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 2xb8_1_A DATA FIRST_RESID 3 DATA SEQUENCE LIVNVINGPN LGRLGRREPA VYGGTTHDEL VALIEREAAE LGLKAVVRQS DATA SEQUENCE DSEAQLLDWI HQAADAAEPV ILNAGGLTHT SVALRDACAE LSAPLIEVHI DATA SEQUENCE SNVHAREEFR RHSYLSPIAT GVIVGLGIQG YLLALRYLAE H 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 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.871 176.870 0.001 0.000 1.165 3 L CA 0.000 54.841 54.840 0.002 0.000 0.813 3 L CB 0.000 42.059 42.059 0.000 0.000 0.961 4 I N 1.692 122.263 120.570 0.002 0.000 2.342 4 I HA 0.481 4.650 4.170 -0.002 0.000 0.291 4 I C -0.682 175.437 176.117 0.002 0.000 1.010 4 I CA -0.726 60.572 61.300 -0.002 0.000 1.308 4 I CB 1.505 39.503 38.000 -0.004 0.000 1.400 4 I HN -0.122 nan 8.210 nan 0.000 0.488 5 V N 6.384 126.296 119.914 -0.003 0.000 2.487 5 V HA 0.333 4.452 4.120 -0.002 0.000 0.298 5 V C -0.197 175.888 176.094 -0.015 0.000 1.028 5 V CA -0.883 61.419 62.300 0.003 0.000 0.860 5 V CB 1.765 33.597 31.823 0.015 0.000 0.991 5 V HN 0.639 nan 8.190 nan 0.000 0.427 6 N N 3.226 121.918 118.700 -0.014 0.000 2.422 6 N HA 0.437 5.176 4.740 -0.002 0.000 0.266 6 N C -0.839 174.653 175.510 -0.030 0.000 1.007 6 N CA -0.242 52.782 53.050 -0.044 0.000 0.941 6 N CB 2.357 40.820 38.487 -0.039 0.000 1.115 6 N HN 0.397 nan 8.380 nan 0.000 0.492 7 V N 4.107 123.990 119.914 -0.053 0.000 2.370 7 V HA 0.459 4.578 4.120 -0.002 0.000 0.283 7 V C 0.347 176.413 176.094 -0.047 0.000 1.023 7 V CA -0.592 61.703 62.300 -0.008 0.000 0.857 7 V CB 0.944 32.766 31.823 -0.002 0.000 0.985 7 V HN 0.488 nan 8.190 nan 0.000 0.443 8 I N 4.980 125.560 120.570 0.016 0.000 2.389 8 I HA 0.454 4.622 4.170 -0.002 0.000 0.288 8 I C -0.418 175.763 176.117 0.107 0.000 0.999 8 I CA -0.377 60.940 61.300 0.028 0.000 1.129 8 I CB 1.658 39.706 38.000 0.081 0.000 1.288 8 I HN 0.508 nan 8.210 nan 0.000 0.444 9 N N 4.370 123.143 118.700 0.122 0.000 2.400 9 N HA 0.473 5.212 4.740 -0.002 0.000 0.288 9 N C 0.122 175.713 175.510 0.134 0.000 1.024 9 N CA -0.196 52.944 53.050 0.150 0.000 0.894 9 N CB 2.372 40.974 38.487 0.192 0.000 1.173 9 N HN 0.752 nan 8.380 nan 0.000 0.487 10 G N 1.492 110.356 108.800 0.107 0.000 2.531 10 G HA2 0.360 4.318 3.960 -0.002 0.000 0.253 10 G HA3 0.360 4.318 3.960 -0.002 0.000 0.253 10 G C -2.537 172.390 174.900 0.045 0.000 1.439 10 G CA -0.975 44.174 45.100 0.081 0.000 1.056 10 G HN 0.294 nan 8.290 nan 0.000 0.555 11 P HA 0.082 nan 4.420 nan 0.000 0.265 11 P C 0.041 177.342 177.300 0.002 0.000 1.193 11 P CA 0.365 63.472 63.100 0.013 0.000 0.765 11 P CB 0.474 32.185 31.700 0.018 0.000 0.823 12 N N 0.252 118.943 118.700 -0.015 0.000 2.967 12 N HA -0.173 4.566 4.740 -0.002 0.000 0.212 12 N C 0.831 176.309 175.510 -0.053 0.000 0.884 12 N CA 0.855 53.890 53.050 -0.025 0.000 1.030 12 N CB -1.691 36.789 38.487 -0.011 0.000 1.018 12 N HN 0.310 nan 8.380 nan 0.000 0.596 13 L N 0.982 122.174 121.223 -0.052 0.000 2.376 13 L HA 0.032 4.371 4.340 -0.002 0.000 0.219 13 L C 2.412 179.244 176.870 -0.063 0.000 1.133 13 L CA 1.516 56.334 54.840 -0.036 0.000 0.816 13 L CB -0.275 41.805 42.059 0.035 0.000 0.933 13 L HN 0.351 nan 8.230 nan 0.000 0.449 14 G N -0.493 108.209 108.800 -0.164 0.000 2.509 14 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.218 14 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.218 14 G C 1.539 176.414 174.900 -0.042 0.000 1.124 14 G CA 0.076 45.064 45.100 -0.186 0.000 0.776 14 G HN 0.220 nan 8.290 nan 0.000 0.547 15 R N -0.605 119.884 120.500 -0.019 0.000 2.310 15 R HA 0.196 4.535 4.340 -0.002 0.000 0.202 15 R C 0.352 176.674 176.300 0.036 0.000 0.933 15 R CA -0.600 55.507 56.100 0.012 0.000 1.054 15 R CB -0.557 29.751 30.300 0.013 0.000 0.985 15 R HN 0.286 nan 8.270 nan 0.000 0.489 16 L N 0.858 122.106 121.223 0.043 0.000 2.543 16 L HA 0.019 4.357 4.340 -0.002 0.000 0.285 16 L C 1.532 178.446 176.870 0.073 0.000 1.236 16 L CA 1.836 56.713 54.840 0.061 0.000 0.871 16 L CB 0.132 42.238 42.059 0.080 0.000 1.121 16 L HN 0.593 nan 8.230 nan 0.000 0.501 17 G N 3.617 112.470 108.800 0.088 0.000 2.855 17 G HA2 -0.406 3.553 3.960 -0.002 0.000 0.231 17 G HA3 -0.406 3.553 3.960 -0.002 0.000 0.231 17 G C 1.521 176.458 174.900 0.063 0.000 1.242 17 G CA 0.685 45.829 45.100 0.073 0.000 0.789 17 G HN 0.647 nan 8.290 nan 0.000 0.517 18 R N 0.470 121.004 120.500 0.056 0.000 2.096 18 R HA 0.116 4.455 4.340 -0.002 0.000 0.235 18 R C 1.624 177.956 176.300 0.054 0.000 1.127 18 R CA 1.254 57.382 56.100 0.047 0.000 0.968 18 R CB -0.015 30.309 30.300 0.039 0.000 0.861 18 R HN 0.461 nan 8.270 nan 0.000 0.440 19 R N 0.245 120.787 120.500 0.071 0.000 2.930 19 R HA 0.131 4.470 4.340 -0.002 0.000 0.257 19 R C -0.861 175.519 176.300 0.134 0.000 1.107 19 R CA -0.805 55.347 56.100 0.085 0.000 0.999 19 R CB 1.326 31.671 30.300 0.075 0.000 1.209 19 R HN -0.024 nan 8.270 nan 0.000 0.486 20 E N 3.091 123.369 120.200 0.131 0.000 3.490 20 E HA -0.127 4.222 4.350 -0.002 0.000 0.232 20 E C -1.382 175.278 176.600 0.099 0.000 0.943 20 E CA -0.615 55.843 56.400 0.097 0.000 0.933 20 E CB 0.519 30.256 29.700 0.061 0.000 0.890 20 E HN 0.209 nan 8.360 nan 0.000 0.576 21 P HA -0.254 nan 4.420 nan 0.000 0.218 21 P C 0.919 178.236 177.300 0.028 0.000 1.148 21 P CA 1.571 64.709 63.100 0.063 0.000 0.822 21 P CB 0.147 31.873 31.700 0.044 0.000 0.784 22 A N -0.084 122.734 122.820 -0.003 0.000 1.902 22 A HA -0.118 4.201 4.320 -0.002 0.000 0.217 22 A C 2.428 179.954 177.584 -0.098 0.000 1.181 22 A CA 1.999 54.014 52.037 -0.038 0.000 0.623 22 A CB -1.489 17.489 19.000 -0.038 0.000 0.818 22 A HN 0.113 nan 8.150 nan 0.000 0.443 23 V N -2.458 117.344 119.914 -0.186 0.000 2.535 23 V HA -0.110 4.009 4.120 -0.002 0.000 0.246 23 V C 1.711 177.508 176.094 -0.496 0.000 1.045 23 V CA 1.504 63.530 62.300 -0.456 0.000 1.058 23 V CB -0.752 30.593 31.823 -0.797 0.000 0.689 23 V HN 0.670 nan 8.190 nan 0.000 0.461 24 Y N -0.210 120.113 120.300 0.038 0.000 2.527 24 Y HA 0.608 5.157 4.550 -0.002 0.000 0.247 24 Y C 1.084 177.014 175.900 0.050 0.000 1.138 24 Y CA -0.041 58.090 58.100 0.052 0.000 1.228 24 Y CB 0.526 39.026 38.460 0.067 0.000 1.252 24 Y HN 0.280 nan 8.280 nan 0.000 0.531 25 G N 0.016 108.901 108.800 0.141 0.000 2.663 25 G HA2 0.016 3.975 3.960 -0.002 0.000 0.686 25 G HA3 0.016 3.975 3.960 -0.002 0.000 0.686 25 G C 0.673 175.627 174.900 0.091 0.000 1.288 25 G CA -0.482 44.677 45.100 0.097 0.000 0.836 25 G HN 0.498 nan 8.290 nan 0.000 0.584 26 G N -0.845 107.992 108.800 0.061 0.000 3.141 26 G HA2 0.424 4.383 3.960 -0.002 0.000 0.218 26 G HA3 0.424 4.383 3.960 -0.002 0.000 0.218 26 G C 0.728 175.653 174.900 0.042 0.000 1.170 26 G CA 1.195 46.325 45.100 0.050 0.000 0.769 26 G HN 1.027 nan 8.290 nan 0.000 0.546 27 T N 2.032 116.612 114.554 0.043 0.000 2.779 27 T HA 0.383 4.732 4.350 -0.002 0.000 0.296 27 T C 0.951 175.664 174.700 0.023 0.000 0.938 27 T CA 0.003 62.116 62.100 0.023 0.000 1.119 27 T CB 1.119 69.996 68.868 0.014 0.000 0.891 27 T HN 0.323 nan 8.240 nan 0.000 0.526 28 T N 0.522 115.084 114.554 0.012 0.000 2.788 28 T HA 0.155 4.504 4.350 -0.002 0.000 0.280 28 T C 1.314 176.016 174.700 0.004 0.000 0.984 28 T CA -0.617 61.499 62.100 0.027 0.000 0.972 28 T CB 0.702 69.587 68.868 0.029 0.000 1.039 28 T HN 0.668 nan 8.240 nan 0.000 0.530 29 H N 0.276 119.324 119.070 -0.037 0.000 2.357 29 H HA -0.088 4.468 4.556 -0.001 0.000 0.301 29 H C 1.313 176.597 175.328 -0.073 0.000 1.082 29 H CA 2.119 58.128 56.048 -0.065 0.000 1.342 29 H CB -0.108 29.620 29.762 -0.055 0.000 1.389 29 H HN 0.669 nan 8.280 nan 0.000 0.511 30 D N 0.520 120.933 120.400 0.021 0.000 2.144 30 D HA -0.131 4.507 4.640 -0.002 0.000 0.199 30 D C 2.124 178.372 176.300 -0.086 0.000 0.984 30 D CA 0.874 54.860 54.000 -0.023 0.000 0.834 30 D CB -0.234 40.571 40.800 0.009 0.000 0.955 30 D HN 0.534 nan 8.370 nan 0.000 0.465 31 E N -0.367 119.786 120.200 -0.078 0.000 2.150 31 E HA -0.121 4.227 4.350 -0.002 0.000 0.193 31 E C 1.969 178.491 176.600 -0.131 0.000 0.985 31 E CA 0.139 56.491 56.400 -0.080 0.000 0.814 31 E CB 0.040 29.711 29.700 -0.047 0.000 0.752 31 E HN 0.054 nan 8.360 nan 0.000 0.466 32 L N 0.208 121.305 121.223 -0.211 0.000 2.017 32 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 32 L C 2.114 178.783 176.870 -0.334 0.000 1.073 32 L CA 1.462 56.117 54.840 -0.308 0.000 0.745 32 L CB -0.631 41.147 42.059 -0.469 0.000 0.894 32 L HN -0.005 nan 8.230 nan 0.000 0.432 33 V N 0.549 120.242 119.914 -0.369 0.000 2.282 33 V HA -0.372 3.747 4.120 -0.002 0.000 0.249 33 V C 2.859 178.855 176.094 -0.163 0.000 1.057 33 V CA 1.971 64.113 62.300 -0.264 0.000 1.032 33 V CB -1.716 29.993 31.823 -0.191 0.000 0.645 33 V HN 0.645 nan 8.190 nan 0.000 0.447 34 A N -0.413 122.331 122.820 -0.127 0.000 1.902 34 A HA -0.158 4.161 4.320 -0.002 0.000 0.217 34 A C 2.232 179.771 177.584 -0.077 0.000 1.181 34 A CA 1.932 53.919 52.037 -0.083 0.000 0.623 34 A CB -0.563 18.401 19.000 -0.061 0.000 0.818 34 A HN 0.509 nan 8.150 nan 0.000 0.443 35 L N -0.695 120.475 121.223 -0.088 0.000 2.046 35 L HA -0.184 4.154 4.340 -0.002 0.000 0.208 35 L C 2.505 179.336 176.870 -0.065 0.000 1.077 35 L CA 1.276 56.076 54.840 -0.067 0.000 0.747 35 L CB -0.480 41.539 42.059 -0.067 0.000 0.896 35 L HN 0.382 nan 8.230 nan 0.000 0.432 36 I N -0.330 120.180 120.570 -0.100 0.000 2.142 36 I HA -0.304 3.865 4.170 -0.002 0.000 0.240 36 I C 2.510 178.591 176.117 -0.060 0.000 1.078 36 I CA 1.442 62.691 61.300 -0.085 0.000 1.343 36 I CB -0.272 37.640 38.000 -0.146 0.000 1.046 36 I HN 0.270 nan 8.210 nan 0.000 0.405 37 E N 0.311 120.469 120.200 -0.070 0.000 2.049 37 E HA -0.300 4.049 4.350 -0.002 0.000 0.198 37 E C 2.337 178.915 176.600 -0.036 0.000 1.007 37 E CA 1.291 57.660 56.400 -0.052 0.000 0.809 37 E CB -0.228 29.439 29.700 -0.055 0.000 0.749 37 E HN 0.315 nan 8.360 nan 0.000 0.450 38 R N 0.937 121.416 120.500 -0.035 0.000 2.083 38 R HA -0.222 4.117 4.340 -0.002 0.000 0.237 38 R C 2.232 178.523 176.300 -0.016 0.000 1.137 38 R CA 1.820 57.906 56.100 -0.024 0.000 0.951 38 R CB -0.112 30.174 30.300 -0.023 0.000 0.851 38 R HN 0.052 nan 8.270 nan 0.000 0.434 39 E N 0.217 120.408 120.200 -0.015 0.000 2.077 39 E HA -0.137 4.212 4.350 -0.002 0.000 0.193 39 E C 1.715 178.314 176.600 -0.002 0.000 0.989 39 E CA 1.687 58.085 56.400 -0.004 0.000 0.800 39 E CB -0.226 29.476 29.700 0.004 0.000 0.746 39 E HN 0.424 nan 8.360 nan 0.000 0.452 40 A N 0.932 123.748 122.820 -0.007 0.000 1.883 40 A HA -0.145 4.174 4.320 -0.002 0.000 0.217 40 A C 2.483 180.063 177.584 -0.007 0.000 1.186 40 A CA 2.413 54.447 52.037 -0.005 0.000 0.624 40 A CB -1.256 17.736 19.000 -0.013 0.000 0.822 40 A HN 0.412 nan 8.150 nan 0.000 0.444 41 A N -0.314 122.500 122.820 -0.011 0.000 1.883 41 A HA -0.247 4.072 4.320 -0.002 0.000 0.217 41 A C 2.041 179.621 177.584 -0.007 0.000 1.186 41 A CA 2.041 54.072 52.037 -0.010 0.000 0.624 41 A CB -0.724 18.268 19.000 -0.012 0.000 0.822 41 A HN 0.707 nan 8.150 nan 0.000 0.444 42 E N -0.353 119.843 120.200 -0.005 0.000 2.171 42 E HA -0.174 4.175 4.350 -0.002 0.000 0.197 42 E C 1.533 178.133 176.600 -0.001 0.000 0.997 42 E CA 1.164 57.562 56.400 -0.003 0.000 0.810 42 E CB -0.209 29.490 29.700 -0.001 0.000 0.738 42 E HN 0.634 nan 8.360 nan 0.000 0.467 43 L N -0.725 120.498 121.223 0.000 0.000 2.591 43 L HA 0.204 4.543 4.340 -0.002 0.000 0.228 43 L C 1.406 178.275 176.870 -0.002 0.000 1.133 43 L CA 0.379 55.220 54.840 0.001 0.000 0.880 43 L CB 0.321 42.384 42.059 0.007 0.000 1.033 43 L HN 0.413 nan 8.230 nan 0.000 0.450 44 G N 0.358 109.156 108.800 -0.004 0.000 2.143 44 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.248 44 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.248 44 G C 0.073 174.970 174.900 -0.005 0.000 0.991 44 G CA 0.105 45.202 45.100 -0.006 0.000 0.689 44 G HN 0.239 nan 8.290 nan 0.000 0.522 45 L N -1.039 120.182 121.223 -0.004 0.000 2.304 45 L HA 0.727 5.066 4.340 -0.002 0.000 0.268 45 L C 0.475 177.340 176.870 -0.008 0.000 1.010 45 L CA -1.158 53.679 54.840 -0.004 0.000 0.813 45 L CB 1.730 43.790 42.059 0.001 0.000 1.315 45 L HN 0.044 nan 8.230 nan 0.000 0.445 46 K N 0.982 121.376 120.400 -0.010 0.000 2.358 46 K HA 0.685 5.004 4.320 -0.002 0.000 0.260 46 K C -1.161 175.427 176.600 -0.021 0.000 0.956 46 K CA -0.490 55.787 56.287 -0.016 0.000 0.834 46 K CB 1.741 34.231 32.500 -0.017 0.000 1.102 46 K HN 0.703 nan 8.250 nan 0.000 0.431 47 A N 3.665 126.467 122.820 -0.030 0.000 2.276 47 A HA 0.454 4.773 4.320 -0.002 0.000 0.316 47 A C -0.819 176.728 177.584 -0.061 0.000 1.229 47 A CA -0.653 51.360 52.037 -0.040 0.000 0.851 47 A CB 1.045 20.020 19.000 -0.041 0.000 1.165 47 A HN 0.461 nan 8.150 nan 0.000 0.513 48 V N 4.214 124.082 119.914 -0.076 0.000 2.328 48 V HA 0.314 4.432 4.120 -0.002 0.000 0.278 48 V C -0.291 175.710 176.094 -0.155 0.000 1.021 48 V CA -0.389 61.845 62.300 -0.111 0.000 0.838 48 V CB 1.148 32.904 31.823 -0.112 0.000 0.999 48 V HN 0.614 nan 8.190 nan 0.000 0.447 49 V N 6.570 126.386 119.914 -0.164 0.000 2.370 49 V HA 0.642 4.761 4.120 -0.002 0.000 0.283 49 V C 0.021 175.974 176.094 -0.235 0.000 1.023 49 V CA -0.700 61.494 62.300 -0.177 0.000 0.857 49 V CB 1.593 33.322 31.823 -0.157 0.000 0.985 49 V HN 0.722 nan 8.190 nan 0.000 0.443 50 R N 3.554 123.844 120.500 -0.349 0.000 2.686 50 R HA 0.578 4.917 4.340 -0.002 0.000 0.286 50 R C -1.046 175.074 176.300 -0.299 0.000 0.969 50 R CA -0.692 55.042 56.100 -0.610 0.000 0.898 50 R CB 2.401 31.726 30.300 -1.625 0.000 1.183 50 R HN 0.680 nan 8.270 nan 0.000 0.456 51 Q N 1.243 120.981 119.800 -0.104 0.000 2.347 51 Q HA 0.490 4.829 4.340 -0.002 0.000 0.271 51 Q C -1.451 174.714 176.000 0.276 0.000 1.064 51 Q CA -0.201 55.632 55.803 0.049 0.000 0.800 51 Q CB 2.467 31.029 28.738 -0.294 0.000 1.304 51 Q HN 0.620 nan 8.270 nan 0.000 0.438 52 S N 2.295 118.171 115.700 0.292 0.000 2.546 52 S HA 0.365 4.833 4.470 -0.002 0.000 0.274 52 S C -0.661 173.965 174.600 0.043 0.000 1.121 52 S CA -0.475 57.810 58.200 0.142 0.000 0.887 52 S CB 1.121 64.338 63.200 0.028 0.000 1.094 52 S HN 0.584 nan 8.310 nan 0.000 0.474 53 D N 1.617 122.015 120.400 -0.002 0.000 2.340 53 D HA 0.140 4.779 4.640 -0.002 0.000 0.220 53 D C 0.197 176.479 176.300 -0.031 0.000 1.039 53 D CA 0.554 54.546 54.000 -0.014 0.000 0.866 53 D CB 0.426 41.216 40.800 -0.017 0.000 0.913 53 D HN 0.294 nan 8.370 nan 0.000 0.523 54 S N 0.275 115.938 115.700 -0.061 0.000 2.438 54 S HA 0.112 4.581 4.470 -0.002 0.000 0.316 54 S C 1.076 175.608 174.600 -0.114 0.000 1.084 54 S CA -0.684 57.462 58.200 -0.091 0.000 1.107 54 S CB 1.623 64.748 63.200 -0.124 0.000 0.981 54 S HN 0.031 nan 8.310 nan 0.000 0.466 55 E N 4.635 124.785 120.200 -0.084 0.000 2.070 55 E HA -0.213 4.135 4.350 -0.002 0.000 0.197 55 E C 2.027 178.546 176.600 -0.134 0.000 1.004 55 E CA 1.701 58.050 56.400 -0.086 0.000 0.805 55 E CB -0.296 29.367 29.700 -0.061 0.000 0.744 55 E HN 0.881 nan 8.360 nan 0.000 0.451 56 A N 0.603 123.340 122.820 -0.139 0.000 1.917 56 A HA -0.323 3.996 4.320 -0.002 0.000 0.219 56 A C 2.145 179.565 177.584 -0.273 0.000 1.182 56 A CA 2.119 54.056 52.037 -0.166 0.000 0.633 56 A CB -0.806 18.116 19.000 -0.130 0.000 0.819 56 A HN 0.365 nan 8.150 nan 0.000 0.448 57 Q N -0.064 119.524 119.800 -0.354 0.000 2.046 57 Q HA -0.062 4.277 4.340 -0.002 0.000 0.200 57 Q C 1.890 177.440 176.000 -0.750 0.000 0.975 57 Q CA 1.765 57.177 55.803 -0.652 0.000 0.836 57 Q CB -0.516 27.777 28.738 -0.742 0.000 0.896 57 Q HN 0.669 nan 8.270 nan 0.000 0.428 58 L N -0.244 120.741 121.223 -0.396 0.000 2.042 58 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 58 L C 2.379 179.164 176.870 -0.141 0.000 1.076 58 L CA 1.098 55.872 54.840 -0.110 0.000 0.749 58 L CB -0.655 41.403 42.059 -0.001 0.000 0.893 58 L HN 0.280 nan 8.230 nan 0.000 0.432 59 L N -0.328 120.743 121.223 -0.254 0.000 2.046 59 L HA -0.247 4.092 4.340 -0.002 0.000 0.208 59 L C 2.295 178.724 176.870 -0.735 0.000 1.077 59 L CA 1.440 56.025 54.840 -0.424 0.000 0.747 59 L CB -0.614 41.230 42.059 -0.358 0.000 0.896 59 L HN 0.306 nan 8.230 nan 0.000 0.432 60 D N -0.538 119.565 120.400 -0.494 0.000 2.097 60 D HA -0.219 4.420 4.640 -0.002 0.000 0.195 60 D C 2.025 178.273 176.300 -0.087 0.000 0.989 60 D CA 1.227 55.040 54.000 -0.312 0.000 0.827 60 D CB -0.025 40.611 40.800 -0.275 0.000 0.966 60 D HN 0.189 nan 8.370 nan 0.000 0.456 61 W N 0.608 121.844 121.300 -0.107 0.000 2.363 61 W HA -0.071 4.589 4.660 0.000 0.000 0.296 61 W C 2.133 178.626 176.519 -0.043 0.000 1.212 61 W CA 0.167 57.482 57.345 -0.051 0.000 1.260 61 W CB -0.815 28.622 29.460 -0.038 0.000 1.131 61 W HN 0.119 nan 8.180 nan 0.000 0.530 62 I N -0.324 120.317 120.570 0.119 0.000 2.252 62 I HA -0.271 3.898 4.170 -0.002 0.000 0.245 62 I C 2.292 178.486 176.117 0.129 0.000 1.102 62 I CA 1.479 62.826 61.300 0.079 0.000 1.385 62 I CB -1.711 36.301 38.000 0.022 0.000 1.064 62 I HN 0.041 nan 8.210 nan 0.000 0.414 63 H N 1.274 120.388 119.070 0.073 0.000 2.319 63 H HA -0.195 4.360 4.556 -0.002 0.000 0.297 63 H C 2.257 177.622 175.328 0.062 0.000 1.097 63 H CA 1.544 57.623 56.048 0.051 0.000 1.285 63 H CB -0.566 29.214 29.762 0.030 0.000 1.368 63 H HN 0.486 nan 8.280 nan 0.000 0.495 64 Q N -0.188 119.737 119.800 0.208 0.000 2.079 64 Q HA 0.019 4.358 4.340 -0.002 0.000 0.200 64 Q C 2.563 178.631 176.000 0.113 0.000 0.974 64 Q CA 1.036 56.930 55.803 0.151 0.000 0.840 64 Q CB -0.041 28.795 28.738 0.163 0.000 0.898 64 Q HN 0.450 nan 8.270 nan 0.000 0.430 65 A N 1.112 123.999 122.820 0.112 0.000 1.972 65 A HA -0.096 4.223 4.320 -0.002 0.000 0.219 65 A C 2.253 179.881 177.584 0.074 0.000 1.169 65 A CA 1.484 53.568 52.037 0.079 0.000 0.635 65 A CB -0.626 18.418 19.000 0.072 0.000 0.810 65 A HN 0.387 nan 8.150 nan 0.000 0.446 66 A N 0.184 123.059 122.820 0.092 0.000 1.873 66 A HA -0.143 4.176 4.320 -0.002 0.000 0.215 66 A C 1.756 179.374 177.584 0.058 0.000 1.186 66 A CA 1.724 53.807 52.037 0.076 0.000 0.616 66 A CB -0.521 18.535 19.000 0.093 0.000 0.823 66 A HN 0.432 nan 8.150 nan 0.000 0.442 67 D N 0.134 120.572 120.400 0.062 0.000 2.178 67 D HA -0.014 4.625 4.640 -0.002 0.000 0.201 67 D C 1.843 178.166 176.300 0.040 0.000 0.980 67 D CA 1.472 55.499 54.000 0.045 0.000 0.842 67 D CB -0.263 40.565 40.800 0.047 0.000 0.948 67 D HN 0.439 nan 8.370 nan 0.000 0.472 68 A N -0.050 122.797 122.820 0.045 0.000 2.275 68 A HA 0.493 4.812 4.320 -0.002 0.000 0.212 68 A C 1.327 178.931 177.584 0.032 0.000 1.201 68 A CA 0.905 52.964 52.037 0.036 0.000 0.843 68 A CB -0.047 18.976 19.000 0.038 0.000 0.873 68 A HN 0.185 nan 8.150 nan 0.000 0.492 69 A N -0.415 122.427 122.820 0.036 0.000 2.872 69 A HA -0.194 4.125 4.320 -0.002 0.000 0.273 69 A C 0.010 177.613 177.584 0.033 0.000 1.442 69 A CA 1.335 53.392 52.037 0.033 0.000 0.801 69 A CB -2.305 16.711 19.000 0.027 0.000 1.031 69 A HN 0.657 nan 8.150 nan 0.000 0.582 70 E N 0.442 120.663 120.200 0.035 0.000 2.214 70 E HA 0.512 4.861 4.350 -0.002 0.000 0.274 70 E C -2.323 174.299 176.600 0.036 0.000 0.977 70 E CA -2.220 54.199 56.400 0.031 0.000 0.827 70 E CB 1.208 30.923 29.700 0.026 0.000 1.130 70 E HN 0.390 nan 8.360 nan 0.000 0.394 71 P HA 0.044 nan 4.420 nan 0.000 0.272 71 P C -0.764 176.556 177.300 0.035 0.000 1.223 71 P CA -0.140 62.984 63.100 0.041 0.000 0.784 71 P CB 0.725 32.455 31.700 0.050 0.000 0.923 72 V N 3.350 123.285 119.914 0.035 0.000 2.638 72 V HA 0.381 4.500 4.120 -0.002 0.000 0.306 72 V C 0.249 176.355 176.094 0.021 0.000 1.052 72 V CA -0.583 61.733 62.300 0.028 0.000 0.885 72 V CB 1.858 33.701 31.823 0.034 0.000 0.999 72 V HN 0.359 nan 8.190 nan 0.000 0.424 73 I N 5.609 126.193 120.570 0.023 0.000 2.339 73 I HA 0.480 4.649 4.170 -0.002 0.000 0.290 73 I C -0.955 175.174 176.117 0.020 0.000 0.994 73 I CA -0.577 60.731 61.300 0.013 0.000 1.191 73 I CB 1.613 39.645 38.000 0.054 0.000 1.343 73 I HN 0.358 nan 8.210 nan 0.000 0.458 74 L N 7.585 128.788 121.223 -0.033 0.000 2.376 74 L HA 0.514 4.853 4.340 -0.002 0.000 0.275 74 L C -0.846 175.964 176.870 -0.100 0.000 0.987 74 L CA -0.177 54.652 54.840 -0.018 0.000 0.828 74 L CB 1.481 43.536 42.059 -0.006 0.000 1.249 74 L HN 0.469 nan 8.230 nan 0.000 0.409 75 N N 3.841 122.523 118.700 -0.030 0.000 2.626 75 N HA 0.440 5.179 4.740 -0.002 0.000 0.242 75 N C 0.172 175.712 175.510 0.049 0.000 1.005 75 N CA 0.185 53.190 53.050 -0.076 0.000 0.905 75 N CB 1.758 40.247 38.487 0.003 0.000 1.128 75 N HN 0.728 nan 8.380 nan 0.000 0.512 76 A N 2.163 125.020 122.820 0.061 0.000 2.238 76 A HA 0.426 4.745 4.320 -0.002 0.000 0.208 76 A C 1.370 178.999 177.584 0.075 0.000 1.177 76 A CA 0.588 52.668 52.037 0.071 0.000 0.804 76 A CB -0.886 18.146 19.000 0.052 0.000 0.823 76 A HN 0.932 nan 8.150 nan 0.000 0.482 77 G N -0.639 108.227 108.800 0.110 0.000 2.574 77 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.286 77 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.286 77 G C 1.327 176.263 174.900 0.060 0.000 1.212 77 G CA 0.294 45.449 45.100 0.091 0.000 0.979 77 G HN 1.266 nan 8.290 nan 0.000 0.557 78 G N -0.322 108.534 108.800 0.094 0.000 2.448 78 G HA2 0.086 4.045 3.960 -0.002 0.000 0.219 78 G HA3 0.086 4.045 3.960 -0.002 0.000 0.219 78 G C 1.911 176.865 174.900 0.089 0.000 1.127 78 G CA 1.343 46.537 45.100 0.156 0.000 0.766 78 G HN 0.795 nan 8.290 nan 0.000 0.552 79 L N 0.790 122.038 121.223 0.040 0.000 2.265 79 L HA -0.090 4.249 4.340 -0.002 0.000 0.215 79 L C 3.019 179.894 176.870 0.009 0.000 1.117 79 L CA 1.177 56.038 54.840 0.036 0.000 0.782 79 L CB -0.847 41.228 42.059 0.027 0.000 0.914 79 L HN 0.157 nan 8.230 nan 0.000 0.441 80 T N -1.517 112.965 114.554 -0.121 0.000 2.737 80 T HA -0.212 4.137 4.350 -0.002 0.000 0.269 80 T C 1.535 176.114 174.700 -0.202 0.000 1.040 80 T CA 1.462 63.428 62.100 -0.223 0.000 1.142 80 T CB -0.307 68.289 68.868 -0.453 0.000 0.861 80 T HN 0.466 nan 8.240 nan 0.000 0.456 81 H N -0.028 119.140 119.070 0.162 0.000 2.575 81 H HA 0.238 4.792 4.556 -0.002 0.000 0.267 81 H C 2.275 177.756 175.328 0.256 0.000 0.966 81 H CA 1.402 57.539 56.048 0.147 0.000 1.165 81 H CB 0.127 29.981 29.762 0.154 0.000 1.433 81 H HN 0.572 nan 8.280 nan 0.000 0.544 82 T N -3.417 111.362 114.554 0.374 0.000 2.980 82 T HA 0.103 4.451 4.350 -0.002 0.000 0.252 82 T C 0.955 175.766 174.700 0.184 0.000 0.962 82 T CA -0.191 62.110 62.100 0.335 0.000 0.932 82 T CB 0.094 69.061 68.868 0.164 0.000 1.188 82 T HN 0.031 nan 8.240 nan 0.000 0.500 83 S N 1.364 117.115 115.700 0.085 0.000 2.410 83 S HA 0.473 4.942 4.470 -0.002 0.000 0.304 83 S C 1.148 175.550 174.600 -0.329 0.000 1.095 83 S CA -0.632 57.506 58.200 -0.103 0.000 1.089 83 S CB 0.733 63.912 63.200 -0.034 0.000 0.968 83 S HN 0.238 nan 8.310 nan 0.000 0.480 84 V N 5.720 125.337 119.914 -0.495 0.000 2.548 84 V HA -0.087 4.032 4.120 -0.002 0.000 0.249 84 V C 2.666 178.640 176.094 -0.199 0.000 1.055 84 V CA 2.015 64.033 62.300 -0.470 0.000 1.065 84 V CB -1.147 30.428 31.823 -0.412 0.000 0.681 84 V HN 0.919 nan 8.190 nan 0.000 0.462 85 A N -0.122 122.617 122.820 -0.135 0.000 1.933 85 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 85 A C 2.153 179.714 177.584 -0.038 0.000 1.175 85 A CA 1.891 53.890 52.037 -0.065 0.000 0.628 85 A CB -0.511 18.459 19.000 -0.050 0.000 0.814 85 A HN 0.424 nan 8.150 nan 0.000 0.444 86 L N -0.155 121.040 121.223 -0.046 0.000 2.027 86 L HA -0.101 4.238 4.340 -0.002 0.000 0.206 86 L C 2.507 179.380 176.870 0.005 0.000 1.074 86 L CA 2.244 57.074 54.840 -0.017 0.000 0.745 86 L CB -0.671 41.385 42.059 -0.005 0.000 0.898 86 L HN 0.503 nan 8.230 nan 0.000 0.433 87 R N -0.520 119.978 120.500 -0.003 0.000 2.083 87 R HA -0.192 4.147 4.340 -0.002 0.000 0.237 87 R C 1.888 178.201 176.300 0.022 0.000 1.137 87 R CA 1.988 58.103 56.100 0.024 0.000 0.951 87 R CB -0.418 29.901 30.300 0.030 0.000 0.851 87 R HN 0.408 nan 8.270 nan 0.000 0.434 88 D N 0.368 120.769 120.400 0.002 0.000 2.133 88 D HA -0.181 4.458 4.640 -0.002 0.000 0.195 88 D C 1.757 178.086 176.300 0.049 0.000 0.997 88 D CA 1.641 55.652 54.000 0.018 0.000 0.840 88 D CB -0.322 40.482 40.800 0.007 0.000 0.947 88 D HN 0.433 nan 8.370 nan 0.000 0.452 89 A N 0.461 123.322 122.820 0.067 0.000 1.902 89 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 89 A C 2.546 180.185 177.584 0.092 0.000 1.181 89 A CA 1.335 53.443 52.037 0.119 0.000 0.623 89 A CB -0.902 18.155 19.000 0.097 0.000 0.818 89 A HN 0.361 nan 8.150 nan 0.000 0.443 90 C N -0.911 118.425 119.300 0.061 0.000 2.432 90 C HA 0.134 4.593 4.460 -0.002 0.000 0.280 90 C C 3.194 178.215 174.990 0.052 0.000 1.353 90 C CA 0.441 59.492 59.018 0.055 0.000 1.766 90 C CB -1.355 26.413 27.740 0.046 0.000 1.924 90 C HN 0.696 nan 8.230 nan 0.000 0.509 91 A N 0.366 123.215 122.820 0.049 0.000 2.070 91 A HA -0.193 4.126 4.320 -0.002 0.000 0.220 91 A C 2.000 179.608 177.584 0.041 0.000 1.159 91 A CA 1.393 53.455 52.037 0.042 0.000 0.656 91 A CB -0.481 18.542 19.000 0.037 0.000 0.800 91 A HN 0.724 nan 8.150 nan 0.000 0.453 92 E N -0.609 119.620 120.200 0.049 0.000 2.358 92 E HA 0.066 4.415 4.350 -0.002 0.000 0.195 92 E C -0.278 176.350 176.600 0.047 0.000 1.010 92 E CA -0.261 56.166 56.400 0.045 0.000 0.856 92 E CB -0.105 29.628 29.700 0.054 0.000 0.795 92 E HN 0.579 nan 8.360 nan 0.000 0.504 93 L N 1.578 122.832 121.223 0.052 0.000 2.462 93 L HA -0.012 4.326 4.340 -0.002 0.000 0.272 93 L C 1.448 178.343 176.870 0.042 0.000 1.166 93 L CA -0.203 54.666 54.840 0.050 0.000 0.880 93 L CB 0.936 43.025 42.059 0.050 0.000 1.142 93 L HN 0.083 nan 8.230 nan 0.000 0.473 94 S N 1.187 116.911 115.700 0.040 0.000 2.486 94 S HA 0.211 4.679 4.470 -0.002 0.000 0.220 94 S C 0.753 175.377 174.600 0.040 0.000 1.011 94 S CA 0.014 58.236 58.200 0.036 0.000 0.921 94 S CB 0.321 63.540 63.200 0.032 0.000 0.785 94 S HN 0.636 nan 8.310 nan 0.000 0.517 95 A N 2.392 125.237 122.820 0.042 0.000 2.252 95 A HA 0.749 5.068 4.320 -0.002 0.000 0.305 95 A C -2.717 174.898 177.584 0.052 0.000 1.097 95 A CA -1.954 50.112 52.037 0.047 0.000 0.849 95 A CB -0.393 18.634 19.000 0.044 0.000 1.142 95 A HN 0.227 nan 8.150 nan 0.000 0.499 96 P HA 0.295 nan 4.420 nan 0.000 0.269 96 P C -1.012 176.315 177.300 0.045 0.000 1.209 96 P CA 0.014 63.155 63.100 0.068 0.000 0.776 96 P CB 0.345 32.121 31.700 0.126 0.000 0.876 97 L N 4.542 125.777 121.223 0.020 0.000 2.319 97 L HA 0.439 4.778 4.340 -0.002 0.000 0.281 97 L C -1.145 175.702 176.870 -0.038 0.000 1.005 97 L CA -0.248 54.592 54.840 0.002 0.000 0.828 97 L CB 0.456 42.520 42.059 0.008 0.000 1.227 97 L HN 0.154 nan 8.230 nan 0.000 0.415 98 I N 4.300 124.838 120.570 -0.053 0.000 2.362 98 I HA 0.367 4.536 4.170 -0.002 0.000 0.289 98 I C 0.153 176.196 176.117 -0.124 0.000 0.994 98 I CA -0.394 60.840 61.300 -0.110 0.000 1.158 98 I CB 1.397 39.324 38.000 -0.122 0.000 1.315 98 I HN 0.700 nan 8.210 nan 0.000 0.451 99 E N 5.797 125.910 120.200 -0.144 0.000 2.259 99 E HA 0.500 4.849 4.350 -0.002 0.000 0.281 99 E C -1.503 174.907 176.600 -0.316 0.000 1.027 99 E CA -0.379 55.899 56.400 -0.203 0.000 0.838 99 E CB 1.482 31.109 29.700 -0.121 0.000 1.066 99 E HN 0.408 nan 8.360 nan 0.000 0.401 100 V N 5.557 125.170 119.914 -0.502 0.000 2.638 100 V HA 0.333 4.452 4.120 -0.002 0.000 0.306 100 V C -0.841 174.786 176.094 -0.777 0.000 1.052 100 V CA -0.812 61.151 62.300 -0.562 0.000 0.885 100 V CB 1.885 33.304 31.823 -0.674 0.000 0.999 100 V HN 0.711 nan 8.190 nan 0.000 0.424 101 H N 4.271 123.244 119.070 -0.162 0.000 2.679 101 H HA 0.519 5.074 4.556 -0.001 0.000 0.360 101 H C 0.655 175.959 175.328 -0.040 0.000 1.105 101 H CA -0.574 55.429 56.048 -0.076 0.000 1.196 101 H CB 2.660 32.411 29.762 -0.019 0.000 1.636 101 H HN 0.462 nan 8.280 nan 0.000 0.531 102 I N 0.961 121.628 120.570 0.161 0.000 2.193 102 I HA -0.172 3.997 4.170 -0.002 0.000 0.240 102 I C 1.307 177.541 176.117 0.196 0.000 1.084 102 I CA 0.937 62.349 61.300 0.185 0.000 1.365 102 I CB 0.044 38.212 38.000 0.281 0.000 1.064 102 I HN 0.433 nan 8.210 nan 0.000 0.410 103 S N 1.131 116.988 115.700 0.261 0.000 2.632 103 S HA 0.101 4.570 4.470 -0.002 0.000 0.267 103 S C 0.149 174.793 174.600 0.074 0.000 1.276 103 S CA -0.693 57.589 58.200 0.138 0.000 0.998 103 S CB 0.987 64.256 63.200 0.115 0.000 0.953 103 S HN 0.240 nan 8.310 nan 0.000 0.547 104 N N 1.539 120.249 118.700 0.017 0.000 2.448 104 N HA 0.078 4.817 4.740 -0.002 0.000 0.250 104 N C 1.166 176.633 175.510 -0.072 0.000 1.136 104 N CA -0.329 52.723 53.050 0.003 0.000 0.953 104 N CB 0.343 38.840 38.487 0.016 0.000 1.251 104 N HN 0.655 nan 8.380 nan 0.000 0.502 105 V N 1.434 121.250 119.914 -0.163 0.000 2.720 105 V HA -0.131 3.988 4.120 -0.002 0.000 0.256 105 V C 1.441 177.307 176.094 -0.380 0.000 1.082 105 V CA 1.288 63.405 62.300 -0.305 0.000 1.101 105 V CB -0.814 30.767 31.823 -0.404 0.000 0.693 105 V HN 0.602 nan 8.190 nan 0.000 0.479 106 H N 0.819 119.823 119.070 -0.109 0.000 2.556 106 H HA 0.419 4.973 4.556 -0.002 0.000 0.268 106 H C 1.951 177.209 175.328 -0.116 0.000 0.996 106 H CA 1.058 57.032 56.048 -0.123 0.000 1.157 106 H CB 0.261 29.967 29.762 -0.093 0.000 1.355 106 H HN 0.625 nan 8.280 nan 0.000 0.597 107 A N 0.615 123.412 122.820 -0.039 0.000 2.430 107 A HA 0.206 4.525 4.320 -0.002 0.000 0.243 107 A C 1.215 178.736 177.584 -0.105 0.000 1.254 107 A CA -0.286 51.718 52.037 -0.055 0.000 0.914 107 A CB 0.407 19.383 19.000 -0.040 0.000 0.998 107 A HN 0.135 nan 8.150 nan 0.000 0.515 108 R N -0.272 120.130 120.500 -0.163 0.000 3.234 108 R HA 0.478 4.817 4.340 -0.002 0.000 0.223 108 R C -0.783 175.341 176.300 -0.293 0.000 1.644 108 R CA -0.969 55.001 56.100 -0.217 0.000 1.009 108 R CB 0.110 30.267 30.300 -0.239 0.000 1.959 108 R HN 0.199 nan 8.270 nan 0.000 0.534 109 E N 1.407 121.343 120.200 -0.440 0.000 2.415 109 E HA -0.097 4.252 4.350 -0.002 0.000 0.262 109 E C 0.540 176.796 176.600 -0.573 0.000 1.038 109 E CA 0.158 56.232 56.400 -0.545 0.000 0.921 109 E CB 0.579 29.749 29.700 -0.884 0.000 0.950 109 E HN 0.445 nan 8.360 nan 0.000 0.438 110 E N 2.118 122.126 120.200 -0.320 0.000 2.147 110 E HA -0.261 4.088 4.350 -0.002 0.000 0.199 110 E C 1.311 177.836 176.600 -0.125 0.000 1.005 110 E CA 1.796 58.098 56.400 -0.163 0.000 0.810 110 E CB -0.271 29.428 29.700 -0.002 0.000 0.736 110 E HN 0.676 nan 8.360 nan 0.000 0.460 111 F N -0.547 119.375 119.950 -0.046 0.000 2.365 111 F HA 0.105 4.631 4.527 -0.002 0.000 0.300 111 F C 1.786 177.402 175.800 -0.308 0.000 1.090 111 F CA 0.740 58.707 58.000 -0.055 0.000 1.408 111 F CB -0.510 38.450 39.000 -0.068 0.000 1.060 111 F HN -0.112 nan 8.300 nan 0.000 0.534 112 R N 0.684 120.742 120.500 -0.737 0.000 2.276 112 R HA 0.119 4.458 4.340 -0.002 0.000 0.203 112 R C 1.502 177.492 176.300 -0.517 0.000 1.017 112 R CA 0.419 55.991 56.100 -0.880 0.000 1.010 112 R CB -0.273 29.597 30.300 -0.717 0.000 0.900 112 R HN 0.370 nan 8.270 nan 0.000 0.469 113 R N 0.147 120.368 120.500 -0.464 0.000 2.317 113 R HA 0.096 4.435 4.340 -0.002 0.000 0.208 113 R C -0.128 175.797 176.300 -0.625 0.000 0.914 113 R CA 0.286 56.089 56.100 -0.496 0.000 1.060 113 R CB 0.239 30.289 30.300 -0.417 0.000 1.015 113 R HN 0.236 nan 8.270 nan 0.000 0.498 114 H N -0.501 118.564 119.070 -0.008 0.000 2.489 114 H HA 0.294 4.849 4.556 -0.002 0.000 0.343 114 H C -0.752 174.622 175.328 0.078 0.000 1.086 114 H CA -0.495 55.557 56.048 0.007 0.000 1.198 114 H CB 2.209 31.939 29.762 -0.053 0.000 1.490 114 H HN -0.131 nan 8.280 nan 0.000 0.504 115 S N 2.392 118.147 115.700 0.091 0.000 2.532 115 S HA 0.217 4.685 4.470 -0.002 0.000 0.299 115 S C 0.031 174.629 174.600 -0.005 0.000 1.105 115 S CA -0.570 57.664 58.200 0.056 0.000 1.018 115 S CB 0.569 63.818 63.200 0.082 0.000 1.021 115 S HN 0.473 nan 8.310 nan 0.000 0.483 116 Y N 3.727 124.075 120.300 0.081 0.000 2.616 116 Y HA 0.185 4.734 4.550 -0.002 0.000 0.296 116 Y C 1.506 177.434 175.900 0.048 0.000 1.154 116 Y CA 0.742 58.880 58.100 0.062 0.000 1.325 116 Y CB -0.055 38.434 38.460 0.047 0.000 1.007 116 Y HN 0.584 nan 8.280 nan 0.000 0.542 117 L N -2.519 118.804 121.223 0.166 0.000 2.357 117 L HA -0.033 4.306 4.340 -0.002 0.000 0.211 117 L C 2.286 179.204 176.870 0.079 0.000 1.075 117 L CA 0.324 55.230 54.840 0.111 0.000 0.830 117 L CB -0.432 41.677 42.059 0.084 0.000 0.996 117 L HN -0.076 nan 8.230 nan 0.000 0.467 118 S N 0.880 116.627 115.700 0.079 0.000 2.372 118 S HA -0.135 4.334 4.470 -0.002 0.000 0.227 118 S C -0.496 174.132 174.600 0.047 0.000 1.044 118 S CA 1.818 60.053 58.200 0.060 0.000 1.050 118 S CB -1.150 62.094 63.200 0.074 0.000 0.901 118 S HN 0.293 nan 8.310 nan 0.000 0.447 119 P HA 0.012 nan 4.420 nan 0.000 0.222 119 P C 1.195 178.520 177.300 0.042 0.000 1.147 119 P CA 0.803 63.932 63.100 0.049 0.000 0.790 119 P CB -0.212 31.524 31.700 0.061 0.000 0.780 120 I N -6.243 114.355 120.570 0.046 0.000 4.018 120 I HA 0.430 4.599 4.170 -0.002 0.000 0.337 120 I C 0.678 176.810 176.117 0.024 0.000 1.327 120 I CA -0.578 60.744 61.300 0.038 0.000 1.100 120 I CB -0.037 37.991 38.000 0.047 0.000 1.025 120 I HN -0.293 nan 8.210 nan 0.000 0.396 121 A N 1.240 124.069 122.820 0.015 0.000 2.351 121 A HA 0.420 4.739 4.320 -0.002 0.000 0.257 121 A C 1.301 178.869 177.584 -0.027 0.000 1.087 121 A CA 0.152 52.184 52.037 -0.009 0.000 0.798 121 A CB 0.336 19.323 19.000 -0.022 0.000 1.033 121 A HN 0.312 nan 8.150 nan 0.000 0.488 122 T N 1.057 115.583 114.554 -0.046 0.000 2.652 122 T HA 0.194 4.543 4.350 -0.002 0.000 0.267 122 T C 1.043 175.663 174.700 -0.133 0.000 1.039 122 T CA 1.815 63.870 62.100 -0.075 0.000 1.153 122 T CB -0.246 68.571 68.868 -0.086 0.000 0.863 122 T HN 1.224 nan 8.240 nan 0.000 0.428 123 G N -0.811 107.881 108.800 -0.180 0.000 2.663 123 G HA2 0.553 4.512 3.960 -0.002 0.000 0.299 123 G HA3 0.553 4.512 3.960 -0.002 0.000 0.299 123 G C -2.107 172.703 174.900 -0.150 0.000 1.372 123 G CA -0.599 44.392 45.100 -0.182 0.000 0.781 123 G HN 0.165 nan 8.290 nan 0.000 0.491 124 V N 0.401 120.243 119.914 -0.120 0.000 2.623 124 V HA 0.524 4.642 4.120 -0.002 0.000 0.304 124 V C -0.683 175.366 176.094 -0.075 0.000 1.054 124 V CA -0.455 61.798 62.300 -0.079 0.000 0.882 124 V CB 1.604 33.427 31.823 0.000 0.000 1.002 124 V HN 0.646 nan 8.190 nan 0.000 0.424 125 I N 5.401 125.912 120.570 -0.099 0.000 2.406 125 I HA 0.731 4.900 4.170 -0.002 0.000 0.290 125 I C -0.462 175.629 176.117 -0.044 0.000 0.999 125 I CA -0.914 60.340 61.300 -0.076 0.000 1.124 125 I CB 1.984 39.917 38.000 -0.111 0.000 1.289 125 I HN 0.556 nan 8.210 nan 0.000 0.441 126 V N 1.979 121.907 119.914 0.023 0.000 3.007 126 V HA 0.928 5.047 4.120 -0.002 0.000 0.311 126 V C 0.523 176.651 176.094 0.056 0.000 1.120 126 V CA 0.067 62.408 62.300 0.068 0.000 0.980 126 V CB 1.449 33.350 31.823 0.130 0.000 1.033 126 V HN 1.025 nan 8.190 nan 0.000 0.429 127 G N 2.186 111.023 108.800 0.062 0.000 2.184 127 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.264 127 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.264 127 G C 0.293 175.216 174.900 0.039 0.000 0.975 127 G CA 0.526 45.656 45.100 0.049 0.000 0.642 127 G HN 1.185 nan 8.290 nan 0.000 0.536 128 L N 0.697 121.938 121.223 0.031 0.000 2.653 128 L HA 0.446 4.785 4.340 -0.002 0.000 0.231 128 L C 1.838 178.735 176.870 0.045 0.000 1.153 128 L CA 0.233 55.089 54.840 0.028 0.000 0.933 128 L CB -0.549 41.518 42.059 0.013 0.000 1.175 128 L HN 0.900 nan 8.230 nan 0.000 0.473 129 G N 0.850 109.690 108.800 0.066 0.000 2.601 129 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.261 129 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.261 129 G C 0.565 175.544 174.900 0.132 0.000 1.289 129 G CA 0.077 45.239 45.100 0.104 0.000 0.920 129 G HN 0.045 nan 8.290 nan 0.000 0.571 130 I N 0.622 121.293 120.570 0.169 0.000 2.236 130 I HA -0.208 3.961 4.170 -0.002 0.000 0.249 130 I C 2.925 179.176 176.117 0.223 0.000 1.102 130 I CA 2.750 64.192 61.300 0.236 0.000 1.365 130 I CB -0.345 37.726 38.000 0.118 0.000 1.051 130 I HN 0.657 nan 8.210 nan 0.000 0.420 131 Q N -0.059 119.813 119.800 0.120 0.000 2.234 131 Q HA -0.210 4.129 4.340 -0.002 0.000 0.206 131 Q C 2.272 178.319 176.000 0.077 0.000 0.980 131 Q CA 1.383 57.239 55.803 0.088 0.000 0.869 131 Q CB -0.421 28.349 28.738 0.054 0.000 0.912 131 Q HN 0.663 nan 8.270 nan 0.000 0.436 132 G N -0.020 108.805 108.800 0.042 0.000 2.556 132 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.220 132 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.220 132 G C 0.850 175.703 174.900 -0.077 0.000 1.156 132 G CA 1.349 46.412 45.100 -0.062 0.000 0.766 132 G HN 0.441 nan 8.290 nan 0.000 0.583 133 Y N 0.604 120.892 120.300 -0.020 0.000 2.128 133 Y HA -0.040 4.509 4.550 -0.003 0.000 0.284 133 Y C 2.898 178.789 175.900 -0.016 0.000 1.154 133 Y CA 1.065 59.148 58.100 -0.028 0.000 1.149 133 Y CB -0.414 38.022 38.460 -0.040 0.000 0.976 133 Y HN 0.078 nan 8.280 nan 0.000 0.505 134 L N -0.623 120.700 121.223 0.167 0.000 2.083 134 L HA -0.232 4.107 4.340 -0.002 0.000 0.209 134 L C 2.146 179.058 176.870 0.070 0.000 1.083 134 L CA 1.249 56.143 54.840 0.091 0.000 0.752 134 L CB -0.760 41.339 42.059 0.066 0.000 0.899 134 L HN 0.304 nan 8.230 nan 0.000 0.433 135 L N -0.370 120.887 121.223 0.058 0.000 2.156 135 L HA -0.098 4.241 4.340 -0.002 0.000 0.208 135 L C 2.881 179.791 176.870 0.066 0.000 1.095 135 L CA 0.850 55.721 54.840 0.051 0.000 0.770 135 L CB -0.695 41.382 42.059 0.029 0.000 0.914 135 L HN 0.194 nan 8.230 nan 0.000 0.439 136 A N 0.244 123.089 122.820 0.042 0.000 1.930 136 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 136 A C 2.285 179.936 177.584 0.112 0.000 1.175 136 A CA 1.269 53.335 52.037 0.048 0.000 0.627 136 A CB -0.613 18.377 19.000 -0.018 0.000 0.815 136 A HN 0.330 nan 8.150 nan 0.000 0.443 137 L N -1.198 120.079 121.223 0.091 0.000 2.042 137 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 137 L C 2.836 179.755 176.870 0.083 0.000 1.076 137 L CA 1.861 56.749 54.840 0.080 0.000 0.749 137 L CB -0.390 41.705 42.059 0.059 0.000 0.893 137 L HN 0.447 nan 8.230 nan 0.000 0.432 138 R N -1.007 119.545 120.500 0.087 0.000 2.081 138 R HA -0.242 4.097 4.340 -0.002 0.000 0.235 138 R C 2.441 178.802 176.300 0.102 0.000 1.131 138 R CA 1.631 57.777 56.100 0.077 0.000 0.960 138 R CB -0.433 29.909 30.300 0.071 0.000 0.856 138 R HN 0.279 nan 8.270 nan 0.000 0.436 139 Y N 1.179 121.497 120.300 0.030 0.000 2.081 139 Y HA -0.260 4.289 4.550 -0.001 0.000 0.280 139 Y C 1.798 177.736 175.900 0.063 0.000 1.163 139 Y CA 1.973 60.094 58.100 0.034 0.000 1.135 139 Y CB -0.319 38.112 38.460 -0.048 0.000 0.970 139 Y HN 0.038 nan 8.280 nan 0.000 0.498 140 L N -0.234 121.043 121.223 0.090 0.000 2.083 140 L HA -0.215 4.124 4.340 -0.002 0.000 0.209 140 L C 2.822 179.674 176.870 -0.030 0.000 1.083 140 L CA 1.079 55.927 54.840 0.014 0.000 0.752 140 L CB -1.062 41.052 42.059 0.091 0.000 0.899 140 L HN 0.365 nan 8.230 nan 0.000 0.433 141 A N 0.038 122.854 122.820 -0.006 0.000 1.940 141 A HA -0.224 4.095 4.320 -0.002 0.000 0.219 141 A C 2.044 179.603 177.584 -0.041 0.000 1.176 141 A CA 1.783 53.812 52.037 -0.014 0.000 0.631 141 A CB -0.370 18.631 19.000 0.001 0.000 0.814 141 A HN 0.427 nan 8.150 nan 0.000 0.446 142 E N -1.135 119.031 120.200 -0.056 0.000 2.479 142 E HA 0.103 4.452 4.350 -0.002 0.000 0.193 142 E C 0.215 176.684 176.600 -0.219 0.000 1.049 142 E CA -0.054 56.286 56.400 -0.099 0.000 0.870 142 E CB 0.100 29.760 29.700 -0.065 0.000 0.944 142 E HN 0.710 nan 8.360 nan 0.000 0.492 143 H N 0.000 118.888 119.070 -0.303 0.000 2.539 143 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 143 H CA 0.000 55.880 56.048 -0.280 0.000 1.023 143 H CB 0.000 29.462 29.762 -0.501 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496