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 1h9j_1_A DATA FIRST_RESID -3 DATA SEQUENCE GSHXMKISAR NVFKGTVSAL KEGAVNAEVD ILLGGGDKLA AVVTLESARS DATA SEQUENCE LQLAAGKEVV AVVKAPWVLL MTDSSGYRLS ARNILTGTVK TIETGAVNAE DATA SEQUENCE VTLALQGGTE ITSMVTKEAV AELGLKPGAS ASAVIKASNV ILGVPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -3 G C 0.000 174.917 174.900 0.028 0.000 0.946 -3 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 -2 S N -0.814 114.936 115.700 0.083 0.000 2.446 -2 S HA 0.209 4.679 4.470 0.000 0.000 0.225 -2 S C 0.910 175.663 174.600 0.256 0.000 1.016 -2 S CA 1.662 59.966 58.200 0.172 0.000 0.943 -2 S CB -0.422 62.911 63.200 0.222 0.000 0.786 -2 S HN 1.360 nan 8.310 nan 0.000 0.508 2 K N 5.714 125.984 120.400 -0.217 0.000 2.292 2 K HA 0.690 5.010 4.320 0.000 0.000 0.270 2 K C -1.140 175.401 176.600 -0.098 0.000 1.062 2 K CA -0.427 55.750 56.287 -0.184 0.000 0.916 2 K CB 1.993 34.349 32.500 -0.239 0.000 1.166 2 K HN 0.692 nan 8.250 nan 0.000 0.458 3 I N 1.029 121.556 120.570 -0.071 0.000 2.769 3 I HA 0.060 4.230 4.170 0.000 0.000 0.298 3 I C 1.172 177.243 176.117 -0.077 0.000 1.128 3 I CA -0.307 60.952 61.300 -0.069 0.000 1.031 3 I CB 2.231 40.192 38.000 -0.065 0.000 1.235 3 I HN 0.679 nan 8.210 nan 0.000 0.423 4 S N 4.710 120.359 115.700 -0.085 0.000 2.423 4 S HA 0.070 4.540 4.470 0.000 0.000 0.231 4 S C 1.079 175.601 174.600 -0.130 0.000 1.014 4 S CA 0.386 58.528 58.200 -0.096 0.000 0.965 4 S CB -0.387 62.756 63.200 -0.095 0.000 0.785 4 S HN 0.789 nan 8.310 nan 0.000 0.495 5 A N 2.330 125.052 122.820 -0.162 0.000 2.587 5 A HA 0.228 4.548 4.320 0.000 0.000 0.235 5 A C 1.369 178.843 177.584 -0.185 0.000 1.044 5 A CA -0.298 51.610 52.037 -0.215 0.000 0.754 5 A CB 0.177 19.038 19.000 -0.232 0.000 0.968 5 A HN 0.349 nan 8.150 nan 0.000 0.509 6 R N 1.110 121.496 120.500 -0.190 0.000 2.189 6 R HA 0.002 4.342 4.340 0.000 0.000 0.218 6 R C -0.463 175.714 176.300 -0.204 0.000 1.074 6 R CA 0.640 56.646 56.100 -0.156 0.000 0.991 6 R CB -0.297 29.932 30.300 -0.118 0.000 0.883 6 R HN 0.730 nan 8.270 nan 0.000 0.457 7 N N 0.606 119.142 118.700 -0.273 0.000 2.524 7 N HA 0.195 4.935 4.740 0.000 0.000 0.261 7 N C -1.262 173.881 175.510 -0.611 0.000 0.998 7 N CA -0.220 52.527 53.050 -0.505 0.000 0.915 7 N CB 2.799 41.066 38.487 -0.366 0.000 1.187 7 N HN -0.256 nan 8.380 nan 0.000 0.507 8 V N 3.603 123.108 119.914 -0.682 0.000 2.380 8 V HA 0.471 4.591 4.120 0.000 0.000 0.286 8 V C -0.687 175.139 176.094 -0.447 0.000 1.015 8 V CA -0.628 61.410 62.300 -0.437 0.000 0.834 8 V CB 0.219 31.923 31.823 -0.199 0.000 1.009 8 V HN 0.409 nan 8.190 nan 0.000 0.428 9 F N 2.547 122.507 119.950 0.018 0.000 2.443 9 F HA 0.734 5.263 4.527 0.003 0.000 0.335 9 F C 0.648 176.459 175.800 0.018 0.000 1.104 9 F CA -0.765 57.245 58.000 0.016 0.000 1.013 9 F CB 1.462 40.473 39.000 0.018 0.000 1.136 9 F HN 0.440 nan 8.300 nan 0.000 0.470 10 K N 1.532 122.055 120.400 0.204 0.000 2.143 10 K HA 0.858 5.178 4.320 0.000 0.000 0.272 10 K C -0.067 176.598 176.600 0.108 0.000 1.001 10 K CA -0.122 56.237 56.287 0.121 0.000 0.915 10 K CB 1.133 33.681 32.500 0.080 0.000 1.047 10 K HN 1.047 nan 8.250 nan 0.000 0.458 11 G N -0.110 108.736 108.800 0.077 0.000 2.606 11 G HA2 0.626 4.586 3.960 0.000 0.000 0.300 11 G HA3 0.626 4.586 3.960 0.000 0.000 0.300 11 G C -0.659 174.263 174.900 0.038 0.000 1.360 11 G CA 0.235 45.366 45.100 0.051 0.000 0.783 11 G HN 1.182 nan 8.290 nan 0.000 0.484 12 T N -1.960 112.609 114.554 0.025 0.000 2.841 12 T HA 0.603 4.953 4.350 0.000 0.000 0.283 12 T C -0.233 174.477 174.700 0.017 0.000 1.000 12 T CA -0.629 61.483 62.100 0.020 0.000 0.977 12 T CB 1.719 70.596 68.868 0.015 0.000 0.979 12 T HN 0.662 nan 8.240 nan 0.000 0.446 13 V N 3.900 123.825 119.914 0.018 0.000 2.485 13 V HA 0.155 4.276 4.120 0.000 0.000 0.287 13 V C 1.628 177.728 176.094 0.010 0.000 1.022 13 V CA 0.602 62.911 62.300 0.015 0.000 1.067 13 V CB 0.427 32.260 31.823 0.016 0.000 0.967 13 V HN 1.185 nan 8.190 nan 0.000 0.479 14 S N 3.177 118.881 115.700 0.007 0.000 2.492 14 S HA 0.518 4.988 4.470 0.000 0.000 0.218 14 S C 0.563 175.166 174.600 0.004 0.000 1.016 14 S CA 0.329 58.531 58.200 0.004 0.000 0.916 14 S CB 0.434 63.634 63.200 0.000 0.000 0.791 14 S HN 1.213 nan 8.310 nan 0.000 0.513 15 A N 0.554 123.377 122.820 0.005 0.000 2.589 15 A HA 0.722 5.042 4.320 0.000 0.000 0.296 15 A C -1.771 175.817 177.584 0.007 0.000 1.062 15 A CA -0.711 51.329 52.037 0.005 0.000 0.686 15 A CB 1.406 20.408 19.000 0.003 0.000 1.282 15 A HN 0.593 nan 8.150 nan 0.000 0.404 16 L N 0.911 122.138 121.223 0.006 0.000 2.376 16 L HA 0.847 5.187 4.340 0.000 0.000 0.275 16 L C -0.127 176.747 176.870 0.006 0.000 0.987 16 L CA 0.043 54.888 54.840 0.007 0.000 0.828 16 L CB 1.493 43.556 42.059 0.008 0.000 1.249 16 L HN 0.984 nan 8.230 nan 0.000 0.409 17 K N 3.917 124.320 120.400 0.005 0.000 2.527 17 K HA 0.593 4.913 4.320 0.000 0.000 0.240 17 K C -0.490 176.112 176.600 0.004 0.000 0.989 17 K CA -0.429 55.860 56.287 0.004 0.000 0.985 17 K CB 0.486 32.987 32.500 0.003 0.000 1.221 17 K HN 0.756 nan 8.250 nan 0.000 0.458 18 E N 0.693 120.895 120.200 0.003 0.000 2.249 18 E HA 0.554 4.905 4.350 0.000 0.000 0.280 18 E C 0.469 177.070 176.600 0.002 0.000 1.016 18 E CA -0.536 55.866 56.400 0.003 0.000 0.830 18 E CB 1.777 31.479 29.700 0.003 0.000 1.081 18 E HN 0.706 nan 8.360 nan 0.000 0.395 19 G N 0.477 109.278 108.800 0.001 0.000 2.887 19 G HA2 0.431 4.391 3.960 0.000 0.000 0.277 19 G HA3 0.431 4.391 3.960 0.000 0.000 0.277 19 G C 0.339 175.239 174.900 -0.000 0.000 1.346 19 G CA -0.143 44.957 45.100 0.000 0.000 1.058 19 G HN 0.522 nan 8.290 nan 0.000 0.535 20 A N -1.486 121.333 122.820 -0.001 0.000 2.167 20 A HA 0.312 4.632 4.320 0.000 0.000 0.214 20 A C 1.796 179.380 177.584 -0.001 0.000 1.151 20 A CA 1.570 53.606 52.037 -0.001 0.000 0.735 20 A CB -0.114 18.885 19.000 -0.001 0.000 0.802 20 A HN 0.455 nan 8.150 nan 0.000 0.467 21 V N -0.762 119.151 119.914 -0.002 0.000 2.911 21 V HA 0.152 4.272 4.120 0.000 0.000 0.237 21 V C 0.300 176.392 176.094 -0.003 0.000 1.156 21 V CA 0.499 62.797 62.300 -0.003 0.000 1.180 21 V CB -0.251 31.569 31.823 -0.005 0.000 0.932 21 V HN 0.451 nan 8.190 nan 0.000 0.483 22 N N -0.474 118.224 118.700 -0.003 0.000 2.509 22 N HA 0.757 5.497 4.740 0.000 0.000 0.280 22 N C -0.846 174.664 175.510 -0.000 0.000 1.306 22 N CA 0.040 53.089 53.050 -0.002 0.000 0.782 22 N CB 2.300 40.784 38.487 -0.005 0.000 1.493 22 N HN 0.298 nan 8.380 nan 0.000 0.498 23 A N -0.094 122.727 122.820 0.002 0.000 2.393 23 A HA 0.443 4.763 4.320 0.000 0.000 0.306 23 A C -0.730 176.858 177.584 0.005 0.000 1.050 23 A CA -0.607 51.432 52.037 0.004 0.000 0.724 23 A CB 1.198 20.202 19.000 0.006 0.000 1.248 23 A HN 0.650 nan 8.150 nan 0.000 0.424 24 E N 1.839 122.042 120.200 0.006 0.000 2.174 24 E HA 0.533 4.883 4.350 0.000 0.000 0.282 24 E C -1.392 175.214 176.600 0.010 0.000 0.992 24 E CA -0.394 56.010 56.400 0.007 0.000 0.803 24 E CB 1.120 30.823 29.700 0.005 0.000 1.090 24 E HN 0.371 nan 8.360 nan 0.000 0.396 25 V N 5.202 125.125 119.914 0.014 0.000 2.350 25 V HA 0.219 4.339 4.120 0.000 0.000 0.285 25 V C -0.748 175.356 176.094 0.017 0.000 1.014 25 V CA -0.946 61.364 62.300 0.017 0.000 0.831 25 V CB 1.523 33.360 31.823 0.022 0.000 1.000 25 V HN 0.716 nan 8.190 nan 0.000 0.433 26 D N 5.446 125.853 120.400 0.012 0.000 2.274 26 D HA 0.551 5.191 4.640 0.000 0.000 0.239 26 D C -0.291 176.014 176.300 0.008 0.000 1.104 26 D CA 0.060 54.064 54.000 0.008 0.000 0.840 26 D CB 2.245 43.046 40.800 0.003 0.000 1.100 26 D HN 0.359 nan 8.370 nan 0.000 0.477 27 I N 1.845 122.419 120.570 0.007 0.000 2.441 27 I HA 0.249 4.419 4.170 0.000 0.000 0.295 27 I C -0.367 175.744 176.117 -0.009 0.000 0.994 27 I CA -1.121 60.184 61.300 0.008 0.000 1.144 27 I CB 2.021 40.035 38.000 0.024 0.000 1.314 27 I HN 0.053 nan 8.210 nan 0.000 0.445 28 L N 7.352 128.572 121.223 -0.006 0.000 2.262 28 L HA 0.496 4.836 4.340 0.000 0.000 0.288 28 L C -0.535 176.323 176.870 -0.020 0.000 1.035 28 L CA -0.012 54.818 54.840 -0.018 0.000 0.820 28 L CB 0.490 42.544 42.059 -0.010 0.000 1.204 28 L HN 0.447 nan 8.230 nan 0.000 0.424 29 L N 4.244 125.437 121.223 -0.051 0.000 2.456 29 L HA 0.445 4.785 4.340 0.000 0.000 0.257 29 L C 1.779 178.630 176.870 -0.031 0.000 1.162 29 L CA -0.016 54.791 54.840 -0.054 0.000 0.808 29 L CB 0.365 42.326 42.059 -0.163 0.000 1.136 29 L HN 0.769 nan 8.230 nan 0.000 0.466 30 G N 0.988 109.786 108.800 -0.004 0.000 2.875 30 G HA2 -0.345 3.615 3.960 0.000 0.000 0.227 30 G HA3 -0.345 3.615 3.960 0.000 0.000 0.227 30 G C 1.271 176.166 174.900 -0.008 0.000 1.259 30 G CA 1.044 46.148 45.100 0.008 0.000 0.780 30 G HN 0.951 nan 8.290 nan 0.000 0.685 31 G N -0.368 108.421 108.800 -0.017 0.000 2.564 31 G HA2 0.302 4.262 3.960 0.000 0.000 0.216 31 G HA3 0.302 4.262 3.960 0.000 0.000 0.216 31 G C 1.325 176.208 174.900 -0.027 0.000 1.124 31 G CA 1.418 46.506 45.100 -0.020 0.000 0.764 31 G HN 1.935 nan 8.290 nan 0.000 0.550 32 G N -0.669 108.111 108.800 -0.034 0.000 2.211 32 G HA2 -0.208 3.752 3.960 0.000 0.000 0.201 32 G HA3 -0.208 3.752 3.960 0.000 0.000 0.201 32 G C -0.025 174.847 174.900 -0.046 0.000 0.997 32 G CA 0.037 45.118 45.100 -0.032 0.000 0.652 32 G HN 0.487 nan 8.290 nan 0.000 0.500 33 D N 1.584 121.942 120.400 -0.070 0.000 2.399 33 D HA 0.508 5.148 4.640 0.000 0.000 0.241 33 D C 0.602 176.844 176.300 -0.097 0.000 1.133 33 D CA 1.091 55.034 54.000 -0.095 0.000 0.890 33 D CB 1.032 41.741 40.800 -0.150 0.000 1.201 33 D HN 0.741 nan 8.370 nan 0.000 0.432 34 K N 1.164 121.515 120.400 -0.082 0.000 2.182 34 K HA 0.557 4.877 4.320 0.000 0.000 0.262 34 K C -0.975 175.582 176.600 -0.072 0.000 0.957 34 K CA -0.815 55.434 56.287 -0.064 0.000 0.842 34 K CB 1.487 33.964 32.500 -0.038 0.000 1.099 34 K HN 0.387 nan 8.250 nan 0.000 0.438 35 L N 1.408 122.596 121.223 -0.057 0.000 2.438 35 L HA 0.782 5.122 4.340 0.000 0.000 0.270 35 L C -0.317 176.552 176.870 -0.002 0.000 0.972 35 L CA -0.443 54.374 54.840 -0.039 0.000 0.831 35 L CB 2.076 44.099 42.059 -0.060 0.000 1.273 35 L HN 0.887 nan 8.230 nan 0.000 0.405 36 A N 3.989 126.815 122.820 0.009 0.000 2.301 36 A HA 0.946 5.266 4.320 0.000 0.000 0.312 36 A C -0.488 177.115 177.584 0.031 0.000 1.182 36 A CA 0.090 52.137 52.037 0.017 0.000 0.826 36 A CB 0.992 19.998 19.000 0.010 0.000 1.134 36 A HN 1.114 nan 8.150 nan 0.000 0.501 37 A N 1.624 124.463 122.820 0.033 0.000 2.374 37 A HA 0.729 5.049 4.320 0.000 0.000 0.317 37 A C -0.975 176.623 177.584 0.023 0.000 1.094 37 A CA -0.503 51.557 52.037 0.038 0.000 0.765 37 A CB 1.510 20.542 19.000 0.053 0.000 1.268 37 A HN 1.112 nan 8.150 nan 0.000 0.438 38 V N 2.333 122.256 119.914 0.016 0.000 2.444 38 V HA 0.599 4.720 4.120 0.000 0.000 0.294 38 V C -0.137 175.960 176.094 0.004 0.000 1.022 38 V CA -0.310 61.993 62.300 0.005 0.000 0.850 38 V CB 1.294 33.114 31.823 -0.005 0.000 0.992 38 V HN 1.165 nan 8.190 nan 0.000 0.426 39 V N 1.823 121.741 119.914 0.007 0.000 3.126 39 V HA 0.826 4.946 4.120 0.000 0.000 0.314 39 V C 0.250 176.346 176.094 0.003 0.000 1.138 39 V CA -0.579 61.725 62.300 0.007 0.000 1.034 39 V CB 1.933 33.765 31.823 0.016 0.000 1.075 39 V HN 0.866 nan 8.190 nan 0.000 0.442 40 T N -0.022 114.534 114.554 0.002 0.000 2.856 40 T HA 0.222 4.572 4.350 0.000 0.000 0.306 40 T C 0.969 175.671 174.700 0.003 0.000 1.062 40 T CA 0.521 62.621 62.100 0.000 0.000 1.083 40 T CB 0.826 69.694 68.868 0.000 0.000 0.984 40 T HN 1.092 nan 8.240 nan 0.000 0.542 41 L N 0.677 121.901 121.223 0.002 0.000 2.042 41 L HA -0.007 4.333 4.340 0.000 0.000 0.210 41 L C 2.626 179.498 176.870 0.004 0.000 1.076 41 L CA 2.146 56.987 54.840 0.003 0.000 0.749 41 L CB -1.254 40.806 42.059 0.002 0.000 0.893 41 L HN 0.954 nan 8.230 nan 0.000 0.432 42 E N -0.541 119.661 120.200 0.003 0.000 2.070 42 E HA -0.215 4.135 4.350 0.000 0.000 0.197 42 E C 2.172 178.776 176.600 0.006 0.000 1.004 42 E CA 1.933 58.335 56.400 0.004 0.000 0.805 42 E CB -0.359 29.343 29.700 0.003 0.000 0.744 42 E HN 0.569 nan 8.360 nan 0.000 0.451 43 S N -0.406 115.299 115.700 0.007 0.000 2.383 43 S HA -0.060 4.410 4.470 0.000 0.000 0.227 43 S C 1.952 176.558 174.600 0.011 0.000 1.026 43 S CA 0.814 59.020 58.200 0.010 0.000 0.981 43 S CB -0.351 62.857 63.200 0.013 0.000 0.818 43 S HN 0.509 nan 8.310 nan 0.000 0.472 44 A N 2.123 124.949 122.820 0.010 0.000 1.933 44 A HA -0.118 4.202 4.320 0.000 0.000 0.218 44 A C 2.160 179.750 177.584 0.009 0.000 1.175 44 A CA 1.153 53.196 52.037 0.010 0.000 0.628 44 A CB -0.393 18.613 19.000 0.009 0.000 0.814 44 A HN 0.400 nan 8.150 nan 0.000 0.444 45 R N -0.861 119.644 120.500 0.008 0.000 2.062 45 R HA -0.082 4.258 4.340 0.000 0.000 0.231 45 R C 2.660 178.964 176.300 0.007 0.000 1.136 45 R CA 1.525 57.629 56.100 0.007 0.000 0.948 45 R CB -0.652 29.651 30.300 0.005 0.000 0.845 45 R HN 0.543 nan 8.270 nan 0.000 0.430 46 S N 1.078 116.782 115.700 0.008 0.000 2.368 46 S HA -0.023 4.447 4.470 0.000 0.000 0.224 46 S C 1.938 176.544 174.600 0.009 0.000 1.029 46 S CA 0.830 59.035 58.200 0.008 0.000 0.988 46 S CB -0.095 63.110 63.200 0.008 0.000 0.838 46 S HN 0.214 nan 8.310 nan 0.000 0.462 47 L N 0.689 121.918 121.223 0.011 0.000 2.551 47 L HA 0.145 4.485 4.340 0.000 0.000 0.228 47 L C 0.807 177.685 176.870 0.012 0.000 1.153 47 L CA 0.490 55.338 54.840 0.013 0.000 0.851 47 L CB -0.617 41.452 42.059 0.016 0.000 0.959 47 L HN 0.416 nan 8.230 nan 0.000 0.451 48 Q N 0.244 120.050 119.800 0.011 0.000 2.478 48 Q HA -0.168 4.172 4.340 0.000 0.000 0.286 48 Q C -0.335 175.672 176.000 0.011 0.000 1.299 48 Q CA 0.172 55.981 55.803 0.010 0.000 0.826 48 Q CB -1.729 27.015 28.738 0.009 0.000 1.199 48 Q HN 0.463 nan 8.270 nan 0.000 0.451 49 L N 0.081 121.311 121.223 0.012 0.000 2.461 49 L HA 0.502 4.842 4.340 0.000 0.000 0.272 49 L C 0.579 177.455 176.870 0.011 0.000 1.197 49 L CA 0.559 55.407 54.840 0.013 0.000 0.836 49 L CB 0.584 42.651 42.059 0.014 0.000 1.105 49 L HN 0.358 nan 8.230 nan 0.000 0.477 50 A N 1.925 124.752 122.820 0.012 0.000 2.599 50 A HA 0.688 5.008 4.320 0.000 0.000 0.294 50 A C -0.687 176.903 177.584 0.010 0.000 1.055 50 A CA -0.323 51.720 52.037 0.010 0.000 0.683 50 A CB 0.943 19.949 19.000 0.009 0.000 1.278 50 A HN 0.780 nan 8.150 nan 0.000 0.412 51 A N 0.018 122.843 122.820 0.009 0.000 2.511 51 A HA 0.531 4.851 4.320 0.000 0.000 0.242 51 A C 1.628 179.217 177.584 0.008 0.000 1.069 51 A CA 1.197 53.239 52.037 0.008 0.000 0.763 51 A CB -0.473 18.531 19.000 0.006 0.000 1.001 51 A HN 2.898 nan 8.150 nan 0.000 0.498 52 G N -0.112 108.693 108.800 0.009 0.000 2.213 52 G HA2 0.156 4.116 3.960 0.000 0.000 0.236 52 G HA3 0.156 4.116 3.960 0.000 0.000 0.236 52 G C 0.481 175.387 174.900 0.011 0.000 0.991 52 G CA 0.885 45.990 45.100 0.009 0.000 0.629 52 G HN 1.681 nan 8.290 nan 0.000 0.517 53 K N 0.996 121.403 120.400 0.013 0.000 2.118 53 K HA 0.703 5.023 4.320 0.000 0.000 0.264 53 K C 0.310 176.921 176.600 0.019 0.000 1.000 53 K CA -0.241 56.055 56.287 0.015 0.000 0.929 53 K CB 0.409 32.918 32.500 0.015 0.000 1.021 53 K HN 0.332 nan 8.250 nan 0.000 0.463 54 E N 0.807 121.019 120.200 0.020 0.000 2.301 54 E HA 0.463 4.813 4.350 0.000 0.000 0.275 54 E C 0.004 176.622 176.600 0.030 0.000 1.030 54 E CA -0.538 55.877 56.400 0.026 0.000 0.852 54 E CB 1.279 30.994 29.700 0.025 0.000 1.060 54 E HN 0.602 nan 8.360 nan 0.000 0.401 55 V N -1.338 118.598 119.914 0.038 0.000 3.160 55 V HA 0.722 4.842 4.120 0.000 0.000 0.310 55 V C -0.228 175.900 176.094 0.058 0.000 1.181 55 V CA -1.150 61.176 62.300 0.044 0.000 1.047 55 V CB 1.751 33.601 31.823 0.045 0.000 1.068 55 V HN 0.389 nan 8.190 nan 0.000 0.441 56 V N -0.800 119.149 119.914 0.059 0.000 2.581 56 V HA 1.024 5.145 4.120 0.000 0.000 0.303 56 V C 0.141 176.287 176.094 0.086 0.000 1.041 56 V CA -0.198 62.145 62.300 0.071 0.000 0.907 56 V CB 0.964 32.815 31.823 0.047 0.000 0.994 56 V HN 2.003 nan 8.190 nan 0.000 0.442 57 A N 4.119 127.017 122.820 0.131 0.000 2.331 57 A HA 0.858 5.178 4.320 0.000 0.000 0.320 57 A C -0.698 176.955 177.584 0.116 0.000 1.138 57 A CA -0.660 51.470 52.037 0.156 0.000 0.790 57 A CB 1.643 20.780 19.000 0.229 0.000 1.206 57 A HN 1.289 nan 8.150 nan 0.000 0.470 58 V N 3.301 123.269 119.914 0.091 0.000 2.444 58 V HA 0.479 4.600 4.120 0.000 0.000 0.294 58 V C -0.640 175.501 176.094 0.077 0.000 1.022 58 V CA -0.422 61.889 62.300 0.019 0.000 0.850 58 V CB 1.520 33.348 31.823 0.009 0.000 0.992 58 V HN 0.652 nan 8.190 nan 0.000 0.426 59 V N 5.037 124.952 119.914 0.002 0.000 2.443 59 V HA 0.392 4.512 4.120 0.000 0.000 0.293 59 V C 0.162 176.142 176.094 -0.190 0.000 1.021 59 V CA -1.017 61.328 62.300 0.076 0.000 0.848 59 V CB 1.776 33.717 31.823 0.197 0.000 0.998 59 V HN 0.824 nan 8.190 nan 0.000 0.424 60 K N 2.556 122.578 120.400 -0.630 0.000 2.355 60 K HA 0.383 4.703 4.320 0.000 0.000 0.270 60 K C 1.425 177.741 176.600 -0.472 0.000 1.003 60 K CA 0.500 56.290 56.287 -0.827 0.000 0.957 60 K CB 1.256 32.689 32.500 -1.778 0.000 0.939 60 K HN 0.801 nan 8.250 nan 0.000 0.482 61 A N 5.619 128.252 122.820 -0.312 0.000 1.892 61 A HA -0.118 4.202 4.320 0.000 0.000 0.218 61 A C -0.843 176.691 177.584 -0.082 0.000 1.188 61 A CA 1.325 53.274 52.037 -0.147 0.000 0.631 61 A CB -1.387 17.541 19.000 -0.119 0.000 0.822 61 A HN 0.727 nan 8.150 nan 0.000 0.447 62 P HA -0.108 nan 4.420 nan 0.000 0.228 62 P C 0.503 177.941 177.300 0.229 0.000 1.151 62 P CA 0.641 63.763 63.100 0.037 0.000 0.770 62 P CB -0.210 31.513 31.700 0.039 0.000 0.786 63 W N -0.552 120.755 121.300 0.011 0.000 3.047 63 W HA 0.127 4.789 4.660 0.003 0.000 0.250 63 W C 0.181 176.712 176.519 0.020 0.000 1.314 63 W CA -0.237 57.117 57.345 0.015 0.000 1.540 63 W CB -0.858 28.612 29.460 0.017 0.000 1.127 63 W HN -0.282 nan 8.180 nan 0.000 0.679 64 V N 2.623 122.664 119.914 0.211 0.000 2.383 64 V HA 0.204 4.325 4.120 0.000 0.000 0.275 64 V C 0.049 176.200 176.094 0.096 0.000 1.036 64 V CA -0.778 61.606 62.300 0.140 0.000 0.889 64 V CB 0.819 32.709 31.823 0.111 0.000 0.985 64 V HN -0.322 nan 8.190 nan 0.000 0.459 65 L N 5.681 126.951 121.223 0.079 0.000 2.379 65 L HA 0.531 4.871 4.340 0.000 0.000 0.269 65 L C -0.122 176.773 176.870 0.041 0.000 1.084 65 L CA 0.128 54.999 54.840 0.052 0.000 0.802 65 L CB 1.171 43.253 42.059 0.038 0.000 1.175 65 L HN 0.437 nan 8.230 nan 0.000 0.448 66 L N 3.111 124.352 121.223 0.030 0.000 2.329 66 L HA 0.650 4.990 4.340 0.000 0.000 0.279 66 L C -0.411 176.469 176.870 0.016 0.000 1.014 66 L CA -0.338 54.517 54.840 0.025 0.000 0.814 66 L CB 1.735 43.808 42.059 0.022 0.000 1.257 66 L HN 0.611 nan 8.230 nan 0.000 0.424 67 M N 1.498 121.107 119.600 0.015 0.000 2.393 67 M HA 0.323 4.803 4.480 0.000 0.000 0.299 67 M C 0.190 176.497 176.300 0.012 0.000 1.103 67 M CA -0.326 54.980 55.300 0.010 0.000 0.910 67 M CB 2.212 34.819 32.600 0.010 0.000 1.659 67 M HN 0.713 nan 8.290 nan 0.000 0.445 68 T N -1.195 113.366 114.554 0.011 0.000 3.000 68 T HA 0.266 4.616 4.350 0.000 0.000 0.248 68 T C -0.097 174.613 174.700 0.017 0.000 1.034 68 T CA 0.109 62.217 62.100 0.013 0.000 1.060 68 T CB 0.129 69.003 68.868 0.011 0.000 0.983 68 T HN 0.623 nan 8.240 nan 0.000 0.482 69 D N 1.218 121.629 120.400 0.019 0.000 2.602 69 D HA 0.363 5.003 4.640 0.000 0.000 0.245 69 D C 0.962 177.287 176.300 0.042 0.000 1.325 69 D CA -0.192 53.826 54.000 0.029 0.000 0.952 69 D CB 2.018 42.835 40.800 0.028 0.000 1.317 69 D HN 0.136 nan 8.370 nan 0.000 0.577 70 S N 1.735 117.470 115.700 0.058 0.000 2.428 70 S HA -0.065 4.406 4.470 0.000 0.000 0.230 70 S C 1.110 175.816 174.600 0.178 0.000 1.014 70 S CA 0.750 59.007 58.200 0.095 0.000 0.957 70 S CB -0.134 63.118 63.200 0.088 0.000 0.784 70 S HN 0.594 nan 8.310 nan 0.000 0.499 71 S N 0.104 115.883 115.700 0.131 0.000 3.641 71 S HA -0.127 4.343 4.470 0.000 0.000 0.346 71 S C 1.201 175.876 174.600 0.126 0.000 1.074 71 S CA 1.103 59.389 58.200 0.143 0.000 1.026 71 S CB -1.840 61.479 63.200 0.199 0.000 0.908 71 S HN 2.247 nan 8.310 nan 0.000 0.479 72 G N -1.240 107.603 108.800 0.073 0.000 2.253 72 G HA2 -0.345 3.615 3.960 0.000 0.000 0.251 72 G HA3 -0.345 3.615 3.960 0.000 0.000 0.251 72 G C 0.038 174.918 174.900 -0.035 0.000 0.998 72 G CA 0.367 45.460 45.100 -0.011 0.000 0.621 72 G HN 0.835 nan 8.290 nan 0.000 0.524 73 Y N 1.308 121.609 120.300 0.002 0.000 2.480 73 Y HA 0.514 5.065 4.550 0.000 0.000 0.338 73 Y C 1.508 177.409 175.900 0.001 0.000 1.220 73 Y CA 0.221 58.322 58.100 0.001 0.000 1.430 73 Y CB 0.501 38.962 38.460 0.002 0.000 1.311 73 Y HN 0.165 nan 8.280 nan 0.000 0.575 74 R N 3.346 123.936 120.500 0.150 0.000 2.445 74 R HA 0.607 4.947 4.340 0.000 0.000 0.308 74 R C -1.239 175.122 176.300 0.102 0.000 0.961 74 R CA -0.743 55.410 56.100 0.089 0.000 0.862 74 R CB 1.241 31.566 30.300 0.041 0.000 1.144 74 R HN 0.556 nan 8.270 nan 0.000 0.447 75 L N 0.611 121.876 121.223 0.070 0.000 2.313 75 L HA 0.361 4.701 4.340 0.000 0.000 0.268 75 L C 1.431 178.321 176.870 0.034 0.000 1.010 75 L CA -0.535 54.338 54.840 0.054 0.000 0.814 75 L CB 1.973 44.054 42.059 0.037 0.000 1.304 75 L HN 0.735 nan 8.230 nan 0.000 0.441 76 S N -0.146 115.569 115.700 0.025 0.000 2.461 76 S HA 0.081 4.551 4.470 0.000 0.000 0.228 76 S C 0.914 175.520 174.600 0.009 0.000 1.005 76 S CA 0.138 58.347 58.200 0.015 0.000 0.942 76 S CB -0.149 63.056 63.200 0.009 0.000 0.776 76 S HN 0.637 nan 8.310 nan 0.000 0.514 77 A N 1.631 124.457 122.820 0.009 0.000 2.511 77 A HA 0.577 4.897 4.320 0.000 0.000 0.242 77 A C 1.616 179.207 177.584 0.011 0.000 1.069 77 A CA 0.236 52.278 52.037 0.008 0.000 0.763 77 A CB -0.078 18.929 19.000 0.012 0.000 1.001 77 A HN 0.678 nan 8.150 nan 0.000 0.498 78 R N 2.382 122.887 120.500 0.010 0.000 2.115 78 R HA -0.020 4.320 4.340 0.000 0.000 0.226 78 R C 0.425 176.732 176.300 0.011 0.000 1.100 78 R CA 1.499 57.605 56.100 0.009 0.000 0.980 78 R CB -0.704 29.600 30.300 0.008 0.000 0.875 78 R HN 0.834 nan 8.270 nan 0.000 0.445 79 N N 0.448 119.157 118.700 0.015 0.000 2.469 79 N HA 0.381 5.121 4.740 0.000 0.000 0.253 79 N C -1.339 174.180 175.510 0.016 0.000 0.970 79 N CA -0.217 52.841 53.050 0.013 0.000 0.940 79 N CB 1.604 40.105 38.487 0.022 0.000 1.128 79 N HN 0.292 nan 8.380 nan 0.000 0.503 80 I N 3.560 124.135 120.570 0.009 0.000 2.495 80 I HA 0.282 4.452 4.170 0.000 0.000 0.277 80 I C -0.563 175.555 176.117 0.002 0.000 1.045 80 I CA -0.391 60.916 61.300 0.011 0.000 1.135 80 I CB 1.068 39.077 38.000 0.014 0.000 1.241 80 I HN 0.192 nan 8.210 nan 0.000 0.469 81 L N 5.828 127.051 121.223 0.000 0.000 2.280 81 L HA 0.472 4.812 4.340 0.000 0.000 0.287 81 L C 0.479 177.346 176.870 -0.005 0.000 1.023 81 L CA -0.604 54.228 54.840 -0.013 0.000 0.819 81 L CB 1.606 43.647 42.059 -0.031 0.000 1.212 81 L HN 0.530 nan 8.230 nan 0.000 0.420 82 T N -0.171 114.379 114.554 -0.007 0.000 2.882 82 T HA 0.790 5.140 4.350 0.000 0.000 0.287 82 T C 0.248 174.947 174.700 -0.002 0.000 0.992 82 T CA -0.421 61.678 62.100 -0.001 0.000 1.076 82 T CB 2.144 71.013 68.868 0.000 0.000 0.961 82 T HN 0.771 nan 8.240 nan 0.000 0.490 83 G N 1.159 109.961 108.800 0.004 0.000 2.682 83 G HA2 0.684 4.644 3.960 0.000 0.000 0.303 83 G HA3 0.684 4.644 3.960 0.000 0.000 0.303 83 G C -0.831 174.074 174.900 0.008 0.000 1.341 83 G CA -0.500 44.603 45.100 0.005 0.000 0.784 83 G HN 1.081 nan 8.290 nan 0.000 0.497 84 T N -2.131 112.429 114.554 0.009 0.000 2.863 84 T HA 0.623 4.973 4.350 0.000 0.000 0.285 84 T C -0.243 174.464 174.700 0.012 0.000 1.009 84 T CA -0.621 61.484 62.100 0.010 0.000 0.989 84 T CB 1.737 70.610 68.868 0.008 0.000 1.004 84 T HN 0.616 nan 8.240 nan 0.000 0.455 85 V N 3.397 123.318 119.914 0.012 0.000 2.529 85 V HA 0.187 4.307 4.120 0.000 0.000 0.292 85 V C 1.425 177.526 176.094 0.011 0.000 1.028 85 V CA 0.174 62.482 62.300 0.012 0.000 1.074 85 V CB 0.753 32.583 31.823 0.011 0.000 0.958 85 V HN 1.076 nan 8.190 nan 0.000 0.481 86 K N 2.980 123.387 120.400 0.013 0.000 2.286 86 K HA 0.182 4.502 4.320 0.000 0.000 0.203 86 K C 0.257 176.862 176.600 0.009 0.000 1.078 86 K CA 0.514 56.808 56.287 0.011 0.000 0.957 86 K CB 0.741 33.249 32.500 0.014 0.000 1.018 86 K HN 0.720 nan 8.250 nan 0.000 0.484 87 T N 1.216 115.775 114.554 0.009 0.000 2.916 87 T HA 0.493 4.844 4.350 0.000 0.000 0.298 87 T C -0.915 173.788 174.700 0.005 0.000 1.031 87 T CA -0.646 61.457 62.100 0.006 0.000 0.993 87 T CB 1.812 70.682 68.868 0.004 0.000 1.045 87 T HN 0.081 nan 8.240 nan 0.000 0.454 88 I N 2.338 122.910 120.570 0.004 0.000 2.466 88 I HA 0.474 4.644 4.170 0.000 0.000 0.289 88 I C -0.139 175.978 176.117 0.000 0.000 1.026 88 I CA -0.770 60.532 61.300 0.003 0.000 1.078 88 I CB 2.041 40.043 38.000 0.004 0.000 1.249 88 I HN 0.588 nan 8.210 nan 0.000 0.429 89 E N 5.704 125.903 120.200 -0.002 0.000 2.185 89 E HA 0.402 4.752 4.350 0.000 0.000 0.261 89 E C -1.299 175.299 176.600 -0.003 0.000 0.879 89 E CA -0.457 55.941 56.400 -0.003 0.000 0.756 89 E CB 1.703 31.400 29.700 -0.005 0.000 1.152 89 E HN 0.547 nan 8.360 nan 0.000 0.416 90 T N 3.128 117.681 114.554 -0.002 0.000 2.856 90 T HA 0.478 4.828 4.350 0.000 0.000 0.292 90 T C 0.324 175.022 174.700 -0.003 0.000 0.980 90 T CA -0.188 61.911 62.100 -0.002 0.000 1.091 90 T CB 1.505 70.373 68.868 -0.001 0.000 0.936 90 T HN 0.614 nan 8.240 nan 0.000 0.503 91 G N 0.617 109.415 108.800 -0.003 0.000 3.019 91 G HA2 0.597 4.557 3.960 0.000 0.000 0.152 91 G HA3 0.597 4.557 3.960 0.000 0.000 0.152 91 G C 0.944 175.842 174.900 -0.002 0.000 1.320 91 G CA -0.013 45.084 45.100 -0.004 0.000 1.013 91 G HN 0.739 nan 8.290 nan 0.000 0.593 92 A N -1.534 121.285 122.820 -0.002 0.000 1.887 92 A HA 0.335 4.655 4.320 0.000 0.000 0.210 92 A C 2.211 179.795 177.584 -0.000 0.000 1.221 92 A CA 2.355 54.391 52.037 -0.001 0.000 0.635 92 A CB -0.571 18.428 19.000 -0.001 0.000 0.881 92 A HN 1.115 nan 8.150 nan 0.000 0.456 93 V N -2.988 116.927 119.914 0.000 0.000 3.212 93 V HA 0.246 4.366 4.120 0.000 0.000 0.244 93 V C 0.447 176.542 176.094 0.002 0.000 1.151 93 V CA -0.053 62.248 62.300 0.002 0.000 1.119 93 V CB -0.735 31.090 31.823 0.003 0.000 0.838 93 V HN 0.286 nan 8.190 nan 0.000 0.470 94 N N 0.850 119.551 118.700 0.001 0.000 2.502 94 N HA 0.823 5.563 4.740 0.000 0.000 0.280 94 N C -0.543 174.966 175.510 -0.001 0.000 1.223 94 N CA 0.469 53.520 53.050 0.001 0.000 0.966 94 N CB 2.070 40.557 38.487 -0.000 0.000 1.203 94 N HN 0.587 nan 8.380 nan 0.000 0.565 95 A N -0.043 122.777 122.820 -0.000 0.000 2.572 95 A HA 0.481 4.801 4.320 0.000 0.000 0.295 95 A C -1.224 176.359 177.584 -0.003 0.000 1.072 95 A CA -0.631 51.405 52.037 -0.001 0.000 0.691 95 A CB 1.367 20.368 19.000 0.001 0.000 1.291 95 A HN 0.594 nan 8.150 nan 0.000 0.404 96 E N 0.743 120.940 120.200 -0.005 0.000 2.113 96 E HA 0.501 4.851 4.350 0.000 0.000 0.273 96 E C -1.194 175.405 176.600 -0.001 0.000 0.924 96 E CA -0.540 55.856 56.400 -0.007 0.000 0.764 96 E CB 1.975 31.667 29.700 -0.013 0.000 1.104 96 E HN 0.354 nan 8.360 nan 0.000 0.406 97 V N 3.130 123.047 119.914 0.004 0.000 2.459 97 V HA 0.304 4.424 4.120 0.000 0.000 0.295 97 V C 0.011 176.113 176.094 0.014 0.000 1.029 97 V CA -0.609 61.697 62.300 0.010 0.000 0.874 97 V CB 1.947 33.778 31.823 0.013 0.000 0.985 97 V HN 0.656 nan 8.190 nan 0.000 0.438 98 T N 6.575 121.138 114.554 0.015 0.000 2.779 98 T HA 0.662 5.012 4.350 0.000 0.000 0.280 98 T C -0.372 174.344 174.700 0.027 0.000 0.987 98 T CA -0.261 61.853 62.100 0.023 0.000 0.966 98 T CB 0.791 69.670 68.868 0.018 0.000 0.933 98 T HN 0.345 nan 8.240 nan 0.000 0.442 99 L N 2.198 123.443 121.223 0.037 0.000 2.331 99 L HA 0.804 5.144 4.340 0.000 0.000 0.275 99 L C 0.264 177.156 176.870 0.035 0.000 1.022 99 L CA -1.308 53.551 54.840 0.032 0.000 0.812 99 L CB 1.493 43.572 42.059 0.032 0.000 1.257 99 L HN 0.628 nan 8.230 nan 0.000 0.435 100 A N 3.451 126.286 122.820 0.025 0.000 2.276 100 A HA 0.727 5.047 4.320 0.000 0.000 0.316 100 A C -0.493 177.099 177.584 0.013 0.000 1.229 100 A CA -0.475 51.576 52.037 0.023 0.000 0.851 100 A CB 0.495 19.505 19.000 0.017 0.000 1.165 100 A HN 0.625 nan 8.150 nan 0.000 0.513 101 L N 1.268 122.495 121.223 0.007 0.000 2.416 101 L HA 0.388 4.728 4.340 0.000 0.000 0.262 101 L C 0.906 177.769 176.870 -0.012 0.000 1.093 101 L CA -0.674 54.160 54.840 -0.011 0.000 0.801 101 L CB 0.893 42.931 42.059 -0.036 0.000 1.191 101 L HN 0.807 nan 8.230 nan 0.000 0.459 102 Q N 0.584 120.375 119.800 -0.015 0.000 2.255 102 Q HA 0.236 4.577 4.340 0.000 0.000 0.280 102 Q C 0.664 176.653 176.000 -0.018 0.000 1.068 102 Q CA 1.045 56.840 55.803 -0.013 0.000 0.911 102 Q CB 0.383 29.114 28.738 -0.012 0.000 1.157 102 Q HN 0.881 nan 8.270 nan 0.000 0.380 103 G N 2.354 111.147 108.800 -0.012 0.000 2.380 103 G HA2 -0.171 3.789 3.960 0.000 0.000 0.197 103 G HA3 -0.171 3.789 3.960 0.000 0.000 0.197 103 G C 0.589 175.486 174.900 -0.005 0.000 1.001 103 G CA -0.052 45.040 45.100 -0.012 0.000 0.668 103 G HN 1.473 nan 8.290 nan 0.000 0.483 104 G N -1.323 107.476 108.800 -0.002 0.000 2.211 104 G HA2 0.012 3.973 3.960 0.000 0.000 0.201 104 G HA3 0.012 3.973 3.960 0.000 0.000 0.201 104 G C 0.262 175.177 174.900 0.024 0.000 0.997 104 G CA 0.713 45.819 45.100 0.010 0.000 0.652 104 G HN 1.439 nan 8.290 nan 0.000 0.500 105 T N 1.796 116.359 114.554 0.016 0.000 2.919 105 T HA 0.483 4.833 4.350 0.000 0.000 0.302 105 T C 0.112 174.862 174.700 0.083 0.000 1.031 105 T CA 0.341 62.473 62.100 0.052 0.000 1.127 105 T CB 1.395 70.236 68.868 -0.044 0.000 0.952 105 T HN 0.369 nan 8.240 nan 0.000 0.540 106 E N 1.572 121.869 120.200 0.161 0.000 2.191 106 E HA 0.613 4.963 4.350 0.000 0.000 0.274 106 E C -0.688 176.056 176.600 0.239 0.000 0.948 106 E CA -0.667 55.816 56.400 0.138 0.000 0.802 106 E CB 2.290 32.045 29.700 0.091 0.000 1.137 106 E HN 0.459 nan 8.360 nan 0.000 0.397 107 I N 0.990 121.665 120.570 0.175 0.000 2.545 107 I HA 0.330 4.500 4.170 0.000 0.000 0.292 107 I C -1.121 175.059 176.117 0.105 0.000 1.040 107 I CA -0.199 61.232 61.300 0.217 0.000 1.068 107 I CB 2.060 40.193 38.000 0.222 0.000 1.251 107 I HN 0.361 nan 8.210 nan 0.000 0.424 108 T N 5.123 119.722 114.554 0.075 0.000 2.797 108 T HA 0.411 4.761 4.350 0.000 0.000 0.279 108 T C -0.765 173.949 174.700 0.022 0.000 0.991 108 T CA -0.424 61.692 62.100 0.027 0.000 0.979 108 T CB 1.318 70.180 68.868 -0.010 0.000 0.943 108 T HN 0.551 nan 8.240 nan 0.000 0.444 109 S N 2.582 118.295 115.700 0.021 0.000 2.513 109 S HA 0.699 5.169 4.470 0.000 0.000 0.299 109 S C -0.721 173.883 174.600 0.007 0.000 1.087 109 S CA -0.829 57.384 58.200 0.022 0.000 1.012 109 S CB 0.946 64.168 63.200 0.037 0.000 1.044 109 S HN 0.622 nan 8.310 nan 0.000 0.485 110 M N 6.397 125.999 119.600 0.003 0.000 2.088 110 M HA 0.581 5.061 4.480 0.000 0.000 0.346 110 M C -0.837 175.472 176.300 0.015 0.000 1.111 110 M CA -0.527 54.772 55.300 -0.001 0.000 1.017 110 M CB 0.628 33.218 32.600 -0.016 0.000 1.568 110 M HN 0.548 nan 8.290 nan 0.000 0.445 111 V N 1.459 121.381 119.914 0.013 0.000 3.156 111 V HA 0.870 4.990 4.120 0.000 0.000 0.311 111 V C -0.040 176.061 176.094 0.012 0.000 1.208 111 V CA -0.612 61.699 62.300 0.017 0.000 1.063 111 V CB 1.306 33.139 31.823 0.017 0.000 1.098 111 V HN 0.823 nan 8.190 nan 0.000 0.452 112 T N -0.920 113.641 114.554 0.011 0.000 2.868 112 T HA 0.315 4.665 4.350 0.000 0.000 0.292 112 T C 0.902 175.605 174.700 0.006 0.000 1.028 112 T CA 0.156 62.261 62.100 0.008 0.000 1.059 112 T CB 0.894 69.767 68.868 0.008 0.000 0.991 112 T HN 1.064 nan 8.240 nan 0.000 0.531 113 K N 0.572 120.975 120.400 0.004 0.000 2.211 113 K HA -0.102 4.218 4.320 0.000 0.000 0.203 113 K C 1.572 178.174 176.600 0.003 0.000 1.050 113 K CA 1.214 57.503 56.287 0.003 0.000 0.945 113 K CB -0.183 32.318 32.500 0.002 0.000 0.732 113 K HN 0.601 nan 8.250 nan 0.000 0.451 114 E N 1.563 121.765 120.200 0.003 0.000 2.106 114 E HA -0.108 4.242 4.350 0.000 0.000 0.192 114 E C 2.116 178.718 176.600 0.003 0.000 0.984 114 E CA 1.397 57.798 56.400 0.003 0.000 0.806 114 E CB -0.273 29.429 29.700 0.002 0.000 0.750 114 E HN 0.482 nan 8.360 nan 0.000 0.458 115 A N 0.541 123.364 122.820 0.004 0.000 1.902 115 A HA -0.163 4.157 4.320 0.000 0.000 0.217 115 A C 2.462 180.049 177.584 0.004 0.000 1.181 115 A CA 1.366 53.405 52.037 0.004 0.000 0.623 115 A CB -0.748 18.256 19.000 0.006 0.000 0.818 115 A HN 0.156 nan 8.150 nan 0.000 0.443 116 V N -0.159 119.758 119.914 0.005 0.000 2.295 116 V HA -0.264 3.856 4.120 0.000 0.000 0.246 116 V C 3.065 179.161 176.094 0.004 0.000 1.049 116 V CA 2.006 64.309 62.300 0.005 0.000 1.024 116 V CB -1.247 30.579 31.823 0.005 0.000 0.648 116 V HN 0.633 nan 8.190 nan 0.000 0.447 117 A N -0.204 122.618 122.820 0.003 0.000 1.858 117 A HA -0.266 4.054 4.320 0.000 0.000 0.216 117 A C 2.156 179.742 177.584 0.003 0.000 1.190 117 A CA 2.044 54.083 52.037 0.003 0.000 0.617 117 A CB -0.569 18.432 19.000 0.002 0.000 0.827 117 A HN 0.628 nan 8.150 nan 0.000 0.443 118 E N -0.168 120.034 120.200 0.002 0.000 2.110 118 E HA -0.127 4.223 4.350 0.000 0.000 0.193 118 E C 1.821 178.422 176.600 0.002 0.000 0.988 118 E CA 1.148 57.549 56.400 0.002 0.000 0.804 118 E CB -0.286 29.414 29.700 -0.000 0.000 0.745 118 E HN 0.613 nan 8.360 nan 0.000 0.458 119 L N -0.392 120.833 121.223 0.003 0.000 2.395 119 L HA 0.051 4.391 4.340 0.000 0.000 0.218 119 L C 1.401 178.274 176.870 0.005 0.000 1.130 119 L CA 0.480 55.323 54.840 0.004 0.000 0.826 119 L CB -0.321 41.741 42.059 0.005 0.000 0.941 119 L HN 0.329 nan 8.230 nan 0.000 0.451 120 G N 0.875 109.678 108.800 0.005 0.000 2.176 120 G HA2 -0.274 3.686 3.960 0.000 0.000 0.252 120 G HA3 -0.274 3.686 3.960 0.000 0.000 0.252 120 G C 0.199 175.103 174.900 0.006 0.000 1.024 120 G CA -0.179 44.924 45.100 0.005 0.000 0.755 120 G HN 0.233 nan 8.290 nan 0.000 0.507 121 L N -0.249 120.978 121.223 0.006 0.000 2.461 121 L HA 0.549 4.889 4.340 0.000 0.000 0.272 121 L C 0.808 177.681 176.870 0.006 0.000 1.197 121 L CA 0.665 55.509 54.840 0.007 0.000 0.836 121 L CB 0.921 42.985 42.059 0.008 0.000 1.105 121 L HN 0.546 nan 8.230 nan 0.000 0.477 122 K N 2.305 122.708 120.400 0.006 0.000 2.622 122 K HA 0.381 4.701 4.320 0.000 0.000 0.273 122 K C -3.061 173.542 176.600 0.006 0.000 0.957 122 K CA -1.592 54.699 56.287 0.005 0.000 0.861 122 K CB 1.723 34.226 32.500 0.005 0.000 1.405 122 K HN 0.068 nan 8.250 nan 0.000 0.406 123 P HA 0.013 nan 4.420 nan 0.000 0.260 123 P C 0.661 177.964 177.300 0.006 0.000 1.172 123 P CA 1.937 65.040 63.100 0.006 0.000 0.760 123 P CB 0.459 32.161 31.700 0.005 0.000 0.773 124 G N 2.028 110.832 108.800 0.006 0.000 2.241 124 G HA2 -0.202 3.758 3.960 0.000 0.000 0.244 124 G HA3 -0.202 3.758 3.960 0.000 0.000 0.244 124 G C 0.477 175.381 174.900 0.006 0.000 0.998 124 G CA -0.004 45.099 45.100 0.006 0.000 0.621 124 G HN 0.856 nan 8.290 nan 0.000 0.519 125 A N 0.471 123.295 122.820 0.007 0.000 2.483 125 A HA 0.635 4.955 4.320 0.000 0.000 0.238 125 A C 0.858 178.446 177.584 0.008 0.000 1.070 125 A CA 1.153 53.194 52.037 0.007 0.000 0.770 125 A CB 0.338 19.342 19.000 0.008 0.000 1.008 125 A HN 1.103 nan 8.150 nan 0.000 0.497 126 S N 0.153 115.858 115.700 0.008 0.000 2.565 126 S HA 0.647 5.117 4.470 0.000 0.000 0.274 126 S C 0.164 174.770 174.600 0.010 0.000 1.309 126 S CA 0.280 58.485 58.200 0.009 0.000 1.043 126 S CB 1.097 64.302 63.200 0.008 0.000 0.939 126 S HN 1.556 nan 8.310 nan 0.000 0.504 127 A N 2.191 125.018 122.820 0.011 0.000 2.608 127 A HA 0.729 5.050 4.320 0.000 0.000 0.292 127 A C -0.803 176.789 177.584 0.014 0.000 1.066 127 A CA -0.759 51.286 52.037 0.013 0.000 0.676 127 A CB 1.217 20.226 19.000 0.014 0.000 1.277 127 A HN 0.596 nan 8.150 nan 0.000 0.413 128 S N 0.063 115.773 115.700 0.016 0.000 2.549 128 S HA 0.744 5.214 4.470 0.000 0.000 0.297 128 S C 0.121 174.734 174.600 0.023 0.000 1.115 128 S CA 0.022 58.232 58.200 0.017 0.000 1.059 128 S CB 1.683 64.892 63.200 0.016 0.000 1.046 128 S HN 1.628 nan 8.310 nan 0.000 0.506 129 A N 2.182 125.018 122.820 0.026 0.000 2.301 129 A HA 0.652 4.972 4.320 0.000 0.000 0.298 129 A C -0.599 177.007 177.584 0.038 0.000 1.185 129 A CA -0.526 51.534 52.037 0.039 0.000 0.830 129 A CB 0.233 19.263 19.000 0.050 0.000 1.112 129 A HN 0.619 nan 8.150 nan 0.000 0.508 130 V N 4.474 124.414 119.914 0.044 0.000 2.378 130 V HA 0.439 4.560 4.120 0.000 0.000 0.288 130 V C -0.440 175.688 176.094 0.057 0.000 1.016 130 V CA -0.057 62.267 62.300 0.040 0.000 0.840 130 V CB 0.899 32.740 31.823 0.030 0.000 0.994 130 V HN 0.728 nan 8.190 nan 0.000 0.431 131 I N 4.440 125.044 120.570 0.058 0.000 2.499 131 I HA 0.427 4.597 4.170 0.000 0.000 0.288 131 I C 0.094 176.241 176.117 0.050 0.000 1.048 131 I CA -0.765 60.581 61.300 0.077 0.000 1.062 131 I CB 2.010 40.077 38.000 0.111 0.000 1.238 131 I HN 0.420 nan 8.210 nan 0.000 0.426 132 K N 3.355 123.773 120.400 0.030 0.000 2.436 132 K HA 0.223 4.543 4.320 0.000 0.000 0.275 132 K C 1.037 177.643 176.600 0.010 0.000 0.999 132 K CA 0.009 56.297 56.287 0.003 0.000 0.980 132 K CB 1.214 33.692 32.500 -0.037 0.000 0.919 132 K HN 0.810 nan 8.250 nan 0.000 0.484 133 A N 1.951 124.775 122.820 0.006 0.000 2.067 133 A HA -0.131 4.189 4.320 0.000 0.000 0.219 133 A C 1.940 179.525 177.584 0.002 0.000 1.158 133 A CA 1.786 53.832 52.037 0.015 0.000 0.661 133 A CB -0.390 18.617 19.000 0.011 0.000 0.801 133 A HN 0.776 nan 8.150 nan 0.000 0.452 134 S N -0.170 115.512 115.700 -0.029 0.000 2.603 134 S HA -0.025 4.446 4.470 0.000 0.000 0.229 134 S C 0.822 175.353 174.600 -0.114 0.000 0.972 134 S CA 0.814 58.978 58.200 -0.061 0.000 0.935 134 S CB -0.380 62.778 63.200 -0.071 0.000 0.769 134 S HN 0.512 nan 8.310 nan 0.000 0.536 135 N N 1.077 119.716 118.700 -0.102 0.000 2.238 135 N HA 0.255 4.995 4.740 0.000 0.000 0.222 135 N C -0.968 174.600 175.510 0.096 0.000 1.133 135 N CA 0.039 52.973 53.050 -0.194 0.000 0.854 135 N CB 1.236 39.560 38.487 -0.272 0.000 1.041 135 N HN 0.257 nan 8.380 nan 0.000 0.510 136 V N 1.942 121.916 119.914 0.100 0.000 2.370 136 V HA 0.414 4.534 4.120 0.000 0.000 0.283 136 V C 0.385 176.566 176.094 0.144 0.000 1.023 136 V CA -0.718 61.686 62.300 0.173 0.000 0.857 136 V CB 1.776 33.681 31.823 0.135 0.000 0.985 136 V HN 0.012 nan 8.190 nan 0.000 0.443 137 I N 5.756 126.437 120.570 0.184 0.000 2.365 137 I HA 0.374 4.544 4.170 0.000 0.000 0.291 137 I C -0.220 175.958 176.117 0.101 0.000 1.004 137 I CA -0.135 61.246 61.300 0.136 0.000 1.311 137 I CB 1.244 39.343 38.000 0.165 0.000 1.401 137 I HN 0.381 nan 8.210 nan 0.000 0.491 138 L N 5.162 126.430 121.223 0.075 0.000 2.334 138 L HA 0.738 5.078 4.340 0.000 0.000 0.272 138 L C 0.345 177.244 176.870 0.049 0.000 1.020 138 L CA -0.578 54.300 54.840 0.063 0.000 0.812 138 L CB 1.720 43.810 42.059 0.052 0.000 1.264 138 L HN 0.637 nan 8.230 nan 0.000 0.439 139 G N 0.712 109.539 108.800 0.044 0.000 2.542 139 G HA2 0.645 4.605 3.960 0.000 0.000 0.311 139 G HA3 0.645 4.605 3.960 0.000 0.000 0.311 139 G C -1.266 173.653 174.900 0.031 0.000 1.298 139 G CA -0.449 44.671 45.100 0.033 0.000 0.973 139 G HN 0.479 nan 8.290 nan 0.000 0.487 140 V N -0.030 119.899 119.914 0.025 0.000 2.709 140 V HA 0.813 4.933 4.120 0.000 0.000 0.308 140 V C -2.228 173.878 176.094 0.019 0.000 1.062 140 V CA -2.094 60.220 62.300 0.023 0.000 0.901 140 V CB 1.540 33.376 31.823 0.021 0.000 1.003 140 V HN 0.706 nan 8.190 nan 0.000 0.425 141 P HA 0.506 nan 4.420 nan 0.000 0.269 141 P C -0.062 177.246 177.300 0.013 0.000 1.209 141 P CA 0.158 63.268 63.100 0.017 0.000 0.776 141 P CB 1.020 32.732 31.700 0.019 0.000 0.876 142 A N 0.000 122.827 122.820 0.011 0.000 2.254 142 A HA 0.000 4.320 4.320 0.000 0.000 0.244 142 A CA 0.000 52.042 52.037 0.009 0.000 0.836 142 A CB 0.000 19.004 19.000 0.007 0.000 0.831 142 A HN 0.000 nan 8.150 nan 0.000 0.486