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 1sct_1_C DATA FIRST_RESID 1 DATA SEQUENCE VDAAVAKVCG SEAIKANLRR SWGVLSADIE ATGLMLMSNL FTLRPDTKTY DATA SEQUENCE FTRLGDVQKG KANSKLRGHA ITLTYALNNF VDSLDDPSRL KCVVEKFAVN DATA SEQUENCE HINRKISGDA FGAIVEPMKE TLKARMGNYY SDDVAGAWAA LVGVVQAAL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.065 176.094 -0.049 0.000 1.182 1 V CA 0.000 62.269 62.300 -0.052 0.000 1.235 1 V CB 0.000 31.792 31.823 -0.052 0.000 1.184 2 D N 2.163 122.539 120.400 -0.039 0.000 2.158 2 D HA -0.094 4.546 4.640 -0.001 0.000 0.197 2 D C 2.049 178.327 176.300 -0.037 0.000 0.995 2 D CA 1.916 55.895 54.000 -0.036 0.000 0.846 2 D CB -0.060 40.723 40.800 -0.029 0.000 0.941 2 D HN 0.588 nan 8.370 nan 0.000 0.456 3 A N 0.700 123.500 122.820 -0.034 0.000 1.873 3 A HA 0.064 4.383 4.320 -0.001 0.000 0.215 3 A C 2.256 179.817 177.584 -0.039 0.000 1.186 3 A CA 1.742 53.759 52.037 -0.032 0.000 0.616 3 A CB -0.880 18.104 19.000 -0.027 0.000 0.823 3 A HN 0.239 nan 8.150 nan 0.000 0.442 4 A N -0.602 122.191 122.820 -0.046 0.000 1.898 4 A HA 0.027 4.346 4.320 -0.001 0.000 0.216 4 A C 2.218 179.761 177.584 -0.069 0.000 1.181 4 A CA 1.670 53.673 52.037 -0.055 0.000 0.620 4 A CB -0.941 18.022 19.000 -0.062 0.000 0.819 4 A HN 0.359 nan 8.150 nan 0.000 0.442 5 V N -0.076 119.795 119.914 -0.072 0.000 2.332 5 V HA -0.291 3.829 4.120 -0.001 0.000 0.248 5 V C 3.062 179.116 176.094 -0.066 0.000 1.055 5 V CA 2.055 64.308 62.300 -0.078 0.000 1.038 5 V CB -1.153 30.629 31.823 -0.067 0.000 0.651 5 V HN 0.627 nan 8.190 nan 0.000 0.450 6 A N -0.874 121.915 122.820 -0.052 0.000 1.902 6 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 6 A C 2.332 179.889 177.584 -0.046 0.000 1.181 6 A CA 1.774 53.785 52.037 -0.044 0.000 0.623 6 A CB -0.511 18.468 19.000 -0.035 0.000 0.818 6 A HN 0.367 nan 8.150 nan 0.000 0.443 7 K N -0.179 120.193 120.400 -0.047 0.000 2.034 7 K HA -0.156 4.164 4.320 -0.001 0.000 0.214 7 K C 2.014 178.580 176.600 -0.057 0.000 1.051 7 K CA 1.906 58.165 56.287 -0.047 0.000 0.931 7 K CB -0.724 31.749 32.500 -0.046 0.000 0.715 7 K HN 0.329 nan 8.250 nan 0.000 0.446 8 V N 0.212 120.082 119.914 -0.073 0.000 2.302 8 V HA -0.251 3.868 4.120 -0.001 0.000 0.243 8 V C 2.606 178.650 176.094 -0.083 0.000 1.036 8 V CA 1.594 63.839 62.300 -0.091 0.000 1.020 8 V CB -0.449 31.301 31.823 -0.122 0.000 0.657 8 V HN 0.326 nan 8.190 nan 0.000 0.453 9 C N 1.001 120.256 119.300 -0.074 0.000 2.435 9 C HA 0.003 4.462 4.460 -0.001 0.000 0.279 9 C C 2.735 177.696 174.990 -0.049 0.000 1.321 9 C CA 0.734 59.715 59.018 -0.061 0.000 1.752 9 C CB -1.584 26.124 27.740 -0.054 0.000 1.959 9 C HN 0.687 nan 8.230 nan 0.000 0.500 10 G N -0.784 107.990 108.800 -0.044 0.000 2.744 10 G HA2 0.050 4.009 3.960 -0.001 0.000 0.211 10 G HA3 0.050 4.009 3.960 -0.001 0.000 0.211 10 G C 0.631 175.510 174.900 -0.036 0.000 1.143 10 G CA 0.629 45.708 45.100 -0.036 0.000 0.788 10 G HN 0.500 nan 8.290 nan 0.000 0.534 11 S N -0.318 115.356 115.700 -0.044 0.000 2.433 11 S HA 0.388 4.858 4.470 -0.001 0.000 0.310 11 S C 0.942 175.514 174.600 -0.046 0.000 1.097 11 S CA -0.522 57.653 58.200 -0.043 0.000 1.103 11 S CB 1.590 64.762 63.200 -0.047 0.000 0.992 11 S HN 0.144 nan 8.310 nan 0.000 0.469 12 E N 4.200 124.379 120.200 -0.036 0.000 2.051 12 E HA -0.026 4.323 4.350 -0.001 0.000 0.192 12 E C 2.080 178.658 176.600 -0.036 0.000 0.991 12 E CA 1.924 58.304 56.400 -0.033 0.000 0.799 12 E CB -0.307 29.378 29.700 -0.024 0.000 0.748 12 E HN 0.781 nan 8.360 nan 0.000 0.449 13 A N 0.136 122.935 122.820 -0.035 0.000 1.898 13 A HA -0.114 4.205 4.320 -0.001 0.000 0.216 13 A C 2.303 179.857 177.584 -0.050 0.000 1.181 13 A CA 1.207 53.223 52.037 -0.035 0.000 0.620 13 A CB -0.580 18.402 19.000 -0.030 0.000 0.819 13 A HN 0.263 nan 8.150 nan 0.000 0.442 14 I N -0.772 119.760 120.570 -0.063 0.000 2.202 14 I HA -0.249 3.921 4.170 -0.001 0.000 0.242 14 I C 2.516 178.562 176.117 -0.117 0.000 1.091 14 I CA 1.547 62.790 61.300 -0.094 0.000 1.368 14 I CB -0.245 37.695 38.000 -0.099 0.000 1.058 14 I HN 0.272 nan 8.210 nan 0.000 0.410 15 K N 0.762 121.105 120.400 -0.095 0.000 2.057 15 K HA -0.159 4.161 4.320 -0.001 0.000 0.207 15 K C 2.228 178.785 176.600 -0.073 0.000 1.049 15 K CA 1.546 57.776 56.287 -0.094 0.000 0.931 15 K CB -0.243 32.216 32.500 -0.067 0.000 0.714 15 K HN 0.311 nan 8.250 nan 0.000 0.440 16 A N 1.698 124.488 122.820 -0.050 0.000 1.902 16 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 16 A C 1.832 179.403 177.584 -0.022 0.000 1.181 16 A CA 1.630 53.651 52.037 -0.027 0.000 0.623 16 A CB -0.493 18.496 19.000 -0.018 0.000 0.818 16 A HN 0.248 nan 8.150 nan 0.000 0.443 17 N N -0.006 118.670 118.700 -0.040 0.000 2.188 17 N HA -0.070 4.670 4.740 -0.001 0.000 0.184 17 N C 1.719 177.213 175.510 -0.026 0.000 1.018 17 N CA 1.297 54.334 53.050 -0.022 0.000 0.858 17 N CB -0.378 38.088 38.487 -0.035 0.000 0.989 17 N HN 0.504 nan 8.380 nan 0.000 0.426 18 L N 0.900 122.025 121.223 -0.163 0.000 2.056 18 L HA -0.093 4.247 4.340 -0.001 0.000 0.207 18 L C 2.511 179.386 176.870 0.008 0.000 1.078 18 L CA 1.055 55.716 54.840 -0.298 0.000 0.749 18 L CB -0.207 41.535 42.059 -0.529 0.000 0.901 18 L HN 0.094 nan 8.230 nan 0.000 0.433 19 R N 0.001 120.515 120.500 0.023 0.000 2.073 19 R HA -0.128 4.211 4.340 -0.001 0.000 0.229 19 R C 2.419 178.816 176.300 0.162 0.000 1.120 19 R CA 1.370 57.542 56.100 0.121 0.000 0.967 19 R CB -0.374 29.963 30.300 0.062 0.000 0.862 19 R HN 0.418 nan 8.270 nan 0.000 0.436 20 R N 1.160 121.719 120.500 0.099 0.000 2.092 20 R HA -0.065 4.274 4.340 -0.001 0.000 0.231 20 R C 2.052 178.423 176.300 0.118 0.000 1.119 20 R CA 2.015 58.160 56.100 0.074 0.000 0.970 20 R CB -0.407 29.913 30.300 0.034 0.000 0.864 20 R HN 0.159 nan 8.270 nan 0.000 0.440 21 S N 0.023 115.852 115.700 0.214 0.000 2.428 21 S HA -0.135 4.335 4.470 -0.001 0.000 0.230 21 S C 1.793 176.584 174.600 0.319 0.000 1.014 21 S CA 0.404 58.776 58.200 0.286 0.000 0.957 21 S CB -0.922 62.566 63.200 0.480 0.000 0.784 21 S HN 0.603 nan 8.310 nan 0.000 0.499 22 W N 2.783 124.233 121.300 0.250 0.000 2.388 22 W HA -0.045 4.614 4.660 -0.001 0.000 0.294 22 W C 2.077 178.653 176.519 0.094 0.000 1.212 22 W CA 1.028 58.501 57.345 0.213 0.000 1.271 22 W CB -0.724 28.855 29.460 0.200 0.000 1.126 22 W HN 0.451 nan 8.180 nan 0.000 0.535 23 G N 0.994 109.779 108.800 -0.024 0.000 2.469 23 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.219 23 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.219 23 G C 1.386 176.147 174.900 -0.231 0.000 1.150 23 G CA 1.805 46.820 45.100 -0.141 0.000 0.763 23 G HN 0.220 nan 8.290 nan 0.000 0.561 24 V N 0.463 120.279 119.914 -0.163 0.000 2.323 24 V HA -0.046 4.074 4.120 -0.001 0.000 0.244 24 V C 2.781 178.728 176.094 -0.245 0.000 1.041 24 V CA 1.050 63.254 62.300 -0.160 0.000 1.025 24 V CB -0.381 31.397 31.823 -0.074 0.000 0.656 24 V HN 0.210 nan 8.190 nan 0.000 0.451 25 L N 1.191 122.226 121.223 -0.314 0.000 2.201 25 L HA -0.093 4.247 4.340 -0.001 0.000 0.212 25 L C 2.586 179.072 176.870 -0.640 0.000 1.105 25 L CA 2.172 56.765 54.840 -0.412 0.000 0.775 25 L CB -1.129 40.729 42.059 -0.334 0.000 0.913 25 L HN 0.563 nan 8.230 nan 0.000 0.440 26 S N -1.294 113.838 115.700 -0.947 0.000 2.561 26 S HA 0.027 4.496 4.470 -0.001 0.000 0.225 26 S C 2.076 176.433 174.600 -0.406 0.000 0.977 26 S CA 0.469 58.155 58.200 -0.856 0.000 0.926 26 S CB -0.361 62.235 63.200 -1.006 0.000 0.769 26 S HN 0.280 nan 8.310 nan 0.000 0.533 27 A N 1.171 123.803 122.820 -0.314 0.000 1.972 27 A HA 0.011 4.331 4.320 -0.001 0.000 0.219 27 A C 1.091 178.582 177.584 -0.155 0.000 1.169 27 A CA 1.410 53.335 52.037 -0.187 0.000 0.635 27 A CB -0.227 18.683 19.000 -0.150 0.000 0.810 27 A HN 0.538 nan 8.150 nan 0.000 0.446 28 D N -0.942 119.348 120.400 -0.184 0.000 2.323 28 D HA 0.292 4.932 4.640 -0.001 0.000 0.242 28 D C 0.629 176.822 176.300 -0.178 0.000 1.347 28 D CA -0.518 53.397 54.000 -0.141 0.000 0.988 28 D CB 0.464 41.199 40.800 -0.107 0.000 1.314 28 D HN -0.046 nan 8.370 nan 0.000 0.564 29 I N 1.938 122.402 120.570 -0.178 0.000 2.142 29 I HA -0.177 3.992 4.170 -0.001 0.000 0.240 29 I C 2.184 178.201 176.117 -0.166 0.000 1.078 29 I CA 1.197 62.366 61.300 -0.218 0.000 1.343 29 I CB -0.589 37.267 38.000 -0.241 0.000 1.046 29 I HN 0.593 nan 8.210 nan 0.000 0.405 30 E N 0.872 121.012 120.200 -0.100 0.000 2.077 30 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 30 E C 2.265 178.821 176.600 -0.073 0.000 0.989 30 E CA 1.367 57.728 56.400 -0.066 0.000 0.800 30 E CB 0.076 29.761 29.700 -0.024 0.000 0.746 30 E HN 0.418 nan 8.360 nan 0.000 0.452 31 A N 0.369 123.141 122.820 -0.080 0.000 1.902 31 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 31 A C 2.384 179.907 177.584 -0.102 0.000 1.181 31 A CA 1.925 53.913 52.037 -0.081 0.000 0.623 31 A CB -0.972 17.981 19.000 -0.079 0.000 0.818 31 A HN 0.336 nan 8.150 nan 0.000 0.443 32 T N -0.165 114.311 114.554 -0.129 0.000 2.665 32 T HA -0.115 4.234 4.350 -0.001 0.000 0.268 32 T C 1.932 176.550 174.700 -0.138 0.000 1.035 32 T CA 1.741 63.753 62.100 -0.146 0.000 1.151 32 T CB -0.653 68.108 68.868 -0.179 0.000 0.862 32 T HN 0.599 nan 8.240 nan 0.000 0.438 33 G N 1.094 109.818 108.800 -0.126 0.000 2.402 33 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.216 33 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.216 33 G C 1.411 176.247 174.900 -0.107 0.000 1.162 33 G CA 0.273 45.301 45.100 -0.120 0.000 0.777 33 G HN 0.294 nan 8.290 nan 0.000 0.539 34 L N 0.238 121.411 121.223 -0.083 0.000 2.056 34 L HA 0.138 4.477 4.340 -0.001 0.000 0.207 34 L C 2.794 179.610 176.870 -0.090 0.000 1.078 34 L CA 1.632 56.433 54.840 -0.066 0.000 0.749 34 L CB -0.957 41.076 42.059 -0.043 0.000 0.901 34 L HN 0.319 nan 8.230 nan 0.000 0.433 35 M N -1.584 117.955 119.600 -0.102 0.000 2.117 35 M HA -0.233 4.247 4.480 -0.001 0.000 0.262 35 M C 2.236 178.447 176.300 -0.147 0.000 1.065 35 M CA 1.620 56.852 55.300 -0.112 0.000 1.114 35 M CB -0.090 32.443 32.600 -0.112 0.000 1.361 35 M HN 0.206 nan 8.290 nan 0.000 0.408 36 L N 0.048 121.170 121.223 -0.169 0.000 2.046 36 L HA -0.248 4.092 4.340 -0.001 0.000 0.208 36 L C 2.376 179.085 176.870 -0.269 0.000 1.077 36 L CA 1.312 56.027 54.840 -0.208 0.000 0.747 36 L CB -0.291 41.643 42.059 -0.208 0.000 0.896 36 L HN 0.446 nan 8.230 nan 0.000 0.432 37 M N -1.463 117.968 119.600 -0.282 0.000 2.175 37 M HA -0.165 4.314 4.480 -0.001 0.000 0.264 37 M C 2.503 178.507 176.300 -0.494 0.000 1.063 37 M CA 1.271 56.286 55.300 -0.474 0.000 1.119 37 M CB -1.252 31.160 32.600 -0.314 0.000 1.377 37 M HN 0.192 nan 8.290 nan 0.000 0.415 38 S N 1.173 116.744 115.700 -0.215 0.000 2.359 38 S HA -0.170 4.300 4.470 -0.001 0.000 0.222 38 S C 1.714 176.232 174.600 -0.137 0.000 1.038 38 S CA 1.683 59.824 58.200 -0.100 0.000 1.051 38 S CB -0.167 62.995 63.200 -0.064 0.000 0.944 38 S HN 0.454 nan 8.310 nan 0.000 0.433 39 N N 1.248 119.848 118.700 -0.167 0.000 2.223 39 N HA -0.063 4.677 4.740 -0.001 0.000 0.185 39 N C 1.601 177.004 175.510 -0.180 0.000 1.016 39 N CA 0.892 53.855 53.050 -0.146 0.000 0.863 39 N CB -0.715 37.685 38.487 -0.145 0.000 0.983 39 N HN 0.376 nan 8.380 nan 0.000 0.429 40 L N 0.087 121.117 121.223 -0.321 0.000 1.994 40 L HA -0.055 4.285 4.340 -0.001 0.000 0.208 40 L C 1.538 178.276 176.870 -0.221 0.000 1.071 40 L CA 1.675 56.297 54.840 -0.362 0.000 0.745 40 L CB -0.703 40.970 42.059 -0.643 0.000 0.892 40 L HN -0.059 nan 8.230 nan 0.000 0.431 41 F N -0.945 118.979 119.950 -0.043 0.000 2.558 41 F HA 0.003 4.530 4.527 -0.001 0.000 0.298 41 F C 2.375 178.168 175.800 -0.012 0.000 1.119 41 F CA 1.067 59.057 58.000 -0.017 0.000 1.451 41 F CB -1.565 37.412 39.000 -0.039 0.000 1.091 41 F HN 0.062 nan 8.300 nan 0.000 0.563 42 T N -0.027 114.591 114.554 0.106 0.000 2.901 42 T HA 0.083 4.433 4.350 -0.001 0.000 0.252 42 T C 2.099 176.819 174.700 0.034 0.000 1.035 42 T CA 0.721 62.856 62.100 0.059 0.000 1.142 42 T CB -0.175 68.705 68.868 0.019 0.000 0.869 42 T HN 0.123 nan 8.240 nan 0.000 0.442 43 L N 0.030 121.256 121.223 0.006 0.000 2.418 43 L HA 0.209 4.549 4.340 -0.001 0.000 0.218 43 L C 0.826 177.710 176.870 0.025 0.000 1.125 43 L CA 0.598 55.439 54.840 0.002 0.000 0.835 43 L CB 0.058 42.101 42.059 -0.026 0.000 0.953 43 L HN -0.079 nan 8.230 nan 0.000 0.454 44 R N -0.388 120.142 120.500 0.050 0.000 2.644 44 R HA 0.248 4.587 4.340 -0.001 0.000 0.271 44 R C -2.087 174.302 176.300 0.149 0.000 1.687 44 R CA -1.739 54.412 56.100 0.086 0.000 1.655 44 R CB 0.452 30.801 30.300 0.082 0.000 1.285 44 R HN -0.098 nan 8.270 nan 0.000 0.643 45 P HA -0.154 nan 4.420 nan 0.000 0.221 45 P C 0.790 178.170 177.300 0.134 0.000 1.145 45 P CA 1.098 64.279 63.100 0.134 0.000 0.795 45 P CB 0.299 32.045 31.700 0.077 0.000 0.775 46 D N -1.016 119.459 120.400 0.126 0.000 2.218 46 D HA -0.143 4.497 4.640 -0.001 0.000 0.204 46 D C 1.389 177.803 176.300 0.189 0.000 0.976 46 D CA 1.763 55.832 54.000 0.115 0.000 0.853 46 D CB -1.287 39.577 40.800 0.107 0.000 0.939 46 D HN 0.252 nan 8.370 nan 0.000 0.481 47 T N -0.951 113.802 114.554 0.331 0.000 2.995 47 T HA -0.059 4.290 4.350 -0.001 0.000 0.269 47 T C 1.794 176.867 174.700 0.621 0.000 1.091 47 T CA 0.514 62.952 62.100 0.563 0.000 1.128 47 T CB -0.203 69.005 68.868 0.566 0.000 0.891 47 T HN 0.134 nan 8.240 nan 0.000 0.492 48 K N 0.872 121.486 120.400 0.356 0.000 2.160 48 K HA -0.110 4.210 4.320 -0.001 0.000 0.206 48 K C 2.396 179.027 176.600 0.052 0.000 1.047 48 K CA 1.723 58.038 56.287 0.046 0.000 0.930 48 K CB -0.608 31.791 32.500 -0.168 0.000 0.720 48 K HN 0.310 nan 8.250 nan 0.000 0.450 49 T N 0.368 114.880 114.554 -0.072 0.000 2.881 49 T HA -0.128 4.222 4.350 -0.001 0.000 0.270 49 T C 1.114 175.636 174.700 -0.296 0.000 1.068 49 T CA 1.150 63.108 62.100 -0.235 0.000 1.131 49 T CB -0.212 68.432 68.868 -0.373 0.000 0.871 49 T HN 0.253 nan 8.240 nan 0.000 0.479 50 Y N -0.718 119.513 120.300 -0.114 0.000 2.561 50 Y HA 0.203 4.753 4.550 -0.000 0.000 0.291 50 Y C 0.989 176.527 175.900 -0.603 0.000 1.141 50 Y CA -0.019 57.856 58.100 -0.376 0.000 1.303 50 Y CB -0.275 37.858 38.460 -0.544 0.000 1.015 50 Y HN 0.220 nan 8.280 nan 0.000 0.547 51 F N -0.761 119.244 119.950 0.092 0.000 2.750 51 F HA 0.135 4.661 4.527 -0.001 0.000 0.297 51 F C 1.871 177.634 175.800 -0.061 0.000 1.138 51 F CA -0.276 57.725 58.000 0.002 0.000 1.346 51 F CB -0.682 38.304 39.000 -0.024 0.000 0.965 51 F HN -0.018 nan 8.300 nan 0.000 0.514 52 T N -2.138 112.436 114.554 0.034 0.000 2.759 52 T HA -0.288 4.062 4.350 -0.001 0.000 0.269 52 T C 2.219 176.927 174.700 0.014 0.000 1.042 52 T CA 1.471 63.572 62.100 0.001 0.000 1.140 52 T CB -0.369 68.480 68.868 -0.033 0.000 0.864 52 T HN 0.388 nan 8.240 nan 0.000 0.455 53 R N 1.370 121.885 120.500 0.025 0.000 2.119 53 R HA -0.084 4.256 4.340 -0.001 0.000 0.246 53 R C 2.372 178.698 176.300 0.043 0.000 1.146 53 R CA 1.669 57.789 56.100 0.033 0.000 0.962 53 R CB -0.797 29.528 30.300 0.043 0.000 0.863 53 R HN 0.476 nan 8.270 nan 0.000 0.442 54 L N 0.226 121.489 121.223 0.067 0.000 2.353 54 L HA -0.002 4.338 4.340 -0.001 0.000 0.220 54 L C 1.617 178.498 176.870 0.018 0.000 1.133 54 L CA 0.827 55.700 54.840 0.054 0.000 0.798 54 L CB -0.964 41.135 42.059 0.066 0.000 0.922 54 L HN 0.748 nan 8.230 nan 0.000 0.445 55 G N 0.493 109.294 108.800 0.002 0.000 2.498 55 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.245 55 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.245 55 G C -0.273 174.600 174.900 -0.045 0.000 1.204 55 G CA 0.111 45.201 45.100 -0.017 0.000 0.933 55 G HN 0.296 nan 8.290 nan 0.000 0.574 56 D N 1.344 121.719 120.400 -0.042 0.000 2.455 56 D HA 0.368 5.008 4.640 -0.001 0.000 0.234 56 D C 2.025 178.281 176.300 -0.073 0.000 1.224 56 D CA 0.708 54.671 54.000 -0.061 0.000 0.999 56 D CB 0.453 41.230 40.800 -0.040 0.000 1.072 56 D HN 1.177 nan 8.370 nan 0.000 0.514 57 V N 1.660 121.489 119.914 -0.142 0.000 2.828 57 V HA -0.208 3.912 4.120 -0.001 0.000 0.260 57 V C 1.807 177.869 176.094 -0.053 0.000 1.101 57 V CA 1.222 63.437 62.300 -0.143 0.000 1.123 57 V CB -0.581 30.961 31.823 -0.470 0.000 0.704 57 V HN 0.283 nan 8.190 nan 0.000 0.493 58 Q N 0.646 120.406 119.800 -0.067 0.000 2.436 58 Q HA 0.048 4.387 4.340 -0.001 0.000 0.209 58 Q C 2.037 178.036 176.000 -0.002 0.000 0.965 58 Q CA 1.162 56.956 55.803 -0.016 0.000 0.910 58 Q CB -0.415 28.305 28.738 -0.030 0.000 0.980 58 Q HN 0.706 nan 8.270 nan 0.000 0.491 59 K N -0.906 119.489 120.400 -0.007 0.000 2.432 59 K HA 0.078 4.397 4.320 -0.001 0.000 0.196 59 K C 0.995 177.600 176.600 0.010 0.000 1.038 59 K CA 0.414 56.701 56.287 0.000 0.000 0.986 59 K CB -0.042 32.456 32.500 -0.003 0.000 0.782 59 K HN 0.331 nan 8.250 nan 0.000 0.485 60 G N 2.023 110.835 108.800 0.021 0.000 2.583 60 G HA2 -0.446 3.514 3.960 -0.001 0.000 0.292 60 G HA3 -0.446 3.514 3.960 -0.001 0.000 0.292 60 G C 0.646 175.559 174.900 0.021 0.000 1.203 60 G CA 0.645 45.761 45.100 0.026 0.000 0.987 60 G HN 0.316 nan 8.290 nan 0.000 0.554 61 K N 1.035 121.442 120.400 0.013 0.000 2.360 61 K HA 0.190 4.509 4.320 -0.001 0.000 0.201 61 K C 2.823 179.432 176.600 0.014 0.000 1.046 61 K CA 1.985 58.280 56.287 0.012 0.000 0.945 61 K CB -0.508 31.994 32.500 0.004 0.000 0.750 61 K HN 0.843 nan 8.250 nan 0.000 0.464 62 A N 1.254 124.081 122.820 0.011 0.000 1.969 62 A HA -0.132 4.188 4.320 -0.001 0.000 0.218 62 A C 1.062 178.654 177.584 0.014 0.000 1.169 62 A CA 0.985 53.028 52.037 0.010 0.000 0.635 62 A CB -0.417 18.587 19.000 0.006 0.000 0.810 62 A HN 0.377 nan 8.150 nan 0.000 0.445 63 N N 0.580 119.289 118.700 0.017 0.000 2.439 63 N HA 0.103 4.843 4.740 -0.001 0.000 0.243 63 N C 0.991 176.520 175.510 0.031 0.000 1.088 63 N CA 0.664 53.725 53.050 0.020 0.000 0.940 63 N CB 0.819 39.316 38.487 0.016 0.000 1.180 63 N HN 0.282 nan 8.380 nan 0.000 0.505 64 S N 3.591 119.310 115.700 0.031 0.000 2.423 64 S HA -0.069 4.401 4.470 -0.001 0.000 0.231 64 S C 1.408 176.041 174.600 0.054 0.000 1.014 64 S CA 0.686 58.909 58.200 0.039 0.000 0.965 64 S CB -0.054 63.165 63.200 0.033 0.000 0.785 64 S HN 0.570 nan 8.310 nan 0.000 0.495 65 K N 0.549 120.983 120.400 0.056 0.000 2.147 65 K HA 0.056 4.375 4.320 -0.001 0.000 0.205 65 K C 2.027 178.690 176.600 0.106 0.000 1.049 65 K CA 1.221 57.554 56.287 0.077 0.000 0.936 65 K CB -0.366 32.173 32.500 0.065 0.000 0.722 65 K HN 0.358 nan 8.250 nan 0.000 0.446 66 L N 1.045 122.319 121.223 0.084 0.000 2.131 66 L HA -0.052 4.288 4.340 -0.001 0.000 0.206 66 L C 2.258 179.198 176.870 0.116 0.000 1.087 66 L CA 1.388 56.288 54.840 0.101 0.000 0.767 66 L CB -0.230 41.868 42.059 0.065 0.000 0.917 66 L HN -0.004 nan 8.230 nan 0.000 0.441 67 R N -0.238 120.310 120.500 0.079 0.000 2.073 67 R HA -0.122 4.218 4.340 -0.001 0.000 0.234 67 R C 2.116 178.462 176.300 0.076 0.000 1.134 67 R CA 1.486 57.624 56.100 0.063 0.000 0.952 67 R CB -0.890 29.438 30.300 0.045 0.000 0.850 67 R HN 0.567 nan 8.270 nan 0.000 0.433 68 G N -0.575 108.279 108.800 0.089 0.000 2.440 68 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.218 68 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.218 68 G C 1.302 176.262 174.900 0.100 0.000 1.154 68 G CA 1.383 46.538 45.100 0.092 0.000 0.767 68 G HN 0.508 nan 8.290 nan 0.000 0.552 69 H N 1.113 120.223 119.070 0.066 0.000 2.290 69 H HA 0.078 4.634 4.556 -0.000 0.000 0.298 69 H C 2.723 178.079 175.328 0.047 0.000 1.087 69 H CA 2.256 58.349 56.048 0.075 0.000 1.291 69 H CB -0.359 29.457 29.762 0.090 0.000 1.369 69 H HN 0.277 nan 8.280 nan 0.000 0.492 70 A N 0.735 123.567 122.820 0.019 0.000 1.883 70 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 70 A C 2.627 180.160 177.584 -0.085 0.000 1.186 70 A CA 1.885 53.896 52.037 -0.042 0.000 0.624 70 A CB -0.995 18.014 19.000 0.014 0.000 0.822 70 A HN 0.541 nan 8.150 nan 0.000 0.444 71 I N -0.500 120.057 120.570 -0.022 0.000 2.163 71 I HA -0.262 3.908 4.170 -0.001 0.000 0.243 71 I C 2.648 178.811 176.117 0.077 0.000 1.085 71 I CA 1.883 63.193 61.300 0.018 0.000 1.347 71 I CB -0.742 37.321 38.000 0.106 0.000 1.044 71 I HN 0.275 nan 8.210 nan 0.000 0.408 72 T N 1.341 115.939 114.554 0.074 0.000 2.684 72 T HA -0.221 4.128 4.350 -0.001 0.000 0.267 72 T C 1.949 176.619 174.700 -0.049 0.000 1.036 72 T CA 1.596 63.746 62.100 0.083 0.000 1.148 72 T CB -0.455 68.417 68.868 0.006 0.000 0.863 72 T HN 0.343 nan 8.240 nan 0.000 0.436 73 L N 0.829 121.931 121.223 -0.202 0.000 2.042 73 L HA -0.157 4.183 4.340 -0.001 0.000 0.210 73 L C 2.397 179.137 176.870 -0.216 0.000 1.076 73 L CA 1.630 56.320 54.840 -0.250 0.000 0.749 73 L CB -0.761 41.130 42.059 -0.280 0.000 0.893 73 L HN 0.226 nan 8.230 nan 0.000 0.432 74 T N -1.276 113.172 114.554 -0.175 0.000 2.867 74 T HA -0.160 4.190 4.350 -0.001 0.000 0.268 74 T C 1.532 176.108 174.700 -0.208 0.000 1.057 74 T CA 1.415 63.418 62.100 -0.161 0.000 1.136 74 T CB -0.426 68.337 68.868 -0.175 0.000 0.874 74 T HN 0.372 nan 8.240 nan 0.000 0.466 75 Y N 1.490 121.757 120.300 -0.054 0.000 2.352 75 Y HA 0.157 4.706 4.550 -0.001 0.000 0.292 75 Y C 2.628 178.381 175.900 -0.245 0.000 1.136 75 Y CA 0.121 58.175 58.100 -0.075 0.000 1.227 75 Y CB -0.731 37.710 38.460 -0.033 0.000 0.991 75 Y HN 0.210 nan 8.280 nan 0.000 0.545 76 A N 0.143 122.787 122.820 -0.293 0.000 1.902 76 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 76 A C 2.214 179.285 177.584 -0.855 0.000 1.181 76 A CA 1.520 53.096 52.037 -0.769 0.000 0.623 76 A CB -1.032 17.261 19.000 -1.179 0.000 0.818 76 A HN 0.459 nan 8.150 nan 0.000 0.443 77 L N -0.550 120.342 121.223 -0.552 0.000 2.083 77 L HA -0.220 4.119 4.340 -0.001 0.000 0.209 77 L C 2.487 179.025 176.870 -0.554 0.000 1.083 77 L CA 1.696 56.328 54.840 -0.346 0.000 0.752 77 L CB -0.750 41.277 42.059 -0.054 0.000 0.899 77 L HN 0.617 nan 8.230 nan 0.000 0.433 78 N N 0.197 118.452 118.700 -0.743 0.000 2.104 78 N HA -0.263 4.477 4.740 -0.001 0.000 0.190 78 N C 1.889 177.137 175.510 -0.436 0.000 1.024 78 N CA 1.204 53.728 53.050 -0.876 0.000 0.853 78 N CB 0.028 38.343 38.487 -0.287 0.000 1.008 78 N HN 0.234 nan 8.380 nan 0.000 0.424 79 N N 0.237 118.785 118.700 -0.254 0.000 2.084 79 N HA -0.150 4.590 4.740 -0.001 0.000 0.190 79 N C 1.384 176.903 175.510 0.016 0.000 1.030 79 N CA 1.210 54.208 53.050 -0.086 0.000 0.849 79 N CB -0.414 38.061 38.487 -0.020 0.000 1.012 79 N HN 0.185 nan 8.380 nan 0.000 0.423 80 F N 0.800 120.692 119.950 -0.096 0.000 2.095 80 F HA -0.081 4.446 4.527 -0.001 0.000 0.298 80 F C 2.513 178.218 175.800 -0.157 0.000 1.104 80 F CA 0.525 58.474 58.000 -0.084 0.000 1.232 80 F CB -1.116 37.844 39.000 -0.067 0.000 0.987 80 F HN -0.116 nan 8.300 nan 0.000 0.475 81 V N -0.132 119.746 119.914 -0.059 0.000 2.515 81 V HA -0.235 3.885 4.120 -0.001 0.000 0.250 81 V C 1.744 177.770 176.094 -0.113 0.000 1.058 81 V CA 1.881 64.076 62.300 -0.174 0.000 1.064 81 V CB -0.552 31.046 31.823 -0.375 0.000 0.675 81 V HN 0.195 nan 8.190 nan 0.000 0.461 82 D N -0.223 120.119 120.400 -0.097 0.000 2.363 82 D HA -0.018 4.622 4.640 -0.001 0.000 0.220 82 D C 2.008 178.307 176.300 -0.003 0.000 0.994 82 D CA 0.755 54.733 54.000 -0.036 0.000 0.890 82 D CB 0.188 40.975 40.800 -0.022 0.000 0.906 82 D HN 0.393 nan 8.370 nan 0.000 0.530 83 S N -0.115 115.595 115.700 0.016 0.000 2.556 83 S HA 0.160 4.630 4.470 -0.001 0.000 0.216 83 S C 1.935 176.533 174.600 -0.004 0.000 0.970 83 S CA -0.230 57.988 58.200 0.030 0.000 0.912 83 S CB 0.373 63.624 63.200 0.086 0.000 0.790 83 S HN 0.239 nan 8.310 nan 0.000 0.504 84 L N 1.034 122.241 121.223 -0.027 0.000 2.275 84 L HA -0.032 4.307 4.340 -0.001 0.000 0.215 84 L C 1.505 178.353 176.870 -0.037 0.000 1.119 84 L CA 0.878 55.689 54.840 -0.049 0.000 0.790 84 L CB -0.245 41.773 42.059 -0.069 0.000 0.919 84 L HN 0.186 nan 8.230 nan 0.000 0.443 85 D N -0.926 119.460 120.400 -0.023 0.000 2.350 85 D HA -0.018 4.621 4.640 -0.001 0.000 0.213 85 D C 0.186 176.477 176.300 -0.016 0.000 1.031 85 D CA 0.601 54.589 54.000 -0.019 0.000 0.861 85 D CB 0.350 41.143 40.800 -0.012 0.000 0.926 85 D HN 0.135 nan 8.370 nan 0.000 0.520 86 D N -0.167 120.225 120.400 -0.014 0.000 2.462 86 D HA 0.177 4.816 4.640 -0.001 0.000 0.245 86 D C -1.911 174.380 176.300 -0.016 0.000 1.122 86 D CA -2.269 51.724 54.000 -0.011 0.000 0.864 86 D CB 2.239 43.037 40.800 -0.004 0.000 1.098 86 D HN -0.224 nan 8.370 nan 0.000 0.541 87 P HA -0.171 nan 4.420 nan 0.000 0.216 87 P C 1.351 178.637 177.300 -0.023 0.000 1.153 87 P CA 1.345 64.428 63.100 -0.028 0.000 0.858 87 P CB 0.201 31.884 31.700 -0.029 0.000 0.789 88 S N -0.845 114.846 115.700 -0.016 0.000 2.428 88 S HA -0.132 4.337 4.470 -0.001 0.000 0.230 88 S C 2.137 176.734 174.600 -0.006 0.000 1.014 88 S CA 0.686 58.878 58.200 -0.013 0.000 0.957 88 S CB -0.792 62.402 63.200 -0.011 0.000 0.784 88 S HN 0.040 nan 8.310 nan 0.000 0.499 89 R N 0.332 120.832 120.500 0.000 0.000 2.062 89 R HA 0.096 4.435 4.340 -0.001 0.000 0.229 89 R C 2.347 178.665 176.300 0.030 0.000 1.128 89 R CA 1.145 57.254 56.100 0.015 0.000 0.960 89 R CB -0.527 29.784 30.300 0.019 0.000 0.855 89 R HN 0.417 nan 8.270 nan 0.000 0.432 90 L N 1.827 123.059 121.223 0.015 0.000 2.042 90 L HA -0.184 4.156 4.340 -0.001 0.000 0.210 90 L C 2.271 179.141 176.870 0.000 0.000 1.076 90 L CA 1.948 56.794 54.840 0.010 0.000 0.749 90 L CB -0.493 41.536 42.059 -0.050 0.000 0.893 90 L HN 0.160 nan 8.230 nan 0.000 0.432 91 K N -0.989 119.401 120.400 -0.016 0.000 2.025 91 K HA -0.198 4.122 4.320 -0.001 0.000 0.207 91 K C 2.346 178.944 176.600 -0.003 0.000 1.049 91 K CA 1.720 57.994 56.287 -0.022 0.000 0.933 91 K CB -0.344 32.140 32.500 -0.027 0.000 0.714 91 K HN 0.700 nan 8.250 nan 0.000 0.438 92 C N -1.042 118.260 119.300 0.003 0.000 2.468 92 C HA 0.133 4.592 4.460 -0.001 0.000 0.277 92 C C 2.296 177.288 174.990 0.003 0.000 1.400 92 C CA -0.282 58.733 59.018 -0.005 0.000 1.770 92 C CB -0.639 27.094 27.740 -0.013 0.000 1.905 92 C HN 0.193 nan 8.230 nan 0.000 0.519 93 V N 1.493 121.444 119.914 0.062 0.000 2.307 93 V HA -0.148 3.972 4.120 -0.001 0.000 0.245 93 V C 2.873 179.125 176.094 0.265 0.000 1.045 93 V CA 2.254 64.636 62.300 0.138 0.000 1.024 93 V CB -0.600 31.395 31.823 0.286 0.000 0.651 93 V HN 0.512 nan 8.190 nan 0.000 0.449 94 V N -0.118 119.950 119.914 0.257 0.000 2.343 94 V HA -0.285 3.835 4.120 -0.001 0.000 0.247 94 V C 2.388 178.553 176.094 0.119 0.000 1.051 94 V CA 2.127 64.556 62.300 0.214 0.000 1.036 94 V CB -0.649 31.147 31.823 -0.045 0.000 0.654 94 V HN 0.615 nan 8.190 nan 0.000 0.451 95 E N -0.064 120.157 120.200 0.035 0.000 2.153 95 E HA -0.266 4.084 4.350 -0.001 0.000 0.194 95 E C 2.164 178.752 176.600 -0.020 0.000 0.988 95 E CA 1.354 57.754 56.400 -0.001 0.000 0.811 95 E CB -0.103 29.585 29.700 -0.020 0.000 0.746 95 E HN 0.516 nan 8.360 nan 0.000 0.466 96 K N 0.764 121.112 120.400 -0.088 0.000 2.001 96 K HA -0.149 4.170 4.320 -0.001 0.000 0.208 96 K C 1.592 178.063 176.600 -0.216 0.000 1.048 96 K CA 1.483 57.634 56.287 -0.228 0.000 0.932 96 K CB -0.477 31.786 32.500 -0.395 0.000 0.715 96 K HN -0.004 nan 8.250 nan 0.000 0.437 97 F N 0.984 121.027 119.950 0.155 0.000 2.234 97 F HA 0.080 4.607 4.527 -0.001 0.000 0.299 97 F C 2.342 178.310 175.800 0.279 0.000 1.087 97 F CA 0.930 59.069 58.000 0.231 0.000 1.340 97 F CB -0.991 38.188 39.000 0.299 0.000 1.031 97 F HN 0.193 nan 8.300 nan 0.000 0.500 98 A N -0.044 122.932 122.820 0.260 0.000 1.902 98 A HA -0.136 4.183 4.320 -0.001 0.000 0.217 98 A C 2.422 180.090 177.584 0.139 0.000 1.181 98 A CA 1.885 53.998 52.037 0.127 0.000 0.623 98 A CB -1.230 17.772 19.000 0.004 0.000 0.818 98 A HN 0.169 nan 8.150 nan 0.000 0.443 99 V N 0.921 120.886 119.914 0.084 0.000 2.332 99 V HA -0.341 3.778 4.120 -0.001 0.000 0.248 99 V C 2.115 178.242 176.094 0.056 0.000 1.055 99 V CA 2.421 64.748 62.300 0.046 0.000 1.038 99 V CB -1.233 30.591 31.823 0.002 0.000 0.651 99 V HN 0.700 nan 8.190 nan 0.000 0.450 100 N N -0.789 117.958 118.700 0.079 0.000 2.289 100 N HA -0.173 4.567 4.740 -0.001 0.000 0.184 100 N C 1.694 177.116 175.510 -0.148 0.000 1.016 100 N CA 1.301 54.345 53.050 -0.009 0.000 0.872 100 N CB -0.206 38.294 38.487 0.022 0.000 0.973 100 N HN 0.629 nan 8.380 nan 0.000 0.433 101 H N -0.154 118.989 119.070 0.122 0.000 2.465 101 H HA 0.201 4.757 4.556 -0.001 0.000 0.289 101 H C 1.796 177.155 175.328 0.050 0.000 1.022 101 H CA 0.483 56.594 56.048 0.106 0.000 1.340 101 H CB 0.194 30.044 29.762 0.146 0.000 1.437 101 H HN 0.128 nan 8.280 nan 0.000 0.539 102 I N 0.633 121.269 120.570 0.110 0.000 2.315 102 I HA -0.245 3.925 4.170 -0.001 0.000 0.248 102 I C 1.406 177.545 176.117 0.036 0.000 1.117 102 I CA 0.848 62.184 61.300 0.060 0.000 1.404 102 I CB -0.037 37.988 38.000 0.042 0.000 1.071 102 I HN 0.296 nan 8.210 nan 0.000 0.419 103 N N 0.894 119.607 118.700 0.023 0.000 2.364 103 N HA -0.153 4.586 4.740 -0.001 0.000 0.183 103 N C 1.540 177.055 175.510 0.008 0.000 1.022 103 N CA 1.017 54.073 53.050 0.010 0.000 0.883 103 N CB -0.224 38.264 38.487 0.001 0.000 0.965 103 N HN 0.234 nan 8.380 nan 0.000 0.438 104 R N 0.558 121.060 120.500 0.003 0.000 2.393 104 R HA 0.235 4.575 4.340 -0.001 0.000 0.244 104 R C -0.203 176.120 176.300 0.038 0.000 0.920 104 R CA -0.070 56.033 56.100 0.006 0.000 1.076 104 R CB 0.179 30.458 30.300 -0.036 0.000 1.119 104 R HN 0.044 nan 8.270 nan 0.000 0.524 105 K N 0.758 121.186 120.400 0.047 0.000 3.096 105 K HA -0.159 4.161 4.320 -0.001 0.000 0.266 105 K C -0.705 175.932 176.600 0.062 0.000 1.043 105 K CA 0.486 56.810 56.287 0.061 0.000 0.758 105 K CB -1.134 31.411 32.500 0.074 0.000 1.260 105 K HN 0.139 nan 8.250 nan 0.000 0.481 106 I N 1.756 122.352 120.570 0.044 0.000 2.304 106 I HA 0.064 4.233 4.170 -0.001 0.000 0.291 106 I C 1.425 177.577 176.117 0.058 0.000 1.018 106 I CA -0.131 61.166 61.300 -0.004 0.000 1.260 106 I CB 1.004 39.047 38.000 0.072 0.000 1.390 106 I HN 0.211 nan 8.210 nan 0.000 0.475 107 S N 4.403 120.130 115.700 0.044 0.000 2.641 107 S HA 0.357 4.827 4.470 -0.001 0.000 0.261 107 S C 1.403 176.047 174.600 0.072 0.000 1.257 107 S CA -0.074 58.158 58.200 0.054 0.000 0.983 107 S CB 1.113 64.347 63.200 0.058 0.000 0.990 107 S HN 0.754 nan 8.310 nan 0.000 0.572 108 G N 0.012 108.841 108.800 0.049 0.000 2.422 108 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.218 108 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.218 108 G C 0.989 175.960 174.900 0.118 0.000 1.146 108 G CA 0.727 45.862 45.100 0.058 0.000 0.769 108 G HN 0.775 nan 8.290 nan 0.000 0.547 109 D N 0.961 121.414 120.400 0.088 0.000 2.097 109 D HA -0.060 4.580 4.640 -0.001 0.000 0.197 109 D C 2.902 179.257 176.300 0.093 0.000 0.984 109 D CA 1.223 55.275 54.000 0.086 0.000 0.826 109 D CB -0.194 40.649 40.800 0.071 0.000 0.973 109 D HN 0.293 nan 8.370 nan 0.000 0.460 110 A N 0.818 123.689 122.820 0.085 0.000 1.902 110 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 110 A C 2.073 179.680 177.584 0.038 0.000 1.181 110 A CA 0.992 53.058 52.037 0.048 0.000 0.623 110 A CB -1.065 17.908 19.000 -0.046 0.000 0.818 110 A HN 0.218 nan 8.150 nan 0.000 0.443 111 F N 1.134 121.050 119.950 -0.057 0.000 2.161 111 F HA -0.085 4.442 4.527 -0.000 0.000 0.300 111 F C 2.263 178.050 175.800 -0.023 0.000 1.089 111 F CA 1.481 59.446 58.000 -0.059 0.000 1.282 111 F CB -0.431 38.520 39.000 -0.082 0.000 1.010 111 F HN 0.227 nan 8.300 nan 0.000 0.485 112 G N -0.839 108.041 108.800 0.132 0.000 2.625 112 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.214 112 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.214 112 G C 1.719 176.620 174.900 0.001 0.000 1.132 112 G CA 0.485 45.631 45.100 0.078 0.000 0.782 112 G HN 0.546 nan 8.290 nan 0.000 0.538 113 A N 0.632 123.439 122.820 -0.021 0.000 2.070 113 A HA 0.024 4.344 4.320 -0.001 0.000 0.220 113 A C 2.154 179.695 177.584 -0.072 0.000 1.159 113 A CA 1.041 53.067 52.037 -0.019 0.000 0.656 113 A CB -0.226 18.784 19.000 0.017 0.000 0.800 113 A HN 0.368 nan 8.150 nan 0.000 0.453 114 I N -0.369 120.108 120.570 -0.156 0.000 2.614 114 I HA -0.141 4.028 4.170 -0.001 0.000 0.258 114 I C 2.100 178.153 176.117 -0.107 0.000 1.189 114 I CA 0.856 62.047 61.300 -0.182 0.000 1.462 114 I CB -0.057 37.754 38.000 -0.315 0.000 1.092 114 I HN 0.127 nan 8.210 nan 0.000 0.442 115 V N 0.571 120.456 119.914 -0.050 0.000 2.287 115 V HA -0.265 3.854 4.120 -0.001 0.000 0.248 115 V C 2.524 178.613 176.094 -0.009 0.000 1.053 115 V CA 1.923 64.223 62.300 -0.000 0.000 1.027 115 V CB -0.788 31.057 31.823 0.037 0.000 0.646 115 V HN 0.402 nan 8.190 nan 0.000 0.447 116 E N -0.468 119.721 120.200 -0.018 0.000 2.028 116 E HA -0.121 4.228 4.350 -0.001 0.000 0.191 116 E C 0.352 176.917 176.600 -0.059 0.000 0.988 116 E CA 1.440 57.826 56.400 -0.024 0.000 0.799 116 E CB -1.893 27.796 29.700 -0.017 0.000 0.755 116 E HN 0.472 nan 8.360 nan 0.000 0.447 117 P HA -0.196 nan 4.420 nan 0.000 0.216 117 P C 1.668 178.883 177.300 -0.143 0.000 1.154 117 P CA 1.624 64.650 63.100 -0.123 0.000 0.865 117 P CB -0.116 31.491 31.700 -0.154 0.000 0.789 118 M N -0.168 119.347 119.600 -0.142 0.000 2.117 118 M HA -0.149 4.331 4.480 -0.001 0.000 0.262 118 M C 1.991 178.206 176.300 -0.142 0.000 1.065 118 M CA 1.823 57.016 55.300 -0.179 0.000 1.114 118 M CB -0.954 31.548 32.600 -0.164 0.000 1.361 118 M HN -0.288 nan 8.290 nan 0.000 0.408 119 K N -0.504 119.857 120.400 -0.066 0.000 2.057 119 K HA -0.183 4.137 4.320 -0.001 0.000 0.207 119 K C 1.730 178.239 176.600 -0.153 0.000 1.049 119 K CA 1.550 57.821 56.287 -0.027 0.000 0.931 119 K CB -0.099 32.417 32.500 0.027 0.000 0.714 119 K HN 0.343 nan 8.250 nan 0.000 0.440 120 E N 0.119 120.228 120.200 -0.153 0.000 2.107 120 E HA -0.103 4.246 4.350 -0.001 0.000 0.191 120 E C 2.050 178.538 176.600 -0.185 0.000 0.982 120 E CA 1.314 57.605 56.400 -0.182 0.000 0.809 120 E CB -0.393 29.226 29.700 -0.135 0.000 0.756 120 E HN 0.356 nan 8.360 nan 0.000 0.459 121 T N 2.148 116.600 114.554 -0.170 0.000 2.684 121 T HA -0.124 4.226 4.350 -0.001 0.000 0.267 121 T C 2.153 176.759 174.700 -0.158 0.000 1.036 121 T CA 0.980 62.980 62.100 -0.167 0.000 1.148 121 T CB -0.276 68.478 68.868 -0.190 0.000 0.863 121 T HN 0.086 nan 8.240 nan 0.000 0.436 122 L N 0.354 121.487 121.223 -0.150 0.000 2.083 122 L HA -0.090 4.250 4.340 -0.001 0.000 0.209 122 L C 2.668 179.487 176.870 -0.085 0.000 1.083 122 L CA 1.337 56.150 54.840 -0.046 0.000 0.752 122 L CB -0.456 41.672 42.059 0.115 0.000 0.899 122 L HN 0.221 nan 8.230 nan 0.000 0.433 123 K N 0.111 120.280 120.400 -0.385 0.000 2.026 123 K HA -0.149 4.170 4.320 -0.001 0.000 0.208 123 K C 2.268 178.753 176.600 -0.191 0.000 1.048 123 K CA 1.436 57.425 56.287 -0.497 0.000 0.929 123 K CB -0.309 31.824 32.500 -0.611 0.000 0.713 123 K HN 0.282 nan 8.250 nan 0.000 0.439 124 A N 1.662 124.386 122.820 -0.160 0.000 1.902 124 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 124 A C 1.998 179.545 177.584 -0.062 0.000 1.181 124 A CA 1.293 53.270 52.037 -0.101 0.000 0.623 124 A CB -0.291 18.647 19.000 -0.102 0.000 0.818 124 A HN 0.211 nan 8.150 nan 0.000 0.443 125 R N -1.473 118.992 120.500 -0.058 0.000 2.246 125 R HA 0.259 4.599 4.340 -0.001 0.000 0.199 125 R C 1.480 177.789 176.300 0.016 0.000 0.984 125 R CA 0.736 56.814 56.100 -0.037 0.000 1.015 125 R CB -0.082 30.177 30.300 -0.069 0.000 0.930 125 R HN 0.499 nan 8.270 nan 0.000 0.475 126 M N -0.344 119.297 119.600 0.068 0.000 2.382 126 M HA 0.159 4.638 4.480 -0.001 0.000 0.247 126 M C 1.093 177.511 176.300 0.197 0.000 1.104 126 M CA 0.303 55.698 55.300 0.159 0.000 1.030 126 M CB 0.731 33.477 32.600 0.242 0.000 1.424 126 M HN 0.305 nan 8.290 nan 0.000 0.486 127 G N 1.908 110.772 108.800 0.107 0.000 2.660 127 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.321 127 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.321 127 G C 0.579 175.520 174.900 0.069 0.000 1.246 127 G CA 0.639 45.779 45.100 0.066 0.000 1.000 127 G HN 0.454 nan 8.290 nan 0.000 0.550 128 N N 0.246 118.931 118.700 -0.025 0.000 2.521 128 N HA 0.052 4.792 4.740 -0.001 0.000 0.188 128 N C 1.534 176.957 175.510 -0.145 0.000 1.146 128 N CA 0.922 53.899 53.050 -0.121 0.000 0.893 128 N CB -0.074 38.253 38.487 -0.266 0.000 0.975 128 N HN 0.561 nan 8.380 nan 0.000 0.451 129 Y N -0.925 119.420 120.300 0.074 0.000 2.482 129 Y HA 0.083 4.632 4.550 -0.001 0.000 0.270 129 Y C 0.503 176.446 175.900 0.072 0.000 1.152 129 Y CA -0.584 57.551 58.100 0.057 0.000 1.292 129 Y CB -0.387 38.099 38.460 0.044 0.000 1.070 129 Y HN -0.000 nan 8.280 nan 0.000 0.528 130 Y N 2.134 122.513 120.300 0.133 0.000 2.597 130 Y HA 0.276 4.826 4.550 -0.000 0.000 0.336 130 Y C 0.473 176.417 175.900 0.073 0.000 1.216 130 Y CA -0.275 57.881 58.100 0.094 0.000 1.463 130 Y CB 0.485 38.979 38.460 0.056 0.000 1.303 130 Y HN 0.022 nan 8.280 nan 0.000 0.576 131 S N 3.150 118.332 115.700 -0.864 0.000 2.618 131 S HA 0.301 4.770 4.470 -0.001 0.000 0.277 131 S C -0.220 173.838 174.600 -0.902 0.000 1.138 131 S CA -0.879 56.949 58.200 -0.620 0.000 0.844 131 S CB 1.704 64.759 63.200 -0.243 0.000 1.127 131 S HN 0.737 nan 8.310 nan 0.000 0.474 132 D N 0.489 120.641 120.400 -0.414 0.000 2.348 132 D HA -0.044 4.596 4.640 -0.001 0.000 0.216 132 D C 0.381 176.611 176.300 -0.117 0.000 0.970 132 D CA 0.747 54.637 54.000 -0.184 0.000 0.889 132 D CB -0.026 40.776 40.800 0.003 0.000 0.912 132 D HN 0.514 nan 8.370 nan 0.000 0.524 133 D N 0.192 120.509 120.400 -0.139 0.000 2.178 133 D HA -0.099 4.540 4.640 -0.001 0.000 0.201 133 D C 2.265 178.539 176.300 -0.043 0.000 0.980 133 D CA 0.361 54.318 54.000 -0.071 0.000 0.842 133 D CB 0.046 40.808 40.800 -0.063 0.000 0.948 133 D HN 0.096 nan 8.370 nan 0.000 0.472 134 V N 1.219 121.079 119.914 -0.089 0.000 2.358 134 V HA -0.185 3.935 4.120 -0.001 0.000 0.246 134 V C 2.517 178.742 176.094 0.218 0.000 1.047 134 V CA 1.651 63.986 62.300 0.057 0.000 1.035 134 V CB -0.722 31.120 31.823 0.032 0.000 0.658 134 V HN 0.170 nan 8.190 nan 0.000 0.452 135 A N 0.592 123.509 122.820 0.161 0.000 1.933 135 A HA -0.110 4.210 4.320 -0.001 0.000 0.218 135 A C 2.408 180.124 177.584 0.219 0.000 1.175 135 A CA 1.990 54.194 52.037 0.279 0.000 0.628 135 A CB -1.218 17.954 19.000 0.287 0.000 0.814 135 A HN 0.527 nan 8.150 nan 0.000 0.444 136 G N -0.431 108.441 108.800 0.121 0.000 2.421 136 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.216 136 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.216 136 G C 1.790 176.728 174.900 0.065 0.000 1.171 136 G CA 1.577 46.724 45.100 0.079 0.000 0.775 136 G HN 0.823 nan 8.290 nan 0.000 0.543 137 A N 0.231 123.069 122.820 0.030 0.000 1.892 137 A HA -0.127 4.193 4.320 -0.001 0.000 0.218 137 A C 2.228 179.746 177.584 -0.109 0.000 1.188 137 A CA 1.679 53.664 52.037 -0.086 0.000 0.631 137 A CB -0.813 18.078 19.000 -0.180 0.000 0.822 137 A HN 0.548 nan 8.150 nan 0.000 0.447 138 W N -0.573 120.750 121.300 0.038 0.000 2.388 138 W HA 0.018 4.678 4.660 -0.000 0.000 0.294 138 W C 2.778 179.319 176.519 0.038 0.000 1.212 138 W CA 1.219 58.593 57.345 0.049 0.000 1.271 138 W CB -0.139 29.364 29.460 0.072 0.000 1.126 138 W HN 0.400 nan 8.180 nan 0.000 0.535 139 A N 0.332 123.293 122.820 0.236 0.000 1.933 139 A HA -0.083 4.237 4.320 -0.001 0.000 0.218 139 A C 2.034 179.672 177.584 0.091 0.000 1.175 139 A CA 2.151 54.277 52.037 0.149 0.000 0.628 139 A CB -1.194 17.872 19.000 0.110 0.000 0.814 139 A HN 0.197 nan 8.150 nan 0.000 0.444 140 A N -0.465 122.382 122.820 0.045 0.000 1.877 140 A HA -0.035 4.285 4.320 -0.001 0.000 0.216 140 A C 2.127 179.691 177.584 -0.033 0.000 1.186 140 A CA 1.700 53.733 52.037 -0.007 0.000 0.620 140 A CB -0.638 18.337 19.000 -0.043 0.000 0.822 140 A HN 0.644 nan 8.150 nan 0.000 0.443 141 L N -0.090 121.102 121.223 -0.052 0.000 2.046 141 L HA -0.100 4.239 4.340 -0.001 0.000 0.208 141 L C 2.347 179.191 176.870 -0.044 0.000 1.077 141 L CA 1.731 56.504 54.840 -0.113 0.000 0.747 141 L CB -0.396 41.569 42.059 -0.157 0.000 0.896 141 L HN 0.149 nan 8.230 nan 0.000 0.432 142 V N -0.047 119.930 119.914 0.105 0.000 2.490 142 V HA -0.201 3.919 4.120 -0.001 0.000 0.250 142 V C 2.571 178.744 176.094 0.131 0.000 1.061 142 V CA 1.595 64.020 62.300 0.208 0.000 1.064 142 V CB -1.444 30.521 31.823 0.237 0.000 0.670 142 V HN 0.650 nan 8.190 nan 0.000 0.461 143 G N -0.144 108.689 108.800 0.055 0.000 2.432 143 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.219 143 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.219 143 G C 1.602 176.476 174.900 -0.043 0.000 1.135 143 G CA 1.235 46.344 45.100 0.014 0.000 0.767 143 G HN 0.430 nan 8.290 nan 0.000 0.550 144 V N 0.507 120.365 119.914 -0.093 0.000 2.427 144 V HA -0.133 3.987 4.120 -0.001 0.000 0.248 144 V C 2.952 178.945 176.094 -0.168 0.000 1.051 144 V CA 1.376 63.593 62.300 -0.138 0.000 1.048 144 V CB -0.193 31.513 31.823 -0.196 0.000 0.666 144 V HN 0.259 nan 8.190 nan 0.000 0.456 145 V N -0.610 119.176 119.914 -0.215 0.000 2.453 145 V HA -0.236 3.884 4.120 -0.001 0.000 0.247 145 V C 2.399 178.255 176.094 -0.397 0.000 1.048 145 V CA 1.569 63.660 62.300 -0.349 0.000 1.049 145 V CB -0.693 30.793 31.823 -0.562 0.000 0.672 145 V HN 0.532 nan 8.190 nan 0.000 0.457 146 Q N 0.066 119.713 119.800 -0.256 0.000 2.170 146 Q HA -0.131 4.209 4.340 -0.001 0.000 0.203 146 Q C 2.182 178.121 176.000 -0.102 0.000 0.976 146 Q CA 1.656 57.373 55.803 -0.144 0.000 0.858 146 Q CB -0.284 28.457 28.738 0.005 0.000 0.907 146 Q HN 0.671 nan 8.270 nan 0.000 0.433 147 A N -0.191 122.574 122.820 -0.091 0.000 2.238 147 A HA 0.235 4.555 4.320 -0.001 0.000 0.208 147 A C 1.742 179.282 177.584 -0.073 0.000 1.177 147 A CA 0.857 52.855 52.037 -0.066 0.000 0.804 147 A CB 0.026 18.993 19.000 -0.055 0.000 0.823 147 A HN 0.318 nan 8.150 nan 0.000 0.482 148 A N -0.875 121.883 122.820 -0.104 0.000 2.252 148 A HA 0.556 4.876 4.320 -0.001 0.000 0.213 148 A C 0.835 178.371 177.584 -0.081 0.000 1.188 148 A CA -0.083 51.903 52.037 -0.086 0.000 0.863 148 A CB -0.025 18.920 19.000 -0.092 0.000 0.893 148 A HN 0.393 nan 8.150 nan 0.000 0.495 149 L N 0.000 121.160 121.223 -0.105 0.000 2.949 149 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 149 L CA 0.000 54.796 54.840 -0.073 0.000 0.813 149 L CB 0.000 41.989 42.059 -0.116 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502