 0.000 0.440 25 D N -0.214 120.219 120.400 0.055 0.000 2.175 25 D HA -0.011 4.629 4.640 0.000 0.000 0.248 25 D C 0.927 177.251 176.300 0.040 0.000 1.047 25 D CA -0.287 53.735 54.000 0.037 0.000 0.883 25 D CB 1.324 42.138 40.800 0.023 0.000 1.180 25 D HN -0.051 nan 8.370 nan 0.000 0.438 26 T N -1.096 113.468 114.554 0.018 0.000 2.869 26 T HA -0.196 4.154 4.350 0.000 0.000 0.270 26 T C 0.743 175.433 174.700 -0.015 0.000 1.082 26 T CA 0.792 62.892 62.100 0.001 0.000 1.123 26 T CB -0.291 68.576 68.868 -0.003 0.000 0.856 26 T HN 0.387 nan 8.240 nan 0.000 0.499 27 E N 2.175 122.370 120.200 -0.007 0.000 2.545 27 E HA 0.151 4.501 4.350 0.000 0.000 0.271 27 E C 1.766 178.345 176.600 -0.035 0.000 1.508 27 E CA 0.253 56.642 56.400 -0.019 0.000 1.774 27 E CB -0.090 29.606 29.700 -0.006 0.000 1.460 27 E HN 0.833 nan 8.360 nan 0.000 0.449 28 S N -0.208 115.444 115.700 -0.080 0.000 2.370 28 S HA -0.256 4.214 4.470 0.000 0.000 0.226 28 S C 2.126 176.598 174.600 -0.213 0.000 1.033 28 S CA 1.554 59.636 58.200 -0.197 0.000 1.011 28 S CB -0.327 62.647 63.200 -0.377 0.000 0.852 28 S HN 0.365 nan 8.310 nan 0.000 0.457 29 S N 2.840 118.447 115.700 -0.155 0.000 2.359 29 S HA -0.233 4.237 4.470 0.000 0.000 0.222 29 S C 1.865 176.423 174.600 -0.070 0.000 1.038 29 S CA 1.592 59.721 58.200 -0.118 0.000 1.051 29 S CB -0.839 62.312 63.200 -0.082 0.000 0.944 29 S HN 0.464 nan 8.310 nan 0.000 0.433 30 K N 1.407 121.784 120.400 -0.039 0.000 2.074 30 K HA 0.021 4.341 4.320 0.000 0.000 0.209 30 K C 1.869 178.479 176.600 0.018 0.000 1.048 30 K CA 1.750 58.033 56.287 -0.006 0.000 0.926 30 K CB -0.749 31.752 32.500 0.002 0.000 0.713 30 K HN 0.639 nan 8.250 nan 0.000 0.444 31 I N 0.098 120.679 120.570 0.020 0.000 2.130 31 I HA -0.285 3.885 4.170 0.000 0.000 0.232 31 I C 2.131 178.315 176.117 0.112 0.000 1.064 31 I CA 1.222 62.571 61.300 0.082 0.000 1.338 31 I CB -0.345 37.745 38.000 0.149 0.000 1.084 31 I HN 0.115 nan 8.210 nan 0.000 0.404 32 K N 0.827 121.231 120.400 0.006 0.000 2.097 32 K HA -0.256 4.064 4.320 0.000 0.000 0.214 32 K C 1.978 178.627 176.600 0.083 0.000 1.052 32 K CA 1.911 58.215 56.287 0.030 0.000 0.932 32 K CB -0.431 31.958 32.500 -0.185 0.000 0.716 32 K HN 0.307 nan 8.250 nan 0.000 0.455 33 I N 0.239 120.815 120.570 0.010 0.000 2.058 33 I HA -0.250 3.920 4.170 0.000 0.000 0.235 33 I C 2.595 178.738 176.117 0.044 0.000 1.053 33 I CA 1.629 62.924 61.300 -0.008 0.000 1.313 33 I CB -1.013 36.975 38.000 -0.020 0.000 1.039 33 I HN 0.364 nan 8.210 nan 0.000 0.396 34 G N 0.599 109.446 108.800 0.078 0.000 2.556 34 G HA2 -0.355 3.605 3.960 0.000 0.000 0.220 34 G HA3 -0.355 3.605 3.960 0.000 0.000 0.220 34 G C 1.616 176.609 174.900 0.156 0.000 1.156 34 G CA 1.101 46.265 45.100 0.106 0.000 0.766 34 G HN 0.295 nan 8.290 nan 0.000 0.583 35 F N 2.267 122.243 119.950 0.043 0.000 2.075 35 F HA 0.062 4.589 4.527 0.000 0.000 0.297 35 F C 2.704 178.546 175.800 0.069 0.000 1.113 35 F CA 1.656 59.692 58.000 0.060 0.000 1.218 35 F CB -0.721 38.339 39.000 0.100 0.000 0.984 35 F HN 0.123 nan 8.300 nan 0.000 0.472 36 G N 0.347 109.192 108.800 0.075 0.000 2.422 36 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 36 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 36 G C 1.930 176.779 174.900 -0.086 0.000 1.146 36 G CA 0.743 45.818 45.100 -0.043 0.000 0.769 36 G HN 0.304 nan 8.290 nan 0.000 0.547 37 R N 0.308 120.780 120.500 -0.046 0.000 2.082 37 R HA -0.017 4.323 4.340 0.000 0.000 0.234 37 R C 2.541 178.897 176.300 0.094 0.000 1.136 37 R CA 1.653 57.788 56.100 0.058 0.000 0.935 37 R CB -0.786 29.579 30.300 0.108 0.000 0.842 37 R HN 0.414 nan 8.270 nan 0.000 0.430 38 L N 1.171 122.402 121.223 0.013 0.000 2.013 38 L HA -0.218 4.122 4.340 0.000 0.000 0.212 38 L C 2.496 179.319 176.870 -0.078 0.000 1.073 38 L CA 1.505 56.329 54.840 -0.027 0.000 0.753 38 L CB -0.379 41.645 42.059 -0.058 0.000 0.890 38 L HN 0.294 nan 8.230 nan 0.000 0.432 39 L N -0.489 120.610 121.223 -0.207 0.000 2.013 39 L HA -0.301 4.039 4.340 0.000 0.000 0.212 39 L C 2.601 179.511 176.870 0.067 0.000 1.073 39 L CA 1.639 56.360 54.840 -0.199 0.000 0.753 39 L CB -0.590 41.284 42.059 -0.309 0.000 0.890 39 L HN 0.382 nan 8.230 nan 0.000 0.432 40 L N -1.256 120.070 121.223 0.171 0.000 2.056 40 L HA -0.173 4.167 4.340 0.000 0.000 0.207 40 L C 2.630 179.652 176.870 0.255 0.000 1.078 40 L CA 1.324 56.343 54.840 0.298 0.000 0.749 40 L CB -0.870 41.358 42.059 0.282 0.000 0.901 40 L HN 0.266 nan 8.230 nan 0.000 0.433 41 T N -0.291 114.376 114.554 0.188 0.000 2.580 41 T HA -0.273 4.077 4.350 0.000 0.000 0.265 41 T C 1.877 176.623 174.700 0.077 0.000 1.063 41 T CA 1.849 64.015 62.100 0.111 0.000 1.170 41 T CB -0.217 68.695 68.868 0.074 0.000 0.863 41 T HN 0.052 nan 8.240 nan 0.000 0.418 42 K N 0.963 121.390 120.400 0.046 0.000 2.362 42 K HA -0.040 4.280 4.320 0.000 0.000 0.202 42 K C 1.817 178.445 176.600 0.046 0.000 1.045 42 K CA 0.712 57.011 56.287 0.019 0.000 0.936 42 K CB -0.568 31.915 32.500 -0.029 0.000 0.747 42 K HN 0.268 nan 8.250 nan 0.000 0.467 43 L N -0.399 120.885 121.223 0.102 0.000 2.084 43 L HA 0.220 4.560 4.340 0.000 0.000 0.202 43 L C 2.023 178.950 176.870 0.095 0.000 1.074 43 L CA 1.852 56.772 54.840 0.134 0.000 0.757 43 L CB -1.026 41.182 42.059 0.249 0.000 0.918 43 L HN 0.122 nan 8.230 nan 0.000 0.444 44 A N -0.433 122.450 122.820 0.105 0.000 2.024 44 A HA -0.257 4.063 4.320 0.000 0.000 0.220 44 A C 2.297 179.904 177.584 0.038 0.000 1.164 44 A CA 1.916 53.989 52.037 0.061 0.000 0.643 44 A CB -0.599 18.444 19.000 0.071 0.000 0.806 44 A HN 0.492 nan 8.150 nan 0.000 0.451 45 K N 0.202 120.626 120.400 0.039 0.000 2.001 45 K HA -0.147 4.173 4.320 0.000 0.000 0.208 45 K C 1.094 177.710 176.600 0.027 0.000 1.048 45 K CA 1.968 58.270 56.287 0.024 0.000 0.932 45 K CB -0.230 32.281 32.500 0.019 0.000 0.715 45 K HN 0.324 nan 8.250 nan 0.000 0.437 46 D N -0.519 119.903 120.400 0.037 0.000 2.277 46 D HA 0.091 4.731 4.640 0.000 0.000 0.208 46 D C -0.091 176.241 176.300 0.054 0.000 0.962 46 D CA 0.851 54.876 54.000 0.042 0.000 0.865 46 D CB 0.432 41.259 40.800 0.045 0.000 0.939 46 D HN 0.233 nan 8.370 nan 0.000 0.510 47 I N 1.429 122.035 120.570 0.059 0.000 2.576 47 I HA 0.086 4.256 4.170 0.000 0.000 0.279 47 I C -1.889 174.252 176.117 0.040 0.000 1.114 47 I CA -1.439 59.905 61.300 0.073 0.000 1.076 47 I CB 3.038 41.121 38.000 0.138 0.000 1.212 47 I HN -0.268 nan 8.210 nan 0.000 0.472 48 P HA -0.192 nan 4.420 nan 0.000 0.218 48 P C 1.003 178.302 177.300 -0.001 0.000 1.149 48 P CA 1.350 64.456 63.100 0.011 0.000 0.817 48 P CB 0.123 31.830 31.700 0.012 0.000 0.785 49 E N 0.095 120.311 120.200 0.027 0.000 2.448 49 E HA -0.088 4.262 4.350 0.000 0.000 0.203 49 E C 1.545 178.124 176.600 -0.034 0.000 1.046 49 E CA 0.584 57.002 56.400 0.029 0.000 0.871 49 E CB -0.866 28.888 29.700 0.090 0.000 0.790 49 E HN 0.088 nan 8.360 nan 0.000 0.545 50 V N 1.603 121.451 119.914 -0.110 0.000 2.379 50 V HA -0.208 3.912 4.120 0.000 0.000 0.243 50 V C 2.182 178.148 176.094 -0.214 0.000 1.035 50 V CA 1.449 63.572 62.300 -0.295 0.000 1.035 50 V CB -0.631 31.004 31.823 -0.313 0.000 0.673 50 V HN 0.387 nan 8.190 nan 0.000 0.457 51 N N 0.675 119.328 118.700 -0.078 0.000 2.182 51 N HA -0.237 4.503 4.740 0.000 0.000 0.192 51 N C 1.419 176.908 175.510 -0.035 0.000 1.007 51 N CA 1.980 55.015 53.050 -0.025 0.000 0.873 51 N CB -0.204 38.271 38.487 -0.020 0.000 0.998 51 N HN 0.492 nan 8.380 nan 0.000 0.436 52 D N 0.213 120.578 120.400 -0.058 0.000 2.234 52 D HA 0.010 4.650 4.640 0.000 0.000 0.205 52 D C 2.129 178.389 176.300 -0.067 0.000 0.962 52 D CA 0.251 54.224 54.000 -0.046 0.000 0.855 52 D CB -0.065 40.715 40.800 -0.034 0.000 0.951 52 D HN 0.296 nan 8.370 nan 0.000 0.500 53 L N -0.796 120.335 121.223 -0.154 0.000 2.072 53 L HA -0.005 4.335 4.340 0.000 0.000 0.205 53 L C 1.794 178.589 176.870 -0.125 0.000 1.079 53 L CA 0.820 55.531 54.840 -0.215 0.000 0.752 53 L CB -0.370 41.429 42.059 -0.434 0.000 0.906 53 L HN -0.033 nan 8.230 nan 0.000 0.436 54 F N 0.082 119.988 119.950 -0.074 0.000 2.731 54 F HA 0.007 4.534 4.527 -0.000 0.000 0.304 54 F C 2.268 178.007 175.800 -0.100 0.000 1.133 54 F CA -0.176 57.763 58.000 -0.103 0.000 1.380 54 F CB -0.013 38.951 39.000 -0.059 0.000 1.079 54 F HN 0.031 nan 8.300 nan 0.000 0.550 55 K N 1.052 121.498 120.400 0.077 0.000 2.057 55 K HA -0.212 4.108 4.320 0.000 0.000 0.207 55 K C 2.480 179.095 176.600 0.024 0.000 1.049 55 K CA 0.964 57.267 56.287 0.027 0.000 0.931 55 K CB -0.093 32.410 32.500 0.005 0.000 0.714 55 K HN 0.026 nan 8.250 nan 0.000 0.440 56 R N 1.120 121.637 120.500 0.028 0.000 2.139 56 R HA -0.113 4.227 4.340 0.000 0.000 0.243 56 R C 1.490 177.799 176.300 0.016 0.000 1.145 56 R CA 1.805 57.916 56.100 0.018 0.000 0.976 56 R CB -0.348 29.963 30.300 0.018 0.000 0.866 56 R HN 0.305 nan 8.270 nan 0.000 0.449 57 V N -1.345 118.580 119.914 0.019 0.000 3.249 57 V HA 0.191 4.311 4.120 0.000 0.000 0.338 57 V C -0.225 175.918 176.094 0.081 0.000 1.363 57 V CA 0.361 62.678 62.300 0.029 0.000 1.205 57 V CB -0.394 31.386 31.823 -0.073 0.000 1.164 57 V HN 0.262 nan 8.190 nan 0.000 0.458 58 D N 0.119 120.534 120.400 0.026 0.000 2.697 58 D HA -0.292 4.348 4.640 0.000 0.000 0.238 58 D C 0.599 176.850 176.300 -0.083 0.000 1.152 58 D CA 1.049 55.048 54.000 -0.000 0.000 0.666 58 D CB -1.222 39.573 40.800 -0.009 0.000 1.037 58 D HN 0.677 nan 8.370 nan 0.000 0.423 59 I N -0.274 120.159 120.570 -0.228 0.000 2.756 59 I HA -0.170 4.000 4.170 0.000 0.000 0.262 59 I C 1.981 177.812 176.117 -0.477 0.000 1.225 59 I CA 1.277 62.129 61.300 -0.746 0.000 1.472 59 I CB -0.019 37.690 38.000 -0.485 0.000 1.094 59 I HN 0.372 nan 8.210 nan 0.000 0.454 60 E N 0.208 120.308 120.200 -0.167 0.000 2.160 60 E HA -0.252 4.098 4.350 0.000 0.000 0.195 60 E C 0.045 176.587 176.600 -0.096 0.000 0.991 60 E CA 1.102 57.456 56.400 -0.076 0.000 0.810 60 E CB 0.028 29.763 29.700 0.059 0.000 0.742 60 E HN 0.580 nan 8.360 nan 0.000 0.466 61 H N -0.889 118.087 119.070 -0.156 0.000 2.680 61 H HA 0.336 4.892 4.556 0.000 0.000 0.260 61 H C 0.554 175.837 175.328 -0.074 0.000 1.328 61 H CA 0.193 56.192 56.048 -0.083 0.000 1.269 61 H CB 1.182 30.930 29.762 -0.025 0.000 1.446 61 H HN 0.196 nan 8.280 nan 0.000 0.527 62 A N 2.700 125.497 122.820 -0.039 0.000 1.903 62 A HA -0.246 4.074 4.320 0.000 0.000 0.219 62 A C 2.167 179.914 177.584 0.272 0.000 1.191 62 A CA 2.027 54.113 52.037 0.081 0.000 0.638 62 A CB -0.069 18.962 19.000 0.051 0.000 0.823 62 A HN 0.726 nan 8.150 nan 0.000 0.451 63 E N 0.647 120.945 120.200 0.163 0.000 2.481 63 E HA 0.097 4.447 4.350 0.000 0.000 0.195 63 E C 0.945 177.635 176.600 0.151 0.000 1.047 63 E CA 0.486 56.972 56.400 0.143 0.000 0.867 63 E CB -1.090 28.665 29.700 0.091 0.000 0.858 63 E HN 0.386 nan 8.360 nan 0.000 0.513 64 G N 3.851 112.768 108.800 0.195 0.000 2.343 64 G HA2 0.119 4.079 3.960 0.000 0.000 0.254 64 G HA3 0.119 4.079 3.960 0.000 0.000 0.254 64 G C -1.261 173.716 174.900 0.129 0.000 1.277 64 G CA -0.775 44.416 45.100 0.150 0.000 0.909 64 G HN 0.003 nan 8.290 nan 0.000 0.502 65 P HA -0.240 nan 4.420 nan 0.000 0.217 65 P C 1.660 178.999 177.300 0.065 0.000 1.158 65 P CA 1.129 64.260 63.100 0.053 0.000 0.887 65 P CB 0.253 31.969 31.700 0.026 0.000 0.792 66 K N -1.047 119.393 120.400 0.066 0.000 2.077 66 K HA -0.193 4.127 4.320 0.000 0.000 0.213 66 K C 2.149 178.837 176.600 0.147 0.000 1.051 66 K CA 1.444 57.778 56.287 0.078 0.000 0.929 66 K CB -1.174 31.357 32.500 0.052 0.000 0.715 66 K HN 0.213 nan 8.250 nan 0.000 0.451 67 F N 1.521 121.475 119.950 0.006 0.000 2.187 67 F HA -0.059 4.468 4.527 0.000 0.000 0.295 67 F C 2.424 178.249 175.800 0.041 0.000 1.091 67 F CA 0.930 58.939 58.000 0.015 0.000 1.308 67 F CB -0.409 38.594 39.000 0.005 0.000 1.030 67 F HN -0.081 nan 8.300 nan 0.000 0.487 68 S N 0.574 116.301 115.700 0.045 0.000 2.380 68 S HA -0.279 4.191 4.470 0.000 0.000 0.229 68 S C 2.322 176.851 174.600 -0.118 0.000 1.043 68 S CA 1.302 59.461 58.200 -0.067 0.000 1.038 68 S CB -0.949 62.258 63.200 0.012 0.000 0.872 68 S HN 0.526 nan 8.310 nan 0.000 0.456 69 A N 1.196 123.983 122.820 -0.055 0.000 1.851 69 A HA -0.215 4.105 4.320 0.000 0.000 0.216 69 A C 1.857 179.381 177.584 -0.100 0.000 1.195 69 A CA 2.310 54.314 52.037 -0.054 0.000 0.622 69 A CB -1.286 17.709 19.000 -0.008 0.000 0.831 69 A HN 0.650 nan 8.150 nan 0.000 0.444 70 H N 0.149 119.096 119.070 -0.205 0.000 2.289 70 H HA -0.116 4.440 4.556 0.000 0.000 0.294 70 H C 2.186 177.292 175.328 -0.370 0.000 1.095 70 H CA 2.526 58.409 56.048 -0.274 0.000 1.256 70 H CB -0.498 29.064 29.762 -0.333 0.000 1.359 70 H HN 0.406 nan 8.280 nan 0.000 0.487 71 A N 0.792 123.260 122.820 -0.587 0.000 1.940 71 A HA -0.235 4.085 4.320 0.000 0.000 0.221 71 A C 2.664 180.048 177.584 -0.333 0.000 1.190 71 A CA 2.093 53.803 52.037 -0.546 0.000 0.647 71 A CB -1.126 17.603 19.000 -0.452 0.000 0.821 71 A HN 0.507 nan 8.150 nan 0.000 0.457 72 L N -1.988 119.089 121.223 -0.243 0.000 1.961 72 L HA -0.203 4.137 4.340 0.000 0.000 0.210 72 L C 2.781 179.558 176.870 -0.155 0.000 1.072 72 L CA 1.831 56.578 54.840 -0.156 0.000 0.749 72 L CB -0.649 41.337 42.059 -0.122 0.000 0.889 72 L HN 0.306 nan 8.230 nan 0.000 0.432 73 R N -0.033 120.361 120.500 -0.176 0.000 2.159 73 R HA -0.274 4.066 4.340 0.000 0.000 0.249 73 R C 2.205 178.417 176.300 -0.146 0.000 1.136 73 R CA 2.415 58.431 56.100 -0.141 0.000 0.951 73 R CB -0.722 29.497 30.300 -0.135 0.000 0.876 73 R HN 0.421 nan 8.270 nan 0.000 0.440 74 I N -0.169 120.226 120.570 -0.292 0.000 2.110 74 I HA -0.265 3.905 4.170 0.000 0.000 0.236 74 I C 1.988 178.081 176.117 -0.041 0.000 1.068 74 I CA 1.433 62.612 61.300 -0.202 0.000 1.333 74 I CB -0.259 37.530 38.000 -0.351 0.000 1.054 74 I HN 0.228 nan 8.210 nan 0.000 0.402 75 L N 1.517 122.732 121.223 -0.014 0.000 2.051 75 L HA -0.311 4.029 4.340 0.000 0.000 0.214 75 L C 2.128 179.124 176.870 0.210 0.000 1.076 75 L CA 2.542 57.486 54.840 0.173 0.000 0.758 75 L CB -1.710 40.458 42.059 0.182 0.000 0.890 75 L HN 0.471 nan 8.230 nan 0.000 0.433 76 N N -0.414 118.339 118.700 0.088 0.000 2.331 76 N HA -0.092 4.648 4.740 0.000 0.000 0.180 76 N C 1.819 177.390 175.510 0.102 0.000 1.019 76 N CA 1.158 54.260 53.050 0.087 0.000 0.881 76 N CB -0.130 38.358 38.487 0.002 0.000 0.972 76 N HN 0.406 nan 8.380 nan 0.000 0.435 77 G N 0.281 109.126 108.800 0.075 0.000 2.394 77 G HA2 -0.183 3.777 3.960 0.000 0.000 0.215 77 G HA3 -0.183 3.777 3.960 0.000 0.000 0.215 77 G C 1.371 176.321 174.900 0.084 0.000 1.165 77 G CA 0.620 45.766 45.100 0.077 0.000 0.784 77 G HN 0.326 nan 8.290 nan 0.000 0.535 78 L N 1.094 122.377 121.223 0.101 0.000 2.079 78 L HA -0.069 4.271 4.340 0.000 0.000 0.210 78 L C 2.147 179.022 176.870 0.009 0.000 1.081 78 L CA 2.493 57.368 54.840 0.059 0.000 0.752 78 L CB -0.583 41.540 42.059 0.106 0.000 0.896 78 L HN 0.209 nan 8.230 nan 0.000 0.433 79 D N -0.664 119.842 120.400 0.177 0.000 2.087 79 D HA -0.250 4.391 4.640 0.000 0.000 0.192 79 D C 2.218 178.599 176.300 0.135 0.000 0.993 79 D CA 1.811 55.988 54.000 0.296 0.000 0.828 79 D CB -0.369 40.702 40.800 0.452 0.000 0.968 79 D HN 0.312 nan 8.370 nan 0.000 0.448 80 L N 0.806 122.094 121.223 0.109 0.000 2.010 80 L HA -0.234 4.106 4.340 0.000 0.000 0.219 80 L C 2.251 179.134 176.870 0.021 0.000 1.077 80 L CA 2.865 57.743 54.840 0.063 0.000 0.773 80 L CB -1.232 40.861 42.059 0.055 0.000 0.892 80 L HN 0.101 nan 8.230 nan 0.000 0.436 81 A N -0.165 122.657 122.820 0.004 0.000 1.859 81 A HA -0.255 4.065 4.320 0.000 0.000 0.217 81 A C 2.277 179.811 177.584 -0.084 0.000 1.198 81 A CA 2.537 54.555 52.037 -0.032 0.000 0.629 81 A CB -1.102 17.883 19.000 -0.025 0.000 0.830 81 A HN 0.578 nan 8.150 nan 0.000 0.446 82 I N -0.062 120.425 120.570 -0.138 0.000 2.163 82 I HA -0.280 3.890 4.170 0.000 0.000 0.243 82 I C 1.819 177.868 176.117 -0.113 0.000 1.085 82 I CA 1.431 62.608 61.300 -0.205 0.000 1.347 82 I CB -0.561 37.199 38.000 -0.400 0.000 1.044 82 I HN 0.322 nan 8.210 nan 0.000 0.408 83 N N 0.701 119.390 118.700 -0.018 0.000 2.573 83 N HA -0.043 4.697 4.740 0.000 0.000 0.187 83 N C 1.344 176.838 175.510 -0.026 0.000 1.107 83 N CA 0.906 53.969 53.050 0.022 0.000 0.918 83 N CB 0.148 38.691 38.487 0.094 0.000 0.966 83 N HN 0.417 nan 8.380 nan 0.000 0.448 84 L N 0.105 121.291 121.223 -0.062 0.000 2.808 84 L HA 0.217 4.557 4.340 0.000 0.000 0.246 84 L C 1.579 178.362 176.870 -0.145 0.000 1.153 84 L CA 0.008 54.802 54.840 -0.075 0.000 0.956 84 L CB 0.173 42.204 42.059 -0.047 0.000 1.270 84 L HN 0.027 nan 8.230 nan 0.000 0.528 85 L N -0.035 121.054 121.223 -0.223 0.000 2.187 85 L HA -0.175 4.165 4.340 0.000 0.000 0.213 85 L C 0.996 177.513 176.870 -0.588 0.000 1.100 85 L CA 1.111 55.709 54.840 -0.402 0.000 0.765 85 L CB -0.147 41.612 42.059 -0.499 0.000 0.904 85 L HN 0.239 nan 8.230 nan 0.000 0.437 86 D N 0.316 120.473 120.400 -0.406 0.000 3.139 86 D HA 0.072 4.712 4.640 0.000 0.000 0.268 86 D C -0.509 175.730 176.300 -0.102 0.000 1.322 86 D CA 0.219 54.073 54.000 -0.243 0.000 0.940 86 D CB -0.086 40.674 40.800 -0.066 0.000 1.050 86 D HN 0.099 nan 8.370 nan 0.000 0.503 87 D N 1.167 121.505 120.400 -0.103 0.000 3.474 87 D HA -0.037 4.603 4.640 0.000 0.000 0.206 87 D C -1.923 174.345 176.300 -0.054 0.000 1.415 87 D CA -0.510 53.458 54.000 -0.054 0.000 1.335 87 D CB 0.846 41.621 40.800 -0.041 0.000 1.215 87 D HN 0.064 nan 8.370 nan 0.000 0.753 88 P HA -0.184 nan 4.420 nan 0.000 0.219 88 P C -1.111 176.173 177.300 -0.027 0.000 1.161 88 P CA 1.844 64.920 63.100 -0.040 0.000 0.909 88 P CB -0.948 30.737 31.700 -0.026 0.000 0.793 89 P HA -0.165 nan 4.420 nan 0.000 0.215 89 P C 1.688 178.982 177.300 -0.010 0.000 1.153 89 P CA 2.195 65.288 63.100 -0.011 0.000 0.853 89 P CB -0.463 31.231 31.700 -0.009 0.000 0.788 90 A N 0.259 123.069 122.820 -0.016 0.000 1.841 90 A HA -0.156 4.164 4.320 0.000 0.000 0.214 90 A C 2.335 179.910 177.584 -0.015 0.000 1.195 90 A CA 1.721 53.749 52.037 -0.015 0.000 0.611 90 A CB -1.751 17.236 19.000 -0.020 0.000 0.835 90 A HN 0.191 nan 8.150 nan 0.000 0.443 91 L N 0.558 121.765 121.223 -0.027 0.000 2.021 91 L HA -0.246 4.094 4.340 0.000 0.000 0.215 91 L C 1.884 178.748 176.870 -0.010 0.000 1.074 91 L CA 2.993 57.816 54.840 -0.028 0.000 0.760 91 L CB -0.936 41.089 42.059 -0.056 0.000 0.889 91 L HN 0.536 nan 8.230 nan 0.000 0.433 92 D N -0.710 119.684 120.400 -0.010 0.000 2.120 92 D HA -0.254 4.386 4.640 0.000 0.000 0.191 92 D C 2.165 178.478 176.300 0.022 0.000 0.994 92 D CA 2.057 56.059 54.000 0.002 0.000 0.838 92 D CB -0.283 40.517 40.800 -0.001 0.000 0.976 92 D HN 0.502 nan 8.370 nan 0.000 0.447 93 A N 0.529 123.364 122.820 0.024 0.000 1.884 93 A HA -0.185 4.135 4.320 0.000 0.000 0.219 93 A C 2.404 180.029 177.584 0.069 0.000 1.197 93 A CA 3.095 55.159 52.037 0.045 0.000 0.637 93 A CB -1.441 17.574 19.000 0.024 0.000 0.827 93 A HN 0.380 nan 8.150 nan 0.000 0.450 94 A N -0.736 122.108 122.820 0.041 0.000 1.917 94 A HA -0.115 4.205 4.320 0.000 0.000 0.219 94 A C 2.222 179.870 177.584 0.106 0.000 1.182 94 A CA 1.777 53.846 52.037 0.054 0.000 0.633 94 A CB -0.587 18.426 19.000 0.023 0.000 0.819 94 A HN 0.513 nan 8.150 nan 0.000 0.448 95 L N -1.261 120.006 121.223 0.073 0.000 2.095 95 L HA -0.122 4.218 4.340 0.000 0.000 0.204 95 L C 2.372 179.287 176.870 0.074 0.000 1.080 95 L CA 1.491 56.371 54.840 0.066 0.000 0.759 95 L CB -0.542 41.532 42.059 0.026 0.000 0.914 95 L HN 0.445 nan 8.230 nan 0.000 0.439 96 D N -0.602 119.843 120.400 0.075 0.000 2.133 96 D HA -0.309 4.331 4.640 0.000 0.000 0.195 96 D C 2.185 178.578 176.300 0.154 0.000 0.997 96 D CA 1.409 55.448 54.000 0.065 0.000 0.840 96 D CB -0.011 40.846 40.800 0.094 0.000 0.947 96 D HN 0.291 nan 8.370 nan 0.000 0.452 97 H N 0.079 119.228 119.070 0.132 0.000 2.352 97 H HA -0.107 4.449 4.556 0.000 0.000 0.299 97 H C 2.242 177.672 175.328 0.171 0.000 1.097 97 H CA 1.292 57.447 56.048 0.179 0.000 1.311 97 H CB -0.224 29.603 29.762 0.109 0.000 1.377 97 H HN 0.245 nan 8.280 nan 0.000 0.504 98 L N 0.217 121.547 121.223 0.178 0.000 2.191 98 L HA -0.149 4.191 4.340 0.000 0.000 0.212 98 L C 3.059 180.016 176.870 0.145 0.000 1.103 98 L CA 0.764 55.703 54.840 0.164 0.000 0.769 98 L CB -0.510 41.637 42.059 0.146 0.000 0.908 98 L HN 0.303 nan 8.230 nan 0.000 0.438 99 A N -0.558 122.274 122.820 0.020 0.000 1.858 99 A HA -0.241 4.079 4.320 0.000 0.000 0.216 99 A C 2.125 179.683 177.584 -0.043 0.000 1.190 99 A CA 1.451 53.440 52.037 -0.080 0.000 0.617 99 A CB -0.826 18.047 19.000 -0.212 0.000 0.827 99 A HN 0.396 nan 8.150 nan 0.000 0.443 100 H N -0.084 118.982 119.070 -0.007 0.000 2.387 100 H HA -0.131 4.425 4.556 0.000 0.000 0.299 100 H C 2.032 177.339 175.328 -0.036 0.000 1.099 100 H CA 1.825 57.852 56.048 -0.036 0.000 1.315 100 H CB -0.239 29.473 29.762 -0.084 0.000 1.380 100 H HN 0.675 nan 8.280 nan 0.000 0.513 101 Q N -0.249 119.595 119.800 0.073 0.000 2.437 101 Q HA -0.110 4.230 4.340 0.000 0.000 0.210 101 Q C 1.202 177.196 176.000 -0.010 0.000 0.972 101 Q CA 0.874 56.685 55.803 0.014 0.000 0.903 101 Q CB 0.127 28.863 28.738 -0.003 0.000 0.967 101 Q HN 0.640 nan 8.270 nan 0.000 0.486 102 H N -0.690 118.403 119.070 0.038 0.000 2.729 102 H HA 0.064 4.620 4.556 0.000 0.000 0.263 102 H C 1.633 176.979 175.328 0.030 0.000 0.961 102 H CA 0.369 56.457 56.048 0.066 0.000 1.217 102 H CB 0.484 30.315 29.762 0.115 0.000 1.447 102 H HN 0.218 nan 8.280 nan 0.000 0.496 103 E N 1.171 121.434 120.200 0.106 0.000 2.051 103 E HA -0.137 4.213 4.350 0.000 0.000 0.192 103 E C 1.581 178.206 176.600 0.043 0.000 0.991 103 E CA 1.816 58.245 56.400 0.047 0.000 0.799 103 E CB 0.146 29.861 29.700 0.026 0.000 0.748 103 E HN 0.353 nan 8.360 nan 0.000 0.449 104 V N -0.514 119.425 119.914 0.042 0.000 3.592 104 V HA 0.130 4.250 4.120 0.000 0.000 0.272 104 V C 0.307 176.408 176.094 0.012 0.000 1.228 104 V CA 0.305 62.620 62.300 0.025 0.000 1.173 104 V CB -0.478 31.358 31.823 0.021 0.000 0.873 104 V HN 0.063 nan 8.190 nan 0.000 0.476 105 R N 2.786 123.295 120.500 0.014 0.000 2.471 105 R HA 0.336 4.676 4.340 0.000 0.000 0.292 105 R C 0.259 176.571 176.300 0.020 0.000 1.192 105 R CA -0.156 55.946 56.100 0.003 0.000 1.257 105 R CB 0.360 30.646 30.300 -0.023 0.000 1.130 105 R HN 0.882 nan 8.270 nan 0.000 0.558 106 E N 0.049 120.257 120.200 0.014 0.000 2.415 106 E HA 0.278 4.628 4.350 0.000 0.000 0.262 106 E C 0.621 177.233 176.600 0.021 0.000 1.038 106 E CA 0.409 56.820 56.400 0.017 0.000 0.921 106 E CB 0.530 30.236 29.700 0.009 0.000 0.950 106 E HN 0.567 nan 8.360 nan 0.000 0.438 107 G N 1.809 110.630 108.800 0.034 0.000 2.307 107 G HA2 -0.257 3.703 3.960 0.000 0.000 0.210 107 G HA3 -0.257 3.703 3.960 0.000 0.000 0.210 107 G C 0.102 175.083 174.900 0.134 0.000 1.005 107 G CA -0.124 45.009 45.100 0.054 0.000 0.634 107 G HN 0.560 nan 8.290 nan 0.000 0.496 108 V N 4.174 124.173 119.914 0.141 0.000 2.405 108 V HA 0.474 4.594 4.120 0.000 0.000 0.264 108 V C 0.667 176.870 176.094 0.182 0.000 1.048 108 V CA 0.584 63.055 62.300 0.284 0.000 0.966 108 V CB 0.741 32.725 31.823 0.269 0.000 1.015 108 V HN 0.685 nan 8.190 nan 0.000 0.477 109 Q N 4.277 124.115 119.800 0.063 0.000 2.351 109 Q HA 0.552 4.892 4.340 0.000 0.000 0.273 109 Q C 0.473 176.433 176.000 -0.066 0.000 1.077 109 Q CA -1.005 54.730 55.803 -0.113 0.000 0.843 109 Q CB 2.172 30.762 28.738 -0.246 0.000 1.367 109 Q HN 0.379 nan 8.270 nan 0.000 0.449 110 K N 0.565 120.917 120.400 -0.080 0.000 2.034 110 K HA -0.276 4.044 4.320 0.000 0.000 0.214 110 K C 2.011 178.654 176.600 0.071 0.000 1.051 110 K CA 2.103 58.362 56.287 -0.046 0.000 0.931 110 K CB -0.600 31.854 32.500 -0.076 0.000 0.715 110 K HN 0.775 nan 8.250 nan 0.000 0.446 111 A N 1.150 123.965 122.820 -0.008 0.000 2.054 111 A HA -0.267 4.053 4.320 0.000 0.000 0.223 111 A C 1.701 179.378 177.584 0.156 0.000 1.169 111 A CA 1.809 53.865 52.037 0.033 0.000 0.655 111 A CB -0.928 18.048 19.000 -0.041 0.000 0.812 111 A HN 0.452 nan 8.150 nan 0.000 0.462 112 H N -2.567 116.617 119.070 0.190 0.000 2.293 112 H HA -0.106 4.450 4.556 0.000 0.000 0.300 112 H C 1.873 177.355 175.328 0.256 0.000 1.082 112 H CA 1.485 57.653 56.048 0.200 0.000 1.308 112 H CB -0.182 29.699 29.762 0.198 0.000 1.375 112 H HN 0.551 nan 8.280 nan 0.000 0.495 113 F N 1.285 121.362 119.950 0.212 0.000 2.102 113 F HA -0.171 4.356 4.527 0.000 0.000 0.298 113 F C 2.542 178.462 175.800 0.200 0.000 1.105 113 F CA 1.299 59.408 58.000 0.182 0.000 1.239 113 F CB -0.427 38.625 39.000 0.088 0.000 0.991 113 F HN 0.022 nan 8.300 nan 0.000 0.474 114 K N 0.329 120.929 120.400 0.333 0.000 2.059 114 K HA -0.263 4.057 4.320 0.000 0.000 0.212 114 K C 2.337 179.051 176.600 0.189 0.000 1.050 114 K CA 1.581 57.996 56.287 0.213 0.000 0.927 114 K CB -0.090 32.496 32.500 0.144 0.000 0.714 114 K HN -0.032 nan 8.250 nan 0.000 0.447 115 K N 0.413 120.933 120.400 0.200 0.000 2.001 115 K HA -0.143 4.177 4.320 0.000 0.000 0.208 115 K C 2.005 178.696 176.600 0.152 0.000 1.048 115 K CA 1.459 57.841 56.287 0.157 0.000 0.932 115 K CB -0.626 31.975 32.500 0.168 0.000 0.715 115 K HN 0.231 nan 8.250 nan 0.000 0.437 116 F N 1.087 121.063 119.950 0.044 0.000 2.192 116 F HA -0.205 4.322 4.527 0.000 0.000 0.301 116 F C 1.923 177.731 175.800 0.014 0.000 1.079 116 F CA 1.907 59.903 58.000 -0.007 0.000 1.303 116 F CB -0.442 38.497 39.000 -0.102 0.000 1.024 116 F HN 0.120 nan 8.300 nan 0.000 0.494 117 G N -0.306 108.588 108.800 0.157 0.000 2.433 117 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 117 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 117 G C 1.479 176.377 174.900 -0.003 0.000 1.186 117 G CA 0.858 46.013 45.100 0.092 0.000 0.779 117 G HN 0.449 nan 8.290 nan 0.000 0.543 118 E N 0.084 120.296 120.200 0.020 0.000 2.118 118 E HA -0.111 4.239 4.350 0.000 0.000 0.195 118 E C 2.508 179.069 176.600 -0.064 0.000 0.992 118 E CA 0.761 57.161 56.400 0.001 0.000 0.804 118 E CB -0.175 29.539 29.700 0.023 0.000 0.741 118 E HN 0.515 nan 8.360 nan 0.000 0.458 119 I N 0.554 121.047 120.570 -0.128 0.000 2.202 119 I HA -0.243 3.927 4.170 0.000 0.000 0.242 119 I C 2.441 178.395 176.117 -0.272 0.000 1.091 119 I CA 0.513 61.694 61.300 -0.199 0.000 1.368 119 I CB -0.167 37.680 38.000 -0.255 0.000 1.058 119 I HN 0.126 nan 8.210 nan 0.000 0.410 120 L N 1.276 122.264 121.223 -0.393 0.000 2.083 120 L HA -0.138 4.202 4.340 0.000 0.000 0.209 120 L C 2.480 179.252 176.870 -0.163 0.000 1.083 120 L CA 2.032 56.670 54.840 -0.336 0.000 0.752 120 L CB -0.757 41.082 42.059 -0.366 0.000 0.899 120 L HN 0.195 nan 8.230 nan 0.000 0.433 121 A N -2.326 120.433 122.820 -0.101 0.000 2.066 121 A HA -0.098 4.222 4.320 0.000 0.000 0.218 121 A C 2.120 179.629 177.584 -0.125 0.000 1.157 121 A CA 1.796 53.809 52.037 -0.039 0.000 0.670 121 A CB -0.713 18.323 19.000 0.060 0.000 0.804 121 A HN 0.485 nan 8.150 nan 0.000 0.453 122 T N -1.178 113.300 114.554 -0.127 0.000 3.051 122 T HA 0.158 4.508 4.350 0.000 0.000 0.255 122 T C 1.793 176.398 174.700 -0.157 0.000 1.085 122 T CA 0.788 62.812 62.100 -0.127 0.000 1.109 122 T CB 0.161 68.979 68.868 -0.083 0.000 0.921 122 T HN 0.483 nan 8.240 nan 0.000 0.488 123 G N 1.501 110.211 108.800 -0.150 0.000 2.447 123 G HA2 0.050 4.010 3.960 0.000 0.000 0.211 123 G HA3 0.050 4.010 3.960 0.000 0.000 0.211 123 G C 1.415 176.284 174.900 -0.051 0.000 1.184 123 G CA 0.012 45.077 45.100 -0.058 0.000 0.813 123 G HN 0.382 nan 8.290 nan 0.000 0.540 124 L N 1.553 122.686 121.223 -0.150 0.000 1.991 124 L HA -0.129 4.211 4.340 0.000 0.000 0.221 124 L C 0.167 176.684 176.870 -0.588 0.000 1.079 124 L CA 1.876 56.485 54.840 -0.386 0.000 0.778 124 L CB -1.477 40.169 42.059 -0.690 0.000 0.893 124 L HN 0.234 nan 8.230 nan 0.000 0.437 125 P HA -0.178 nan 4.420 nan 0.000 0.234 125 P C 1.004 178.116 177.300 -0.314 0.000 1.162 125 P CA 1.320 64.006 63.100 -0.690 0.000 0.759 125 P CB 0.015 31.271 31.700 -0.740 0.000 0.813 126 Q N -0.485 119.169 119.800 -0.243 0.000 2.376 126 Q HA 0.030 4.370 4.340 0.000 0.000 0.206 126 Q C 1.978 177.902 176.000 -0.128 0.000 0.921 126 Q CA 0.812 56.535 55.803 -0.134 0.000 0.911 126 Q CB 0.239 28.935 28.738 -0.069 0.000 1.032 126 Q HN 0.261 nan 8.270 nan 0.000 0.510 127 V N -3.149 116.649 119.914 -0.193 0.000 3.523 127 V HA 0.270 4.390 4.120 0.000 0.000 0.255 127 V C 0.542 176.496 176.094 -0.234 0.000 1.226 127 V CA -0.002 62.162 62.300 -0.226 0.000 1.092 127 V CB 0.134 31.734 31.823 -0.370 0.000 0.817 127 V HN 0.011 nan 8.190 nan 0.000 0.458 128 L N 2.581 123.666 121.223 -0.232 0.000 2.287 128 L HA 0.503 4.843 4.340 0.000 0.000 0.287 128 L C 0.828 177.648 176.870 -0.084 0.000 1.022 128 L CA -0.597 54.147 54.840 -0.159 0.000 0.814 128 L CB 1.596 43.578 42.059 -0.128 0.000 1.217 128 L HN 0.185 nan 8.230 nan 0.000 0.420 129 D N 0.042 120.409 120.400 -0.055 0.000 2.178 129 D HA -0.133 4.507 4.640 0.000 0.000 0.202 129 D C 0.445 176.760 176.300 0.024 0.000 0.974 129 D CA 0.728 54.714 54.000 -0.022 0.000 0.841 129 D CB -0.018 40.768 40.800 -0.024 0.000 0.953 129 D HN 0.357 nan 8.370 nan 0.000 0.478 130 D N -0.713 119.714 120.400 0.046 0.000 2.427 130 D HA 0.226 4.866 4.640 0.000 0.000 0.226 130 D C -1.678 174.733 176.300 0.185 0.000 1.076 130 D CA -0.735 53.319 54.000 0.091 0.000 0.849 130 D CB 0.026 40.866 40.800 0.066 0.000 1.052 130 D HN 0.023 nan 8.370 nan 0.000 0.515 131 Y N 2.463 122.783 120.300 0.034 0.000 2.406 131 Y HA 0.327 4.877 4.550 0.000 0.000 0.340 131 Y C -1.312 174.654 175.900 0.110 0.000 0.975 131 Y CA -1.024 57.108 58.100 0.054 0.000 1.056 131 Y CB 1.749 40.161 38.460 -0.079 0.000 1.210 131 Y HN 0.227 nan 8.280 nan 0.000 0.448 132 D N 5.476 125.713 120.400 -0.272 0.000 2.479 132 D HA 0.311 4.951 4.640 0.000 0.000 0.247 132 D C 0.734 176.792 176.300 -0.403 0.000 1.119 132 D CA 0.433 54.309 54.000 -0.207 0.000 0.922 132 D CB 1.350 42.121 40.800 -0.049 0.000 1.014 132 D HN 0.918 nan 8.370 nan 0.000 0.510 133 A N 4.107 126.626 122.820 -0.502 0.000 1.915 133 A HA -0.240 4.080 4.320 0.000 0.000 0.220 133 A C 2.191 179.740 177.584 -0.057 0.000 1.198 133 A CA 1.268 53.145 52.037 -0.266 0.000 0.647 133 A CB -0.522 18.516 19.000 0.063 0.000 0.825 133 A HN 0.691 nan 8.150 nan 0.000 0.456 134 L N -1.247 119.955 121.223 -0.035 0.000 1.989 134 L HA -0.254 4.087 4.340 0.000 0.000 0.211 134 L C 3.182 180.053 176.870 0.002 0.000 1.071 134 L CA 1.358 56.198 54.840 -0.000 0.000 0.749 134 L CB -0.725 41.329 42.059 -0.008 0.000 0.890 134 L HN 0.494 nan 8.230 nan 0.000 0.431 135 A N -0.596 122.206 122.820 -0.031 0.000 1.865 135 A HA -0.251 4.069 4.320 0.000 0.000 0.217 135 A C 1.905 179.456 177.584 -0.054 0.000 1.191 135 A CA 1.763 53.759 52.037 -0.069 0.000 0.623 135 A CB -1.136 17.786 19.000 -0.130 0.000 0.826 135 A HN 0.478 nan 8.150 nan 0.000 0.444 136 W N -0.043 121.174 121.300 -0.139 0.000 2.333 136 W HA -0.173 4.487 4.660 0.000 0.000 0.316 136 W C 2.462 178.983 176.519 0.004 0.000 1.215 136 W CA 2.028 59.337 57.345 -0.061 0.000 1.278 136 W CB -0.234 29.183 29.460 -0.070 0.000 1.154 136 W HN 0.330 nan 8.180 nan 0.000 0.486 137 K N 0.094 120.651 120.400 0.261 0.000 2.044 137 K HA -0.238 4.082 4.320 0.000 0.000 0.210 137 K C 2.104 178.778 176.600 0.123 0.000 1.049 137 K CA 2.130 58.527 56.287 0.184 0.000 0.927 137 K CB -0.486 32.094 32.500 0.133 0.000 0.713 137 K HN 0.008 nan 8.250 nan 0.000 0.443 138 S N 0.297 116.045 115.700 0.079 0.000 2.359 138 S HA -0.206 4.264 4.470 0.000 0.000 0.223 138 S C 2.183 176.807 174.600 0.040 0.000 1.039 138 S CA 1.517 59.746 58.200 0.048 0.000 1.042 138 S CB -0.446 62.767 63.200 0.021 0.000 0.915 138 S HN 0.480 nan 8.310 nan 0.000 0.439 139 c N 1.170 119.780 118.600 0.017 0.000 2.476 139 c HA 0.132 4.702 4.570 0.000 0.000 0.278 139 c C 2.536 176.648 174.090 0.037 0.000 1.274 139 c CA 0.151 56.474 56.329 -0.009 0.000 1.713 139 c CB -1.531 40.913 42.510 -0.111 0.000 2.039 139 c HN 0.518 nan 8.230 nan 0.000 0.484 140 L N 1.116 122.404 121.223 0.109 0.000 2.081 140 L HA -0.234 4.106 4.340 0.000 0.000 0.212 140 L C 2.682 179.632 176.870 0.133 0.000 1.080 140 L CA 1.721 56.656 54.840 0.158 0.000 0.754 140 L CB -0.709 41.501 42.059 0.251 0.000 0.893 140 L HN 0.465 nan 8.230 nan 0.000 0.433 141 K N 0.295 120.763 120.400 0.114 0.000 1.978 141 K HA -0.187 4.133 4.320 0.000 0.000 0.214 141 K C 2.066 178.710 176.600 0.074 0.000 1.049 141 K CA 1.712 58.058 56.287 0.098 0.000 0.939 141 K CB -0.510 32.037 32.500 0.078 0.000 0.721 141 K HN 0.299 nan 8.250 nan 0.000 0.441 142 G N 1.537 110.368 108.800 0.050 0.000 2.505 142 G HA2 -0.270 3.690 3.960 0.000 0.000 0.220 142 G HA3 -0.270 3.690 3.960 0.000 0.000 0.220 142 G C 1.534 176.451 174.900 0.029 0.000 1.145 142 G CA 1.381 46.499 45.100 0.029 0.000 0.761 142 G HN 0.339 nan 8.290 nan 0.000 0.571 143 I N 0.145 120.741 120.570 0.043 0.000 2.110 143 I HA -0.098 4.072 4.170 0.000 0.000 0.236 143 I C 2.779 178.947 176.117 0.085 0.000 1.068 143 I CA 0.682 62.011 61.300 0.049 0.000 1.333 143 I CB -0.453 37.578 38.000 0.051 0.000 1.054 143 I HN 0.107 nan 8.210 nan 0.000 0.402 144 L N 0.299 121.610 121.223 0.147 0.000 2.051 144 L HA -0.271 4.069 4.340 0.000 0.000 0.214 144 L C 2.678 179.629 176.870 0.135 0.000 1.076 144 L CA 1.760 56.752 54.840 0.252 0.000 0.758 144 L CB -1.153 41.095 42.059 0.315 0.000 0.890 144 L HN 0.339 nan 8.230 nan 0.000 0.433 145 T N -0.727 113.864 114.554 0.062 0.000 2.622 145 T HA -0.257 4.093 4.350 0.000 0.000 0.266 145 T C 1.958 176.613 174.700 -0.075 0.000 1.047 145 T CA 1.607 63.696 62.100 -0.019 0.000 1.159 145 T CB -0.170 68.697 68.868 -0.002 0.000 0.863 145 T HN 0.126 nan 8.240 nan 0.000 0.422 146 K N 0.475 120.850 120.400 -0.042 0.000 2.211 146 K HA 0.030 4.350 4.320 0.000 0.000 0.204 146 K C 1.999 178.544 176.600 -0.092 0.000 1.047 146 K CA 0.937 57.189 56.287 -0.058 0.000 0.935 146 K CB -0.315 32.168 32.500 -0.027 0.000 0.728 146 K HN 0.388 nan 8.250 nan 0.000 0.452 147 I N -0.224 120.292 120.570 -0.090 0.000 2.406 147 I HA -0.190 3.980 4.170 0.000 0.000 0.249 147 I C 1.667 177.582 176.117 -0.336 0.000 1.122 147 I CA 1.182 62.404 61.300 -0.131 0.000 1.431 147 I CB -0.094 37.912 38.000 0.009 0.000 1.087 147 I HN 0.161 nan 8.210 nan 0.000 0.424 148 S N -0.376 115.004 115.700 -0.535 0.000 2.556 148 S HA 0.011 4.481 4.470 0.000 0.000 0.216 148 S C 1.572 175.941 174.600 -0.386 0.000 0.970 148 S CA 0.130 57.883 58.200 -0.745 0.000 0.912 148 S CB -0.412 62.032 63.200 -1.259 0.000 0.790 148 S HN 0.413 nan 8.310 nan 0.000 0.504 149 S N 1.331 116.875 115.700 -0.259 0.000 2.795 149 S HA 0.121 4.591 4.470 0.000 0.000 0.236 149 S C 0.432 174.934 174.600 -0.163 0.000 0.973 149 S CA -0.252 57.842 58.200 -0.177 0.000 0.982 149 S CB -0.566 62.555 63.200 -0.132 0.000 0.786 149 S HN 0.550 nan 8.310 nan 0.000 0.538 150 R N 0.252 120.643 120.500 -0.182 0.000 2.797 150 R HA 0.631 4.971 4.340 0.000 0.000 0.274 150 R C -1.306 174.927 176.300 -0.112 0.000 1.652 150 R CA -0.170 55.845 56.100 -0.142 0.000 1.175 150 R CB 0.981 31.176 30.300 -0.175 0.000 1.283 150 R HN 0.280 nan 8.270 nan 0.000 0.513 151 L N 0.000 121.168 121.223 -0.092 0.000 2.949 151 L HA 0.000 4.340 4.340 0.000 0.000 0.249 151 L CA 0.000 54.800 54.840 -0.066 0.000 0.813 151 L CB 0.000 42.004 42.059 -0.092 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502