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 1rq4_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHXDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.118 176.094 0.041 0.000 1.182 1 V CA 0.000 62.306 62.300 0.010 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 2 H N 3.485 122.534 119.070 -0.035 0.000 3.444 2 H HA 0.255 4.812 4.556 0.002 0.000 0.224 2 H C -1.001 174.304 175.328 -0.039 0.000 1.034 2 H CA 0.359 56.387 56.048 -0.034 0.000 1.416 2 H CB 0.118 29.866 29.762 -0.025 0.000 1.591 2 H HN 0.450 nan 8.280 nan 0.000 0.522 3 L N 4.419 125.515 121.223 -0.211 0.000 2.317 3 L HA 0.176 4.518 4.340 0.002 0.000 0.281 3 L C 0.693 177.382 176.870 -0.302 0.000 1.024 3 L CA -0.654 54.034 54.840 -0.254 0.000 0.810 3 L CB 1.927 43.891 42.059 -0.159 0.000 1.240 3 L HN 0.475 nan 8.230 nan 0.000 0.427 4 T N 3.742 118.119 114.554 -0.294 0.000 2.918 4 T HA 0.091 4.442 4.350 0.002 0.000 0.302 4 T C -1.723 172.898 174.700 -0.130 0.000 1.045 4 T CA -0.860 61.116 62.100 -0.207 0.000 1.114 4 T CB 1.190 69.959 68.868 -0.166 0.000 0.965 4 T HN 0.422 nan 8.240 nan 0.000 0.540 5 P HA -0.122 nan 4.420 nan 0.000 0.218 5 P C 1.514 178.774 177.300 -0.066 0.000 1.148 5 P CA 0.822 63.881 63.100 -0.069 0.000 0.822 5 P CB 0.151 31.822 31.700 -0.047 0.000 0.784 6 E N 0.105 120.266 120.200 -0.065 0.000 2.216 6 E HA -0.130 4.221 4.350 0.002 0.000 0.192 6 E C 1.576 178.133 176.600 -0.071 0.000 0.988 6 E CA 0.921 57.287 56.400 -0.057 0.000 0.834 6 E CB -0.686 28.986 29.700 -0.046 0.000 0.772 6 E HN 0.379 nan 8.360 nan 0.000 0.479 7 E N 1.668 121.811 120.200 -0.094 0.000 2.028 7 E HA -0.079 4.273 4.350 0.002 0.000 0.190 7 E C 2.065 178.588 176.600 -0.129 0.000 0.984 7 E CA 0.681 57.013 56.400 -0.114 0.000 0.800 7 E CB -0.024 29.595 29.700 -0.136 0.000 0.758 7 E HN 0.191 nan 8.360 nan 0.000 0.448 8 K N 0.644 120.969 120.400 -0.126 0.000 2.127 8 K HA -0.188 4.133 4.320 0.002 0.000 0.208 8 K C 2.386 178.926 176.600 -0.100 0.000 1.047 8 K CA 1.398 57.610 56.287 -0.124 0.000 0.927 8 K CB -0.235 32.203 32.500 -0.103 0.000 0.716 8 K HN -0.037 nan 8.250 nan 0.000 0.450 9 S N 0.255 115.911 115.700 -0.075 0.000 2.362 9 S HA -0.051 4.420 4.470 0.002 0.000 0.221 9 S C 2.082 176.662 174.600 -0.033 0.000 1.032 9 S CA 0.951 59.123 58.200 -0.046 0.000 0.973 9 S CB -0.135 63.044 63.200 -0.036 0.000 0.849 9 S HN 0.366 nan 8.310 nan 0.000 0.465 10 A N 0.942 123.735 122.820 -0.045 0.000 1.940 10 A HA -0.046 4.275 4.320 0.002 0.000 0.219 10 A C 2.298 179.886 177.584 0.005 0.000 1.176 10 A CA 1.938 53.962 52.037 -0.021 0.000 0.631 10 A CB -1.047 17.932 19.000 -0.036 0.000 0.814 10 A HN 0.458 nan 8.150 nan 0.000 0.446 11 V N -0.729 119.118 119.914 -0.112 0.000 2.270 11 V HA -0.200 3.922 4.120 0.002 0.000 0.245 11 V C 2.755 178.880 176.094 0.051 0.000 1.043 11 V CA 2.446 64.602 62.300 -0.240 0.000 1.014 11 V CB -1.189 30.335 31.823 -0.499 0.000 0.645 11 V HN 0.599 nan 8.190 nan 0.000 0.447 12 T N 0.461 115.027 114.554 0.020 0.000 2.674 12 T HA -0.182 4.169 4.350 0.002 0.000 0.265 12 T C 2.085 176.875 174.700 0.150 0.000 1.039 12 T CA 1.733 63.892 62.100 0.097 0.000 1.150 12 T CB -0.520 68.364 68.868 0.027 0.000 0.864 12 T HN 0.556 nan 8.240 nan 0.000 0.427 13 A N 0.977 123.850 122.820 0.088 0.000 1.892 13 A HA -0.095 4.227 4.320 0.002 0.000 0.218 13 A C 2.271 179.903 177.584 0.080 0.000 1.188 13 A CA 1.617 53.696 52.037 0.071 0.000 0.631 13 A CB -0.906 18.115 19.000 0.034 0.000 0.822 13 A HN 0.425 nan 8.150 nan 0.000 0.447 14 L N -1.634 119.656 121.223 0.112 0.000 2.109 14 L HA -0.065 4.276 4.340 0.002 0.000 0.207 14 L C 2.307 179.242 176.870 0.109 0.000 1.086 14 L CA 1.385 56.224 54.840 -0.002 0.000 0.760 14 L CB -0.365 41.700 42.059 0.010 0.000 0.910 14 L HN 0.702 nan 8.230 nan 0.000 0.437 15 W N 0.332 121.714 121.300 0.137 0.000 2.363 15 W HA -0.165 4.496 4.660 0.002 0.000 0.296 15 W C 1.923 178.519 176.519 0.128 0.000 1.212 15 W CA 1.227 58.683 57.345 0.185 0.000 1.260 15 W CB -0.325 29.270 29.460 0.225 0.000 1.131 15 W HN 0.363 nan 8.180 nan 0.000 0.530 16 G N 0.828 109.740 108.800 0.187 0.000 2.532 16 G HA2 -0.306 3.655 3.960 0.002 0.000 0.222 16 G HA3 -0.306 3.655 3.960 0.002 0.000 0.222 16 G C 1.404 176.307 174.900 0.005 0.000 1.102 16 G CA 0.898 46.046 45.100 0.080 0.000 0.742 16 G HN 0.313 nan 8.290 nan 0.000 0.577 17 K N -0.322 120.085 120.400 0.012 0.000 2.373 17 K HA 0.271 4.592 4.320 0.002 0.000 0.202 17 K C -0.058 176.610 176.600 0.113 0.000 1.025 17 K CA -0.354 55.984 56.287 0.084 0.000 1.115 17 K CB 1.386 33.999 32.500 0.188 0.000 0.858 17 K HN 0.110 nan 8.250 nan 0.000 0.525 18 V N 2.797 122.648 119.914 -0.105 0.000 2.614 18 V HA 0.004 4.125 4.120 0.002 0.000 0.291 18 V C 0.303 176.211 176.094 -0.310 0.000 1.049 18 V CA -0.707 61.437 62.300 -0.260 0.000 1.038 18 V CB 0.864 32.212 31.823 -0.793 0.000 0.980 18 V HN 0.267 nan 8.190 nan 0.000 0.481 19 N N 4.489 123.022 118.700 -0.278 0.000 2.439 19 N HA 0.116 4.858 4.740 0.002 0.000 0.243 19 N C 0.717 176.072 175.510 -0.258 0.000 1.088 19 N CA 0.005 52.923 53.050 -0.221 0.000 0.940 19 N CB 1.569 39.955 38.487 -0.169 0.000 1.180 19 N HN 0.385 nan 8.380 nan 0.000 0.505 20 V N 3.503 123.286 119.914 -0.218 0.000 2.343 20 V HA -0.257 3.865 4.120 0.002 0.000 0.247 20 V C 1.309 177.334 176.094 -0.115 0.000 1.051 20 V CA 1.856 64.058 62.300 -0.164 0.000 1.036 20 V CB -0.442 31.340 31.823 -0.067 0.000 0.654 20 V HN 0.588 nan 8.190 nan 0.000 0.451 21 D N 0.076 120.422 120.400 -0.091 0.000 2.087 21 D HA -0.185 4.456 4.640 0.002 0.000 0.192 21 D C 2.163 178.409 176.300 -0.090 0.000 0.993 21 D CA 1.691 55.649 54.000 -0.070 0.000 0.828 21 D CB -0.290 40.477 40.800 -0.053 0.000 0.968 21 D HN 0.569 nan 8.370 nan 0.000 0.448 22 E N 0.300 120.433 120.200 -0.113 0.000 2.017 22 E HA -0.128 4.223 4.350 0.002 0.000 0.193 22 E C 2.353 178.852 176.600 -0.168 0.000 0.997 22 E CA 0.887 57.219 56.400 -0.114 0.000 0.804 22 E CB -0.216 29.431 29.700 -0.088 0.000 0.757 22 E HN 0.046 nan 8.360 nan 0.000 0.448 23 V N 1.228 120.970 119.914 -0.285 0.000 2.332 23 V HA -0.248 3.873 4.120 0.002 0.000 0.248 23 V C 2.351 178.334 176.094 -0.185 0.000 1.055 23 V CA 2.100 64.200 62.300 -0.333 0.000 1.038 23 V CB -1.075 30.498 31.823 -0.416 0.000 0.651 23 V HN 0.463 nan 8.190 nan 0.000 0.450 24 G N -0.220 108.501 108.800 -0.131 0.000 2.421 24 G HA2 -0.150 3.812 3.960 0.002 0.000 0.216 24 G HA3 -0.150 3.812 3.960 0.002 0.000 0.216 24 G C 1.617 176.474 174.900 -0.073 0.000 1.171 24 G CA 0.913 45.965 45.100 -0.080 0.000 0.775 24 G HN 0.591 nan 8.290 nan 0.000 0.543 25 G N 0.374 109.132 108.800 -0.071 0.000 2.408 25 G HA2 -0.135 3.827 3.960 0.002 0.000 0.217 25 G HA3 -0.135 3.827 3.960 0.002 0.000 0.217 25 G C 1.545 176.404 174.900 -0.067 0.000 1.150 25 G CA 1.191 46.257 45.100 -0.058 0.000 0.776 25 G HN 0.552 nan 8.290 nan 0.000 0.542 26 E N 0.483 120.634 120.200 -0.083 0.000 2.072 26 E HA 0.024 4.376 4.350 0.002 0.000 0.191 26 E C 2.710 179.259 176.600 -0.085 0.000 0.985 26 E CA 1.107 57.455 56.400 -0.087 0.000 0.801 26 E CB -0.282 29.367 29.700 -0.085 0.000 0.750 26 E HN 0.301 nan 8.360 nan 0.000 0.452 27 A N 0.947 123.714 122.820 -0.088 0.000 1.858 27 A HA -0.168 4.154 4.320 0.002 0.000 0.216 27 A C 2.179 179.735 177.584 -0.047 0.000 1.190 27 A CA 1.455 53.449 52.037 -0.071 0.000 0.617 27 A CB -0.823 18.126 19.000 -0.085 0.000 0.827 27 A HN 0.394 nan 8.150 nan 0.000 0.443 28 L N 0.016 121.209 121.223 -0.049 0.000 2.046 28 L HA -0.013 4.328 4.340 0.002 0.000 0.208 28 L C 2.480 179.308 176.870 -0.069 0.000 1.077 28 L CA 2.242 57.053 54.840 -0.048 0.000 0.747 28 L CB -0.974 41.053 42.059 -0.054 0.000 0.896 28 L HN 0.333 nan 8.230 nan 0.000 0.432 29 G N -1.019 107.740 108.800 -0.068 0.000 2.442 29 G HA2 -0.265 3.696 3.960 0.002 0.000 0.219 29 G HA3 -0.265 3.696 3.960 0.002 0.000 0.219 29 G C 1.773 176.632 174.900 -0.069 0.000 1.141 29 G CA 0.757 45.815 45.100 -0.068 0.000 0.763 29 G HN 0.370 nan 8.290 nan 0.000 0.554 30 R N -0.679 119.780 120.500 -0.068 0.000 2.115 30 R HA 0.091 4.433 4.340 0.002 0.000 0.226 30 R C 2.475 178.728 176.300 -0.078 0.000 1.100 30 R CA 0.789 56.840 56.100 -0.080 0.000 0.980 30 R CB -0.393 29.862 30.300 -0.075 0.000 0.875 30 R HN 0.394 nan 8.270 nan 0.000 0.445 31 L N 1.126 122.337 121.223 -0.021 0.000 2.042 31 L HA -0.158 4.184 4.340 0.002 0.000 0.210 31 L C 1.836 178.702 176.870 -0.007 0.000 1.076 31 L CA 1.706 56.576 54.840 0.051 0.000 0.749 31 L CB -0.186 41.921 42.059 0.079 0.000 0.893 31 L HN 0.112 nan 8.230 nan 0.000 0.432 32 L N -1.853 119.348 121.223 -0.036 0.000 2.217 32 L HA -0.102 4.239 4.340 0.002 0.000 0.211 32 L C 2.204 179.027 176.870 -0.078 0.000 1.107 32 L CA 0.395 55.212 54.840 -0.039 0.000 0.783 32 L CB -0.448 41.590 42.059 -0.035 0.000 0.919 32 L HN 0.133 nan 8.230 nan 0.000 0.442 33 V N -1.241 118.609 119.914 -0.106 0.000 2.426 33 V HA -0.106 4.015 4.120 0.002 0.000 0.242 33 V C 2.268 178.244 176.094 -0.197 0.000 1.036 33 V CA 0.912 63.142 62.300 -0.117 0.000 1.044 33 V CB 0.352 32.115 31.823 -0.100 0.000 0.688 33 V HN 0.142 nan 8.190 nan 0.000 0.462 34 V N -1.267 118.455 119.914 -0.321 0.000 2.548 34 V HA -0.111 4.010 4.120 0.002 0.000 0.249 34 V C 0.725 176.334 176.094 -0.809 0.000 1.055 34 V CA 1.304 63.251 62.300 -0.588 0.000 1.065 34 V CB -0.657 30.680 31.823 -0.810 0.000 0.681 34 V HN 0.613 nan 8.190 nan 0.000 0.462 35 Y N -0.703 119.375 120.300 -0.371 0.000 2.748 35 Y HA 0.414 4.965 4.550 0.002 0.000 0.359 35 Y C -1.928 173.494 175.900 -0.797 0.000 1.030 35 Y CA -3.126 54.434 58.100 -0.899 0.000 1.169 35 Y CB 0.407 38.254 38.460 -1.023 0.000 1.127 35 Y HN 0.151 nan 8.280 nan 0.000 0.644 36 P HA -0.187 nan 4.420 nan 0.000 0.219 36 P C 1.262 178.590 177.300 0.046 0.000 1.146 36 P CA 1.662 64.734 63.100 -0.047 0.000 0.808 36 P CB -0.062 31.684 31.700 0.078 0.000 0.779 37 W N 0.120 121.483 121.300 0.105 0.000 2.421 37 W HA -0.111 4.550 4.660 0.002 0.000 0.270 37 W C 1.555 178.117 176.519 0.071 0.000 1.233 37 W CA 1.436 58.817 57.345 0.060 0.000 1.226 37 W CB -2.543 26.945 29.460 0.046 0.000 1.121 37 W HN -0.078 nan 8.180 nan 0.000 0.579 38 T N -1.278 113.229 114.554 -0.078 0.000 2.929 38 T HA -0.234 4.117 4.350 0.002 0.000 0.271 38 T C 1.501 176.350 174.700 0.248 0.000 1.085 38 T CA 1.593 63.783 62.100 0.149 0.000 1.125 38 T CB -0.672 68.259 68.868 0.105 0.000 0.874 38 T HN 0.456 nan 8.240 nan 0.000 0.494 39 Q N 1.068 120.959 119.800 0.152 0.000 2.443 39 Q HA -0.120 4.221 4.340 0.002 0.000 0.213 39 Q C 2.513 178.536 176.000 0.039 0.000 0.982 39 Q CA 1.085 56.992 55.803 0.173 0.000 0.894 39 Q CB -0.374 28.425 28.738 0.102 0.000 0.947 39 Q HN 0.756 nan 8.270 nan 0.000 0.480 40 R N -0.107 120.315 120.500 -0.131 0.000 2.159 40 R HA -0.147 4.194 4.340 0.002 0.000 0.237 40 R C 0.969 176.973 176.300 -0.494 0.000 1.131 40 R CA 1.448 57.336 56.100 -0.353 0.000 0.982 40 R CB -0.313 29.674 30.300 -0.522 0.000 0.868 40 R HN 0.204 nan 8.270 nan 0.000 0.453 41 F N -0.275 119.507 119.950 -0.281 0.000 2.754 41 F HA 0.225 4.753 4.527 0.002 0.000 0.297 41 F C 0.537 175.832 175.800 -0.843 0.000 1.122 41 F CA 0.094 57.743 58.000 -0.585 0.000 1.400 41 F CB 0.296 38.805 39.000 -0.818 0.000 1.117 41 F HN -0.114 nan 8.300 nan 0.000 0.587 42 F N -0.458 119.413 119.950 -0.133 0.000 2.855 42 F HA 0.280 4.808 4.527 0.002 0.000 0.317 42 F C 1.445 177.110 175.800 -0.225 0.000 1.169 42 F CA -0.666 57.075 58.000 -0.432 0.000 1.299 42 F CB -0.364 38.268 39.000 -0.613 0.000 0.962 42 F HN -0.209 nan 8.300 nan 0.000 0.506 43 E N 0.350 120.547 120.200 -0.005 0.000 2.130 43 E HA -0.175 4.176 4.350 0.002 0.000 0.196 43 E C 2.016 178.682 176.600 0.109 0.000 0.998 43 E CA 1.677 58.103 56.400 0.043 0.000 0.806 43 E CB -0.397 29.306 29.700 0.006 0.000 0.738 43 E HN 0.353 nan 8.360 nan 0.000 0.459 44 S N 0.396 116.181 115.700 0.142 0.000 2.547 44 S HA -0.043 4.429 4.470 0.002 0.000 0.235 44 S C 1.550 176.379 174.600 0.382 0.000 0.980 44 S CA 0.280 58.614 58.200 0.224 0.000 0.941 44 S CB -0.265 63.066 63.200 0.218 0.000 0.763 44 S HN 0.078 nan 8.310 nan 0.000 0.532 45 F N 2.368 122.370 119.950 0.087 0.000 2.456 45 F HA 0.337 4.865 4.527 0.002 0.000 0.298 45 F C 1.875 177.697 175.800 0.037 0.000 1.104 45 F CA -0.027 58.011 58.000 0.062 0.000 1.435 45 F CB -0.917 38.124 39.000 0.068 0.000 1.078 45 F HN 0.438 nan 8.300 nan 0.000 0.546 46 G N -0.454 108.479 108.800 0.222 0.000 2.255 46 G HA2 -0.132 3.830 3.960 0.002 0.000 0.216 46 G HA3 -0.132 3.830 3.960 0.002 0.000 0.216 46 G C -1.315 173.643 174.900 0.097 0.000 1.307 46 G CA -0.515 44.657 45.100 0.120 0.000 1.162 46 G HN 0.082 nan 8.290 nan 0.000 0.494 47 D N 0.626 121.065 120.400 0.065 0.000 2.383 47 D HA 0.513 5.154 4.640 0.002 0.000 0.252 47 D C 0.999 177.331 176.300 0.053 0.000 1.166 47 D CA 0.186 54.216 54.000 0.049 0.000 0.879 47 D CB 0.515 41.334 40.800 0.032 0.000 1.164 47 D HN 0.528 nan 8.370 nan 0.000 0.462 48 L N 2.758 124.011 121.223 0.049 0.000 3.510 48 L HA 0.090 4.432 4.340 0.002 0.000 0.324 48 L C 1.709 178.597 176.870 0.029 0.000 1.307 48 L CA -0.202 54.664 54.840 0.042 0.000 1.011 48 L CB 0.221 42.316 42.059 0.059 0.000 1.422 48 L HN 0.356 nan 8.230 nan 0.000 0.617 49 S N -1.236 114.479 115.700 0.025 0.000 2.399 49 S HA -0.064 4.408 4.470 0.002 0.000 0.231 49 S C 1.116 175.723 174.600 0.012 0.000 1.022 49 S CA 1.162 59.374 58.200 0.020 0.000 0.983 49 S CB -0.511 62.700 63.200 0.017 0.000 0.803 49 S HN 0.539 nan 8.310 nan 0.000 0.480 50 T N -2.383 112.175 114.554 0.007 0.000 2.916 50 T HA 0.585 4.937 4.350 0.002 0.000 0.292 50 T C -2.690 172.005 174.700 -0.008 0.000 1.064 50 T CA -2.017 60.083 62.100 -0.001 0.000 1.011 50 T CB 1.653 70.520 68.868 -0.002 0.000 1.152 50 T HN -0.196 nan 8.240 nan 0.000 0.510 51 P HA -0.023 nan 4.420 nan 0.000 0.215 51 P C 0.576 177.861 177.300 -0.025 0.000 1.153 51 P CA 1.233 64.317 63.100 -0.027 0.000 0.853 51 P CB -0.085 31.596 31.700 -0.032 0.000 0.788 52 D N -0.374 120.014 120.400 -0.020 0.000 2.097 52 D HA -0.125 4.516 4.640 0.002 0.000 0.197 52 D C 2.092 178.383 176.300 -0.015 0.000 0.984 52 D CA 1.438 55.426 54.000 -0.020 0.000 0.826 52 D CB -0.862 39.928 40.800 -0.017 0.000 0.973 52 D HN 0.036 nan 8.370 nan 0.000 0.460 53 A N 0.649 123.464 122.820 -0.008 0.000 1.865 53 A HA -0.189 4.132 4.320 0.002 0.000 0.217 53 A C 2.414 179.997 177.584 -0.001 0.000 1.191 53 A CA 1.441 53.478 52.037 -0.001 0.000 0.623 53 A CB -1.041 17.963 19.000 0.007 0.000 0.826 53 A HN 0.147 nan 8.150 nan 0.000 0.444 54 V N 0.005 119.917 119.914 -0.003 0.000 2.287 54 V HA -0.305 3.816 4.120 0.002 0.000 0.248 54 V C 2.611 178.695 176.094 -0.018 0.000 1.053 54 V CA 2.132 64.429 62.300 -0.005 0.000 1.027 54 V CB -0.685 31.128 31.823 -0.016 0.000 0.646 54 V HN 0.530 nan 8.190 nan 0.000 0.447 55 M N 0.266 119.849 119.600 -0.028 0.000 2.476 55 M HA 0.036 4.517 4.480 0.002 0.000 0.262 55 M C 2.016 178.296 176.300 -0.033 0.000 1.079 55 M CA 1.554 56.832 55.300 -0.038 0.000 1.104 55 M CB -1.442 31.130 32.600 -0.046 0.000 1.409 55 M HN 0.443 nan 8.290 nan 0.000 0.467 56 G N -0.256 108.529 108.800 -0.025 0.000 2.887 56 G HA2 -0.063 3.898 3.960 0.002 0.000 0.211 56 G HA3 -0.063 3.898 3.960 0.002 0.000 0.211 56 G C 0.665 175.551 174.900 -0.023 0.000 1.152 56 G CA -0.289 44.796 45.100 -0.024 0.000 0.769 56 G HN 0.401 nan 8.290 nan 0.000 0.541 57 N N 1.837 120.528 118.700 -0.016 0.000 2.429 57 N HA 0.055 4.797 4.740 0.002 0.000 0.271 57 N C -1.142 174.343 175.510 -0.040 0.000 1.272 57 N CA -1.165 51.875 53.050 -0.016 0.000 0.921 57 N CB 1.870 40.366 38.487 0.015 0.000 1.128 57 N HN 0.033 nan 8.380 nan 0.000 0.481 58 P HA -0.115 nan 4.420 nan 0.000 0.222 58 P C 0.712 177.942 177.300 -0.116 0.000 1.147 58 P CA 1.107 64.165 63.100 -0.070 0.000 0.790 58 P CB 0.464 32.126 31.700 -0.062 0.000 0.780 59 K N -0.359 119.924 120.400 -0.194 0.000 2.228 59 K HA 0.008 4.329 4.320 0.002 0.000 0.202 59 K C 2.055 178.447 176.600 -0.346 0.000 1.051 59 K CA 0.643 56.685 56.287 -0.408 0.000 0.960 59 K CB -0.317 31.726 32.500 -0.761 0.000 0.743 59 K HN 0.023 nan 8.250 nan 0.000 0.458 60 V N 1.765 121.615 119.914 -0.107 0.000 2.358 60 V HA -0.237 3.884 4.120 0.002 0.000 0.246 60 V C 2.043 178.154 176.094 0.028 0.000 1.047 60 V CA 1.685 64.025 62.300 0.067 0.000 1.035 60 V CB -0.287 31.564 31.823 0.047 0.000 0.658 60 V HN 0.275 nan 8.190 nan 0.000 0.452 61 K N 0.242 120.631 120.400 -0.019 0.000 2.026 61 K HA -0.127 4.194 4.320 0.002 0.000 0.208 61 K C 2.285 178.879 176.600 -0.010 0.000 1.048 61 K CA 1.557 57.831 56.287 -0.023 0.000 0.929 61 K CB -0.432 32.047 32.500 -0.036 0.000 0.713 61 K HN 0.464 nan 8.250 nan 0.000 0.439 62 A N 0.585 123.395 122.820 -0.016 0.000 1.930 62 A HA -0.195 4.126 4.320 0.002 0.000 0.217 62 A C 1.891 179.518 177.584 0.071 0.000 1.175 62 A CA 1.614 53.654 52.037 0.004 0.000 0.627 62 A CB -0.629 18.355 19.000 -0.026 0.000 0.815 62 A HN 0.318 nan 8.150 nan 0.000 0.443 63 H N -0.343 118.728 119.070 0.001 0.000 2.428 63 H HA 0.053 4.611 4.556 0.002 0.000 0.296 63 H C 2.176 177.558 175.328 0.090 0.000 1.062 63 H CA 1.270 57.380 56.048 0.103 0.000 1.350 63 H CB -0.466 29.462 29.762 0.278 0.000 1.403 63 H HN 0.354 nan 8.280 nan 0.000 0.533 64 G N 0.358 109.168 108.800 0.017 0.000 2.440 64 G HA2 -0.328 3.633 3.960 0.002 0.000 0.218 64 G HA3 -0.328 3.633 3.960 0.002 0.000 0.218 64 G C 1.707 176.578 174.900 -0.049 0.000 1.154 64 G CA 0.853 45.928 45.100 -0.041 0.000 0.767 64 G HN 0.424 nan 8.290 nan 0.000 0.552 65 K N 0.466 120.850 120.400 -0.027 0.000 2.147 65 K HA -0.066 4.255 4.320 0.002 0.000 0.205 65 K C 2.374 178.980 176.600 0.011 0.000 1.049 65 K CA 1.504 57.787 56.287 -0.006 0.000 0.936 65 K CB -0.126 32.373 32.500 -0.001 0.000 0.722 65 K HN 0.319 nan 8.250 nan 0.000 0.446 66 K N 0.094 120.481 120.400 -0.021 0.000 2.076 66 K HA -0.047 4.274 4.320 0.002 0.000 0.204 66 K C 1.795 178.388 176.600 -0.010 0.000 1.051 66 K CA 0.883 57.169 56.287 -0.003 0.000 0.949 66 K CB 0.140 32.642 32.500 0.004 0.000 0.726 66 K HN -0.051 nan 8.250 nan 0.000 0.443 67 V N 1.325 121.172 119.914 -0.112 0.000 2.255 67 V HA -0.251 3.871 4.120 0.002 0.000 0.247 67 V C 2.209 178.363 176.094 0.100 0.000 1.051 67 V CA 1.578 63.858 62.300 -0.032 0.000 1.018 67 V CB -0.415 31.356 31.823 -0.086 0.000 0.641 67 V HN 0.280 nan 8.190 nan 0.000 0.445 68 L N 0.807 122.089 121.223 0.097 0.000 2.191 68 L HA -0.031 4.311 4.340 0.002 0.000 0.212 68 L C 2.405 179.473 176.870 0.330 0.000 1.103 68 L CA 1.936 56.908 54.840 0.220 0.000 0.769 68 L CB -1.156 41.001 42.059 0.162 0.000 0.908 68 L HN 0.356 nan 8.230 nan 0.000 0.438 69 G N -1.205 107.727 108.800 0.219 0.000 2.433 69 G HA2 -0.289 3.673 3.960 0.002 0.000 0.216 69 G HA3 -0.289 3.673 3.960 0.002 0.000 0.216 69 G C 1.701 176.743 174.900 0.237 0.000 1.186 69 G CA 0.754 45.984 45.100 0.217 0.000 0.779 69 G HN 0.498 nan 8.290 nan 0.000 0.543 70 A N 0.140 123.100 122.820 0.233 0.000 1.940 70 A HA 0.020 4.341 4.320 0.002 0.000 0.219 70 A C 2.184 180.002 177.584 0.391 0.000 1.176 70 A CA 1.657 53.869 52.037 0.292 0.000 0.631 70 A CB -0.545 18.647 19.000 0.320 0.000 0.814 70 A HN 0.394 nan 8.150 nan 0.000 0.446 71 F N 1.038 121.110 119.950 0.204 0.000 2.075 71 F HA -0.159 4.369 4.527 0.002 0.000 0.297 71 F C 2.675 178.497 175.800 0.037 0.000 1.113 71 F CA 1.941 60.024 58.000 0.139 0.000 1.218 71 F CB -0.453 38.574 39.000 0.045 0.000 0.984 71 F HN 0.203 nan 8.300 nan 0.000 0.472 72 S N 0.305 116.196 115.700 0.317 0.000 2.372 72 S HA -0.270 4.201 4.470 0.002 0.000 0.227 72 S C 1.595 176.219 174.600 0.040 0.000 1.044 72 S CA 1.739 60.053 58.200 0.191 0.000 1.050 72 S CB -0.597 62.886 63.200 0.472 0.000 0.901 72 S HN 0.469 nan 8.310 nan 0.000 0.447 73 D N 0.776 121.219 120.400 0.071 0.000 2.149 73 D HA -0.047 4.594 4.640 0.002 0.000 0.198 73 D C 2.113 178.398 176.300 -0.025 0.000 0.990 73 D CA 1.196 55.215 54.000 0.031 0.000 0.839 73 D CB -0.858 39.924 40.800 -0.030 0.000 0.948 73 D HN 0.488 nan 8.370 nan 0.000 0.460 74 G N 0.642 109.330 108.800 -0.187 0.000 2.432 74 G HA2 -0.182 3.779 3.960 0.002 0.000 0.219 74 G HA3 -0.182 3.779 3.960 0.002 0.000 0.219 74 G C 1.684 176.445 174.900 -0.231 0.000 1.135 74 G CA 0.183 45.113 45.100 -0.283 0.000 0.767 74 G HN 0.277 nan 8.290 nan 0.000 0.550 75 L N 0.422 121.465 121.223 -0.301 0.000 2.291 75 L HA 0.060 4.402 4.340 0.002 0.000 0.214 75 L C 3.090 179.857 176.870 -0.172 0.000 1.120 75 L CA 0.706 55.372 54.840 -0.291 0.000 0.799 75 L CB -0.243 41.577 42.059 -0.399 0.000 0.925 75 L HN 0.304 nan 8.230 nan 0.000 0.446 76 A N -1.198 121.554 122.820 -0.113 0.000 2.208 76 A HA -0.083 4.238 4.320 0.002 0.000 0.209 76 A C 0.917 178.275 177.584 -0.378 0.000 1.161 76 A CA 0.686 52.606 52.037 -0.194 0.000 0.782 76 A CB -0.545 18.348 19.000 -0.178 0.000 0.816 76 A HN 0.482 nan 8.150 nan 0.000 0.477 77 H N -1.347 117.616 119.070 -0.178 0.000 2.575 77 H HA 0.366 4.924 4.556 0.002 0.000 0.256 77 H C 1.020 176.248 175.328 -0.167 0.000 1.162 77 H CA -0.354 55.590 56.048 -0.174 0.000 0.969 77 H CB 0.062 29.689 29.762 -0.225 0.000 1.796 77 H HN 0.268 nan 8.280 nan 0.000 0.607 78 L N 0.062 121.232 121.223 -0.089 0.000 2.263 78 L HA -0.196 4.146 4.340 0.002 0.000 0.216 78 L C 1.140 177.966 176.870 -0.074 0.000 1.111 78 L CA 1.247 56.026 54.840 -0.102 0.000 0.773 78 L CB 0.046 42.027 42.059 -0.129 0.000 0.906 78 L HN 0.364 nan 8.230 nan 0.000 0.439 79 D N -0.862 119.501 120.400 -0.062 0.000 2.355 79 D HA -0.042 4.599 4.640 0.002 0.000 0.218 79 D C 0.589 176.866 176.300 -0.039 0.000 1.004 79 D CA 0.634 54.606 54.000 -0.047 0.000 0.880 79 D CB 0.028 40.800 40.800 -0.046 0.000 0.911 79 D HN 0.162 nan 8.370 nan 0.000 0.528 80 N N 0.250 118.930 118.700 -0.032 0.000 2.664 80 N HA 0.129 4.870 4.740 0.002 0.000 0.287 80 N C 0.900 176.364 175.510 -0.077 0.000 1.869 80 N CA -0.057 52.968 53.050 -0.041 0.000 0.832 80 N CB 0.077 38.552 38.487 -0.019 0.000 1.293 80 N HN -0.104 nan 8.380 nan 0.000 0.498 81 L N 0.066 121.245 121.223 -0.074 0.000 2.042 81 L HA -0.140 4.202 4.340 0.002 0.000 0.210 81 L C 2.027 178.869 176.870 -0.046 0.000 1.076 81 L CA 1.138 55.940 54.840 -0.064 0.000 0.749 81 L CB -0.139 41.914 42.059 -0.010 0.000 0.893 81 L HN 0.243 nan 8.230 nan 0.000 0.432 82 K N 0.203 120.559 120.400 -0.074 0.000 2.044 82 K HA -0.157 4.164 4.320 0.002 0.000 0.210 82 K C 2.054 178.623 176.600 -0.052 0.000 1.049 82 K CA 1.643 57.876 56.287 -0.090 0.000 0.927 82 K CB -0.704 31.662 32.500 -0.223 0.000 0.713 82 K HN 0.372 nan 8.250 nan 0.000 0.443 83 G N -0.795 107.955 108.800 -0.085 0.000 2.408 83 G HA2 -0.202 3.759 3.960 0.002 0.000 0.217 83 G HA3 -0.202 3.759 3.960 0.002 0.000 0.217 83 G C 1.437 176.239 174.900 -0.164 0.000 1.150 83 G CA 1.259 46.308 45.100 -0.085 0.000 0.776 83 G HN 0.271 nan 8.290 nan 0.000 0.542 84 T N 0.814 115.186 114.554 -0.304 0.000 2.788 84 T HA -0.060 4.291 4.350 0.002 0.000 0.268 84 T C 1.374 175.765 174.700 -0.515 0.000 1.044 84 T CA 0.814 62.565 62.100 -0.582 0.000 1.139 84 T CB -0.227 68.071 68.868 -0.949 0.000 0.867 84 T HN 0.210 nan 8.240 nan 0.000 0.454 85 F N 0.454 120.324 119.950 -0.133 0.000 2.647 85 F HA 0.586 5.114 4.527 0.003 0.000 0.300 85 F C 1.822 177.601 175.800 -0.034 0.000 1.106 85 F CA -1.274 56.668 58.000 -0.097 0.000 1.313 85 F CB -0.664 38.256 39.000 -0.133 0.000 1.007 85 F HN 0.071 nan 8.300 nan 0.000 0.536 86 A N 0.284 123.171 122.820 0.112 0.000 1.865 86 A HA -0.239 4.082 4.320 0.002 0.000 0.217 86 A C 2.375 180.026 177.584 0.111 0.000 1.191 86 A CA 2.694 54.800 52.037 0.114 0.000 0.623 86 A CB -1.215 17.828 19.000 0.071 0.000 0.826 86 A HN 0.384 nan 8.150 nan 0.000 0.444 87 T N -2.713 111.892 114.554 0.086 0.000 2.951 87 T HA 0.003 4.355 4.350 0.002 0.000 0.268 87 T C 1.634 176.402 174.700 0.112 0.000 1.073 87 T CA 1.233 63.379 62.100 0.076 0.000 1.134 87 T CB -0.228 68.669 68.868 0.048 0.000 0.884 87 T HN 0.086 nan 8.240 nan 0.000 0.479 88 L N 1.410 122.734 121.223 0.169 0.000 2.156 88 L HA 0.212 4.554 4.340 0.002 0.000 0.208 88 L C 2.834 179.867 176.870 0.272 0.000 1.095 88 L CA 1.100 56.085 54.840 0.241 0.000 0.770 88 L CB -1.135 41.102 42.059 0.296 0.000 0.914 88 L HN 0.364 nan 8.230 nan 0.000 0.439 89 S N -0.718 115.096 115.700 0.189 0.000 2.345 89 S HA -0.201 4.270 4.470 0.002 0.000 0.220 89 S C 1.878 176.546 174.600 0.115 0.000 1.031 89 S CA 1.479 59.800 58.200 0.201 0.000 0.996 89 S CB -0.086 63.240 63.200 0.209 0.000 0.882 89 S HN 0.515 nan 8.310 nan 0.000 0.445 90 E N 0.388 120.630 120.200 0.070 0.000 2.070 90 E HA -0.201 4.151 4.350 0.002 0.000 0.197 90 E C 2.055 178.640 176.600 -0.025 0.000 1.004 90 E CA 1.579 57.979 56.400 0.001 0.000 0.805 90 E CB -0.325 29.390 29.700 0.025 0.000 0.744 90 E HN 0.421 nan 8.360 nan 0.000 0.451 91 L N 0.615 121.855 121.223 0.028 0.000 1.994 91 L HA -0.110 4.231 4.340 0.002 0.000 0.208 91 L C 0.883 177.711 176.870 -0.070 0.000 1.071 91 L CA 1.773 56.596 54.840 -0.027 0.000 0.745 91 L CB -0.519 41.530 42.059 -0.016 0.000 0.892 91 L HN 0.068 nan 8.230 nan 0.000 0.431 95 K N 0.372 120.579 120.400 -0.322 0.000 2.214 95 K HA 0.380 4.701 4.320 0.002 0.000 0.201 95 K C 1.955 178.203 176.600 -0.587 0.000 1.049 95 K CA 0.545 56.618 56.287 -0.357 0.000 0.978 95 K CB 0.369 32.763 32.500 -0.177 0.000 0.842 95 K HN 0.054 nan 8.250 nan 0.000 0.474 96 L N 0.171 121.108 121.223 -0.476 0.000 2.375 96 L HA 0.093 4.434 4.340 0.002 0.000 0.215 96 L C -0.380 176.361 176.870 -0.215 0.000 1.108 96 L CA 0.029 54.679 54.840 -0.318 0.000 0.830 96 L CB -0.491 41.425 42.059 -0.239 0.000 0.959 96 L HN 0.403 nan 8.230 nan 0.000 0.457 97 H N -0.665 118.429 119.070 0.039 0.000 2.672 97 H HA -0.098 4.459 4.556 0.002 0.000 0.325 97 H C -0.432 174.988 175.328 0.154 0.000 1.158 97 H CA 0.067 56.172 56.048 0.094 0.000 1.134 97 H CB -2.131 27.688 29.762 0.094 0.000 1.553 97 H HN 0.066 nan 8.280 nan 0.000 0.419 98 V N 1.511 121.490 119.914 0.110 0.000 2.383 98 V HA 0.067 4.188 4.120 0.002 0.000 0.275 98 V C 0.912 176.939 176.094 -0.111 0.000 1.036 98 V CA -0.604 61.582 62.300 -0.190 0.000 0.889 98 V CB 1.977 33.575 31.823 -0.375 0.000 0.985 98 V HN 0.354 nan 8.190 nan 0.000 0.459 99 D N 7.278 127.602 120.400 -0.126 0.000 2.401 99 D HA 0.152 4.794 4.640 0.002 0.000 0.254 99 D C -1.582 174.402 176.300 -0.526 0.000 1.192 99 D CA -1.847 52.042 54.000 -0.185 0.000 0.885 99 D CB 1.894 42.679 40.800 -0.025 0.000 1.147 99 D HN 0.210 nan 8.370 nan 0.000 0.478 100 P HA -0.136 nan 4.420 nan 0.000 0.221 100 P C 0.974 177.938 177.300 -0.560 0.000 1.145 100 P CA 0.745 63.294 63.100 -0.919 0.000 0.795 100 P CB 0.281 31.631 31.700 -0.583 0.000 0.775 101 E N 0.449 120.452 120.200 -0.329 0.000 2.219 101 E HA -0.227 4.124 4.350 0.002 0.000 0.198 101 E C 1.439 177.928 176.600 -0.185 0.000 0.998 101 E CA 1.595 57.889 56.400 -0.177 0.000 0.818 101 E CB -1.182 28.460 29.700 -0.096 0.000 0.741 101 E HN 0.308 nan 8.360 nan 0.000 0.477 102 N N -1.262 117.253 118.700 -0.310 0.000 2.381 102 N HA -0.101 4.641 4.740 0.002 0.000 0.182 102 N C 0.906 176.328 175.510 -0.146 0.000 1.025 102 N CA 0.736 53.643 53.050 -0.237 0.000 0.888 102 N CB -0.112 38.200 38.487 -0.291 0.000 0.965 102 N HN 0.140 nan 8.380 nan 0.000 0.438 103 F N 1.016 120.902 119.950 -0.106 0.000 2.259 103 F HA 0.043 4.572 4.527 0.002 0.000 0.298 103 F C 2.159 177.919 175.800 -0.066 0.000 1.088 103 F CA 0.661 58.596 58.000 -0.107 0.000 1.358 103 F CB -0.410 38.500 39.000 -0.150 0.000 1.040 103 F HN -0.048 nan 8.300 nan 0.000 0.505 104 R N -0.026 120.537 120.500 0.105 0.000 2.073 104 R HA -0.051 4.290 4.340 0.002 0.000 0.229 104 R C 2.248 178.561 176.300 0.022 0.000 1.120 104 R CA 0.938 57.072 56.100 0.057 0.000 0.967 104 R CB -0.547 29.766 30.300 0.022 0.000 0.862 104 R HN 0.271 nan 8.270 nan 0.000 0.436 105 L N 0.418 121.615 121.223 -0.043 0.000 2.012 105 L HA -0.212 4.130 4.340 0.002 0.000 0.210 105 L C 2.393 179.270 176.870 0.012 0.000 1.073 105 L CA 0.936 55.706 54.840 -0.117 0.000 0.748 105 L CB -0.483 41.394 42.059 -0.302 0.000 0.891 105 L HN 0.210 nan 8.230 nan 0.000 0.431 106 L N 0.290 121.542 121.223 0.049 0.000 2.093 106 L HA -0.047 4.294 4.340 0.002 0.000 0.208 106 L C 2.338 179.244 176.870 0.059 0.000 1.085 106 L CA 1.951 56.835 54.840 0.074 0.000 0.755 106 L CB -0.991 41.126 42.059 0.096 0.000 0.904 106 L HN 0.127 nan 8.230 nan 0.000 0.435 107 G N -0.539 108.306 108.800 0.076 0.000 2.446 107 G HA2 -0.320 3.641 3.960 0.002 0.000 0.217 107 G HA3 -0.320 3.641 3.960 0.002 0.000 0.217 107 G C 1.437 176.390 174.900 0.087 0.000 1.168 107 G CA 0.902 46.054 45.100 0.086 0.000 0.771 107 G HN 0.461 nan 8.290 nan 0.000 0.551 108 N N 0.378 119.133 118.700 0.092 0.000 2.142 108 N HA -0.085 4.657 4.740 0.002 0.000 0.186 108 N C 2.391 177.963 175.510 0.104 0.000 1.023 108 N CA 1.163 54.278 53.050 0.108 0.000 0.852 108 N CB -0.530 38.025 38.487 0.114 0.000 0.998 108 N HN 0.212 nan 8.380 nan 0.000 0.424 109 V N 1.698 121.678 119.914 0.111 0.000 2.332 109 V HA -0.189 3.933 4.120 0.002 0.000 0.248 109 V C 2.419 178.522 176.094 0.015 0.000 1.055 109 V CA 1.070 63.418 62.300 0.080 0.000 1.038 109 V CB -0.663 31.215 31.823 0.091 0.000 0.651 109 V HN 0.187 nan 8.190 nan 0.000 0.450 110 L N 0.193 121.413 121.223 -0.005 0.000 2.081 110 L HA -0.150 4.191 4.340 0.002 0.000 0.212 110 L C 2.331 179.158 176.870 -0.073 0.000 1.080 110 L CA 1.873 56.673 54.840 -0.066 0.000 0.754 110 L CB -0.565 41.420 42.059 -0.125 0.000 0.893 110 L HN 0.145 nan 8.230 nan 0.000 0.433 111 V N -1.413 118.499 119.914 -0.003 0.000 2.358 111 V HA -0.315 3.807 4.120 0.002 0.000 0.246 111 V C 2.578 178.603 176.094 -0.115 0.000 1.047 111 V CA 1.781 64.086 62.300 0.007 0.000 1.035 111 V CB -0.719 31.219 31.823 0.192 0.000 0.658 111 V HN 0.633 nan 8.190 nan 0.000 0.452 112 C N -0.828 118.455 119.300 -0.029 0.000 2.435 112 C HA -0.070 4.391 4.460 0.002 0.000 0.279 112 C C 2.736 177.690 174.990 -0.059 0.000 1.321 112 C CA 0.478 59.481 59.018 -0.024 0.000 1.752 112 C CB -0.817 26.941 27.740 0.030 0.000 1.959 112 C HN 0.428 nan 8.230 nan 0.000 0.500 113 V N 1.081 120.951 119.914 -0.073 0.000 2.307 113 V HA -0.207 3.914 4.120 0.002 0.000 0.245 113 V C 2.377 178.424 176.094 -0.079 0.000 1.045 113 V CA 1.882 64.154 62.300 -0.047 0.000 1.024 113 V CB -0.580 31.188 31.823 -0.092 0.000 0.651 113 V HN 0.544 nan 8.190 nan 0.000 0.449 114 L N 0.094 121.160 121.223 -0.263 0.000 2.079 114 L HA -0.191 4.150 4.340 0.002 0.000 0.210 114 L C 2.684 179.275 176.870 -0.465 0.000 1.081 114 L CA 1.585 56.219 54.840 -0.342 0.000 0.752 114 L CB -0.806 40.931 42.059 -0.536 0.000 0.896 114 L HN 0.372 nan 8.230 nan 0.000 0.433 115 A N -0.731 121.653 122.820 -0.726 0.000 1.898 115 A HA -0.283 4.039 4.320 0.002 0.000 0.216 115 A C 2.118 179.659 177.584 -0.072 0.000 1.181 115 A CA 1.815 53.599 52.037 -0.422 0.000 0.620 115 A CB -0.867 18.020 19.000 -0.188 0.000 0.819 115 A HN 0.537 nan 8.150 nan 0.000 0.442 116 H N -1.860 117.129 119.070 -0.135 0.000 2.387 116 H HA -0.133 4.425 4.556 0.002 0.000 0.299 116 H C 2.116 177.338 175.328 -0.176 0.000 1.090 116 H CA 1.864 57.843 56.048 -0.115 0.000 1.332 116 H CB -0.050 29.649 29.762 -0.105 0.000 1.386 116 H HN 0.644 nan 8.280 nan 0.000 0.516 117 H N -1.368 117.663 119.070 -0.065 0.000 2.343 117 H HA -0.068 4.489 4.556 0.002 0.000 0.303 117 H C 1.205 176.345 175.328 -0.314 0.000 1.068 117 H CA 1.273 57.154 56.048 -0.279 0.000 1.359 117 H CB 0.110 29.512 29.762 -0.601 0.000 1.402 117 H HN 0.385 nan 8.280 nan 0.000 0.515 118 F N 0.471 120.465 119.950 0.074 0.000 2.776 118 F HA 0.152 4.680 4.527 0.002 0.000 0.300 118 F C 1.982 177.827 175.800 0.076 0.000 1.116 118 F CA 0.504 58.547 58.000 0.072 0.000 1.375 118 F CB -0.102 38.955 39.000 0.094 0.000 1.109 118 F HN 0.242 nan 8.300 nan 0.000 0.585 119 G N 1.504 110.416 108.800 0.186 0.000 2.692 119 G HA2 -0.475 3.486 3.960 0.002 0.000 0.339 119 G HA3 -0.475 3.486 3.960 0.002 0.000 0.339 119 G C 1.480 176.482 174.900 0.171 0.000 1.226 119 G CA 1.088 46.263 45.100 0.126 0.000 0.979 119 G HN 0.382 nan 8.290 nan 0.000 0.549 120 K N 0.985 121.460 120.400 0.125 0.000 2.280 120 K HA 0.048 4.369 4.320 0.002 0.000 0.202 120 K C 2.267 178.941 176.600 0.123 0.000 1.047 120 K CA 1.462 57.811 56.287 0.104 0.000 0.942 120 K CB -0.030 32.512 32.500 0.070 0.000 0.739 120 K HN 0.590 nan 8.250 nan 0.000 0.457 121 E N 0.211 120.512 120.200 0.168 0.000 2.371 121 E HA -0.054 4.297 4.350 0.002 0.000 0.194 121 E C -0.312 176.394 176.600 0.176 0.000 1.012 121 E CA 0.010 56.498 56.400 0.146 0.000 0.860 121 E CB 0.197 29.990 29.700 0.155 0.000 0.811 121 E HN 0.140 nan 8.360 nan 0.000 0.502 122 F N 2.512 122.511 119.950 0.082 0.000 2.626 122 F HA 0.097 4.625 4.527 0.002 0.000 0.353 122 F C 0.212 176.048 175.800 0.060 0.000 1.230 122 F CA -0.379 57.662 58.000 0.069 0.000 1.298 122 F CB -0.450 38.611 39.000 0.103 0.000 1.670 122 F HN -0.197 nan 8.300 nan 0.000 0.633 123 T N 1.488 115.991 114.554 -0.086 0.000 2.813 123 T HA 0.212 4.563 4.350 0.002 0.000 0.297 123 T C -1.618 172.975 174.700 -0.178 0.000 1.036 123 T CA -1.471 60.580 62.100 -0.083 0.000 1.044 123 T CB 1.097 69.934 68.868 -0.050 0.000 0.993 123 T HN 0.139 nan 8.240 nan 0.000 0.535 124 P HA -0.025 nan 4.420 nan 0.000 0.215 124 P C -1.456 175.779 177.300 -0.108 0.000 1.157 124 P CA 1.279 64.326 63.100 -0.087 0.000 0.874 124 P CB -1.222 30.458 31.700 -0.033 0.000 0.790 125 P HA -0.103 nan 4.420 nan 0.000 0.216 125 P C 1.629 178.864 177.300 -0.108 0.000 1.150 125 P CA 1.038 64.091 63.100 -0.079 0.000 0.837 125 P CB -0.442 31.224 31.700 -0.057 0.000 0.786 126 V N -0.129 119.686 119.914 -0.165 0.000 2.358 126 V HA -0.255 3.867 4.120 0.002 0.000 0.246 126 V C 2.742 178.686 176.094 -0.251 0.000 1.047 126 V CA 1.832 64.028 62.300 -0.172 0.000 1.035 126 V CB -1.186 30.513 31.823 -0.207 0.000 0.658 126 V HN 0.178 nan 8.190 nan 0.000 0.452 127 Q N 0.163 119.632 119.800 -0.552 0.000 2.030 127 Q HA -0.267 4.075 4.340 0.002 0.000 0.204 127 Q C 2.300 178.269 176.000 -0.052 0.000 0.986 127 Q CA 2.361 57.908 55.803 -0.426 0.000 0.843 127 Q CB -0.369 28.173 28.738 -0.327 0.000 0.904 127 Q HN 0.597 nan 8.270 nan 0.000 0.420 128 A N 0.943 123.728 122.820 -0.057 0.000 1.903 128 A HA -0.263 4.059 4.320 0.002 0.000 0.219 128 A C 2.324 179.909 177.584 0.001 0.000 1.191 128 A CA 2.334 54.365 52.037 -0.010 0.000 0.638 128 A CB -1.257 17.727 19.000 -0.026 0.000 0.823 128 A HN 0.632 nan 8.150 nan 0.000 0.451 129 A N -1.924 120.881 122.820 -0.025 0.000 1.902 129 A HA -0.090 4.231 4.320 0.002 0.000 0.217 129 A C 2.091 179.647 177.584 -0.046 0.000 1.181 129 A CA 1.593 53.590 52.037 -0.066 0.000 0.623 129 A CB -0.784 18.141 19.000 -0.126 0.000 0.818 129 A HN 0.610 nan 8.150 nan 0.000 0.443 130 Y N 0.124 120.445 120.300 0.035 0.000 2.421 130 Y HA -0.151 4.401 4.550 0.002 0.000 0.292 130 Y C 2.743 178.720 175.900 0.129 0.000 1.136 130 Y CA 1.414 59.591 58.100 0.129 0.000 1.255 130 Y CB 0.057 38.676 38.460 0.267 0.000 0.991 130 Y HN 0.325 nan 8.280 nan 0.000 0.552 131 Q N 0.418 120.352 119.800 0.222 0.000 2.119 131 Q HA -0.172 4.169 4.340 0.002 0.000 0.201 131 Q C 1.930 177.993 176.000 0.105 0.000 0.972 131 Q CA 1.301 57.200 55.803 0.161 0.000 0.847 131 Q CB -0.196 28.613 28.738 0.117 0.000 0.903 131 Q HN 0.503 nan 8.270 nan 0.000 0.433 132 K N -0.041 120.393 120.400 0.057 0.000 2.057 132 K HA -0.061 4.261 4.320 0.002 0.000 0.206 132 K C 2.232 178.838 176.600 0.011 0.000 1.050 132 K CA 0.983 57.282 56.287 0.019 0.000 0.935 132 K CB -0.048 32.439 32.500 -0.021 0.000 0.715 132 K HN -0.045 nan 8.250 nan 0.000 0.439 133 V N 1.024 120.937 119.914 -0.001 0.000 2.255 133 V HA -0.252 3.869 4.120 0.002 0.000 0.247 133 V C 2.240 178.367 176.094 0.056 0.000 1.051 133 V CA 1.630 63.915 62.300 -0.024 0.000 1.018 133 V CB -0.368 31.412 31.823 -0.072 0.000 0.641 133 V HN 0.108 nan 8.190 nan 0.000 0.445 134 V N 0.018 120.036 119.914 0.173 0.000 2.343 134 V HA -0.259 3.863 4.120 0.002 0.000 0.247 134 V C 2.652 178.808 176.094 0.104 0.000 1.051 134 V CA 2.044 64.468 62.300 0.206 0.000 1.036 134 V CB -0.921 31.039 31.823 0.229 0.000 0.654 134 V HN 0.576 nan 8.190 nan 0.000 0.451 135 A N 0.115 122.981 122.820 0.076 0.000 1.930 135 A HA -0.060 4.261 4.320 0.002 0.000 0.217 135 A C 2.392 179.987 177.584 0.019 0.000 1.175 135 A CA 1.822 53.888 52.037 0.048 0.000 0.627 135 A CB -1.089 17.938 19.000 0.046 0.000 0.815 135 A HN 0.528 nan 8.150 nan 0.000 0.443 136 G N -0.579 108.223 108.800 0.003 0.000 2.402 136 G HA2 -0.093 3.868 3.960 0.002 0.000 0.216 136 G HA3 -0.093 3.868 3.960 0.002 0.000 0.216 136 G C 1.505 176.379 174.900 -0.042 0.000 1.162 136 G CA 1.204 46.291 45.100 -0.021 0.000 0.777 136 G HN 0.300 nan 8.290 nan 0.000 0.539 137 V N 1.544 121.418 119.914 -0.066 0.000 2.343 137 V HA -0.114 4.007 4.120 0.002 0.000 0.247 137 V C 3.326 179.294 176.094 -0.210 0.000 1.051 137 V CA 1.983 64.194 62.300 -0.149 0.000 1.036 137 V CB -0.786 30.924 31.823 -0.188 0.000 0.654 137 V HN 0.471 nan 8.190 nan 0.000 0.451 138 A N 0.236 122.993 122.820 -0.104 0.000 1.902 138 A HA -0.274 4.048 4.320 0.002 0.000 0.217 138 A C 2.042 179.606 177.584 -0.035 0.000 1.181 138 A CA 2.302 54.297 52.037 -0.070 0.000 0.623 138 A CB -0.841 18.198 19.000 0.065 0.000 0.818 138 A HN 0.703 nan 8.150 nan 0.000 0.443 139 N N -0.111 118.582 118.700 -0.011 0.000 2.188 139 N HA -0.046 4.696 4.740 0.002 0.000 0.184 139 N C 1.940 177.465 175.510 0.025 0.000 1.018 139 N CA 0.879 53.942 53.050 0.022 0.000 0.858 139 N CB -0.208 38.291 38.487 0.021 0.000 0.989 139 N HN 0.509 nan 8.380 nan 0.000 0.426 140 A N 1.243 124.050 122.820 -0.022 0.000 1.929 140 A HA -0.022 4.299 4.320 0.002 0.000 0.216 140 A C 2.088 179.679 177.584 0.012 0.000 1.176 140 A CA 0.792 52.836 52.037 0.013 0.000 0.628 140 A CB -0.591 18.447 19.000 0.063 0.000 0.816 140 A HN 0.175 nan 8.150 nan 0.000 0.444 141 L N -0.879 120.221 121.223 -0.205 0.000 2.265 141 L HA -0.160 4.182 4.340 0.002 0.000 0.215 141 L C 2.699 179.615 176.870 0.077 0.000 1.117 141 L CA 0.842 55.481 54.840 -0.336 0.000 0.782 141 L CB -0.212 41.133 42.059 -1.190 0.000 0.914 141 L HN 0.459 nan 8.230 nan 0.000 0.441 142 A N -2.215 120.691 122.820 0.144 0.000 2.195 142 A HA -0.122 4.200 4.320 0.002 0.000 0.210 142 A C 2.047 179.837 177.584 0.344 0.000 1.165 142 A CA 0.175 52.332 52.037 0.200 0.000 0.806 142 A CB -0.645 18.390 19.000 0.057 0.000 0.847 142 A HN 0.418 nan 8.150 nan 0.000 0.482 143 H N 0.655 119.839 119.070 0.190 0.000 2.352 143 H HA -0.072 4.485 4.556 0.002 0.000 0.299 143 H C 0.577 176.024 175.328 0.199 0.000 1.097 143 H CA 1.413 57.557 56.048 0.160 0.000 1.311 143 H CB 0.261 30.086 29.762 0.105 0.000 1.377 143 H HN 0.192 nan 8.280 nan 0.000 0.504 144 K N 0.823 121.352 120.400 0.214 0.000 2.504 144 K HA 0.007 4.328 4.320 0.002 0.000 0.199 144 K C -0.667 175.997 176.600 0.106 0.000 1.028 144 K CA -0.114 56.228 56.287 0.091 0.000 1.164 144 K CB -0.676 31.880 32.500 0.093 0.000 0.877 144 K HN 0.258 nan 8.250 nan 0.000 0.508 145 Y N 1.758 122.094 120.300 0.060 0.000 2.377 145 Y HA 0.055 4.607 4.550 0.003 0.000 0.330 145 Y C 1.091 177.022 175.900 0.052 0.000 1.108 145 Y CA -0.079 58.041 58.100 0.034 0.000 1.308 145 Y CB 0.413 38.894 38.460 0.035 0.000 1.216 145 Y HN 0.310 nan 8.280 nan 0.000 0.518 146 H N 0.000 119.105 119.070 0.058 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.070 56.048 0.036 0.000 1.023 146 H CB 0.000 29.758 29.762 -0.006 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496