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 1j3a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRIINADGLI LGRLASRVAK MLLEGEEVVI VNAEKAVITG NREVIFSKYK DATA SEQUENCE QRTXXXXXXX XXXXXXYPKR SDEIVRRTIR GMLPWKTDRG RKAFRRLKVY DATA SEQUENCE VGIPKEFQDK QLETIVEAHV SRLSRPKYVT VGEVAKFLGG KF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 R N 1.524 122.027 120.500 0.005 0.000 2.480 2 R HA 0.802 5.171 4.340 0.049 0.000 0.306 2 R C -1.877 174.402 176.300 -0.035 0.000 0.958 2 R CA -0.535 55.560 56.100 -0.008 0.000 0.861 2 R CB 1.467 31.761 30.300 -0.011 0.000 1.171 2 R HN 0.821 nan 8.270 nan 0.000 0.445 3 I N 6.245 126.791 120.570 -0.041 0.000 2.321 3 I HA 0.328 4.527 4.170 0.049 0.000 0.291 3 I C -0.132 175.941 176.117 -0.073 0.000 0.998 3 I CA -0.565 60.678 61.300 -0.094 0.000 1.227 3 I CB 1.539 39.481 38.000 -0.097 0.000 1.368 3 I HN 0.455 nan 8.210 nan 0.000 0.466 4 I N 5.698 126.216 120.570 -0.087 0.000 2.404 4 I HA 0.243 4.442 4.170 0.049 0.000 0.293 4 I C -0.028 176.050 176.117 -0.064 0.000 0.992 4 I CA -0.635 60.626 61.300 -0.066 0.000 1.149 4 I CB 1.554 39.515 38.000 -0.065 0.000 1.315 4 I HN 0.522 nan 8.210 nan 0.000 0.446 5 N N 4.988 123.661 118.700 -0.044 0.000 2.406 5 N HA 0.262 5.031 4.740 0.049 0.000 0.251 5 N C 0.486 175.976 175.510 -0.033 0.000 1.069 5 N CA -0.147 52.886 53.050 -0.029 0.000 0.947 5 N CB 1.713 40.197 38.487 -0.006 0.000 1.111 5 N HN 0.740 nan 8.380 nan 0.000 0.497 6 A N 2.900 125.700 122.820 -0.033 0.000 2.235 6 A HA -0.031 4.318 4.320 0.049 0.000 0.208 6 A C 0.648 178.216 177.584 -0.027 0.000 1.172 6 A CA -0.048 51.966 52.037 -0.038 0.000 0.786 6 A CB -0.329 18.652 19.000 -0.032 0.000 0.804 6 A HN 0.695 nan 8.150 nan 0.000 0.479 7 D N 0.304 120.700 120.400 -0.007 0.000 2.502 7 D HA 0.268 4.937 4.640 0.049 0.000 0.249 7 D C 1.392 177.698 176.300 0.011 0.000 1.188 7 D CA 1.635 55.640 54.000 0.007 0.000 0.890 7 D CB -0.119 40.694 40.800 0.022 0.000 1.140 7 D HN 0.550 nan 8.370 nan 0.000 0.505 8 G N 3.205 111.993 108.800 -0.020 0.000 2.162 8 G HA2 -0.248 3.741 3.960 0.049 0.000 0.260 8 G HA3 -0.248 3.741 3.960 0.049 0.000 0.260 8 G C 0.403 175.265 174.900 -0.062 0.000 0.976 8 G CA 0.363 45.435 45.100 -0.047 0.000 0.655 8 G HN 0.524 nan 8.290 nan 0.000 0.533 9 L N 0.757 121.932 121.223 -0.081 0.000 2.312 9 L HA 0.514 4.884 4.340 0.049 0.000 0.281 9 L C 1.131 177.939 176.870 -0.102 0.000 1.070 9 L CA -1.065 53.707 54.840 -0.113 0.000 0.805 9 L CB 1.292 43.275 42.059 -0.128 0.000 1.174 9 L HN 0.024 nan 8.230 nan 0.000 0.434 10 I N 3.330 123.843 120.570 -0.096 0.000 2.587 10 I HA -0.123 4.076 4.170 0.049 0.000 0.284 10 I C 1.237 177.331 176.117 -0.039 0.000 1.134 10 I CA -0.165 61.094 61.300 -0.068 0.000 1.410 10 I CB 0.928 38.898 38.000 -0.050 0.000 1.392 10 I HN 0.623 nan 8.210 nan 0.000 0.545 11 L N 7.341 128.555 121.223 -0.016 0.000 1.997 11 L HA -0.174 4.195 4.340 0.049 0.000 0.216 11 L C 2.246 179.124 176.870 0.014 0.000 1.074 11 L CA 2.504 57.348 54.840 0.007 0.000 0.763 11 L CB -0.988 41.096 42.059 0.042 0.000 0.890 11 L HN 0.748 nan 8.230 nan 0.000 0.434 12 G N -1.161 107.652 108.800 0.022 0.000 2.440 12 G HA2 -0.261 3.728 3.960 0.049 0.000 0.218 12 G HA3 -0.261 3.728 3.960 0.049 0.000 0.218 12 G C 1.734 176.635 174.900 0.002 0.000 1.154 12 G CA 0.863 45.974 45.100 0.019 0.000 0.767 12 G HN 0.445 nan 8.290 nan 0.000 0.552 13 R N -0.581 119.913 120.500 -0.011 0.000 2.073 13 R HA 0.064 4.434 4.340 0.049 0.000 0.229 13 R C 2.470 178.752 176.300 -0.030 0.000 1.120 13 R CA 0.988 57.075 56.100 -0.021 0.000 0.967 13 R CB -0.536 29.745 30.300 -0.032 0.000 0.862 13 R HN 0.383 nan 8.270 nan 0.000 0.436 14 L N 1.043 122.244 121.223 -0.037 0.000 2.017 14 L HA -0.102 4.267 4.340 0.049 0.000 0.208 14 L C 2.258 179.114 176.870 -0.025 0.000 1.073 14 L CA 2.058 56.873 54.840 -0.043 0.000 0.745 14 L CB -0.684 41.347 42.059 -0.047 0.000 0.894 14 L HN 0.113 nan 8.230 nan 0.000 0.432 15 A N -0.635 122.178 122.820 -0.011 0.000 1.902 15 A HA -0.206 4.144 4.320 0.049 0.000 0.217 15 A C 2.476 180.060 177.584 -0.001 0.000 1.181 15 A CA 2.177 54.214 52.037 -0.001 0.000 0.623 15 A CB -1.190 17.816 19.000 0.010 0.000 0.818 15 A HN 0.706 nan 8.150 nan 0.000 0.443 16 S N -0.472 115.227 115.700 -0.003 0.000 2.368 16 S HA -0.166 4.333 4.470 0.049 0.000 0.225 16 S C 2.047 176.646 174.600 -0.003 0.000 1.030 16 S CA 1.121 59.321 58.200 -0.001 0.000 0.999 16 S CB -0.422 62.776 63.200 -0.003 0.000 0.844 16 S HN 0.478 nan 8.310 nan 0.000 0.459 17 R N 0.900 121.393 120.500 -0.011 0.000 2.092 17 R HA 0.144 4.514 4.340 0.049 0.000 0.231 17 R C 2.425 178.720 176.300 -0.009 0.000 1.119 17 R CA 1.098 57.191 56.100 -0.013 0.000 0.970 17 R CB -1.392 28.893 30.300 -0.025 0.000 0.864 17 R HN 0.456 nan 8.270 nan 0.000 0.440 18 V N 1.187 121.095 119.914 -0.010 0.000 2.427 18 V HA -0.179 3.971 4.120 0.049 0.000 0.248 18 V C 2.504 178.605 176.094 0.012 0.000 1.051 18 V CA 1.646 63.943 62.300 -0.005 0.000 1.048 18 V CB -0.757 31.059 31.823 -0.011 0.000 0.666 18 V HN 0.289 nan 8.190 nan 0.000 0.456 19 A N -0.185 122.645 122.820 0.017 0.000 1.908 19 A HA -0.289 4.060 4.320 0.049 0.000 0.218 19 A C 2.338 179.940 177.584 0.030 0.000 1.181 19 A CA 2.284 54.340 52.037 0.031 0.000 0.627 19 A CB -0.476 18.538 19.000 0.023 0.000 0.818 19 A HN 0.518 nan 8.150 nan 0.000 0.445 20 K N -0.932 119.479 120.400 0.018 0.000 2.057 20 K HA -0.090 4.259 4.320 0.049 0.000 0.207 20 K C 2.092 178.702 176.600 0.018 0.000 1.049 20 K CA 1.611 57.908 56.287 0.017 0.000 0.931 20 K CB -0.242 32.263 32.500 0.010 0.000 0.714 20 K HN 0.529 nan 8.250 nan 0.000 0.440 21 M N 0.583 120.191 119.600 0.013 0.000 2.117 21 M HA -0.182 4.328 4.480 0.049 0.000 0.262 21 M C 2.088 178.399 176.300 0.019 0.000 1.065 21 M CA 1.504 56.811 55.300 0.011 0.000 1.114 21 M CB -0.259 32.342 32.600 0.002 0.000 1.361 21 M HN 0.145 nan 8.290 nan 0.000 0.408 22 L N -0.108 121.132 121.223 0.028 0.000 2.046 22 L HA -0.202 4.167 4.340 0.049 0.000 0.208 22 L C 2.323 179.222 176.870 0.048 0.000 1.077 22 L CA 1.079 55.944 54.840 0.041 0.000 0.747 22 L CB -0.615 41.482 42.059 0.063 0.000 0.896 22 L HN 0.330 nan 8.230 nan 0.000 0.432 23 L N -0.508 120.744 121.223 0.047 0.000 2.201 23 L HA -0.163 4.207 4.340 0.049 0.000 0.212 23 L C 1.982 178.873 176.870 0.035 0.000 1.105 23 L CA 1.007 55.875 54.840 0.046 0.000 0.775 23 L CB -0.311 41.773 42.059 0.042 0.000 0.913 23 L HN 0.305 nan 8.230 nan 0.000 0.440 24 E N -0.292 119.924 120.200 0.028 0.000 2.476 24 E HA 0.055 4.434 4.350 0.049 0.000 0.191 24 E C 1.267 177.880 176.600 0.022 0.000 1.064 24 E CA 0.483 56.896 56.400 0.022 0.000 0.866 24 E CB 0.264 29.975 29.700 0.017 0.000 0.952 24 E HN 0.531 nan 8.360 nan 0.000 0.492 25 G N 1.916 110.732 108.800 0.026 0.000 2.157 25 G HA2 -0.268 3.721 3.960 0.049 0.000 0.239 25 G HA3 -0.268 3.721 3.960 0.049 0.000 0.239 25 G C -0.075 174.838 174.900 0.021 0.000 0.982 25 G CA -0.182 44.933 45.100 0.025 0.000 0.650 25 G HN 0.294 nan 8.290 nan 0.000 0.527 26 E N 0.572 120.784 120.200 0.019 0.000 2.343 26 E HA 0.439 4.819 4.350 0.049 0.000 0.269 26 E C -0.025 176.582 176.600 0.012 0.000 1.047 26 E CA -0.310 56.098 56.400 0.014 0.000 0.874 26 E CB 0.935 30.640 29.700 0.009 0.000 1.033 26 E HN 0.453 nan 8.360 nan 0.000 0.409 27 E N 1.535 121.741 120.200 0.011 0.000 2.167 27 E HA 0.259 4.639 4.350 0.049 0.000 0.284 27 E C -1.099 175.498 176.600 -0.005 0.000 1.016 27 E CA -0.407 55.997 56.400 0.007 0.000 0.817 27 E CB 1.441 31.153 29.700 0.019 0.000 1.080 27 E HN 0.108 nan 8.360 nan 0.000 0.397 28 V N 3.946 123.846 119.914 -0.023 0.000 2.540 28 V HA 0.322 4.471 4.120 0.049 0.000 0.302 28 V C -0.310 175.739 176.094 -0.075 0.000 1.035 28 V CA -0.846 61.428 62.300 -0.043 0.000 0.873 28 V CB 1.924 33.723 31.823 -0.040 0.000 0.992 28 V HN 0.380 nan 8.190 nan 0.000 0.428 29 V N 6.022 125.873 119.914 -0.106 0.000 2.448 29 V HA 0.532 4.681 4.120 0.049 0.000 0.295 29 V C -0.288 175.700 176.094 -0.177 0.000 1.025 29 V CA -0.410 61.788 62.300 -0.171 0.000 0.859 29 V CB 1.866 33.486 31.823 -0.339 0.000 0.988 29 V HN 0.684 nan 8.190 nan 0.000 0.431 30 I N 5.751 126.233 120.570 -0.147 0.000 2.378 30 I HA 0.557 4.757 4.170 0.049 0.000 0.291 30 I C -0.111 175.965 176.117 -0.069 0.000 0.992 30 I CA -0.720 60.515 61.300 -0.109 0.000 1.154 30 I CB 1.875 39.821 38.000 -0.090 0.000 1.315 30 I HN 0.524 nan 8.210 nan 0.000 0.448 31 V N 2.755 122.629 119.914 -0.066 0.000 3.096 31 V HA 0.591 4.741 4.120 0.049 0.000 0.319 31 V C 0.376 176.468 176.094 -0.004 0.000 1.103 31 V CA -0.767 61.525 62.300 -0.014 0.000 1.016 31 V CB 1.616 33.408 31.823 -0.052 0.000 1.090 31 V HN 0.870 nan 8.190 nan 0.000 0.449 32 N N -0.027 118.683 118.700 0.016 0.000 2.735 32 N HA -0.214 4.556 4.740 0.049 0.000 0.248 32 N C 1.121 176.638 175.510 0.012 0.000 1.083 32 N CA 1.080 54.137 53.050 0.013 0.000 0.703 32 N CB -1.122 37.370 38.487 0.007 0.000 1.005 32 N HN 1.311 nan 8.380 nan 0.000 0.550 33 A N 0.733 123.564 122.820 0.017 0.000 1.978 33 A HA -0.226 4.124 4.320 0.049 0.000 0.220 33 A C 1.983 179.583 177.584 0.028 0.000 1.170 33 A CA 1.852 53.897 52.037 0.013 0.000 0.636 33 A CB -0.188 18.819 19.000 0.013 0.000 0.810 33 A HN 0.578 nan 8.150 nan 0.000 0.448 34 E N 0.554 120.781 120.200 0.046 0.000 2.418 34 E HA -0.146 4.234 4.350 0.049 0.000 0.197 34 E C 1.083 177.714 176.600 0.050 0.000 1.026 34 E CA 1.179 57.615 56.400 0.060 0.000 0.862 34 E CB -0.264 29.486 29.700 0.082 0.000 0.799 34 E HN 0.659 nan 8.360 nan 0.000 0.518 35 K N 0.599 121.020 120.400 0.036 0.000 2.374 35 K HA 0.292 4.641 4.320 0.049 0.000 0.196 35 K C 0.721 177.329 176.600 0.013 0.000 1.023 35 K CA 0.214 56.521 56.287 0.034 0.000 1.103 35 K CB 0.758 33.275 32.500 0.029 0.000 0.848 35 K HN 0.110 nan 8.250 nan 0.000 0.528 36 A N 1.561 124.383 122.820 0.003 0.000 2.386 36 A HA 0.334 4.683 4.320 0.049 0.000 0.246 36 A C 0.261 177.834 177.584 -0.018 0.000 1.089 36 A CA -0.431 51.594 52.037 -0.021 0.000 0.790 36 A CB 0.357 19.347 19.000 -0.016 0.000 1.042 36 A HN 0.076 nan 8.150 nan 0.000 0.497 37 V N -1.014 118.865 119.914 -0.058 0.000 2.960 37 V HA 0.822 4.971 4.120 0.049 0.000 0.315 37 V C -0.537 175.556 176.094 -0.002 0.000 1.087 37 V CA -0.849 61.424 62.300 -0.045 0.000 0.982 37 V CB 1.621 33.274 31.823 -0.283 0.000 1.039 37 V HN 0.674 nan 8.190 nan 0.000 0.437 38 I N 2.876 123.487 120.570 0.069 0.000 2.418 38 I HA 0.472 4.671 4.170 0.049 0.000 0.287 38 I C 0.413 176.600 176.117 0.118 0.000 1.008 38 I CA -0.432 60.920 61.300 0.087 0.000 1.104 38 I CB 2.287 40.351 38.000 0.107 0.000 1.264 38 I HN 0.950 nan 8.210 nan 0.000 0.438 39 T N 2.247 116.856 114.554 0.093 0.000 2.910 39 T HA 0.811 5.191 4.350 0.049 0.000 0.293 39 T C 0.310 175.048 174.700 0.064 0.000 1.015 39 T CA -0.089 62.073 62.100 0.104 0.000 1.094 39 T CB 1.732 70.644 68.868 0.073 0.000 0.968 39 T HN 1.113 nan 8.240 nan 0.000 0.521 40 G N 1.643 110.469 108.800 0.043 0.000 2.334 40 G HA2 0.069 4.058 3.960 0.049 0.000 0.315 40 G HA3 0.069 4.058 3.960 0.049 0.000 0.315 40 G C -1.068 173.802 174.900 -0.051 0.000 1.284 40 G CA -0.785 44.314 45.100 -0.002 0.000 0.985 40 G HN 1.027 nan 8.290 nan 0.000 0.504 41 N N -0.259 118.396 118.700 -0.074 0.000 2.497 41 N HA 0.333 5.103 4.740 0.049 0.000 0.271 41 N C 1.599 176.982 175.510 -0.213 0.000 1.142 41 N CA 0.280 53.257 53.050 -0.123 0.000 0.965 41 N CB 1.136 39.565 38.487 -0.096 0.000 1.077 41 N HN 0.761 nan 8.380 nan 0.000 0.462 42 R N 2.440 122.755 120.500 -0.309 0.000 2.112 42 R HA -0.246 4.123 4.340 0.049 0.000 0.242 42 R C 0.787 176.653 176.300 -0.724 0.000 1.137 42 R CA 2.072 57.812 56.100 -0.600 0.000 0.944 42 R CB -0.083 29.877 30.300 -0.566 0.000 0.857 42 R HN 0.676 nan 8.270 nan 0.000 0.435 43 E N -0.224 119.737 120.200 -0.399 0.000 2.110 43 E HA -0.130 4.249 4.350 0.049 0.000 0.193 43 E C 1.943 178.461 176.600 -0.137 0.000 0.988 43 E CA 1.358 57.617 56.400 -0.234 0.000 0.804 43 E CB -0.069 29.569 29.700 -0.105 0.000 0.745 43 E HN 0.184 nan 8.360 nan 0.000 0.458 44 V N 0.708 120.547 119.914 -0.125 0.000 2.358 44 V HA -0.225 3.925 4.120 0.049 0.000 0.246 44 V C 2.136 178.219 176.094 -0.017 0.000 1.047 44 V CA 1.504 63.772 62.300 -0.055 0.000 1.035 44 V CB -0.409 31.384 31.823 -0.050 0.000 0.658 44 V HN 0.253 nan 8.190 nan 0.000 0.452 45 I N -0.903 119.633 120.570 -0.056 0.000 2.179 45 I HA -0.217 3.983 4.170 0.049 0.000 0.242 45 I C 2.410 178.688 176.117 0.269 0.000 1.088 45 I CA 1.569 62.921 61.300 0.087 0.000 1.357 45 I CB -0.458 37.546 38.000 0.006 0.000 1.051 45 I HN 0.200 nan 8.210 nan 0.000 0.409 46 F N 1.238 121.154 119.950 -0.057 0.000 2.095 46 F HA -0.206 4.351 4.527 0.049 0.000 0.298 46 F C 2.885 178.716 175.800 0.052 0.000 1.104 46 F CA 1.165 59.065 58.000 -0.166 0.000 1.232 46 F CB -1.454 37.057 39.000 -0.815 0.000 0.987 46 F HN 0.014 nan 8.300 nan 0.000 0.475 47 S N -0.254 115.577 115.700 0.217 0.000 2.356 47 S HA -0.236 4.264 4.470 0.049 0.000 0.223 47 S C 2.069 176.746 174.600 0.129 0.000 1.032 47 S CA 1.464 59.765 58.200 0.169 0.000 1.005 47 S CB -0.374 62.880 63.200 0.091 0.000 0.867 47 S HN 0.333 nan 8.310 nan 0.000 0.449 48 K N 0.036 120.488 120.400 0.086 0.000 2.063 48 K HA -0.166 4.183 4.320 0.049 0.000 0.208 48 K C 1.757 178.291 176.600 -0.110 0.000 1.048 48 K CA 1.563 57.825 56.287 -0.041 0.000 0.928 48 K CB -0.264 32.179 32.500 -0.096 0.000 0.713 48 K HN 0.385 nan 8.250 nan 0.000 0.442 49 Y N 0.342 120.685 120.300 0.072 0.000 2.395 49 Y HA -0.069 4.509 4.550 0.047 0.000 0.293 49 Y C 2.219 178.180 175.900 0.101 0.000 1.123 49 Y CA 1.040 59.187 58.100 0.079 0.000 1.227 49 Y CB 0.086 38.658 38.460 0.186 0.000 1.012 49 Y HN 0.048 nan 8.280 nan 0.000 0.552 50 K N 0.760 121.327 120.400 0.279 0.000 2.097 50 K HA -0.168 4.182 4.320 0.049 0.000 0.205 50 K C 1.733 178.396 176.600 0.105 0.000 1.050 50 K CA 1.640 58.059 56.287 0.221 0.000 0.938 50 K CB -0.172 32.496 32.500 0.280 0.000 0.718 50 K HN 0.332 nan 8.250 nan 0.000 0.442 51 Q N -0.441 119.390 119.800 0.052 0.000 2.230 51 Q HA -0.015 4.354 4.340 0.049 0.000 0.202 51 Q C 2.015 177.980 176.000 -0.058 0.000 0.963 51 Q CA 1.004 56.804 55.803 -0.005 0.000 0.866 51 Q CB 0.036 28.758 28.738 -0.027 0.000 0.931 51 Q HN 0.251 nan 8.270 nan 0.000 0.452 52 R N 0.583 121.004 120.500 -0.132 0.000 2.148 52 R HA -0.033 4.336 4.340 0.049 0.000 0.223 52 R C 1.490 177.738 176.300 -0.086 0.000 1.088 52 R CA 1.174 57.106 56.100 -0.280 0.000 0.985 52 R CB -0.343 29.509 30.300 -0.747 0.000 0.880 52 R HN 0.304 nan 8.270 nan 0.000 0.451 68 P HA 0.265 nan 4.420 nan 0.000 0.269 68 P C -0.791 176.419 177.300 -0.151 0.000 1.215 68 P CA -0.070 62.871 63.100 -0.265 0.000 0.780 68 P CB 1.357 32.858 31.700 -0.332 0.000 0.898 69 K N 0.373 120.716 120.400 -0.095 0.000 2.402 69 K HA 0.172 4.521 4.320 0.049 0.000 0.203 69 K C 0.940 177.477 176.600 -0.105 0.000 1.077 69 K CA -0.198 56.056 56.287 -0.055 0.000 1.051 69 K CB 0.750 33.220 32.500 -0.050 0.000 0.907 69 K HN 0.313 nan 8.250 nan 0.000 0.554 70 R N 0.598 121.009 120.500 -0.148 0.000 2.404 70 R HA 0.205 4.574 4.340 0.049 0.000 0.291 70 R C 0.783 177.043 176.300 -0.067 0.000 1.025 70 R CA -0.074 55.914 56.100 -0.187 0.000 0.991 70 R CB 1.158 31.283 30.300 -0.291 0.000 1.053 70 R HN -0.040 nan 8.270 nan 0.000 0.479 71 S N 1.851 117.567 115.700 0.026 0.000 2.365 71 S HA -0.228 4.271 4.470 0.049 0.000 0.225 71 S C 1.333 175.964 174.600 0.052 0.000 1.039 71 S CA 1.985 60.224 58.200 0.065 0.000 1.033 71 S CB -0.215 63.068 63.200 0.138 0.000 0.887 71 S HN 0.837 nan 8.310 nan 0.000 0.447 72 D N 1.188 121.651 120.400 0.105 0.000 2.144 72 D HA -0.157 4.513 4.640 0.049 0.000 0.199 72 D C 1.548 177.834 176.300 -0.024 0.000 0.984 72 D CA 0.947 54.970 54.000 0.038 0.000 0.834 72 D CB -0.480 40.361 40.800 0.068 0.000 0.955 72 D HN 0.299 nan 8.370 nan 0.000 0.465 73 E N 0.633 120.813 120.200 -0.034 0.000 2.106 73 E HA -0.031 4.348 4.350 0.049 0.000 0.192 73 E C 2.579 179.109 176.600 -0.116 0.000 0.984 73 E CA 0.228 56.579 56.400 -0.082 0.000 0.806 73 E CB -0.166 29.470 29.700 -0.108 0.000 0.750 73 E HN 0.487 nan 8.360 nan 0.000 0.458 74 I N 0.634 121.141 120.570 -0.105 0.000 2.252 74 I HA -0.222 3.977 4.170 0.049 0.000 0.245 74 I C 2.384 178.489 176.117 -0.021 0.000 1.102 74 I CA 0.719 61.964 61.300 -0.091 0.000 1.385 74 I CB -0.224 37.753 38.000 -0.038 0.000 1.064 74 I HN -0.070 nan 8.210 nan 0.000 0.414 75 V N 0.774 120.679 119.914 -0.015 0.000 2.343 75 V HA -0.255 3.894 4.120 0.049 0.000 0.247 75 V C 2.558 178.652 176.094 -0.001 0.000 1.051 75 V CA 1.766 64.065 62.300 -0.001 0.000 1.036 75 V CB -0.742 31.072 31.823 -0.014 0.000 0.654 75 V HN 0.356 nan 8.190 nan 0.000 0.451 76 R N -0.228 120.264 120.500 -0.015 0.000 2.091 76 R HA -0.208 4.162 4.340 0.049 0.000 0.238 76 R C 2.524 178.871 176.300 0.078 0.000 1.136 76 R CA 1.805 57.930 56.100 0.041 0.000 0.959 76 R CB -0.383 29.920 30.300 0.005 0.000 0.856 76 R HN 0.298 nan 8.270 nan 0.000 0.437 77 R N 0.528 121.011 120.500 -0.027 0.000 2.092 77 R HA -0.060 4.309 4.340 0.049 0.000 0.231 77 R C 1.875 178.134 176.300 -0.068 0.000 1.119 77 R CA 2.019 58.055 56.100 -0.106 0.000 0.970 77 R CB -0.760 29.433 30.300 -0.178 0.000 0.864 77 R HN 0.098 nan 8.270 nan 0.000 0.440 78 T N 0.696 115.257 114.554 0.011 0.000 2.746 78 T HA -0.064 4.315 4.350 0.049 0.000 0.267 78 T C 1.787 176.481 174.700 -0.009 0.000 1.039 78 T CA 1.675 63.799 62.100 0.041 0.000 1.142 78 T CB -0.173 68.744 68.868 0.082 0.000 0.866 78 T HN 0.180 nan 8.240 nan 0.000 0.444 79 I N 0.467 121.036 120.570 -0.003 0.000 2.315 79 I HA -0.087 4.112 4.170 0.049 0.000 0.248 79 I C 2.782 178.847 176.117 -0.086 0.000 1.117 79 I CA 0.945 62.246 61.300 0.002 0.000 1.404 79 I CB -0.303 37.737 38.000 0.068 0.000 1.071 79 I HN 0.100 nan 8.210 nan 0.000 0.419 80 R N 1.146 121.495 120.500 -0.251 0.000 2.096 80 R HA -0.136 4.234 4.340 0.049 0.000 0.235 80 R C 2.208 178.236 176.300 -0.453 0.000 1.127 80 R CA 1.520 57.190 56.100 -0.716 0.000 0.968 80 R CB -0.423 29.087 30.300 -1.317 0.000 0.861 80 R HN 0.408 nan 8.270 nan 0.000 0.440 81 G N -0.138 108.507 108.800 -0.259 0.000 2.598 81 G HA2 -0.148 3.841 3.960 0.049 0.000 0.215 81 G HA3 -0.148 3.841 3.960 0.049 0.000 0.215 81 G C 1.207 176.069 174.900 -0.063 0.000 1.131 81 G CA 0.229 45.250 45.100 -0.132 0.000 0.785 81 G HN 0.260 nan 8.290 nan 0.000 0.539 82 M N -0.119 119.445 119.600 -0.060 0.000 2.428 82 M HA 0.370 4.880 4.480 0.049 0.000 0.239 82 M C 0.153 176.452 176.300 -0.002 0.000 1.121 82 M CA 0.240 55.529 55.300 -0.019 0.000 1.019 82 M CB 0.393 32.987 32.600 -0.009 0.000 1.485 82 M HN -0.011 nan 8.290 nan 0.000 0.484 83 L N 1.735 122.950 121.223 -0.013 0.000 2.352 83 L HA 0.372 4.742 4.340 0.049 0.000 0.269 83 L C -1.659 175.262 176.870 0.084 0.000 1.034 83 L CA -1.858 53.004 54.840 0.036 0.000 0.806 83 L CB 1.052 43.135 42.059 0.040 0.000 1.244 83 L HN -0.137 nan 8.230 nan 0.000 0.447 84 P HA -0.091 nan 4.420 nan 0.000 0.225 84 P C 0.993 178.391 177.300 0.162 0.000 1.768 84 P CA 0.051 63.212 63.100 0.100 0.000 0.943 84 P CB -0.231 31.507 31.700 0.063 0.000 1.936 85 W N 2.567 123.824 121.300 -0.073 0.000 2.256 85 W HA -0.357 4.333 4.660 0.051 0.000 0.341 85 W C 1.657 178.139 176.519 -0.062 0.000 1.372 85 W CA 1.672 58.955 57.345 -0.104 0.000 1.342 85 W CB -0.459 28.916 29.460 -0.142 0.000 1.107 85 W HN 0.055 nan 8.180 nan 0.000 0.474 86 K N 0.708 121.011 120.400 -0.162 0.000 2.360 86 K HA -0.118 4.231 4.320 0.049 0.000 0.201 86 K C 1.069 177.533 176.600 -0.226 0.000 1.046 86 K CA 1.581 57.672 56.287 -0.327 0.000 0.945 86 K CB -0.578 31.821 32.500 -0.169 0.000 0.750 86 K HN 0.212 nan 8.250 nan 0.000 0.464 87 T N -2.541 111.946 114.554 -0.112 0.000 2.847 87 T HA 0.078 4.457 4.350 0.049 0.000 0.279 87 T C 0.949 175.611 174.700 -0.063 0.000 0.984 87 T CA -0.595 61.463 62.100 -0.069 0.000 0.988 87 T CB 1.235 70.092 68.868 -0.017 0.000 1.040 87 T HN 0.077 nan 8.240 nan 0.000 0.528 88 D N -0.507 119.870 120.400 -0.039 0.000 2.183 88 D HA -0.110 4.560 4.640 0.049 0.000 0.203 88 D C 2.002 178.314 176.300 0.020 0.000 0.969 88 D CA 0.710 54.699 54.000 -0.019 0.000 0.842 88 D CB -0.004 40.788 40.800 -0.015 0.000 0.957 88 D HN 0.631 nan 8.370 nan 0.000 0.484 89 R N -0.214 120.302 120.500 0.028 0.000 2.115 89 R HA -0.039 4.331 4.340 0.049 0.000 0.226 89 R C 2.302 178.654 176.300 0.087 0.000 1.100 89 R CA 1.369 57.498 56.100 0.050 0.000 0.980 89 R CB -0.292 30.031 30.300 0.039 0.000 0.875 89 R HN 0.145 nan 8.270 nan 0.000 0.445 90 G N 0.261 109.122 108.800 0.101 0.000 2.394 90 G HA2 -0.198 3.791 3.960 0.049 0.000 0.215 90 G HA3 -0.198 3.791 3.960 0.049 0.000 0.215 90 G C 1.344 176.418 174.900 0.290 0.000 1.165 90 G CA 0.159 45.367 45.100 0.181 0.000 0.784 90 G HN 0.254 nan 8.290 nan 0.000 0.535 91 R N 0.407 121.046 120.500 0.230 0.000 2.075 91 R HA 0.009 4.378 4.340 0.049 0.000 0.232 91 R C 2.593 179.059 176.300 0.277 0.000 1.126 91 R CA 1.223 57.511 56.100 0.313 0.000 0.963 91 R CB -0.222 30.130 30.300 0.085 0.000 0.858 91 R HN 0.285 nan 8.270 nan 0.000 0.435 92 K N 0.377 120.876 120.400 0.166 0.000 2.057 92 K HA -0.078 4.271 4.320 0.049 0.000 0.207 92 K C 2.171 178.854 176.600 0.138 0.000 1.049 92 K CA 1.350 57.713 56.287 0.125 0.000 0.931 92 K CB -0.123 32.425 32.500 0.080 0.000 0.714 92 K HN 0.131 nan 8.250 nan 0.000 0.440 93 A N 1.038 123.955 122.820 0.161 0.000 1.898 93 A HA -0.164 4.185 4.320 0.049 0.000 0.216 93 A C 1.954 179.656 177.584 0.198 0.000 1.181 93 A CA 1.079 53.206 52.037 0.150 0.000 0.620 93 A CB -0.648 18.437 19.000 0.141 0.000 0.819 93 A HN 0.312 nan 8.150 nan 0.000 0.442 94 F N 0.826 120.827 119.950 0.085 0.000 2.269 94 F HA -0.106 4.448 4.527 0.046 0.000 0.301 94 F C 2.141 177.962 175.800 0.035 0.000 1.082 94 F CA 1.554 59.581 58.000 0.045 0.000 1.360 94 F CB -0.264 38.780 39.000 0.074 0.000 1.041 94 F HN 0.245 nan 8.300 nan 0.000 0.512 95 R N 0.598 121.145 120.500 0.079 0.000 2.189 95 R HA -0.037 4.332 4.340 0.049 0.000 0.223 95 R C 1.757 178.016 176.300 -0.068 0.000 1.092 95 R CA 1.175 57.259 56.100 -0.026 0.000 0.989 95 R CB -0.317 30.017 30.300 0.057 0.000 0.876 95 R HN 0.182 nan 8.270 nan 0.000 0.457 96 R N -0.282 120.197 120.500 -0.035 0.000 2.356 96 R HA 0.129 4.498 4.340 0.049 0.000 0.234 96 R C -0.487 175.770 176.300 -0.071 0.000 0.929 96 R CA -0.184 55.898 56.100 -0.031 0.000 1.084 96 R CB 0.064 30.368 30.300 0.007 0.000 1.105 96 R HN 0.064 nan 8.270 nan 0.000 0.515 97 L N 0.786 121.914 121.223 -0.159 0.000 2.317 97 L HA 0.363 4.732 4.340 0.049 0.000 0.281 97 L C -1.017 175.701 176.870 -0.254 0.000 1.024 97 L CA -0.218 54.505 54.840 -0.195 0.000 0.810 97 L CB 1.304 43.224 42.059 -0.231 0.000 1.240 97 L HN -0.199 nan 8.230 nan 0.000 0.427 98 K N 4.209 124.478 120.400 -0.219 0.000 2.443 98 K HA 0.720 5.070 4.320 0.049 0.000 0.252 98 K C -1.709 174.643 176.600 -0.414 0.000 0.933 98 K CA -0.793 55.307 56.287 -0.313 0.000 0.792 98 K CB 2.563 34.977 32.500 -0.142 0.000 1.185 98 K HN 0.401 nan 8.250 nan 0.000 0.425 99 V N 3.407 122.962 119.914 -0.599 0.000 2.656 99 V HA 0.516 4.666 4.120 0.049 0.000 0.307 99 V C -1.338 174.348 176.094 -0.680 0.000 1.051 99 V CA -0.864 61.158 62.300 -0.464 0.000 0.893 99 V CB 1.189 32.863 31.823 -0.248 0.000 0.999 99 V HN 0.651 nan 8.190 nan 0.000 0.426 100 Y N 1.898 122.161 120.300 -0.062 0.000 2.553 100 Y HA 0.686 5.264 4.550 0.047 0.000 0.347 100 Y C 0.033 175.904 175.900 -0.048 0.000 1.019 100 Y CA -1.287 56.789 58.100 -0.040 0.000 1.032 100 Y CB 2.152 40.593 38.460 -0.032 0.000 1.284 100 Y HN 0.547 nan 8.280 nan 0.000 0.466 101 V N 0.221 120.193 119.914 0.096 0.000 2.567 101 V HA 0.949 5.098 4.120 0.049 0.000 0.289 101 V C 0.577 176.659 176.094 -0.020 0.000 1.049 101 V CA -0.087 62.212 62.300 -0.002 0.000 0.969 101 V CB 0.506 32.252 31.823 -0.129 0.000 0.995 101 V HN 1.302 nan 8.190 nan 0.000 0.471 102 G N 3.295 112.087 108.800 -0.014 0.000 2.641 102 G HA2 -0.205 3.784 3.960 0.049 0.000 0.254 102 G HA3 -0.205 3.784 3.960 0.049 0.000 0.254 102 G C -0.551 174.354 174.900 0.008 0.000 1.315 102 G CA 0.110 45.200 45.100 -0.016 0.000 0.907 102 G HN 1.372 nan 8.290 nan 0.000 0.572 103 I N 1.716 122.288 120.570 0.003 0.000 2.466 103 I HA 0.296 4.496 4.170 0.049 0.000 0.279 103 I C -2.214 173.914 176.117 0.020 0.000 1.033 103 I CA -1.715 59.602 61.300 0.030 0.000 1.123 103 I CB 2.029 40.050 38.000 0.035 0.000 1.237 103 I HN 0.187 nan 8.210 nan 0.000 0.460 104 P HA 0.008 nan 4.420 nan 0.000 0.267 104 P C 0.682 177.933 177.300 -0.082 0.000 1.201 104 P CA -0.216 62.840 63.100 -0.073 0.000 0.775 104 P CB 0.872 32.454 31.700 -0.197 0.000 0.854 105 K N 2.894 123.216 120.400 -0.131 0.000 2.089 105 K HA -0.233 4.117 4.320 0.049 0.000 0.210 105 K C 1.656 178.132 176.600 -0.207 0.000 1.048 105 K CA 1.921 58.127 56.287 -0.135 0.000 0.926 105 K CB -0.470 31.955 32.500 -0.125 0.000 0.714 105 K HN 0.570 nan 8.250 nan 0.000 0.448 106 E N -0.796 119.173 120.200 -0.384 0.000 2.401 106 E HA -0.184 4.196 4.350 0.049 0.000 0.199 106 E C 1.051 177.252 176.600 -0.666 0.000 1.023 106 E CA 1.072 57.127 56.400 -0.575 0.000 0.859 106 E CB -0.259 28.957 29.700 -0.807 0.000 0.780 106 E HN 0.475 nan 8.360 nan 0.000 0.523 107 F N 0.737 120.625 119.950 -0.103 0.000 2.682 107 F HA 0.255 4.814 4.527 0.053 0.000 0.308 107 F C 2.214 177.981 175.800 -0.055 0.000 1.093 107 F CA -0.459 57.496 58.000 -0.074 0.000 1.244 107 F CB 0.332 39.282 39.000 -0.084 0.000 1.052 107 F HN -0.165 nan 8.300 nan 0.000 0.573 108 Q N 0.512 120.345 119.800 0.056 0.000 2.226 108 Q HA -0.154 4.215 4.340 0.049 0.000 0.204 108 Q C 0.433 176.448 176.000 0.025 0.000 0.975 108 Q CA 1.304 57.127 55.803 0.033 0.000 0.866 108 Q CB -0.056 28.679 28.738 -0.005 0.000 0.915 108 Q HN 0.373 nan 8.270 nan 0.000 0.440 109 D N -0.051 120.357 120.400 0.014 0.000 2.501 109 D HA 0.136 4.805 4.640 0.049 0.000 0.226 109 D C -0.187 176.127 176.300 0.024 0.000 1.198 109 D CA 0.167 54.173 54.000 0.010 0.000 0.830 109 D CB 0.465 41.261 40.800 -0.008 0.000 1.014 109 D HN 0.120 nan 8.370 nan 0.000 0.496 110 K N 0.634 121.066 120.400 0.053 0.000 2.168 110 K HA 0.291 4.640 4.320 0.049 0.000 0.239 110 K C 0.229 176.861 176.600 0.054 0.000 0.999 110 K CA -0.723 55.603 56.287 0.065 0.000 0.900 110 K CB 1.826 34.400 32.500 0.123 0.000 1.111 110 K HN -0.096 nan 8.250 nan 0.000 0.452 111 Q N 2.022 121.849 119.800 0.044 0.000 2.293 111 Q HA 0.158 4.527 4.340 0.049 0.000 0.263 111 Q C -1.140 174.877 176.000 0.028 0.000 1.002 111 Q CA -0.128 55.694 55.803 0.031 0.000 0.910 111 Q CB 0.359 29.112 28.738 0.024 0.000 1.185 111 Q HN 0.376 nan 8.270 nan 0.000 0.401 112 L N 4.363 125.599 121.223 0.021 0.000 2.272 112 L HA 0.412 4.781 4.340 0.049 0.000 0.289 112 L C 0.096 176.970 176.870 0.006 0.000 1.032 112 L CA -0.807 54.038 54.840 0.009 0.000 0.810 112 L CB 1.169 43.234 42.059 0.010 0.000 1.205 112 L HN 0.603 nan 8.230 nan 0.000 0.422 113 E N 1.521 121.718 120.200 -0.006 0.000 2.280 113 E HA 0.473 4.852 4.350 0.049 0.000 0.261 113 E C -0.327 176.264 176.600 -0.015 0.000 1.088 113 E CA -0.270 56.126 56.400 -0.006 0.000 0.915 113 E CB 2.269 31.962 29.700 -0.012 0.000 1.141 113 E HN 0.478 nan 8.360 nan 0.000 0.433 114 T N -0.298 114.247 114.554 -0.015 0.000 2.831 114 T HA 0.668 5.047 4.350 0.049 0.000 0.287 114 T C -0.919 173.725 174.700 -0.093 0.000 1.070 114 T CA -0.646 61.423 62.100 -0.051 0.000 1.010 114 T CB 0.705 69.582 68.868 0.014 0.000 1.264 114 T HN 0.301 nan 8.240 nan 0.000 0.532 115 I N 3.253 123.700 120.570 -0.206 0.000 2.495 115 I HA 0.223 4.422 4.170 0.049 0.000 0.277 115 I C 1.618 177.557 176.117 -0.297 0.000 1.045 115 I CA -0.695 60.496 61.300 -0.182 0.000 1.135 115 I CB 1.723 39.632 38.000 -0.153 0.000 1.241 115 I HN 0.600 nan 8.210 nan 0.000 0.469 116 V N 1.866 121.703 119.914 -0.128 0.000 2.278 116 V HA -0.273 3.876 4.120 0.049 0.000 0.251 116 V C 1.769 177.871 176.094 0.014 0.000 1.062 116 V CA 1.838 64.161 62.300 0.038 0.000 1.038 116 V CB -0.697 31.192 31.823 0.109 0.000 0.646 116 V HN 0.768 nan 8.190 nan 0.000 0.447 117 E N 1.082 121.264 120.200 -0.030 0.000 2.265 117 E HA -0.012 4.367 4.350 0.049 0.000 0.196 117 E C 2.094 178.668 176.600 -0.043 0.000 0.996 117 E CA 1.161 57.550 56.400 -0.018 0.000 0.832 117 E CB -0.306 29.382 29.700 -0.019 0.000 0.756 117 E HN 0.779 nan 8.360 nan 0.000 0.491 118 A N 0.491 123.240 122.820 -0.118 0.000 2.275 118 A HA 0.010 4.360 4.320 0.049 0.000 0.212 118 A C 0.165 177.673 177.584 -0.126 0.000 1.201 118 A CA -0.231 51.732 52.037 -0.123 0.000 0.843 118 A CB -0.009 18.905 19.000 -0.143 0.000 0.873 118 A HN 0.137 nan 8.150 nan 0.000 0.492 119 H N -0.198 118.846 119.070 -0.043 0.000 3.004 119 H HA 0.021 4.572 4.556 -0.009 0.000 0.316 119 H C 1.416 176.701 175.328 -0.071 0.000 1.014 119 H CA 0.763 56.777 56.048 -0.057 0.000 1.454 119 H CB 1.455 31.193 29.762 -0.040 0.000 1.472 119 H HN 0.062 nan 8.280 nan 0.000 0.571 120 V N 3.765 123.689 119.914 0.017 0.000 2.809 120 V HA -0.205 3.945 4.120 0.049 0.000 0.256 120 V C 1.980 178.066 176.094 -0.014 0.000 1.080 120 V CA 2.013 64.273 62.300 -0.068 0.000 1.102 120 V CB -0.392 31.263 31.823 -0.281 0.000 0.705 120 V HN 0.847 nan 8.190 nan 0.000 0.475 121 S N 0.065 115.770 115.700 0.008 0.000 2.547 121 S HA -0.091 4.408 4.470 0.049 0.000 0.235 121 S C 1.728 176.334 174.600 0.011 0.000 0.980 121 S CA 0.709 58.910 58.200 0.001 0.000 0.941 121 S CB -0.558 62.615 63.200 -0.046 0.000 0.763 121 S HN 0.727 nan 8.310 nan 0.000 0.532 122 R N 0.408 120.927 120.500 0.032 0.000 2.310 122 R HA 0.346 4.716 4.340 0.049 0.000 0.202 122 R C -0.156 176.158 176.300 0.023 0.000 0.933 122 R CA 0.040 56.157 56.100 0.029 0.000 1.054 122 R CB -0.222 30.106 30.300 0.048 0.000 0.985 122 R HN 0.417 nan 8.270 nan 0.000 0.489 123 L N 0.065 121.302 121.223 0.025 0.000 2.325 123 L HA 0.190 4.560 4.340 0.049 0.000 0.279 123 L C 1.179 178.066 176.870 0.027 0.000 1.054 123 L CA -0.286 54.570 54.840 0.026 0.000 0.804 123 L CB 1.952 44.031 42.059 0.034 0.000 1.200 123 L HN -0.009 nan 8.230 nan 0.000 0.436 124 S N 0.933 116.647 115.700 0.022 0.000 2.345 124 S HA -0.087 4.412 4.470 0.049 0.000 0.220 124 S C 1.066 175.680 174.600 0.024 0.000 1.031 124 S CA 1.074 59.285 58.200 0.019 0.000 0.996 124 S CB -0.082 63.126 63.200 0.013 0.000 0.882 124 S HN 0.560 nan 8.310 nan 0.000 0.445 125 R N 2.026 122.541 120.500 0.026 0.000 2.724 125 R HA 0.294 4.663 4.340 0.049 0.000 0.284 125 R C -3.190 173.137 176.300 0.045 0.000 1.481 125 R CA -1.610 54.507 56.100 0.027 0.000 1.652 125 R CB 0.367 30.676 30.300 0.015 0.000 1.175 125 R HN 0.109 nan 8.270 nan 0.000 0.613 126 P HA 0.079 nan 4.420 nan 0.000 0.271 126 P C -1.359 176.022 177.300 0.136 0.000 1.233 126 P CA -0.002 63.184 63.100 0.143 0.000 0.764 126 P CB 0.806 32.628 31.700 0.203 0.000 0.825 127 K N 3.855 124.332 120.400 0.128 0.000 2.545 127 K HA 0.490 4.839 4.320 0.049 0.000 0.252 127 K C -1.281 175.378 176.600 0.098 0.000 0.948 127 K CA -0.778 55.518 56.287 0.014 0.000 0.827 127 K CB 0.735 33.223 32.500 -0.021 0.000 1.128 127 K HN 0.508 nan 8.250 nan 0.000 0.429 128 Y N 0.186 120.462 120.300 -0.041 0.000 2.764 128 Y HA 0.656 5.242 4.550 0.060 0.000 0.331 128 Y C -1.620 174.246 175.900 -0.056 0.000 1.280 128 Y CA -1.260 56.815 58.100 -0.042 0.000 1.065 128 Y CB 0.759 39.209 38.460 -0.016 0.000 1.319 128 Y HN 0.132 nan 8.280 nan 0.000 0.453 129 V N -1.352 118.681 119.914 0.199 0.000 3.078 129 V HA 0.884 5.034 4.120 0.049 0.000 0.311 129 V C -0.242 176.004 176.094 0.253 0.000 1.138 129 V CA -0.374 61.992 62.300 0.110 0.000 1.007 129 V CB 1.239 33.043 31.823 -0.031 0.000 1.045 129 V HN 1.331 nan 8.190 nan 0.000 0.432 130 T N -0.675 114.002 114.554 0.205 0.000 2.899 130 T HA 0.488 4.867 4.350 0.049 0.000 0.284 130 T C 1.040 175.798 174.700 0.098 0.000 1.004 130 T CA 0.046 62.240 62.100 0.157 0.000 1.043 130 T CB 1.510 70.464 68.868 0.142 0.000 1.013 130 T HN 0.731 nan 8.240 nan 0.000 0.518 131 V N 2.253 122.199 119.914 0.053 0.000 2.407 131 V HA -0.035 4.114 4.120 0.049 0.000 0.248 131 V C 2.845 178.959 176.094 0.033 0.000 1.055 131 V CA 2.345 64.650 62.300 0.008 0.000 1.049 131 V CB -1.457 30.366 31.823 -0.001 0.000 0.662 131 V HN 1.129 nan 8.190 nan 0.000 0.455 132 G N -0.634 108.206 108.800 0.066 0.000 2.422 132 G HA2 -0.226 3.764 3.960 0.049 0.000 0.218 132 G HA3 -0.226 3.764 3.960 0.049 0.000 0.218 132 G C 1.466 176.419 174.900 0.088 0.000 1.146 132 G CA 0.780 45.929 45.100 0.082 0.000 0.769 132 G HN 0.572 nan 8.290 nan 0.000 0.547 133 E N -0.188 120.083 120.200 0.118 0.000 2.106 133 E HA -0.047 4.332 4.350 0.049 0.000 0.192 133 E C 2.703 179.405 176.600 0.170 0.000 0.984 133 E CA 0.659 57.159 56.400 0.166 0.000 0.806 133 E CB -0.010 29.827 29.700 0.227 0.000 0.750 133 E HN 0.321 nan 8.360 nan 0.000 0.458 134 V N 1.335 121.349 119.914 0.167 0.000 2.358 134 V HA -0.244 3.905 4.120 0.049 0.000 0.246 134 V C 2.334 178.438 176.094 0.017 0.000 1.047 134 V CA 1.772 64.136 62.300 0.108 0.000 1.035 134 V CB -0.663 31.131 31.823 -0.048 0.000 0.658 134 V HN 0.301 nan 8.190 nan 0.000 0.452 135 A N -0.035 122.787 122.820 0.003 0.000 1.883 135 A HA -0.299 4.050 4.320 0.049 0.000 0.217 135 A C 2.344 179.913 177.584 -0.025 0.000 1.186 135 A CA 2.368 54.396 52.037 -0.015 0.000 0.624 135 A CB -0.528 18.467 19.000 -0.008 0.000 0.822 135 A HN 0.532 nan 8.150 nan 0.000 0.444 136 K N -1.619 118.781 120.400 -0.000 0.000 2.057 136 K HA -0.175 4.174 4.320 0.049 0.000 0.207 136 K C 1.818 178.380 176.600 -0.063 0.000 1.049 136 K CA 1.695 57.974 56.287 -0.015 0.000 0.931 136 K CB -0.348 32.168 32.500 0.026 0.000 0.714 136 K HN 0.394 nan 8.250 nan 0.000 0.440 137 F N 1.612 121.403 119.950 -0.266 0.000 2.134 137 F HA -0.129 4.428 4.527 0.049 0.000 0.299 137 F C 1.554 177.195 175.800 -0.265 0.000 1.097 137 F CA 1.364 59.117 58.000 -0.411 0.000 1.264 137 F CB -0.064 38.334 39.000 -1.003 0.000 1.001 137 F HN -0.026 nan 8.300 nan 0.000 0.479 138 L N -0.368 120.746 121.223 -0.182 0.000 2.376 138 L HA 0.121 4.491 4.340 0.049 0.000 0.219 138 L C 1.755 178.515 176.870 -0.184 0.000 1.133 138 L CA 0.839 55.577 54.840 -0.170 0.000 0.816 138 L CB -0.927 41.136 42.059 0.007 0.000 0.933 138 L HN 0.457 nan 8.230 nan 0.000 0.449 139 G N -0.354 108.342 108.800 -0.174 0.000 2.138 139 G HA2 -0.177 3.813 3.960 0.049 0.000 0.193 139 G HA3 -0.177 3.813 3.960 0.049 0.000 0.193 139 G C 0.455 175.284 174.900 -0.119 0.000 0.998 139 G CA -0.336 44.678 45.100 -0.144 0.000 0.668 139 G HN 0.493 nan 8.290 nan 0.000 0.516 140 G N -0.389 108.340 108.800 -0.118 0.000 2.503 140 G HA2 0.483 4.472 3.960 0.049 0.000 0.257 140 G HA3 0.483 4.472 3.960 0.049 0.000 0.257 140 G C 0.868 175.655 174.900 -0.187 0.000 1.214 140 G CA 0.505 45.508 45.100 -0.162 0.000 0.839 140 G HN 0.352 nan 8.290 nan 0.000 0.559 141 K N 0.463 120.672 120.400 -0.319 0.000 2.063 141 K HA 0.010 4.359 4.320 0.049 0.000 0.208 141 K C 0.434 176.943 176.600 -0.151 0.000 1.048 141 K CA 1.511 57.618 56.287 -0.300 0.000 0.928 141 K CB -0.243 31.958 32.500 -0.499 0.000 0.713 141 K HN 0.552 nan 8.250 nan 0.000 0.442 142 F N 0.000 119.948 119.950 -0.004 0.000 2.286 142 F HA 0.000 4.556 4.527 0.048 0.000 0.279 142 F CA 0.000 58.002 58.000 0.003 0.000 1.383 142 F CB 0.000 39.007 39.000 0.011 0.000 1.145 142 F HN 0.000 nan 8.300 nan 0.000 0.574