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 3ab2_1_D DATA FIRST_RESID 4 DATA SEQUENCE AVLTGVATDK SEAKVTVLGI SDKPGEAAKV FRALADAEIN IDMVLQNVSS DATA SEQUENCE VEDGTTDITF TCPRSDGRRA MEILKKLQXX XNWTNVLYDD QVGKVSLVGA DATA SEQUENCE GMKSHPGVTA EFMEALRDVN VNIELISTSE IRISVLIRED DLDAAARALH DATA SEQUENCE EQFQL 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.535 177.584 -0.082 0.000 1.274 4 A CA 0.000 51.992 52.037 -0.076 0.000 0.836 4 A CB 0.000 18.963 19.000 -0.061 0.000 0.831 5 V N -0.448 119.448 119.914 -0.030 0.000 2.604 5 V HA 0.933 5.053 4.120 0.000 0.000 0.305 5 V C -1.218 174.866 176.094 -0.016 0.000 1.043 5 V CA -0.917 61.367 62.300 -0.027 0.000 0.888 5 V CB 1.329 33.143 31.823 -0.015 0.000 0.995 5 V HN 0.828 nan 8.190 nan 0.000 0.429 6 L N 4.811 126.023 121.223 -0.018 0.000 2.343 6 L HA 0.613 4.953 4.340 0.000 0.000 0.278 6 L C 1.249 178.110 176.870 -0.016 0.000 0.996 6 L CA 0.558 55.391 54.840 -0.013 0.000 0.831 6 L CB 1.796 43.846 42.059 -0.015 0.000 1.232 6 L HN 1.021 nan 8.230 nan 0.000 0.413 7 T N -1.046 113.502 114.554 -0.011 0.000 3.009 7 T HA 0.545 4.895 4.350 0.000 0.000 0.258 7 T C 0.749 175.440 174.700 -0.015 0.000 1.063 7 T CA 0.579 62.673 62.100 -0.009 0.000 1.139 7 T CB 0.423 69.290 68.868 -0.003 0.000 0.890 7 T HN 0.673 nan 8.240 nan 0.000 0.471 8 G N -0.277 108.508 108.800 -0.025 0.000 2.427 8 G HA2 0.490 4.451 3.960 0.000 0.000 0.306 8 G HA3 0.490 4.451 3.960 0.000 0.000 0.306 8 G C -2.193 172.665 174.900 -0.071 0.000 1.280 8 G CA -0.319 44.752 45.100 -0.048 0.000 0.837 8 G HN 0.375 nan 8.290 nan 0.000 0.482 9 V N 0.613 120.469 119.914 -0.097 0.000 2.509 9 V HA 0.699 4.819 4.120 0.000 0.000 0.289 9 V C 0.170 176.266 176.094 0.003 0.000 1.026 9 V CA -0.201 62.046 62.300 -0.090 0.000 0.872 9 V CB 0.950 32.599 31.823 -0.289 0.000 1.017 9 V HN 1.516 nan 8.190 nan 0.000 0.436 10 A N 3.546 126.384 122.820 0.030 0.000 2.317 10 A HA 0.930 5.250 4.320 0.000 0.000 0.327 10 A C 0.310 177.925 177.584 0.051 0.000 1.178 10 A CA -0.245 51.819 52.037 0.045 0.000 0.817 10 A CB 1.256 20.278 19.000 0.036 0.000 1.189 10 A HN 0.900 nan 8.150 nan 0.000 0.489 11 T N -0.827 113.757 114.554 0.050 0.000 2.949 11 T HA 0.758 5.108 4.350 0.000 0.000 0.287 11 T C -0.876 173.844 174.700 0.034 0.000 1.034 11 T CA -0.629 61.497 62.100 0.043 0.000 1.018 11 T CB 1.910 70.802 68.868 0.040 0.000 1.135 11 T HN 0.658 nan 8.240 nan 0.000 0.532 12 D N -0.755 119.662 120.400 0.029 0.000 2.717 12 D HA 0.261 4.901 4.640 0.000 0.000 0.223 12 D C -1.022 175.288 176.300 0.016 0.000 1.240 12 D CA -0.531 53.483 54.000 0.023 0.000 0.801 12 D CB 2.364 43.178 40.800 0.025 0.000 1.556 12 D HN 0.736 nan 8.370 nan 0.000 0.462 13 K N 1.137 121.545 120.400 0.013 0.000 2.665 13 K HA 0.106 4.426 4.320 0.000 0.000 0.194 13 K C 0.548 177.154 176.600 0.010 0.000 1.135 13 K CA 0.003 56.294 56.287 0.007 0.000 1.089 13 K CB 0.218 32.721 32.500 0.006 0.000 0.817 13 K HN 0.272 nan 8.250 nan 0.000 0.506 14 S N -1.167 114.542 115.700 0.015 0.000 2.556 14 S HA 0.227 4.697 4.470 0.000 0.000 0.216 14 S C 0.253 174.870 174.600 0.027 0.000 0.970 14 S CA -0.342 57.870 58.200 0.022 0.000 0.912 14 S CB 0.275 63.490 63.200 0.024 0.000 0.790 14 S HN 0.248 nan 8.310 nan 0.000 0.504 15 E N 0.123 120.335 120.200 0.020 0.000 2.355 15 E HA 0.799 5.149 4.350 0.000 0.000 0.261 15 E C -1.350 175.254 176.600 0.007 0.000 0.943 15 E CA -1.152 55.263 56.400 0.025 0.000 0.806 15 E CB 2.328 32.043 29.700 0.024 0.000 1.286 15 E HN 0.293 nan 8.360 nan 0.000 0.424 16 A N 1.437 124.263 122.820 0.011 0.000 2.455 16 A HA 0.448 4.768 4.320 0.000 0.000 0.300 16 A C -1.169 176.373 177.584 -0.069 0.000 1.040 16 A CA -0.868 51.152 52.037 -0.029 0.000 0.697 16 A CB 1.042 20.086 19.000 0.073 0.000 1.265 16 A HN 0.538 nan 8.150 nan 0.000 0.407 17 K N 0.732 121.050 120.400 -0.137 0.000 2.110 17 K HA 0.784 5.104 4.320 0.000 0.000 0.263 17 K C -1.168 175.262 176.600 -0.284 0.000 0.975 17 K CA -0.637 55.526 56.287 -0.207 0.000 0.895 17 K CB 1.885 34.296 32.500 -0.149 0.000 1.060 17 K HN 0.262 nan 8.250 nan 0.000 0.448 18 V N 2.218 121.802 119.914 -0.550 0.000 2.524 18 V HA 0.234 4.354 4.120 0.000 0.000 0.297 18 V C -1.004 174.824 176.094 -0.444 0.000 1.035 18 V CA -0.742 61.221 62.300 -0.561 0.000 0.867 18 V CB 2.001 33.279 31.823 -0.908 0.000 1.004 18 V HN 0.948 nan 8.190 nan 0.000 0.426 19 T N 4.370 118.821 114.554 -0.170 0.000 2.788 19 T HA 0.393 4.743 4.350 0.000 0.000 0.296 19 T C -0.131 174.545 174.700 -0.039 0.000 1.009 19 T CA -0.314 61.738 62.100 -0.079 0.000 0.949 19 T CB 1.277 70.111 68.868 -0.057 0.000 0.946 19 T HN 0.321 nan 8.240 nan 0.000 0.453 20 V N 6.113 125.995 119.914 -0.055 0.000 2.405 20 V HA 0.251 4.371 4.120 0.000 0.000 0.264 20 V C 0.369 176.375 176.094 -0.147 0.000 1.048 20 V CA -0.474 61.743 62.300 -0.138 0.000 0.966 20 V CB -0.008 31.575 31.823 -0.399 0.000 1.015 20 V HN 0.727 nan 8.190 nan 0.000 0.477 21 L N 4.097 125.289 121.223 -0.051 0.000 2.375 21 L HA 0.597 4.937 4.340 0.000 0.000 0.271 21 L C 1.289 178.158 176.870 -0.002 0.000 1.107 21 L CA 0.039 54.866 54.840 -0.022 0.000 0.806 21 L CB 0.992 43.062 42.059 0.019 0.000 1.146 21 L HN 0.859 nan 8.230 nan 0.000 0.447 22 G N 3.213 112.010 108.800 -0.005 0.000 2.246 22 G HA2 -0.294 3.666 3.960 0.000 0.000 0.273 22 G HA3 -0.294 3.666 3.960 0.000 0.000 0.273 22 G C -0.234 174.696 174.900 0.050 0.000 1.055 22 G CA 0.027 45.149 45.100 0.038 0.000 0.851 22 G HN 0.569 nan 8.290 nan 0.000 0.500 23 I N 1.097 121.623 120.570 -0.073 0.000 2.441 23 I HA 0.418 4.588 4.170 0.000 0.000 0.287 23 I C 0.861 176.983 176.117 0.008 0.000 1.049 23 I CA -0.451 60.784 61.300 -0.109 0.000 1.381 23 I CB 0.741 38.518 38.000 -0.371 0.000 1.409 23 I HN 0.156 nan 8.210 nan 0.000 0.523 24 S N 5.434 121.189 115.700 0.091 0.000 2.537 24 S HA -0.045 4.425 4.470 0.000 0.000 0.286 24 S C 0.169 174.796 174.600 0.044 0.000 1.299 24 S CA -0.162 58.082 58.200 0.074 0.000 1.067 24 S CB 0.389 63.648 63.200 0.098 0.000 0.864 24 S HN 0.608 nan 8.310 nan 0.000 0.494 25 D N 2.512 122.930 120.400 0.031 0.000 3.085 25 D HA 0.309 4.950 4.640 0.000 0.000 0.243 25 D C 0.283 176.599 176.300 0.026 0.000 1.232 25 D CA 0.031 54.045 54.000 0.022 0.000 0.913 25 D CB -0.598 40.211 40.800 0.015 0.000 1.108 25 D HN 0.570 nan 8.370 nan 0.000 0.468 26 K N 0.627 121.048 120.400 0.035 0.000 2.281 26 K HA 0.705 5.026 4.320 0.000 0.000 0.242 26 K C -2.748 173.874 176.600 0.037 0.000 0.971 26 K CA -1.675 54.632 56.287 0.034 0.000 0.834 26 K CB -0.031 32.493 32.500 0.039 0.000 1.181 26 K HN 0.028 nan 8.250 nan 0.000 0.435 27 P HA 0.258 nan 4.420 nan 0.000 0.267 27 P C 0.933 178.258 177.300 0.041 0.000 1.200 27 P CA 1.710 64.830 63.100 0.032 0.000 0.772 27 P CB 0.832 32.547 31.700 0.025 0.000 0.855 28 G N 1.582 110.410 108.800 0.046 0.000 2.176 28 G HA2 -0.246 3.714 3.960 0.000 0.000 0.253 28 G HA3 -0.246 3.714 3.960 0.000 0.000 0.253 28 G C 1.001 175.945 174.900 0.074 0.000 0.979 28 G CA -0.033 45.100 45.100 0.054 0.000 0.641 28 G HN 0.521 nan 8.290 nan 0.000 0.530 29 E N 0.097 120.344 120.200 0.077 0.000 2.170 29 E HA 0.213 4.563 4.350 0.000 0.000 0.191 29 E C 2.786 179.425 176.600 0.065 0.000 0.981 29 E CA 1.113 57.576 56.400 0.104 0.000 0.830 29 E CB -0.457 29.305 29.700 0.102 0.000 0.775 29 E HN 0.766 nan 8.360 nan 0.000 0.470 30 A N 1.779 124.632 122.820 0.055 0.000 1.898 30 A HA -0.022 4.298 4.320 0.000 0.000 0.216 30 A C 2.443 180.116 177.584 0.148 0.000 1.181 30 A CA 1.768 53.856 52.037 0.085 0.000 0.620 30 A CB -0.567 18.523 19.000 0.151 0.000 0.819 30 A HN 0.241 nan 8.150 nan 0.000 0.442 31 A N 0.192 123.089 122.820 0.128 0.000 1.892 31 A HA -0.254 4.066 4.320 0.000 0.000 0.218 31 A C 2.096 179.741 177.584 0.102 0.000 1.188 31 A CA 2.115 54.225 52.037 0.122 0.000 0.631 31 A CB -0.578 18.469 19.000 0.080 0.000 0.822 31 A HN 0.561 nan 8.150 nan 0.000 0.447 32 K N -0.663 119.794 120.400 0.095 0.000 2.044 32 K HA -0.143 4.177 4.320 0.000 0.000 0.210 32 K C 1.899 178.551 176.600 0.087 0.000 1.049 32 K CA 1.680 58.036 56.287 0.115 0.000 0.927 32 K CB -0.538 32.079 32.500 0.195 0.000 0.713 32 K HN 0.316 nan 8.250 nan 0.000 0.443 33 V N 0.550 120.450 119.914 -0.022 0.000 2.295 33 V HA -0.231 3.889 4.120 0.000 0.000 0.246 33 V C 1.967 177.825 176.094 -0.393 0.000 1.049 33 V CA 1.819 63.949 62.300 -0.284 0.000 1.024 33 V CB -0.471 30.924 31.823 -0.715 0.000 0.648 33 V HN 0.182 nan 8.190 nan 0.000 0.447 34 F N -0.220 119.661 119.950 -0.116 0.000 2.512 34 F HA 0.099 4.626 4.527 0.000 0.000 0.296 34 F C 2.347 178.093 175.800 -0.090 0.000 1.110 34 F CA 0.753 58.659 58.000 -0.156 0.000 1.446 34 F CB -0.375 38.535 39.000 -0.151 0.000 1.092 34 F HN 0.019 nan 8.300 nan 0.000 0.554 35 R N 1.212 121.773 120.500 0.103 0.000 2.189 35 R HA 0.051 4.391 4.340 0.000 0.000 0.218 35 R C 1.985 178.307 176.300 0.035 0.000 1.074 35 R CA 1.238 57.375 56.100 0.062 0.000 0.991 35 R CB -0.818 29.516 30.300 0.056 0.000 0.883 35 R HN 0.155 nan 8.270 nan 0.000 0.457 36 A N 0.447 123.279 122.820 0.019 0.000 1.873 36 A HA -0.050 4.270 4.320 0.000 0.000 0.215 36 A C 2.140 179.726 177.584 0.002 0.000 1.186 36 A CA 1.377 53.422 52.037 0.013 0.000 0.616 36 A CB -0.526 18.489 19.000 0.025 0.000 0.823 36 A HN 0.340 nan 8.150 nan 0.000 0.442 37 L N -0.875 120.331 121.223 -0.028 0.000 2.156 37 L HA -0.102 4.238 4.340 0.000 0.000 0.208 37 L C 3.013 179.894 176.870 0.017 0.000 1.095 37 L CA 0.806 55.635 54.840 -0.018 0.000 0.770 37 L CB -0.483 41.523 42.059 -0.089 0.000 0.914 37 L HN 0.427 nan 8.230 nan 0.000 0.439 38 A N -0.064 122.773 122.820 0.028 0.000 1.930 38 A HA -0.203 4.117 4.320 0.000 0.000 0.217 38 A C 1.909 179.507 177.584 0.022 0.000 1.175 38 A CA 1.770 53.824 52.037 0.028 0.000 0.627 38 A CB -0.387 18.632 19.000 0.033 0.000 0.815 38 A HN 0.322 nan 8.150 nan 0.000 0.443 39 D N 0.232 120.644 120.400 0.021 0.000 2.117 39 D HA -0.035 4.605 4.640 0.000 0.000 0.198 39 D C 2.064 178.374 176.300 0.017 0.000 0.982 39 D CA 1.557 55.567 54.000 0.017 0.000 0.828 39 D CB -0.431 40.378 40.800 0.016 0.000 0.967 39 D HN 0.415 nan 8.370 nan 0.000 0.464 40 A N 0.446 123.277 122.820 0.019 0.000 2.209 40 A HA -0.098 4.222 4.320 0.000 0.000 0.212 40 A C 0.578 178.177 177.584 0.025 0.000 1.158 40 A CA 0.501 52.551 52.037 0.022 0.000 0.742 40 A CB -0.444 18.572 19.000 0.026 0.000 0.790 40 A HN 0.278 nan 8.150 nan 0.000 0.472 41 E N -1.270 118.945 120.200 0.025 0.000 2.476 41 E HA -0.197 4.153 4.350 0.000 0.000 0.251 41 E C -0.772 175.849 176.600 0.035 0.000 1.130 41 E CA 0.494 56.909 56.400 0.026 0.000 0.736 41 E CB -1.639 28.074 29.700 0.021 0.000 1.298 41 E HN 0.728 nan 8.360 nan 0.000 0.400 42 I N 1.702 122.299 120.570 0.045 0.000 2.322 42 I HA 0.048 4.218 4.170 0.000 0.000 0.292 42 I C 1.073 177.232 176.117 0.069 0.000 1.060 42 I CA -0.123 61.216 61.300 0.066 0.000 1.309 42 I CB 0.400 38.455 38.000 0.093 0.000 1.415 42 I HN 0.131 nan 8.210 nan 0.000 0.492 43 N N 8.034 126.772 118.700 0.064 0.000 2.468 43 N HA 0.047 4.787 4.740 0.000 0.000 0.265 43 N C -0.097 175.460 175.510 0.078 0.000 1.199 43 N CA -0.508 52.575 53.050 0.055 0.000 0.928 43 N CB 0.783 39.296 38.487 0.043 0.000 1.059 43 N HN 0.483 nan 8.380 nan 0.000 0.467 44 I N 0.687 121.294 120.570 0.061 0.000 2.638 44 I HA 0.243 4.413 4.170 0.000 0.000 0.286 44 I C 0.175 176.332 176.117 0.067 0.000 1.088 44 I CA -0.117 61.231 61.300 0.080 0.000 1.397 44 I CB 1.260 39.264 38.000 0.007 0.000 1.414 44 I HN 0.593 nan 8.210 nan 0.000 0.566 45 D N 4.021 124.482 120.400 0.103 0.000 3.208 45 D HA 0.336 4.976 4.640 0.000 0.000 0.193 45 D C 0.253 176.592 176.300 0.066 0.000 1.283 45 D CA 0.016 54.056 54.000 0.068 0.000 1.473 45 D CB 0.446 41.288 40.800 0.071 0.000 1.040 45 D HN 0.563 nan 8.370 nan 0.000 0.173 46 M N 0.994 120.648 119.600 0.089 0.000 2.248 46 M HA 0.302 4.782 4.480 0.000 0.000 0.337 46 M C -0.634 175.748 176.300 0.137 0.000 1.121 46 M CA -0.015 55.333 55.300 0.079 0.000 1.155 46 M CB 1.399 34.038 32.600 0.066 0.000 1.514 46 M HN -0.007 nan 8.290 nan 0.000 0.452 47 V N 4.453 124.420 119.914 0.089 0.000 2.789 47 V HA 0.608 4.728 4.120 0.000 0.000 0.311 47 V C -0.726 175.425 176.094 0.095 0.000 1.073 47 V CA -0.760 61.627 62.300 0.144 0.000 0.921 47 V CB 2.397 34.239 31.823 0.032 0.000 1.009 47 V HN 0.714 nan 8.190 nan 0.000 0.426 48 L N 3.948 125.246 121.223 0.125 0.000 2.482 48 L HA 0.600 4.940 4.340 0.000 0.000 0.269 48 L C -0.850 176.064 176.870 0.073 0.000 0.967 48 L CA -0.139 54.743 54.840 0.070 0.000 0.851 48 L CB 1.981 44.068 42.059 0.046 0.000 1.242 48 L HN 0.713 nan 8.230 nan 0.000 0.404 49 Q N 3.249 123.079 119.800 0.049 0.000 2.275 49 Q HA 0.373 4.714 4.340 0.000 0.000 0.266 49 Q C -1.432 174.578 176.000 0.017 0.000 1.002 49 Q CA -0.568 55.257 55.803 0.036 0.000 0.761 49 Q CB 2.279 31.045 28.738 0.047 0.000 1.255 49 Q HN 0.583 nan 8.270 nan 0.000 0.446 50 N N 1.107 119.812 118.700 0.008 0.000 2.476 50 N HA 0.349 5.089 4.740 0.000 0.000 0.287 50 N C -0.446 175.065 175.510 0.002 0.000 1.262 50 N CA -0.167 52.885 53.050 0.003 0.000 0.980 50 N CB 1.198 39.684 38.487 -0.000 0.000 1.163 50 N HN 0.476 nan 8.380 nan 0.000 0.592 51 V N -0.390 119.524 119.914 0.000 0.000 2.924 51 V HA 0.368 4.488 4.120 0.000 0.000 0.305 51 V C 0.657 176.752 176.094 0.001 0.000 1.073 51 V CA -0.810 61.491 62.300 0.001 0.000 1.098 51 V CB 0.235 32.058 31.823 0.001 0.000 1.000 51 V HN 0.691 nan 8.190 nan 0.000 0.484 52 S N 2.796 118.498 115.700 0.003 0.000 2.593 52 S HA 0.581 5.051 4.470 0.000 0.000 0.269 52 S C 0.524 175.127 174.600 0.005 0.000 1.334 52 S CA -0.041 58.161 58.200 0.004 0.000 1.015 52 S CB 0.441 63.646 63.200 0.007 0.000 0.912 52 S HN 2.021 nan 8.310 nan 0.000 0.541 53 S N 0.622 116.326 115.700 0.006 0.000 2.562 53 S HA 0.380 4.850 4.470 0.000 0.000 0.281 53 S C 1.046 175.651 174.600 0.008 0.000 1.333 53 S CA -0.706 57.498 58.200 0.007 0.000 1.052 53 S CB -0.004 63.201 63.200 0.009 0.000 0.884 53 S HN 0.741 nan 8.310 nan 0.000 0.506 54 V N 2.350 122.269 119.914 0.007 0.000 2.346 54 V HA -0.116 4.004 4.120 0.000 0.000 0.244 54 V C 2.376 178.476 176.094 0.009 0.000 1.037 54 V CA 1.802 64.106 62.300 0.008 0.000 1.029 54 V CB -0.708 31.119 31.823 0.006 0.000 0.663 54 V HN 1.040 nan 8.190 nan 0.000 0.454 55 E N 0.242 120.447 120.200 0.009 0.000 2.033 55 E HA -0.289 4.061 4.350 0.000 0.000 0.199 55 E C 1.793 178.400 176.600 0.012 0.000 1.011 55 E CA 2.140 58.546 56.400 0.010 0.000 0.815 55 E CB -0.051 29.655 29.700 0.009 0.000 0.755 55 E HN 0.623 nan 8.360 nan 0.000 0.451 56 D N -1.709 118.699 120.400 0.014 0.000 2.154 56 D HA 0.023 4.663 4.640 0.000 0.000 0.211 56 D C 1.265 177.577 176.300 0.019 0.000 0.977 56 D CA 1.491 55.502 54.000 0.018 0.000 0.869 56 D CB -0.029 40.782 40.800 0.019 0.000 1.022 56 D HN 0.444 nan 8.370 nan 0.000 0.461 57 G N 0.650 109.461 108.800 0.018 0.000 2.145 57 G HA2 -0.142 3.818 3.960 0.000 0.000 0.176 57 G HA3 -0.142 3.818 3.960 0.000 0.000 0.176 57 G C 0.180 175.093 174.900 0.022 0.000 1.013 57 G CA 0.369 45.480 45.100 0.019 0.000 0.689 57 G HN 0.579 nan 8.290 nan 0.000 0.506 58 T N -2.054 112.512 114.554 0.019 0.000 2.883 58 T HA 0.849 5.199 4.350 0.000 0.000 0.301 58 T C -0.113 174.589 174.700 0.004 0.000 1.158 58 T CA 0.234 62.344 62.100 0.017 0.000 1.007 58 T CB 2.674 71.560 68.868 0.029 0.000 1.186 58 T HN 0.862 nan 8.240 nan 0.000 0.499 59 T N -0.155 114.392 114.554 -0.010 0.000 2.773 59 T HA 0.744 5.094 4.350 0.000 0.000 0.278 59 T C -1.481 173.193 174.700 -0.043 0.000 1.011 59 T CA -0.954 61.134 62.100 -0.019 0.000 1.014 59 T CB 1.287 70.146 68.868 -0.016 0.000 1.293 59 T HN 0.668 nan 8.240 nan 0.000 0.554 60 D N 0.052 120.428 120.400 -0.040 0.000 2.350 60 D HA 0.578 5.218 4.640 0.000 0.000 0.245 60 D C -1.075 175.198 176.300 -0.045 0.000 1.036 60 D CA -0.444 53.521 54.000 -0.058 0.000 0.848 60 D CB 1.837 42.615 40.800 -0.035 0.000 1.307 60 D HN 0.261 nan 8.370 nan 0.000 0.469 61 I N 1.373 121.903 120.570 -0.067 0.000 2.359 61 I HA 0.144 4.314 4.170 0.000 0.000 0.284 61 I C 0.172 176.338 176.117 0.083 0.000 1.018 61 I CA -0.178 61.127 61.300 0.008 0.000 1.173 61 I CB 1.281 39.251 38.000 -0.051 0.000 1.326 61 I HN 0.070 nan 8.210 nan 0.000 0.462 62 T N 7.535 122.146 114.554 0.095 0.000 2.767 62 T HA 0.629 4.979 4.350 0.000 0.000 0.288 62 T C -0.471 174.346 174.700 0.196 0.000 0.963 62 T CA -0.169 61.972 62.100 0.067 0.000 1.019 62 T CB 0.220 69.090 68.868 0.003 0.000 0.923 62 T HN 0.317 nan 8.240 nan 0.000 0.468 63 F N 0.225 120.212 119.950 0.063 0.000 2.599 63 F HA 0.808 5.335 4.527 -0.000 0.000 0.311 63 F C -0.008 175.840 175.800 0.080 0.000 1.076 63 F CA -1.216 56.850 58.000 0.110 0.000 0.937 63 F CB 1.109 40.244 39.000 0.225 0.000 1.282 63 F HN 0.498 nan 8.300 nan 0.000 0.460 64 T N -0.200 114.459 114.554 0.176 0.000 2.945 64 T HA 0.802 5.152 4.350 0.000 0.000 0.286 64 T C -0.463 174.363 174.700 0.210 0.000 1.025 64 T CA -0.464 61.681 62.100 0.074 0.000 1.039 64 T CB 1.309 70.207 68.868 0.050 0.000 1.068 64 T HN 1.553 nan 8.240 nan 0.000 0.497 65 C N -0.542 118.843 119.300 0.141 0.000 3.311 65 C HA 0.782 5.242 4.460 0.000 0.000 0.325 65 C C -3.016 172.039 174.990 0.110 0.000 1.352 65 C CA -2.195 56.925 59.018 0.170 0.000 1.308 65 C CB 0.947 28.839 27.740 0.254 0.000 1.619 65 C HN 0.754 nan 8.230 nan 0.000 0.469 66 P HA 0.058 nan 4.420 nan 0.000 0.260 66 P C 0.794 178.143 177.300 0.082 0.000 1.185 66 P CA 0.772 63.917 63.100 0.075 0.000 0.763 66 P CB 0.411 32.151 31.700 0.066 0.000 0.776 67 R N 3.055 123.599 120.500 0.073 0.000 2.133 67 R HA -0.183 4.157 4.340 0.000 0.000 0.247 67 R C 1.848 178.214 176.300 0.109 0.000 1.151 67 R CA 2.203 58.357 56.100 0.091 0.000 0.971 67 R CB -0.421 29.917 30.300 0.064 0.000 0.866 67 R HN 0.381 nan 8.270 nan 0.000 0.447 68 S N 0.547 116.293 115.700 0.077 0.000 2.400 68 S HA -0.131 4.339 4.470 0.000 0.000 0.232 68 S C 0.732 175.365 174.600 0.056 0.000 1.025 68 S CA 1.728 59.966 58.200 0.063 0.000 0.993 68 S CB -0.112 63.116 63.200 0.046 0.000 0.808 68 S HN 0.491 nan 8.310 nan 0.000 0.478 69 D N 0.453 120.893 120.400 0.067 0.000 2.328 69 D HA 0.207 4.847 4.640 0.000 0.000 0.226 69 D C 1.686 178.027 176.300 0.069 0.000 1.066 69 D CA 0.318 54.355 54.000 0.062 0.000 0.861 69 D CB -0.173 40.673 40.800 0.078 0.000 0.912 69 D HN 0.376 nan 8.370 nan 0.000 0.521 70 G N 0.683 109.537 108.800 0.090 0.000 2.404 70 G HA2 -0.254 3.706 3.960 0.000 0.000 0.214 70 G HA3 -0.254 3.706 3.960 0.000 0.000 0.214 70 G C 1.612 176.406 174.900 -0.178 0.000 1.189 70 G CA 0.038 45.227 45.100 0.148 0.000 0.789 70 G HN 0.176 nan 8.290 nan 0.000 0.533 71 R N 0.262 120.453 120.500 -0.514 0.000 2.075 71 R HA 0.036 4.376 4.340 0.000 0.000 0.232 71 R C 2.580 178.682 176.300 -0.329 0.000 1.126 71 R CA 1.212 56.825 56.100 -0.812 0.000 0.963 71 R CB -0.280 29.646 30.300 -0.624 0.000 0.858 71 R HN 0.311 nan 8.270 nan 0.000 0.435 72 R N 0.097 120.499 120.500 -0.163 0.000 2.083 72 R HA -0.145 4.195 4.340 0.000 0.000 0.237 72 R C 2.005 178.291 176.300 -0.023 0.000 1.137 72 R CA 1.743 57.803 56.100 -0.067 0.000 0.951 72 R CB -0.335 29.951 30.300 -0.024 0.000 0.851 72 R HN 0.302 nan 8.270 nan 0.000 0.434 73 A N 1.024 123.854 122.820 0.016 0.000 1.930 73 A HA -0.167 4.153 4.320 0.000 0.000 0.217 73 A C 2.219 179.874 177.584 0.120 0.000 1.175 73 A CA 1.376 53.482 52.037 0.116 0.000 0.627 73 A CB -0.521 18.622 19.000 0.240 0.000 0.815 73 A HN 0.465 nan 8.150 nan 0.000 0.443 74 M N -0.392 119.224 119.600 0.027 0.000 2.117 74 M HA -0.162 4.318 4.480 0.000 0.000 0.262 74 M C 1.637 177.958 176.300 0.034 0.000 1.065 74 M CA 1.951 57.271 55.300 0.033 0.000 1.114 74 M CB -0.338 32.236 32.600 -0.045 0.000 1.361 74 M HN 0.531 nan 8.290 nan 0.000 0.408 75 E N -0.098 120.093 120.200 -0.016 0.000 2.427 75 E HA -0.061 4.289 4.350 0.000 0.000 0.196 75 E C 1.857 178.471 176.600 0.022 0.000 1.028 75 E CA 0.167 56.565 56.400 -0.003 0.000 0.864 75 E CB 0.236 29.914 29.700 -0.036 0.000 0.813 75 E HN 0.463 nan 8.360 nan 0.000 0.514 76 I N 0.784 121.378 120.570 0.040 0.000 2.233 76 I HA -0.198 3.972 4.170 0.000 0.000 0.243 76 I C 1.929 178.094 176.117 0.080 0.000 1.093 76 I CA 0.986 62.316 61.300 0.050 0.000 1.380 76 I CB -0.423 37.610 38.000 0.054 0.000 1.067 76 I HN 0.231 nan 8.210 nan 0.000 0.413 77 L N 1.092 122.394 121.223 0.133 0.000 2.376 77 L HA -0.146 4.194 4.340 0.000 0.000 0.219 77 L C 2.854 179.859 176.870 0.225 0.000 1.133 77 L CA 1.446 56.430 54.840 0.240 0.000 0.816 77 L CB -1.795 40.437 42.059 0.289 0.000 0.933 77 L HN 0.289 nan 8.230 nan 0.000 0.449 78 K N 0.728 121.204 120.400 0.127 0.000 2.097 78 K HA -0.180 4.140 4.320 0.000 0.000 0.206 78 K C 2.427 179.031 176.600 0.007 0.000 1.049 78 K CA 1.748 58.080 56.287 0.075 0.000 0.933 78 K CB -1.048 31.481 32.500 0.048 0.000 0.717 78 K HN 0.419 nan 8.250 nan 0.000 0.442 79 K N 0.263 120.663 120.400 -0.001 0.000 2.147 79 K HA 0.151 4.471 4.320 0.000 0.000 0.205 79 K C 1.363 177.907 176.600 -0.095 0.000 1.049 79 K CA 1.361 57.625 56.287 -0.038 0.000 0.936 79 K CB -0.521 31.966 32.500 -0.021 0.000 0.722 79 K HN 0.319 nan 8.250 nan 0.000 0.446 80 L N 1.378 122.530 121.223 -0.118 0.000 2.399 80 L HA 0.345 4.685 4.340 0.000 0.000 0.257 80 L C 0.099 176.591 176.870 -0.630 0.000 1.236 80 L CA 0.337 55.007 54.840 -0.282 0.000 1.144 80 L CB -0.389 41.564 42.059 -0.177 0.000 1.379 80 L HN 0.663 nan 8.230 nan 0.000 0.414 86 W N 2.323 123.620 121.300 -0.004 0.000 2.303 86 W HA 0.434 5.094 4.660 0.000 0.000 0.334 86 W C 1.806 178.326 176.519 0.001 0.000 1.197 86 W CA -0.589 56.755 57.345 -0.001 0.000 1.262 86 W CB 0.096 29.554 29.460 -0.003 0.000 1.153 86 W HN -0.095 nan 8.180 nan 0.000 0.596 87 T N 0.675 115.369 114.554 0.234 0.000 2.857 87 T HA 0.006 4.356 4.350 0.000 0.000 0.266 87 T C 0.592 175.362 174.700 0.116 0.000 1.048 87 T CA 2.117 64.295 62.100 0.130 0.000 1.139 87 T CB -0.275 68.647 68.868 0.089 0.000 0.874 87 T HN 0.621 nan 8.240 nan 0.000 0.455 88 N N -1.713 117.071 118.700 0.141 0.000 3.355 88 N HA 0.536 5.276 4.740 0.000 0.000 0.238 88 N C -1.796 173.788 175.510 0.122 0.000 1.466 88 N CA -0.143 52.976 53.050 0.115 0.000 0.882 88 N CB 1.304 39.833 38.487 0.071 0.000 1.406 88 N HN 0.151 nan 8.380 nan 0.000 0.500 89 V N 0.808 120.784 119.914 0.103 0.000 2.668 89 V HA 0.705 4.825 4.120 0.000 0.000 0.304 89 V C -0.668 175.468 176.094 0.070 0.000 1.071 89 V CA -0.486 61.868 62.300 0.090 0.000 0.894 89 V CB 1.276 33.177 31.823 0.130 0.000 1.008 89 V HN 0.812 nan 8.190 nan 0.000 0.425 90 L N 4.281 125.533 121.223 0.047 0.000 2.334 90 L HA 0.610 4.950 4.340 0.000 0.000 0.276 90 L C -0.997 175.921 176.870 0.081 0.000 1.014 90 L CA -0.658 54.213 54.840 0.051 0.000 0.815 90 L CB 1.983 44.050 42.059 0.012 0.000 1.268 90 L HN 0.708 nan 8.230 nan 0.000 0.428 91 Y N 2.322 122.596 120.300 -0.042 0.000 2.420 91 Y HA 0.468 5.018 4.550 0.000 0.000 0.334 91 Y C -0.828 175.040 175.900 -0.053 0.000 1.094 91 Y CA -0.419 57.648 58.100 -0.055 0.000 1.126 91 Y CB 1.630 40.072 38.460 -0.030 0.000 1.217 91 Y HN 0.509 nan 8.280 nan 0.000 0.462 92 D N 4.106 124.083 120.400 -0.705 0.000 2.966 92 D HA 0.128 4.768 4.640 0.000 0.000 0.222 92 D C -1.618 174.249 176.300 -0.722 0.000 1.292 92 D CA -0.404 53.222 54.000 -0.623 0.000 0.907 92 D CB 1.654 42.283 40.800 -0.285 0.000 1.621 92 D HN 0.819 nan 8.370 nan 0.000 0.557 93 D N 1.817 121.860 120.400 -0.595 0.000 2.712 93 D HA 0.053 4.693 4.640 0.000 0.000 0.300 93 D C -0.169 176.031 176.300 -0.167 0.000 1.521 93 D CA -0.061 53.744 54.000 -0.325 0.000 0.790 93 D CB -0.065 40.582 40.800 -0.254 0.000 1.155 93 D HN 0.326 nan 8.370 nan 0.000 0.456 94 Q N 0.408 120.115 119.800 -0.155 0.000 2.129 94 Q HA 0.287 4.627 4.340 0.000 0.000 0.274 94 Q C -0.395 175.560 176.000 -0.075 0.000 0.854 94 Q CA -0.345 55.404 55.803 -0.090 0.000 1.123 94 Q CB 2.266 30.958 28.738 -0.076 0.000 1.226 94 Q HN 0.159 nan 8.270 nan 0.000 0.454 95 V N 0.296 120.161 119.914 -0.083 0.000 2.567 95 V HA 0.810 4.930 4.120 0.000 0.000 0.289 95 V C -0.029 176.045 176.094 -0.033 0.000 1.049 95 V CA -0.123 62.142 62.300 -0.059 0.000 0.969 95 V CB 1.341 33.121 31.823 -0.072 0.000 0.995 95 V HN 0.348 nan 8.190 nan 0.000 0.471 96 G N 4.716 113.506 108.800 -0.017 0.000 2.524 96 G HA2 0.546 4.506 3.960 0.000 0.000 0.310 96 G HA3 0.546 4.506 3.960 0.000 0.000 0.310 96 G C -1.431 173.476 174.900 0.012 0.000 1.279 96 G CA -0.768 44.331 45.100 -0.001 0.000 0.974 96 G HN 0.816 nan 8.290 nan 0.000 0.484 97 K N 0.894 121.307 120.400 0.021 0.000 2.274 97 K HA 0.619 4.939 4.320 0.000 0.000 0.262 97 K C -1.400 175.231 176.600 0.052 0.000 0.961 97 K CA -0.659 55.649 56.287 0.036 0.000 0.833 97 K CB 2.192 34.710 32.500 0.031 0.000 1.102 97 K HN 0.343 nan 8.250 nan 0.000 0.436 98 V N 3.447 123.410 119.914 0.082 0.000 2.487 98 V HA 0.531 4.651 4.120 0.000 0.000 0.298 98 V C -1.341 174.862 176.094 0.182 0.000 1.028 98 V CA -0.211 62.153 62.300 0.107 0.000 0.860 98 V CB 1.936 33.810 31.823 0.085 0.000 0.991 98 V HN 0.888 nan 8.190 nan 0.000 0.427 99 S N 6.456 122.246 115.700 0.151 0.000 2.566 99 S HA 0.732 5.202 4.470 0.000 0.000 0.298 99 S C -0.992 173.725 174.600 0.194 0.000 1.083 99 S CA -0.547 57.750 58.200 0.162 0.000 0.978 99 S CB 1.807 65.050 63.200 0.073 0.000 1.073 99 S HN 0.815 nan 8.310 nan 0.000 0.491 100 L N 3.093 124.461 121.223 0.242 0.000 2.294 100 L HA 0.605 4.945 4.340 0.000 0.000 0.283 100 L C -1.094 175.819 176.870 0.072 0.000 1.015 100 L CA -0.391 54.557 54.840 0.181 0.000 0.831 100 L CB 0.873 43.135 42.059 0.338 0.000 1.217 100 L HN 0.475 nan 8.230 nan 0.000 0.420 101 V N 5.371 125.306 119.914 0.036 0.000 2.567 101 V HA 0.966 5.086 4.120 0.000 0.000 0.289 101 V C 0.709 176.809 176.094 0.009 0.000 1.049 101 V CA 0.437 62.746 62.300 0.016 0.000 0.969 101 V CB 0.694 32.523 31.823 0.011 0.000 0.995 101 V HN 1.007 nan 8.190 nan 0.000 0.471 102 G N 2.443 111.246 108.800 0.006 0.000 2.393 102 G HA2 0.767 4.727 3.960 0.000 0.000 0.264 102 G HA3 0.767 4.727 3.960 0.000 0.000 0.264 102 G C -1.352 173.550 174.900 0.003 0.000 1.221 102 G CA 0.172 45.274 45.100 0.004 0.000 0.912 102 G HN 1.324 nan 8.290 nan 0.000 0.483 103 A N -2.084 120.740 122.820 0.006 0.000 2.589 103 A HA 0.814 5.134 4.320 0.000 0.000 0.296 103 A C 0.504 178.102 177.584 0.022 0.000 1.062 103 A CA 0.818 52.861 52.037 0.010 0.000 0.686 103 A CB 0.968 19.972 19.000 0.007 0.000 1.282 103 A HN 2.717 nan 8.150 nan 0.000 0.404 104 G N 0.560 109.377 108.800 0.029 0.000 2.289 104 G HA2 -0.164 3.796 3.960 0.000 0.000 0.280 104 G HA3 -0.164 3.796 3.960 0.000 0.000 0.280 104 G C 0.406 175.358 174.900 0.087 0.000 1.089 104 G CA 0.614 45.747 45.100 0.055 0.000 0.939 104 G HN 0.897 nan 8.290 nan 0.000 0.499 105 M N -0.893 118.740 119.600 0.054 0.000 2.428 105 M HA 0.190 4.670 4.480 0.000 0.000 0.239 105 M C 2.226 178.550 176.300 0.040 0.000 1.121 105 M CA 0.700 56.037 55.300 0.061 0.000 1.019 105 M CB 0.185 32.801 32.600 0.026 0.000 1.485 105 M HN 0.318 nan 8.290 nan 0.000 0.484 106 K N 1.080 121.491 120.400 0.018 0.000 2.062 106 K HA -0.101 4.219 4.320 0.000 0.000 0.205 106 K C 1.938 178.517 176.600 -0.034 0.000 1.051 106 K CA 1.807 58.089 56.287 -0.009 0.000 0.941 106 K CB 0.109 32.599 32.500 -0.016 0.000 0.719 106 K HN 0.306 nan 8.250 nan 0.000 0.440 107 S N -0.467 115.201 115.700 -0.054 0.000 2.522 107 S HA -0.035 4.435 4.470 0.000 0.000 0.227 107 S C 0.340 174.702 174.600 -0.396 0.000 0.986 107 S CA 0.043 58.125 58.200 -0.195 0.000 0.929 107 S CB -0.141 62.932 63.200 -0.212 0.000 0.769 107 S HN 0.265 nan 8.310 nan 0.000 0.529 108 H N 1.593 120.661 119.070 -0.003 0.000 2.675 108 H HA 0.311 4.867 4.556 -0.000 0.000 0.258 108 H C -2.409 172.920 175.328 0.001 0.000 1.271 108 H CA -1.625 54.423 56.048 0.000 0.000 1.462 108 H CB 1.450 31.214 29.762 0.003 0.000 1.467 108 H HN 0.259 nan 8.280 nan 0.000 0.501 109 P HA -0.026 nan 4.420 nan 0.000 0.233 109 P C 1.806 179.137 177.300 0.051 0.000 1.167 109 P CA 0.569 63.691 63.100 0.037 0.000 0.770 109 P CB 0.249 31.954 31.700 0.009 0.000 0.837 110 G N 0.413 109.256 108.800 0.071 0.000 2.450 110 G HA2 -0.229 3.731 3.960 0.000 0.000 0.220 110 G HA3 -0.229 3.731 3.960 0.000 0.000 0.220 110 G C 1.547 176.490 174.900 0.071 0.000 1.130 110 G CA 0.627 45.767 45.100 0.065 0.000 0.760 110 G HN 0.160 nan 8.290 nan 0.000 0.557 111 V N 1.181 121.143 119.914 0.079 0.000 2.255 111 V HA -0.228 3.892 4.120 0.000 0.000 0.247 111 V C 3.162 179.321 176.094 0.109 0.000 1.051 111 V CA 2.466 64.819 62.300 0.088 0.000 1.018 111 V CB -1.136 30.732 31.823 0.075 0.000 0.641 111 V HN 0.417 nan 8.190 nan 0.000 0.445 112 T N 0.347 114.936 114.554 0.058 0.000 2.720 112 T HA -0.179 4.171 4.350 0.000 0.000 0.268 112 T C 2.027 176.772 174.700 0.074 0.000 1.037 112 T CA 1.697 63.809 62.100 0.021 0.000 1.144 112 T CB -0.461 68.396 68.868 -0.019 0.000 0.864 112 T HN 0.587 nan 8.240 nan 0.000 0.444 113 A N 1.781 124.644 122.820 0.071 0.000 1.841 113 A HA -0.095 4.225 4.320 0.000 0.000 0.214 113 A C 2.210 179.853 177.584 0.099 0.000 1.195 113 A CA 1.493 53.573 52.037 0.072 0.000 0.611 113 A CB -0.641 18.388 19.000 0.049 0.000 0.835 113 A HN 0.543 nan 8.150 nan 0.000 0.443 114 E N -1.313 118.944 120.200 0.094 0.000 2.209 114 E HA -0.178 4.172 4.350 0.000 0.000 0.196 114 E C 1.662 178.322 176.600 0.100 0.000 0.993 114 E CA 1.065 57.511 56.400 0.077 0.000 0.819 114 E CB -0.282 29.451 29.700 0.054 0.000 0.745 114 E HN 0.702 nan 8.360 nan 0.000 0.477 115 F N 1.070 121.018 119.950 -0.004 0.000 2.095 115 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 115 F C 2.146 177.944 175.800 -0.003 0.000 1.104 115 F CA 1.329 59.325 58.000 -0.007 0.000 1.232 115 F CB 0.101 39.097 39.000 -0.008 0.000 0.987 115 F HN -0.031 nan 8.300 nan 0.000 0.475 116 M N -0.401 119.397 119.600 0.330 0.000 2.419 116 M HA -0.074 4.406 4.480 0.000 0.000 0.264 116 M C 1.766 178.121 176.300 0.092 0.000 1.082 116 M CA 1.194 56.623 55.300 0.215 0.000 1.119 116 M CB -0.992 31.700 32.600 0.153 0.000 1.398 116 M HN 0.263 nan 8.290 nan 0.000 0.453 117 E N 1.085 121.325 120.200 0.067 0.000 2.076 117 E HA -0.027 4.323 4.350 0.000 0.000 0.190 117 E C 2.205 178.804 176.600 -0.000 0.000 0.979 117 E CA 1.051 57.469 56.400 0.029 0.000 0.807 117 E CB -0.076 29.640 29.700 0.027 0.000 0.761 117 E HN 0.477 nan 8.360 nan 0.000 0.454 118 A N 0.775 123.579 122.820 -0.026 0.000 1.972 118 A HA -0.156 4.164 4.320 0.000 0.000 0.219 118 A C 1.999 179.536 177.584 -0.078 0.000 1.169 118 A CA 1.129 53.126 52.037 -0.067 0.000 0.635 118 A CB -0.246 18.680 19.000 -0.122 0.000 0.810 118 A HN 0.091 nan 8.150 nan 0.000 0.446 119 L N -0.273 120.902 121.223 -0.079 0.000 2.162 119 L HA -0.023 4.317 4.340 0.000 0.000 0.205 119 L C 2.537 179.395 176.870 -0.020 0.000 1.086 119 L CA 1.899 56.702 54.840 -0.061 0.000 0.778 119 L CB -0.661 41.368 42.059 -0.050 0.000 0.928 119 L HN 0.622 nan 8.230 nan 0.000 0.446 120 R N -0.680 119.818 120.500 -0.003 0.000 2.120 120 R HA -0.101 4.239 4.340 0.000 0.000 0.234 120 R C 1.206 177.504 176.300 -0.004 0.000 1.123 120 R CA 1.591 57.693 56.100 0.003 0.000 0.975 120 R CB -0.730 29.577 30.300 0.012 0.000 0.866 120 R HN 0.187 nan 8.270 nan 0.000 0.446 121 D N 0.354 120.748 120.400 -0.010 0.000 2.363 121 D HA -0.014 4.626 4.640 0.000 0.000 0.220 121 D C 0.915 177.206 176.300 -0.015 0.000 0.994 121 D CA 0.784 54.777 54.000 -0.011 0.000 0.890 121 D CB 0.531 41.323 40.800 -0.013 0.000 0.906 121 D HN 0.223 nan 8.370 nan 0.000 0.530 122 V N 0.359 120.262 119.914 -0.019 0.000 3.427 122 V HA 0.069 4.189 4.120 0.000 0.000 0.305 122 V C 0.690 176.775 176.094 -0.014 0.000 1.412 122 V CA -0.365 61.924 62.300 -0.019 0.000 1.086 122 V CB -0.781 31.026 31.823 -0.027 0.000 0.964 122 V HN 0.244 nan 8.190 nan 0.000 0.439 123 N N 1.485 120.179 118.700 -0.010 0.000 2.641 123 N HA -0.168 4.572 4.740 0.000 0.000 0.267 123 N C -0.762 174.744 175.510 -0.005 0.000 1.087 123 N CA 0.273 53.319 53.050 -0.006 0.000 0.731 123 N CB -0.278 38.206 38.487 -0.005 0.000 0.886 123 N HN 0.342 nan 8.380 nan 0.000 0.547 124 V N 0.797 120.709 119.914 -0.004 0.000 2.495 124 V HA 0.425 4.545 4.120 0.000 0.000 0.298 124 V C 0.858 176.957 176.094 0.007 0.000 1.031 124 V CA -0.265 62.034 62.300 -0.002 0.000 0.871 124 V CB 1.489 33.308 31.823 -0.007 0.000 0.988 124 V HN 0.542 nan 8.190 nan 0.000 0.432 125 N N 4.115 122.818 118.700 0.006 0.000 2.416 125 N HA 0.446 5.186 4.740 0.000 0.000 0.265 125 N C -0.482 175.039 175.510 0.018 0.000 1.195 125 N CA -0.195 52.860 53.050 0.009 0.000 0.943 125 N CB 0.139 38.627 38.487 0.001 0.000 1.115 125 N HN 0.606 nan 8.380 nan 0.000 0.481 126 I N 1.835 122.422 120.570 0.027 0.000 2.269 126 I HA 0.141 4.311 4.170 0.000 0.000 0.293 126 I C 1.223 177.354 176.117 0.023 0.000 1.106 126 I CA -0.099 61.225 61.300 0.041 0.000 1.248 126 I CB 0.740 38.777 38.000 0.061 0.000 1.444 126 I HN 0.679 nan 8.210 nan 0.000 0.497 127 E N 4.045 124.254 120.200 0.015 0.000 2.045 127 E HA 0.130 4.480 4.350 0.000 0.000 0.190 127 E C -0.098 176.503 176.600 0.001 0.000 0.968 127 E CA 0.733 57.134 56.400 0.002 0.000 0.813 127 E CB 0.179 29.875 29.700 -0.008 0.000 0.780 127 E HN 0.285 nan 8.360 nan 0.000 0.455 128 L N 0.399 121.624 121.223 0.002 0.000 2.303 128 L HA 0.475 4.815 4.340 0.000 0.000 0.266 128 L C -0.480 176.388 176.870 -0.004 0.000 1.011 128 L CA -0.486 54.352 54.840 -0.003 0.000 0.818 128 L CB 1.795 43.850 42.059 -0.006 0.000 1.326 128 L HN 0.015 nan 8.230 nan 0.000 0.435 129 I N 0.244 120.804 120.570 -0.017 0.000 2.656 129 I HA 0.492 4.662 4.170 0.000 0.000 0.292 129 I C -0.775 175.314 176.117 -0.046 0.000 1.144 129 I CA -0.343 60.932 61.300 -0.042 0.000 1.038 129 I CB 2.190 40.159 38.000 -0.051 0.000 1.244 129 I HN 0.460 nan 8.210 nan 0.000 0.420 130 S N 3.805 119.466 115.700 -0.065 0.000 2.385 130 S HA 0.395 4.865 4.470 0.000 0.000 0.191 130 S C -0.453 174.100 174.600 -0.077 0.000 1.196 130 S CA -0.454 57.714 58.200 -0.054 0.000 1.178 130 S CB 0.586 63.769 63.200 -0.029 0.000 1.258 130 S HN 0.823 nan 8.310 nan 0.000 0.430 131 T N 0.829 115.329 114.554 -0.091 0.000 2.922 131 T HA 0.939 5.289 4.350 0.000 0.000 0.281 131 T C 0.213 174.870 174.700 -0.071 0.000 1.005 131 T CA 0.007 62.043 62.100 -0.108 0.000 0.982 131 T CB 1.659 70.437 68.868 -0.149 0.000 1.158 131 T HN 1.096 nan 8.240 nan 0.000 0.566 132 S N -0.995 114.665 115.700 -0.066 0.000 2.755 132 S HA 0.367 4.837 4.470 0.000 0.000 0.286 132 S C 0.618 175.194 174.600 -0.039 0.000 1.207 132 S CA -0.781 57.392 58.200 -0.045 0.000 0.892 132 S CB 0.576 63.755 63.200 -0.035 0.000 1.240 132 S HN 0.707 nan 8.310 nan 0.000 0.525 133 E N 0.479 120.663 120.200 -0.025 0.000 2.153 133 E HA -0.061 4.289 4.350 0.000 0.000 0.194 133 E C 1.555 178.148 176.600 -0.011 0.000 0.988 133 E CA 1.790 58.181 56.400 -0.014 0.000 0.811 133 E CB -0.443 29.252 29.700 -0.008 0.000 0.746 133 E HN 0.683 nan 8.360 nan 0.000 0.466 134 I N -1.691 118.869 120.570 -0.015 0.000 4.018 134 I HA 0.217 4.387 4.170 0.000 0.000 0.337 134 I C 0.534 176.643 176.117 -0.014 0.000 1.327 134 I CA -0.418 60.876 61.300 -0.010 0.000 1.100 134 I CB 0.321 38.316 38.000 -0.008 0.000 1.025 134 I HN -0.137 nan 8.210 nan 0.000 0.396 135 R N 0.924 121.407 120.500 -0.028 0.000 2.690 135 R HA 0.656 4.996 4.340 0.000 0.000 0.269 135 R C -1.810 174.437 176.300 -0.088 0.000 1.037 135 R CA -0.868 55.210 56.100 -0.037 0.000 0.877 135 R CB 1.310 31.596 30.300 -0.023 0.000 1.255 135 R HN 0.088 nan 8.270 nan 0.000 0.467 136 I N 2.181 122.669 120.570 -0.136 0.000 2.495 136 I HA 0.261 4.431 4.170 0.000 0.000 0.277 136 I C -0.753 175.174 176.117 -0.316 0.000 1.045 136 I CA -0.634 60.469 61.300 -0.329 0.000 1.135 136 I CB 2.034 39.663 38.000 -0.619 0.000 1.241 136 I HN 0.604 nan 8.210 nan 0.000 0.469 137 S N 5.286 120.875 115.700 -0.184 0.000 2.489 137 S HA 0.720 5.190 4.470 0.000 0.000 0.291 137 S C -0.210 174.345 174.600 -0.074 0.000 1.151 137 S CA -0.689 57.470 58.200 -0.068 0.000 1.082 137 S CB 2.070 65.255 63.200 -0.025 0.000 1.019 137 S HN 0.438 nan 8.310 nan 0.000 0.492 138 V N 1.021 120.955 119.914 0.033 0.000 2.808 138 V HA 0.604 4.724 4.120 0.000 0.000 0.308 138 V C -1.021 175.113 176.094 0.067 0.000 1.099 138 V CA -1.070 61.261 62.300 0.052 0.000 0.920 138 V CB 1.286 33.190 31.823 0.135 0.000 1.014 138 V HN 0.764 nan 8.190 nan 0.000 0.425 139 L N 6.161 127.405 121.223 0.036 0.000 2.265 139 L HA 0.606 4.946 4.340 0.000 0.000 0.288 139 L C 0.069 176.954 176.870 0.024 0.000 1.058 139 L CA -0.436 54.418 54.840 0.023 0.000 0.809 139 L CB 1.267 43.327 42.059 0.001 0.000 1.179 139 L HN 0.776 nan 8.230 nan 0.000 0.429 140 I N 0.560 121.143 120.570 0.023 0.000 3.522 140 I HA 0.564 4.734 4.170 0.000 0.000 0.292 140 I C -0.371 175.745 176.117 -0.002 0.000 1.147 140 I CA -1.429 59.880 61.300 0.015 0.000 1.032 140 I CB 1.579 39.595 38.000 0.026 0.000 1.337 140 I HN 0.437 nan 8.210 nan 0.000 0.496 141 R N 1.753 122.249 120.500 -0.006 0.000 2.389 141 R HA 0.134 4.474 4.340 0.000 0.000 0.295 141 R C 1.290 177.582 176.300 -0.014 0.000 1.075 141 R CA 0.453 56.544 56.100 -0.016 0.000 1.005 141 R CB 0.174 30.464 30.300 -0.017 0.000 0.987 141 R HN 0.811 nan 8.270 nan 0.000 0.452 142 E N 2.175 122.363 120.200 -0.020 0.000 2.136 142 E HA -0.349 4.001 4.350 0.000 0.000 0.202 142 E C 0.252 176.846 176.600 -0.011 0.000 1.019 142 E CA 2.366 58.757 56.400 -0.015 0.000 0.819 142 E CB 0.137 29.824 29.700 -0.022 0.000 0.739 142 E HN 0.704 nan 8.360 nan 0.000 0.458 143 D N 0.260 120.653 120.400 -0.013 0.000 2.178 143 D HA -0.115 4.525 4.640 0.000 0.000 0.202 143 D C 1.008 177.303 176.300 -0.009 0.000 0.974 143 D CA 1.273 55.267 54.000 -0.011 0.000 0.841 143 D CB -0.116 40.677 40.800 -0.012 0.000 0.953 143 D HN 0.262 nan 8.370 nan 0.000 0.478 144 D N -0.454 119.941 120.400 -0.009 0.000 2.349 144 D HA -0.004 4.636 4.640 0.000 0.000 0.224 144 D C 1.662 177.958 176.300 -0.007 0.000 1.029 144 D CA -0.033 53.962 54.000 -0.008 0.000 0.879 144 D CB 0.081 40.876 40.800 -0.008 0.000 0.906 144 D HN 0.085 nan 8.370 nan 0.000 0.528 145 L N 0.994 122.215 121.223 -0.003 0.000 1.997 145 L HA -0.211 4.129 4.340 0.000 0.000 0.216 145 L C 1.677 178.548 176.870 0.002 0.000 1.074 145 L CA 1.776 56.618 54.840 0.003 0.000 0.763 145 L CB -0.683 41.380 42.059 0.007 0.000 0.890 145 L HN -0.026 nan 8.230 nan 0.000 0.434 146 D N -0.999 119.399 120.400 -0.004 0.000 2.123 146 D HA -0.066 4.574 4.640 0.000 0.000 0.200 146 D C 2.212 178.505 176.300 -0.013 0.000 0.976 146 D CA 1.326 55.321 54.000 -0.008 0.000 0.831 146 D CB -0.245 40.546 40.800 -0.016 0.000 0.974 146 D HN 0.315 nan 8.370 nan 0.000 0.469 147 A N 0.689 123.500 122.820 -0.015 0.000 2.015 147 A HA 0.044 4.364 4.320 0.000 0.000 0.219 147 A C 2.209 179.778 177.584 -0.026 0.000 1.163 147 A CA 1.835 53.860 52.037 -0.020 0.000 0.646 147 A CB -0.557 18.432 19.000 -0.018 0.000 0.806 147 A HN 0.225 nan 8.150 nan 0.000 0.448 148 A N -0.083 122.721 122.820 -0.027 0.000 1.872 148 A HA 0.266 4.586 4.320 0.000 0.000 0.214 148 A C 2.502 180.052 177.584 -0.057 0.000 1.187 148 A CA 1.761 53.766 52.037 -0.052 0.000 0.614 148 A CB -1.038 17.937 19.000 -0.042 0.000 0.826 148 A HN 0.939 nan 8.150 nan 0.000 0.442 149 A N -0.216 122.602 122.820 -0.002 0.000 1.851 149 A HA -0.063 4.257 4.320 0.000 0.000 0.216 149 A C 2.516 180.186 177.584 0.144 0.000 1.195 149 A CA 3.358 55.445 52.037 0.083 0.000 0.622 149 A CB -1.267 17.805 19.000 0.119 0.000 0.831 149 A HN 0.829 nan 8.150 nan 0.000 0.444 150 R N -0.798 119.737 120.500 0.058 0.000 2.140 150 R HA -0.088 4.252 4.340 0.000 0.000 0.250 150 R C 2.540 178.860 176.300 0.033 0.000 1.150 150 R CA 2.821 58.937 56.100 0.027 0.000 0.966 150 R CB -1.858 28.430 30.300 -0.021 0.000 0.869 150 R HN 1.135 nan 8.270 nan 0.000 0.445 151 A N 0.447 123.259 122.820 -0.013 0.000 1.930 151 A HA 0.119 4.439 4.320 0.000 0.000 0.217 151 A C 2.518 180.057 177.584 -0.075 0.000 1.175 151 A CA 1.383 53.392 52.037 -0.047 0.000 0.627 151 A CB -0.186 18.768 19.000 -0.076 0.000 0.815 151 A HN 0.485 nan 8.150 nan 0.000 0.443 152 L N -1.599 119.554 121.223 -0.117 0.000 2.072 152 L HA -0.139 4.201 4.340 0.000 0.000 0.205 152 L C 2.623 179.419 176.870 -0.123 0.000 1.079 152 L CA 1.113 55.837 54.840 -0.192 0.000 0.752 152 L CB -0.753 41.126 42.059 -0.300 0.000 0.906 152 L HN 0.469 nan 8.230 nan 0.000 0.436 153 H N 0.088 119.112 119.070 -0.076 0.000 2.352 153 H HA -0.173 4.383 4.556 0.000 0.000 0.299 153 H C 2.399 177.703 175.328 -0.040 0.000 1.097 153 H CA 1.986 58.006 56.048 -0.047 0.000 1.311 153 H CB 0.151 29.890 29.762 -0.038 0.000 1.377 153 H HN 0.494 nan 8.280 nan 0.000 0.504 154 E N 0.973 121.219 120.200 0.077 0.000 2.112 154 E HA -0.128 4.223 4.350 0.000 0.000 0.190 154 E C 2.246 178.846 176.600 0.000 0.000 0.979 154 E CA 1.303 57.720 56.400 0.028 0.000 0.814 154 E CB -1.021 28.686 29.700 0.013 0.000 0.762 154 E HN 0.715 nan 8.360 nan 0.000 0.460 155 Q N -1.447 118.340 119.800 -0.021 0.000 1.990 155 Q HA 0.191 4.531 4.340 0.000 0.000 0.200 155 Q C 2.340 178.326 176.000 -0.023 0.000 0.980 155 Q CA 2.489 58.275 55.803 -0.029 0.000 0.832 155 Q CB -1.124 27.583 28.738 -0.052 0.000 0.897 155 Q HN 1.329 nan 8.270 nan 0.000 0.427 156 F N -0.018 119.911 119.950 -0.035 0.000 2.727 156 F HA 0.475 5.002 4.527 0.000 0.000 0.302 156 F C 0.892 176.675 175.800 -0.027 0.000 1.097 156 F CA 0.469 58.452 58.000 -0.030 0.000 1.330 156 F CB -0.627 38.352 39.000 -0.035 0.000 1.084 156 F HN 0.516 nan 8.300 nan 0.000 0.578 157 Q N 1.049 120.840 119.800 -0.015 0.000 2.449 157 Q HA -0.135 4.205 4.340 0.000 0.000 0.351 157 Q C -0.810 175.191 176.000 0.003 0.000 1.456 157 Q CA 0.201 56.006 55.803 0.003 0.000 0.951 157 Q CB -1.505 27.233 28.738 0.000 0.000 1.153 157 Q HN 0.516 nan 8.270 nan 0.000 0.341 158 L N 0.000 121.230 121.223 0.012 0.000 2.949 158 L HA 0.000 4.340 4.340 0.000 0.000 0.249 158 L CA 0.000 54.849 54.840 0.015 0.000 0.813 158 L CB 0.000 41.982 42.059 -0.128 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502