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 1uiw_1_F DATA FIRST_RESID 1 DATA SEQUENCE VHLTPXEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP 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 0.000 176.117 176.094 0.038 0.000 1.182 1 V CA 0.000 62.307 62.300 0.013 0.000 1.235 1 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 2 H N 4.090 123.138 119.070 -0.036 0.000 2.691 2 H HA 0.641 5.197 4.556 -0.000 0.000 0.281 2 H C -1.238 174.066 175.328 -0.040 0.000 1.121 2 H CA -0.498 55.528 56.048 -0.036 0.000 1.254 2 H CB 1.453 31.198 29.762 -0.028 0.000 1.390 2 H HN 0.476 nan 8.280 nan 0.000 0.491 3 L N 4.361 125.431 121.223 -0.255 0.000 2.326 3 L HA 0.127 4.467 4.340 0.000 0.000 0.278 3 L C 1.262 177.932 176.870 -0.334 0.000 1.092 3 L CA -0.167 54.545 54.840 -0.213 0.000 0.810 3 L CB 1.459 43.412 42.059 -0.177 0.000 1.153 3 L HN 0.649 nan 8.230 nan 0.000 0.439 4 T N 1.213 115.665 114.554 -0.170 0.000 2.788 4 T HA 0.456 4.806 4.350 0.000 0.000 0.287 4 T C -2.232 172.399 174.700 -0.115 0.000 1.007 4 T CA -1.490 60.536 62.100 -0.122 0.000 1.005 4 T CB 0.587 69.448 68.868 -0.012 0.000 1.012 4 T HN 0.291 nan 8.240 nan 0.000 0.530 8 K N 1.218 121.558 120.400 -0.100 0.000 2.044 8 K HA -0.139 4.181 4.320 0.000 0.000 0.210 8 K C 2.154 178.708 176.600 -0.076 0.000 1.049 8 K CA 1.832 58.053 56.287 -0.110 0.000 0.927 8 K CB -0.233 32.200 32.500 -0.112 0.000 0.713 8 K HN -0.006 nan 8.250 nan 0.000 0.443 9 S N 0.564 116.234 115.700 -0.051 0.000 2.370 9 S HA -0.180 4.291 4.470 0.000 0.000 0.226 9 S C 2.081 176.678 174.600 -0.005 0.000 1.033 9 S CA 1.360 59.545 58.200 -0.025 0.000 1.011 9 S CB -0.216 62.971 63.200 -0.020 0.000 0.852 9 S HN 0.368 nan 8.310 nan 0.000 0.457 10 A N 0.738 123.552 122.820 -0.010 0.000 1.898 10 A HA 0.039 4.359 4.320 0.000 0.000 0.216 10 A C 2.387 180.013 177.584 0.070 0.000 1.181 10 A CA 1.692 53.741 52.037 0.019 0.000 0.620 10 A CB -1.049 17.954 19.000 0.005 0.000 0.819 10 A HN 0.468 nan 8.150 nan 0.000 0.442 11 V N -0.328 119.583 119.914 -0.004 0.000 2.295 11 V HA -0.230 3.890 4.120 0.000 0.000 0.246 11 V C 2.763 178.934 176.094 0.128 0.000 1.049 11 V CA 2.528 64.800 62.300 -0.047 0.000 1.024 11 V CB -1.183 30.423 31.823 -0.361 0.000 0.648 11 V HN 0.601 nan 8.190 nan 0.000 0.447 12 T N 0.185 114.776 114.554 0.062 0.000 2.746 12 T HA -0.128 4.222 4.350 0.000 0.000 0.267 12 T C 2.044 176.847 174.700 0.171 0.000 1.039 12 T CA 1.521 63.689 62.100 0.114 0.000 1.142 12 T CB -0.397 68.494 68.868 0.039 0.000 0.866 12 T HN 0.566 nan 8.240 nan 0.000 0.444 13 A N 1.196 124.088 122.820 0.121 0.000 1.877 13 A HA -0.024 4.296 4.320 0.000 0.000 0.216 13 A C 2.249 179.905 177.584 0.121 0.000 1.186 13 A CA 1.353 53.450 52.037 0.101 0.000 0.620 13 A CB -0.901 18.133 19.000 0.057 0.000 0.822 13 A HN 0.409 nan 8.150 nan 0.000 0.443 14 L N -1.346 119.966 121.223 0.149 0.000 2.046 14 L HA -0.134 4.206 4.340 0.000 0.000 0.208 14 L C 2.335 179.338 176.870 0.223 0.000 1.077 14 L CA 1.733 56.621 54.840 0.080 0.000 0.747 14 L CB -0.438 41.652 42.059 0.052 0.000 0.896 14 L HN 0.687 nan 8.230 nan 0.000 0.432 15 W N 0.199 121.616 121.300 0.195 0.000 2.374 15 W HA -0.137 4.523 4.660 0.000 0.000 0.288 15 W C 1.946 178.562 176.519 0.162 0.000 1.218 15 W CA 1.175 58.654 57.345 0.224 0.000 1.245 15 W CB -0.311 29.294 29.460 0.242 0.000 1.126 15 W HN 0.392 nan 8.180 nan 0.000 0.545 16 G N 0.544 109.480 108.800 0.227 0.000 2.501 16 G HA2 -0.268 3.692 3.960 0.000 0.000 0.220 16 G HA3 -0.268 3.692 3.960 0.000 0.000 0.220 16 G C 1.424 176.359 174.900 0.057 0.000 1.114 16 G CA 0.613 45.784 45.100 0.118 0.000 0.757 16 G HN 0.257 nan 8.290 nan 0.000 0.559 17 K N -0.260 120.190 120.400 0.082 0.000 2.358 17 K HA 0.241 4.561 4.320 0.000 0.000 0.197 17 K C -0.142 176.514 176.600 0.094 0.000 1.025 17 K CA -0.245 56.121 56.287 0.132 0.000 1.104 17 K CB 1.336 33.999 32.500 0.271 0.000 0.855 17 K HN 0.111 nan 8.250 nan 0.000 0.531 18 V N 2.808 122.657 119.914 -0.107 0.000 2.498 18 V HA 0.045 4.165 4.120 0.000 0.000 0.279 18 V C 0.232 176.113 176.094 -0.355 0.000 1.048 18 V CA -0.860 61.247 62.300 -0.321 0.000 0.967 18 V CB 1.110 32.474 31.823 -0.764 0.000 0.988 18 V HN 0.239 nan 8.190 nan 0.000 0.473 19 N N 4.585 123.084 118.700 -0.335 0.000 2.448 19 N HA 0.073 4.813 4.740 0.000 0.000 0.250 19 N C 0.858 176.207 175.510 -0.268 0.000 1.136 19 N CA 0.067 52.960 53.050 -0.261 0.000 0.953 19 N CB 1.515 39.858 38.487 -0.239 0.000 1.251 19 N HN 0.439 nan 8.380 nan 0.000 0.502 20 V N 3.072 122.853 119.914 -0.222 0.000 2.407 20 V HA -0.226 3.894 4.120 0.000 0.000 0.248 20 V C 1.428 177.475 176.094 -0.079 0.000 1.055 20 V CA 1.550 63.766 62.300 -0.140 0.000 1.049 20 V CB -0.331 31.486 31.823 -0.010 0.000 0.662 20 V HN 0.536 nan 8.190 nan 0.000 0.455 21 D N 0.087 120.441 120.400 -0.077 0.000 2.092 21 D HA -0.168 4.472 4.640 0.000 0.000 0.193 21 D C 2.243 178.493 176.300 -0.084 0.000 0.994 21 D CA 1.501 55.464 54.000 -0.062 0.000 0.828 21 D CB -0.207 40.559 40.800 -0.056 0.000 0.963 21 D HN 0.533 nan 8.370 nan 0.000 0.450 22 E N 0.014 120.140 120.200 -0.123 0.000 2.047 22 E HA -0.087 4.263 4.350 0.000 0.000 0.191 22 E C 2.272 178.784 176.600 -0.148 0.000 0.987 22 E CA 0.571 56.887 56.400 -0.139 0.000 0.799 22 E CB 0.098 29.687 29.700 -0.185 0.000 0.752 22 E HN 0.057 nan 8.360 nan 0.000 0.449 23 V N 0.778 120.579 119.914 -0.188 0.000 2.427 23 V HA -0.163 3.957 4.120 0.000 0.000 0.248 23 V C 2.285 178.320 176.094 -0.098 0.000 1.051 23 V CA 1.869 64.065 62.300 -0.173 0.000 1.048 23 V CB -0.809 30.874 31.823 -0.233 0.000 0.666 23 V HN 0.389 nan 8.190 nan 0.000 0.456 24 G N 0.246 109.004 108.800 -0.069 0.000 2.421 24 G HA2 -0.151 3.809 3.960 0.000 0.000 0.216 24 G HA3 -0.151 3.809 3.960 0.000 0.000 0.216 24 G C 1.648 176.523 174.900 -0.042 0.000 1.171 24 G CA 0.910 45.987 45.100 -0.037 0.000 0.775 24 G HN 0.566 nan 8.290 nan 0.000 0.543 25 G N 0.488 109.259 108.800 -0.048 0.000 2.422 25 G HA2 -0.161 3.799 3.960 0.000 0.000 0.218 25 G HA3 -0.161 3.799 3.960 0.000 0.000 0.218 25 G C 1.620 176.493 174.900 -0.045 0.000 1.146 25 G CA 1.343 46.417 45.100 -0.042 0.000 0.769 25 G HN 0.519 nan 8.290 nan 0.000 0.547 26 E N 0.623 120.789 120.200 -0.056 0.000 2.107 26 E HA 0.124 4.474 4.350 0.000 0.000 0.191 26 E C 2.666 179.240 176.600 -0.044 0.000 0.982 26 E CA 1.271 57.641 56.400 -0.050 0.000 0.809 26 E CB -0.383 29.282 29.700 -0.059 0.000 0.756 26 E HN 0.280 nan 8.360 nan 0.000 0.459 27 A N 0.466 123.257 122.820 -0.048 0.000 1.873 27 A HA -0.114 4.206 4.320 0.000 0.000 0.215 27 A C 2.174 179.742 177.584 -0.025 0.000 1.186 27 A CA 1.437 53.451 52.037 -0.038 0.000 0.616 27 A CB -0.798 18.172 19.000 -0.051 0.000 0.823 27 A HN 0.382 nan 8.150 nan 0.000 0.442 28 L N 0.055 121.261 121.223 -0.028 0.000 2.056 28 L HA 0.029 4.369 4.340 0.000 0.000 0.207 28 L C 2.430 179.275 176.870 -0.042 0.000 1.078 28 L CA 2.157 56.981 54.840 -0.027 0.000 0.749 28 L CB -1.010 41.032 42.059 -0.029 0.000 0.901 28 L HN 0.319 nan 8.230 nan 0.000 0.433 29 G N -0.692 108.084 108.800 -0.041 0.000 2.476 29 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 29 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 29 G C 1.765 176.637 174.900 -0.047 0.000 1.164 29 G CA 0.894 45.969 45.100 -0.042 0.000 0.768 29 G HN 0.383 nan 8.290 nan 0.000 0.560 30 R N -0.584 119.888 120.500 -0.047 0.000 2.120 30 R HA 0.031 4.371 4.340 0.000 0.000 0.234 30 R C 2.507 178.769 176.300 -0.064 0.000 1.123 30 R CA 0.916 56.978 56.100 -0.064 0.000 0.975 30 R CB -0.467 29.797 30.300 -0.060 0.000 0.866 30 R HN 0.375 nan 8.270 nan 0.000 0.446 31 L N 0.771 121.987 121.223 -0.011 0.000 2.012 31 L HA -0.190 4.150 4.340 0.000 0.000 0.210 31 L C 1.766 178.627 176.870 -0.016 0.000 1.073 31 L CA 1.731 56.600 54.840 0.048 0.000 0.748 31 L CB -0.274 41.827 42.059 0.069 0.000 0.891 31 L HN 0.068 nan 8.230 nan 0.000 0.431 32 L N -1.635 119.567 121.223 -0.036 0.000 2.217 32 L HA -0.075 4.265 4.340 0.000 0.000 0.211 32 L C 2.251 179.071 176.870 -0.084 0.000 1.107 32 L CA 0.980 55.794 54.840 -0.044 0.000 0.783 32 L CB -0.681 41.365 42.059 -0.023 0.000 0.919 32 L HN 0.092 nan 8.230 nan 0.000 0.442 33 V N -1.924 117.927 119.914 -0.104 0.000 2.379 33 V HA -0.127 3.993 4.120 0.000 0.000 0.243 33 V C 2.225 178.195 176.094 -0.207 0.000 1.035 33 V CA 1.087 63.313 62.300 -0.122 0.000 1.035 33 V CB -0.007 31.756 31.823 -0.101 0.000 0.673 33 V HN 0.176 nan 8.190 nan 0.000 0.457 34 V N -1.415 118.306 119.914 -0.321 0.000 2.488 34 V HA -0.077 4.043 4.120 0.000 0.000 0.246 34 V C 0.744 176.334 176.094 -0.839 0.000 1.046 34 V CA 1.216 63.167 62.300 -0.581 0.000 1.053 34 V CB -0.499 30.882 31.823 -0.737 0.000 0.679 34 V HN 0.612 nan 8.190 nan 0.000 0.458 35 Y N 0.512 120.557 120.300 -0.427 0.000 2.747 35 Y HA 0.392 4.942 4.550 0.000 0.000 0.362 35 Y C -1.739 173.589 175.900 -0.952 0.000 1.026 35 Y CA -2.920 54.562 58.100 -1.031 0.000 1.135 35 Y CB 0.325 38.138 38.460 -1.079 0.000 1.175 35 Y HN 0.159 nan 8.280 nan 0.000 0.643 36 P HA -0.154 nan 4.420 nan 0.000 0.230 36 P C 1.088 178.387 177.300 -0.002 0.000 1.158 36 P CA 1.123 64.148 63.100 -0.126 0.000 0.769 36 P CB -0.069 31.630 31.700 -0.003 0.000 0.807 37 W N 1.222 122.574 121.300 0.087 0.000 2.421 37 W HA -0.125 4.535 4.660 -0.000 0.000 0.270 37 W C 1.619 178.167 176.519 0.048 0.000 1.233 37 W CA 1.587 58.959 57.345 0.045 0.000 1.226 37 W CB -2.524 26.955 29.460 0.032 0.000 1.121 37 W HN -0.052 nan 8.180 nan 0.000 0.579 38 T N -1.401 113.096 114.554 -0.095 0.000 3.025 38 T HA -0.206 4.145 4.350 0.000 0.000 0.270 38 T C 1.495 176.345 174.700 0.250 0.000 1.126 38 T CA 1.559 63.734 62.100 0.125 0.000 1.105 38 T CB -0.580 68.341 68.868 0.089 0.000 0.884 38 T HN 0.498 nan 8.240 nan 0.000 0.522 39 Q N 0.992 120.880 119.800 0.148 0.000 2.364 39 Q HA -0.084 4.256 4.340 0.000 0.000 0.209 39 Q C 2.529 178.560 176.000 0.052 0.000 0.977 39 Q CA 1.019 56.932 55.803 0.184 0.000 0.885 39 Q CB -0.309 28.491 28.738 0.102 0.000 0.941 39 Q HN 0.779 nan 8.270 nan 0.000 0.464 40 R N -0.015 120.411 120.500 -0.124 0.000 2.170 40 R HA -0.164 4.176 4.340 0.000 0.000 0.242 40 R C 1.000 176.984 176.300 -0.527 0.000 1.145 40 R CA 1.561 57.449 56.100 -0.353 0.000 0.984 40 R CB -0.477 29.528 30.300 -0.492 0.000 0.869 40 R HN 0.196 nan 8.270 nan 0.000 0.455 41 F N -0.330 119.397 119.950 -0.372 0.000 2.789 41 F HA 0.214 4.740 4.527 -0.000 0.000 0.300 41 F C 0.499 175.697 175.800 -1.003 0.000 1.132 41 F CA 0.132 57.678 58.000 -0.757 0.000 1.404 41 F CB 0.281 38.621 39.000 -1.099 0.000 1.114 41 F HN -0.101 nan 8.300 nan 0.000 0.584 42 F N -0.011 119.832 119.950 -0.178 0.000 2.835 42 F HA 0.195 4.722 4.527 0.001 0.000 0.342 42 F C 1.685 177.336 175.800 -0.248 0.000 1.202 42 F CA -0.919 56.794 58.000 -0.478 0.000 1.240 42 F CB -0.453 38.165 39.000 -0.637 0.000 1.005 42 F HN -0.082 nan 8.300 nan 0.000 0.507 43 E N -0.117 120.066 120.200 -0.029 0.000 2.153 43 E HA -0.211 4.140 4.350 0.000 0.000 0.194 43 E C 1.865 178.523 176.600 0.097 0.000 0.988 43 E CA 1.669 58.088 56.400 0.033 0.000 0.811 43 E CB -0.673 29.025 29.700 -0.004 0.000 0.746 43 E HN 0.427 nan 8.360 nan 0.000 0.466 44 S N 0.012 115.781 115.700 0.115 0.000 2.547 44 S HA -0.046 4.424 4.470 0.000 0.000 0.235 44 S C 1.455 176.292 174.600 0.395 0.000 0.980 44 S CA 0.135 58.462 58.200 0.211 0.000 0.941 44 S CB -0.466 62.853 63.200 0.198 0.000 0.763 44 S HN 0.091 nan 8.310 nan 0.000 0.532 45 F N 2.528 122.539 119.950 0.101 0.000 2.780 45 F HA 0.388 4.915 4.527 0.000 0.000 0.299 45 F C 2.023 177.854 175.800 0.051 0.000 1.146 45 F CA -0.447 57.601 58.000 0.080 0.000 1.428 45 F CB -0.760 38.297 39.000 0.095 0.000 1.115 45 F HN 0.496 nan 8.300 nan 0.000 0.583 46 G N 0.001 108.937 108.800 0.228 0.000 2.545 46 G HA2 -0.268 3.693 3.960 0.000 0.000 0.240 46 G HA3 -0.268 3.693 3.960 0.000 0.000 0.240 46 G C -0.539 174.426 174.900 0.108 0.000 1.172 46 G CA -0.213 44.964 45.100 0.129 0.000 0.949 46 G HN 0.152 nan 8.290 nan 0.000 0.574 47 D N 1.690 122.136 120.400 0.077 0.000 2.349 47 D HA 0.425 5.065 4.640 0.000 0.000 0.266 47 D C 1.090 177.428 176.300 0.062 0.000 1.293 47 D CA 0.250 54.284 54.000 0.057 0.000 0.926 47 D CB -0.040 40.782 40.800 0.037 0.000 1.090 47 D HN 0.448 nan 8.370 nan 0.000 0.502 48 L N 2.783 124.042 121.223 0.060 0.000 3.289 48 L HA 0.089 4.429 4.340 0.000 0.000 0.291 48 L C 1.649 178.540 176.870 0.034 0.000 1.279 48 L CA -0.187 54.685 54.840 0.054 0.000 1.025 48 L CB 0.316 42.419 42.059 0.073 0.000 1.413 48 L HN 0.266 nan 8.230 nan 0.000 0.593 49 S N -2.596 113.121 115.700 0.028 0.000 2.496 49 S HA 0.061 4.531 4.470 0.000 0.000 0.224 49 S C 0.867 175.475 174.600 0.012 0.000 0.996 49 S CA 0.210 58.422 58.200 0.020 0.000 0.927 49 S CB 0.206 63.417 63.200 0.019 0.000 0.774 49 S HN 0.321 nan 8.310 nan 0.000 0.524 50 T N 0.842 115.401 114.554 0.008 0.000 2.868 50 T HA 0.488 4.838 4.350 0.000 0.000 0.306 50 T C -2.537 172.159 174.700 -0.006 0.000 1.224 50 T CA -1.572 60.528 62.100 -0.000 0.000 1.012 50 T CB 1.580 70.448 68.868 -0.001 0.000 1.221 50 T HN -0.255 nan 8.240 nan 0.000 0.499 51 P HA -0.090 nan 4.420 nan 0.000 0.215 51 P C 0.876 178.165 177.300 -0.019 0.000 1.157 51 P CA 1.185 64.271 63.100 -0.023 0.000 0.874 51 P CB 0.160 31.842 31.700 -0.030 0.000 0.790 52 D N -0.958 119.433 120.400 -0.015 0.000 2.149 52 D HA -0.129 4.511 4.640 0.000 0.000 0.198 52 D C 1.981 178.276 176.300 -0.008 0.000 0.990 52 D CA 1.611 55.604 54.000 -0.012 0.000 0.839 52 D CB -0.733 40.061 40.800 -0.010 0.000 0.948 52 D HN 0.084 nan 8.370 nan 0.000 0.460 53 A N 0.499 123.317 122.820 -0.003 0.000 1.898 53 A HA -0.111 4.209 4.320 0.000 0.000 0.216 53 A C 2.545 180.133 177.584 0.007 0.000 1.181 53 A CA 1.128 53.167 52.037 0.004 0.000 0.620 53 A CB -0.683 18.323 19.000 0.010 0.000 0.819 53 A HN 0.136 nan 8.150 nan 0.000 0.442 54 V N 0.089 120.006 119.914 0.005 0.000 2.261 54 V HA -0.292 3.828 4.120 0.000 0.000 0.246 54 V C 2.681 178.772 176.094 -0.005 0.000 1.047 54 V CA 2.072 64.376 62.300 0.006 0.000 1.015 54 V CB -0.714 31.107 31.823 -0.004 0.000 0.642 54 V HN 0.494 nan 8.190 nan 0.000 0.446 55 M N 0.588 120.179 119.600 -0.015 0.000 2.159 55 M HA -0.057 4.423 4.480 0.000 0.000 0.263 55 M C 2.059 178.347 176.300 -0.020 0.000 1.063 55 M CA 1.972 57.260 55.300 -0.021 0.000 1.110 55 M CB -1.634 30.951 32.600 -0.024 0.000 1.374 55 M HN 0.456 nan 8.290 nan 0.000 0.411 56 G N -0.182 108.609 108.800 -0.016 0.000 3.088 56 G HA2 -0.058 3.902 3.960 0.000 0.000 0.217 56 G HA3 -0.058 3.902 3.960 0.000 0.000 0.217 56 G C 0.540 175.429 174.900 -0.018 0.000 1.159 56 G CA -0.296 44.793 45.100 -0.018 0.000 0.760 56 G HN 0.391 nan 8.290 nan 0.000 0.550 57 N N 1.576 120.268 118.700 -0.013 0.000 2.431 57 N HA 0.085 4.825 4.740 0.000 0.000 0.265 57 N C -1.139 174.344 175.510 -0.045 0.000 1.184 57 N CA -1.401 51.640 53.050 -0.016 0.000 0.943 57 N CB 2.079 40.574 38.487 0.014 0.000 1.080 57 N HN -0.044 nan 8.380 nan 0.000 0.477 58 P HA -0.135 nan 4.420 nan 0.000 0.218 58 P C 0.644 177.858 177.300 -0.144 0.000 1.148 58 P CA 1.404 64.455 63.100 -0.082 0.000 0.822 58 P CB 0.456 32.114 31.700 -0.069 0.000 0.784 59 K N -0.539 119.719 120.400 -0.237 0.000 2.167 59 K HA 0.002 4.322 4.320 0.000 0.000 0.203 59 K C 2.107 178.407 176.600 -0.501 0.000 1.052 59 K CA 0.682 56.654 56.287 -0.525 0.000 0.956 59 K CB -0.447 31.520 32.500 -0.888 0.000 0.735 59 K HN -0.024 nan 8.250 nan 0.000 0.451 60 V N 2.189 121.994 119.914 -0.182 0.000 2.295 60 V HA -0.263 3.857 4.120 0.000 0.000 0.246 60 V C 2.113 178.205 176.094 -0.004 0.000 1.049 60 V CA 1.707 64.018 62.300 0.019 0.000 1.024 60 V CB -0.359 31.486 31.823 0.035 0.000 0.648 60 V HN 0.281 nan 8.190 nan 0.000 0.447 61 K N 0.208 120.584 120.400 -0.040 0.000 2.026 61 K HA -0.156 4.164 4.320 0.000 0.000 0.208 61 K C 2.336 178.922 176.600 -0.023 0.000 1.048 61 K CA 1.561 57.828 56.287 -0.033 0.000 0.929 61 K CB -0.480 31.995 32.500 -0.042 0.000 0.713 61 K HN 0.472 nan 8.250 nan 0.000 0.439 62 A N 1.025 123.820 122.820 -0.040 0.000 1.902 62 A HA -0.231 4.089 4.320 0.000 0.000 0.217 62 A C 1.991 179.608 177.584 0.054 0.000 1.181 62 A CA 1.885 53.913 52.037 -0.016 0.000 0.623 62 A CB -0.739 18.227 19.000 -0.057 0.000 0.818 62 A HN 0.361 nan 8.150 nan 0.000 0.443 63 H N -0.519 118.541 119.070 -0.018 0.000 2.395 63 H HA 0.050 4.606 4.556 0.000 0.000 0.299 63 H C 2.196 177.579 175.328 0.091 0.000 1.070 63 H CA 1.534 57.641 56.048 0.097 0.000 1.356 63 H CB -0.585 29.337 29.762 0.266 0.000 1.401 63 H HN 0.342 nan 8.280 nan 0.000 0.524 64 G N 0.568 109.381 108.800 0.020 0.000 2.469 64 G HA2 -0.364 3.596 3.960 0.000 0.000 0.219 64 G HA3 -0.364 3.596 3.960 0.000 0.000 0.219 64 G C 1.722 176.604 174.900 -0.030 0.000 1.150 64 G CA 0.973 46.053 45.100 -0.034 0.000 0.763 64 G HN 0.465 nan 8.290 nan 0.000 0.561 65 K N 0.600 120.993 120.400 -0.011 0.000 2.063 65 K HA -0.120 4.200 4.320 0.000 0.000 0.208 65 K C 2.408 179.024 176.600 0.026 0.000 1.048 65 K CA 1.675 57.968 56.287 0.009 0.000 0.928 65 K CB -0.222 32.282 32.500 0.007 0.000 0.713 65 K HN 0.326 nan 8.250 nan 0.000 0.442 66 K N 0.354 120.757 120.400 0.006 0.000 2.026 66 K HA -0.108 4.212 4.320 0.000 0.000 0.208 66 K C 1.932 178.542 176.600 0.016 0.000 1.048 66 K CA 1.445 57.744 56.287 0.021 0.000 0.929 66 K CB -0.014 32.508 32.500 0.037 0.000 0.713 66 K HN 0.022 nan 8.250 nan 0.000 0.439 67 V N 1.863 121.729 119.914 -0.079 0.000 2.295 67 V HA -0.256 3.864 4.120 0.000 0.000 0.246 67 V C 2.363 178.519 176.094 0.103 0.000 1.049 67 V CA 1.521 63.807 62.300 -0.022 0.000 1.024 67 V CB -0.311 31.442 31.823 -0.117 0.000 0.648 67 V HN 0.416 nan 8.190 nan 0.000 0.447 68 L N 0.070 121.353 121.223 0.101 0.000 2.217 68 L HA -0.036 4.304 4.340 0.000 0.000 0.211 68 L C 2.473 179.539 176.870 0.327 0.000 1.107 68 L CA 1.530 56.497 54.840 0.212 0.000 0.783 68 L CB -1.031 41.121 42.059 0.155 0.000 0.919 68 L HN 0.495 nan 8.230 nan 0.000 0.442 69 G N -0.396 108.537 108.800 0.221 0.000 2.440 69 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 69 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 69 G C 1.687 176.717 174.900 0.216 0.000 1.154 69 G CA 0.831 46.059 45.100 0.212 0.000 0.767 69 G HN 0.497 nan 8.290 nan 0.000 0.552 70 A N 0.183 123.130 122.820 0.210 0.000 1.930 70 A HA 0.145 4.465 4.320 0.000 0.000 0.217 70 A C 2.148 179.916 177.584 0.307 0.000 1.175 70 A CA 1.382 53.548 52.037 0.215 0.000 0.627 70 A CB -0.519 18.620 19.000 0.232 0.000 0.815 70 A HN 0.390 nan 8.150 nan 0.000 0.443 71 F N 1.605 121.670 119.950 0.191 0.000 2.091 71 F HA -0.234 4.293 4.527 -0.000 0.000 0.299 71 F C 2.551 178.384 175.800 0.055 0.000 1.103 71 F CA 2.097 60.187 58.000 0.149 0.000 1.228 71 F CB -0.214 38.828 39.000 0.070 0.000 0.984 71 F HN 0.222 nan 8.300 nan 0.000 0.477 72 S N 0.236 116.090 115.700 0.257 0.000 2.370 72 S HA -0.225 4.245 4.470 0.000 0.000 0.226 72 S C 1.561 176.159 174.600 -0.003 0.000 1.033 72 S CA 1.475 59.753 58.200 0.130 0.000 1.011 72 S CB -0.567 62.922 63.200 0.481 0.000 0.852 72 S HN 0.468 nan 8.310 nan 0.000 0.457 73 D N 1.351 121.778 120.400 0.045 0.000 2.149 73 D HA -0.059 4.581 4.640 0.000 0.000 0.198 73 D C 2.117 178.389 176.300 -0.048 0.000 0.990 73 D CA 1.198 55.198 54.000 -0.001 0.000 0.839 73 D CB -0.833 39.966 40.800 -0.002 0.000 0.948 73 D HN 0.495 nan 8.370 nan 0.000 0.460 74 G N 0.821 109.554 108.800 -0.111 0.000 2.448 74 G HA2 -0.189 3.772 3.960 0.000 0.000 0.219 74 G HA3 -0.189 3.772 3.960 0.000 0.000 0.219 74 G C 1.639 176.456 174.900 -0.139 0.000 1.127 74 G CA 0.135 45.160 45.100 -0.125 0.000 0.766 74 G HN 0.290 nan 8.290 nan 0.000 0.552 75 L N 0.473 121.530 121.223 -0.276 0.000 2.549 75 L HA 0.083 4.423 4.340 0.000 0.000 0.229 75 L C 2.826 179.563 176.870 -0.222 0.000 1.158 75 L CA 0.510 55.160 54.840 -0.316 0.000 0.842 75 L CB -0.143 41.646 42.059 -0.450 0.000 0.952 75 L HN 0.297 nan 8.230 nan 0.000 0.452 76 A N -1.429 121.265 122.820 -0.210 0.000 2.275 76 A HA 0.016 4.336 4.320 0.000 0.000 0.212 76 A C 0.477 177.732 177.584 -0.547 0.000 1.201 76 A CA 0.214 52.048 52.037 -0.338 0.000 0.843 76 A CB -0.524 18.255 19.000 -0.367 0.000 0.873 76 A HN 0.487 nan 8.150 nan 0.000 0.492 77 H N -1.109 117.868 119.070 -0.155 0.000 2.676 77 H HA 0.353 4.909 4.556 0.000 0.000 0.238 77 H C 0.851 176.102 175.328 -0.128 0.000 1.276 77 H CA -0.339 55.626 56.048 -0.138 0.000 0.983 77 H CB 0.114 29.778 29.762 -0.162 0.000 2.000 77 H HN 0.238 nan 8.280 nan 0.000 0.584 78 L N -0.132 121.047 121.223 -0.073 0.000 2.191 78 L HA -0.125 4.215 4.340 0.000 0.000 0.212 78 L C 1.016 177.842 176.870 -0.074 0.000 1.103 78 L CA 1.201 55.984 54.840 -0.095 0.000 0.769 78 L CB 0.123 42.096 42.059 -0.144 0.000 0.908 78 L HN 0.401 nan 8.230 nan 0.000 0.438 79 D N -0.780 119.583 120.400 -0.060 0.000 2.339 79 D HA -0.009 4.631 4.640 0.000 0.000 0.217 79 D C 0.379 176.664 176.300 -0.026 0.000 1.050 79 D CA 0.475 54.445 54.000 -0.050 0.000 0.856 79 D CB 0.116 40.882 40.800 -0.055 0.000 0.922 79 D HN 0.150 nan 8.370 nan 0.000 0.518 80 N N 0.365 119.061 118.700 -0.007 0.000 2.636 80 N HA 0.096 4.836 4.740 0.000 0.000 0.287 80 N C 0.796 176.295 175.510 -0.017 0.000 1.817 80 N CA -0.041 53.003 53.050 -0.011 0.000 0.842 80 N CB -0.030 38.456 38.487 -0.002 0.000 1.353 80 N HN -0.117 nan 8.380 nan 0.000 0.500 81 L N 0.081 121.303 121.223 -0.001 0.000 2.131 81 L HA -0.075 4.265 4.340 0.000 0.000 0.210 81 L C 2.019 178.940 176.870 0.085 0.000 1.092 81 L CA 1.085 55.965 54.840 0.067 0.000 0.759 81 L CB -0.076 42.029 42.059 0.077 0.000 0.903 81 L HN 0.279 nan 8.230 nan 0.000 0.435 82 K N 0.017 120.413 120.400 -0.008 0.000 2.057 82 K HA -0.103 4.217 4.320 0.000 0.000 0.206 82 K C 2.189 178.789 176.600 -0.000 0.000 1.050 82 K CA 1.259 57.527 56.287 -0.031 0.000 0.935 82 K CB -0.482 31.900 32.500 -0.195 0.000 0.715 82 K HN 0.377 nan 8.250 nan 0.000 0.439 83 G N 0.134 108.908 108.800 -0.043 0.000 2.446 83 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 83 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 83 G C 1.575 176.388 174.900 -0.145 0.000 1.168 83 G CA 1.456 46.515 45.100 -0.069 0.000 0.771 83 G HN 0.278 nan 8.290 nan 0.000 0.551 84 T N -0.340 114.053 114.554 -0.269 0.000 2.951 84 T HA 0.046 4.396 4.350 0.000 0.000 0.268 84 T C 1.483 175.884 174.700 -0.498 0.000 1.073 84 T CA 0.560 62.346 62.100 -0.523 0.000 1.134 84 T CB -0.215 68.087 68.868 -0.944 0.000 0.884 84 T HN 0.178 nan 8.240 nan 0.000 0.479 85 F N 0.520 120.387 119.950 -0.138 0.000 2.693 85 F HA 0.516 5.043 4.527 -0.000 0.000 0.303 85 F C 1.918 177.693 175.800 -0.042 0.000 1.097 85 F CA -0.345 57.595 58.000 -0.100 0.000 1.330 85 F CB -0.306 38.618 39.000 -0.126 0.000 1.067 85 F HN 0.120 nan 8.300 nan 0.000 0.565 86 A N -0.153 122.721 122.820 0.090 0.000 1.902 86 A HA -0.175 4.145 4.320 0.000 0.000 0.217 86 A C 2.324 179.960 177.584 0.086 0.000 1.181 86 A CA 2.450 54.546 52.037 0.099 0.000 0.623 86 A CB -1.079 17.960 19.000 0.065 0.000 0.818 86 A HN 0.295 nan 8.150 nan 0.000 0.443 87 T N 0.454 115.038 114.554 0.049 0.000 2.708 87 T HA -0.099 4.251 4.350 0.000 0.000 0.266 87 T C 1.788 176.545 174.700 0.095 0.000 1.037 87 T CA 1.536 63.666 62.100 0.050 0.000 1.146 87 T CB -0.391 68.487 68.868 0.016 0.000 0.865 87 T HN 0.357 nan 8.240 nan 0.000 0.435 88 L N 0.835 122.141 121.223 0.139 0.000 2.201 88 L HA -0.069 4.271 4.340 0.000 0.000 0.212 88 L C 2.827 179.857 176.870 0.266 0.000 1.105 88 L CA 0.734 55.714 54.840 0.233 0.000 0.775 88 L CB -0.483 41.739 42.059 0.273 0.000 0.913 88 L HN 0.283 nan 8.230 nan 0.000 0.440 89 S N 0.085 115.897 115.700 0.188 0.000 2.348 89 S HA -0.242 4.228 4.470 0.000 0.000 0.221 89 S C 1.942 176.608 174.600 0.110 0.000 1.033 89 S CA 1.735 60.063 58.200 0.214 0.000 1.010 89 S CB -0.049 63.288 63.200 0.228 0.000 0.891 89 S HN 0.464 nan 8.310 nan 0.000 0.442 90 E N 0.896 121.136 120.200 0.068 0.000 2.085 90 E HA -0.129 4.221 4.350 0.000 0.000 0.194 90 E C 1.945 178.511 176.600 -0.056 0.000 0.994 90 E CA 1.365 57.761 56.400 -0.006 0.000 0.801 90 E CB -0.695 29.030 29.700 0.042 0.000 0.743 90 E HN 0.499 nan 8.360 nan 0.000 0.453 91 L N -0.119 121.113 121.223 0.014 0.000 2.017 91 L HA -0.151 4.189 4.340 0.000 0.000 0.208 91 L C 2.031 178.843 176.870 -0.097 0.000 1.073 91 L CA 2.114 56.934 54.840 -0.033 0.000 0.745 91 L CB -0.541 41.521 42.059 0.006 0.000 0.894 91 L HN 0.233 nan 8.230 nan 0.000 0.432 92 H N -2.157 116.896 119.070 -0.028 0.000 2.423 92 H HA -0.153 4.403 4.556 0.000 0.000 0.297 92 H C 2.349 177.586 175.328 -0.152 0.000 1.075 92 H CA 1.651 57.724 56.048 0.041 0.000 1.342 92 H CB -0.456 29.521 29.762 0.357 0.000 1.395 92 H HN 0.567 nan 8.280 nan 0.000 0.530 93 C N 0.191 119.221 119.300 -0.449 0.000 2.508 93 C HA -0.109 4.351 4.460 0.000 0.000 0.280 93 C C 2.561 177.253 174.990 -0.497 0.000 1.262 93 C CA 1.698 60.199 59.018 -0.862 0.000 1.706 93 C CB -0.450 26.482 27.740 -1.347 0.000 2.078 93 C HN 0.655 nan 8.230 nan 0.000 0.480 94 D N -0.744 119.405 120.400 -0.418 0.000 2.240 94 D HA -0.001 4.639 4.640 0.000 0.000 0.206 94 D C 2.240 178.259 176.300 -0.468 0.000 0.963 94 D CA 0.949 54.740 54.000 -0.350 0.000 0.863 94 D CB 0.069 40.772 40.800 -0.162 0.000 0.973 94 D HN 0.324 nan 8.370 nan 0.000 0.501 95 K N -0.276 119.890 120.400 -0.388 0.000 2.244 95 K HA 0.202 4.522 4.320 0.000 0.000 0.200 95 K C 1.929 178.319 176.600 -0.351 0.000 1.052 95 K CA 0.361 56.463 56.287 -0.308 0.000 0.980 95 K CB 0.191 32.597 32.500 -0.156 0.000 0.838 95 K HN 0.257 nan 8.250 nan 0.000 0.481 96 L N 0.089 121.104 121.223 -0.346 0.000 2.463 96 L HA 0.137 4.477 4.340 0.000 0.000 0.219 96 L C -0.227 176.612 176.870 -0.053 0.000 1.088 96 L CA 0.005 54.728 54.840 -0.194 0.000 0.849 96 L CB -0.374 41.539 42.059 -0.243 0.000 1.012 96 L HN 0.298 nan 8.230 nan 0.000 0.468 97 H N -0.329 118.752 119.070 0.018 0.000 2.692 97 H HA -0.107 4.449 4.556 0.000 0.000 0.316 97 H C -0.377 175.060 175.328 0.183 0.000 1.176 97 H CA 0.148 56.247 56.048 0.085 0.000 1.142 97 H CB -1.975 27.833 29.762 0.076 0.000 1.475 97 H HN 0.059 nan 8.280 nan 0.000 0.423 98 V N 1.587 121.601 119.914 0.166 0.000 2.364 98 V HA 0.038 4.158 4.120 0.000 0.000 0.272 98 V C 0.927 177.043 176.094 0.037 0.000 1.036 98 V CA -0.632 61.638 62.300 -0.050 0.000 0.880 98 V CB 1.784 33.417 31.823 -0.317 0.000 0.991 98 V HN 0.298 nan 8.190 nan 0.000 0.460 99 D N 7.738 128.172 120.400 0.056 0.000 2.487 99 D HA 0.051 4.691 4.640 0.000 0.000 0.243 99 D C -1.511 174.547 176.300 -0.404 0.000 1.154 99 D CA -1.485 52.477 54.000 -0.064 0.000 0.876 99 D CB 1.766 42.589 40.800 0.039 0.000 1.161 99 D HN 0.243 nan 8.370 nan 0.000 0.478 100 P HA -0.118 nan 4.420 nan 0.000 0.225 100 P C 0.936 177.957 177.300 -0.465 0.000 1.148 100 P CA 0.648 63.303 63.100 -0.741 0.000 0.779 100 P CB 0.269 31.673 31.700 -0.493 0.000 0.780 101 E N 0.700 120.734 120.200 -0.278 0.000 2.171 101 E HA -0.230 4.120 4.350 0.000 0.000 0.197 101 E C 1.481 177.981 176.600 -0.168 0.000 0.997 101 E CA 1.656 57.965 56.400 -0.152 0.000 0.810 101 E CB -1.083 28.576 29.700 -0.069 0.000 0.738 101 E HN 0.276 nan 8.360 nan 0.000 0.467 102 N N -1.051 117.484 118.700 -0.276 0.000 2.149 102 N HA -0.140 4.600 4.740 0.000 0.000 0.188 102 N C 1.195 176.616 175.510 -0.149 0.000 1.019 102 N CA 1.400 54.318 53.050 -0.221 0.000 0.857 102 N CB -0.231 38.087 38.487 -0.281 0.000 0.997 102 N HN 0.168 nan 8.380 nan 0.000 0.426 103 F N 0.911 120.818 119.950 -0.072 0.000 2.186 103 F HA -0.028 4.499 4.527 -0.000 0.000 0.299 103 F C 2.419 178.177 175.800 -0.069 0.000 1.090 103 F CA 0.766 58.714 58.000 -0.088 0.000 1.307 103 F CB -0.743 38.176 39.000 -0.134 0.000 1.019 103 F HN 0.033 nan 8.300 nan 0.000 0.489 104 R N 1.070 121.620 120.500 0.083 0.000 2.075 104 R HA -0.083 4.257 4.340 0.000 0.000 0.232 104 R C 1.877 178.173 176.300 -0.007 0.000 1.126 104 R CA 1.418 57.539 56.100 0.034 0.000 0.963 104 R CB -1.006 29.298 30.300 0.007 0.000 0.858 104 R HN 0.321 nan 8.270 nan 0.000 0.435 105 L N 0.383 121.564 121.223 -0.070 0.000 2.042 105 L HA -0.140 4.200 4.340 0.000 0.000 0.210 105 L C 2.424 179.277 176.870 -0.028 0.000 1.076 105 L CA 1.049 55.795 54.840 -0.156 0.000 0.749 105 L CB -0.572 41.288 42.059 -0.331 0.000 0.893 105 L HN 0.282 nan 8.230 nan 0.000 0.432 106 L N 0.076 121.309 121.223 0.016 0.000 2.093 106 L HA -0.024 4.316 4.340 0.000 0.000 0.208 106 L C 2.341 179.223 176.870 0.020 0.000 1.085 106 L CA 1.877 56.741 54.840 0.039 0.000 0.755 106 L CB -0.866 41.230 42.059 0.062 0.000 0.904 106 L HN 0.110 nan 8.230 nan 0.000 0.435 107 G N -0.607 108.212 108.800 0.032 0.000 2.418 107 G HA2 -0.298 3.662 3.960 0.000 0.000 0.217 107 G HA3 -0.298 3.662 3.960 0.000 0.000 0.217 107 G C 1.416 176.352 174.900 0.060 0.000 1.158 107 G CA 0.851 45.974 45.100 0.038 0.000 0.771 107 G HN 0.444 nan 8.290 nan 0.000 0.545 108 N N 0.201 118.940 118.700 0.066 0.000 2.270 108 N HA -0.055 4.685 4.740 0.000 0.000 0.181 108 N C 2.332 177.896 175.510 0.090 0.000 1.016 108 N CA 0.763 53.866 53.050 0.089 0.000 0.870 108 N CB -0.302 38.239 38.487 0.090 0.000 0.979 108 N HN 0.186 nan 8.380 nan 0.000 0.431 109 V N 1.539 121.507 119.914 0.090 0.000 2.343 109 V HA -0.179 3.941 4.120 0.000 0.000 0.247 109 V C 2.384 178.486 176.094 0.013 0.000 1.051 109 V CA 0.995 63.335 62.300 0.068 0.000 1.036 109 V CB -0.531 31.344 31.823 0.086 0.000 0.654 109 V HN 0.190 nan 8.190 nan 0.000 0.451 110 L N 0.172 121.392 121.223 -0.004 0.000 2.013 110 L HA -0.160 4.180 4.340 0.000 0.000 0.212 110 L C 2.378 179.229 176.870 -0.032 0.000 1.073 110 L CA 1.978 56.795 54.840 -0.038 0.000 0.753 110 L CB -0.629 41.374 42.059 -0.093 0.000 0.890 110 L HN 0.144 nan 8.230 nan 0.000 0.432 111 V N -1.093 118.838 119.914 0.028 0.000 2.332 111 V HA -0.382 3.738 4.120 0.000 0.000 0.248 111 V C 2.646 178.687 176.094 -0.089 0.000 1.055 111 V CA 1.969 64.292 62.300 0.038 0.000 1.038 111 V CB -0.968 30.976 31.823 0.202 0.000 0.651 111 V HN 0.666 nan 8.190 nan 0.000 0.450 112 C N -0.763 118.522 119.300 -0.025 0.000 2.429 112 C HA -0.095 4.365 4.460 0.000 0.000 0.277 112 C C 2.751 177.698 174.990 -0.072 0.000 1.262 112 C CA 0.776 59.772 59.018 -0.038 0.000 1.733 112 C CB -0.852 26.882 27.740 -0.010 0.000 2.010 112 C HN 0.449 nan 8.230 nan 0.000 0.483 113 V N 1.039 120.910 119.914 -0.072 0.000 2.343 113 V HA -0.213 3.907 4.120 0.000 0.000 0.247 113 V C 2.345 178.370 176.094 -0.116 0.000 1.051 113 V CA 1.828 64.095 62.300 -0.054 0.000 1.036 113 V CB -0.625 31.162 31.823 -0.060 0.000 0.654 113 V HN 0.551 nan 8.190 nan 0.000 0.451 114 L N 0.136 121.216 121.223 -0.238 0.000 2.042 114 L HA -0.178 4.162 4.340 0.000 0.000 0.210 114 L C 2.713 179.288 176.870 -0.491 0.000 1.076 114 L CA 1.667 56.298 54.840 -0.347 0.000 0.749 114 L CB -0.815 40.905 42.059 -0.565 0.000 0.893 114 L HN 0.366 nan 8.230 nan 0.000 0.432 115 A N -1.227 121.185 122.820 -0.679 0.000 1.930 115 A HA -0.256 4.064 4.320 0.000 0.000 0.217 115 A C 2.240 179.815 177.584 -0.015 0.000 1.175 115 A CA 1.508 53.349 52.037 -0.327 0.000 0.627 115 A CB -0.911 18.032 19.000 -0.094 0.000 0.815 115 A HN 0.520 nan 8.150 nan 0.000 0.443 116 H N -2.030 116.969 119.070 -0.118 0.000 2.353 116 H HA -0.220 4.336 4.556 0.000 0.000 0.300 116 H C 2.183 177.461 175.328 -0.084 0.000 1.090 116 H CA 1.947 57.950 56.048 -0.074 0.000 1.327 116 H CB -0.042 29.677 29.762 -0.070 0.000 1.383 116 H HN 0.728 nan 8.280 nan 0.000 0.508 117 H N -0.433 118.471 119.070 -0.277 0.000 2.299 117 H HA -0.106 4.450 4.556 0.000 0.000 0.302 117 H C 1.572 176.654 175.328 -0.409 0.000 1.078 117 H CA 2.134 57.906 56.048 -0.459 0.000 1.323 117 H CB -0.303 29.096 29.762 -0.605 0.000 1.381 117 H HN 0.232 nan 8.280 nan 0.000 0.498 118 F N 0.129 119.961 119.950 -0.196 0.000 2.743 118 F HA 0.202 4.729 4.527 -0.000 0.000 0.297 118 F C 2.064 177.821 175.800 -0.071 0.000 1.131 118 F CA 0.702 58.611 58.000 -0.152 0.000 1.426 118 F CB -0.221 38.796 39.000 0.029 0.000 1.116 118 F HN 0.508 nan 8.300 nan 0.000 0.583 119 G N 1.670 110.531 108.800 0.101 0.000 2.611 119 G HA2 -0.460 3.500 3.960 0.000 0.000 0.301 119 G HA3 -0.460 3.500 3.960 0.000 0.000 0.301 119 G C 1.512 176.506 174.900 0.157 0.000 1.233 119 G CA 0.702 45.861 45.100 0.097 0.000 0.993 119 G HN 0.354 nan 8.290 nan 0.000 0.553 120 K N 1.621 122.085 120.400 0.107 0.000 2.280 120 K HA -0.109 4.211 4.320 0.000 0.000 0.202 120 K C 2.100 178.765 176.600 0.109 0.000 1.047 120 K CA 2.343 58.689 56.287 0.098 0.000 0.942 120 K CB -0.270 32.266 32.500 0.060 0.000 0.739 120 K HN 0.742 nan 8.250 nan 0.000 0.457 121 E N 0.137 120.416 120.200 0.133 0.000 2.204 121 E HA -0.156 4.194 4.350 0.000 0.000 0.195 121 E C -0.135 176.536 176.600 0.118 0.000 0.990 121 E CA 0.339 56.805 56.400 0.110 0.000 0.821 121 E CB -0.115 29.663 29.700 0.130 0.000 0.750 121 E HN 0.322 nan 8.360 nan 0.000 0.477 122 F N 2.778 122.747 119.950 0.033 0.000 2.661 122 F HA 0.086 4.613 4.527 -0.000 0.000 0.356 122 F C 0.143 175.961 175.800 0.030 0.000 1.244 122 F CA -0.213 57.797 58.000 0.017 0.000 1.290 122 F CB -0.420 38.625 39.000 0.076 0.000 1.677 122 F HN -0.157 nan 8.300 nan 0.000 0.649 123 T N 1.776 116.247 114.554 -0.139 0.000 2.813 123 T HA 0.200 4.550 4.350 0.000 0.000 0.297 123 T C -1.538 173.052 174.700 -0.184 0.000 1.036 123 T CA -1.438 60.600 62.100 -0.104 0.000 1.044 123 T CB 1.065 69.890 68.868 -0.071 0.000 0.993 123 T HN 0.166 nan 8.240 nan 0.000 0.535 124 P HA -0.034 nan 4.420 nan 0.000 0.215 124 P C -1.445 175.790 177.300 -0.107 0.000 1.157 124 P CA 1.282 64.331 63.100 -0.085 0.000 0.874 124 P CB -1.196 30.486 31.700 -0.030 0.000 0.790 125 P HA -0.097 nan 4.420 nan 0.000 0.217 125 P C 1.613 178.849 177.300 -0.106 0.000 1.150 125 P CA 0.989 64.043 63.100 -0.075 0.000 0.832 125 P CB -0.430 31.240 31.700 -0.051 0.000 0.787 126 V N -0.038 119.768 119.914 -0.180 0.000 2.358 126 V HA -0.265 3.855 4.120 0.000 0.000 0.246 126 V C 2.722 178.639 176.094 -0.294 0.000 1.047 126 V CA 1.873 64.049 62.300 -0.207 0.000 1.035 126 V CB -1.196 30.460 31.823 -0.278 0.000 0.658 126 V HN 0.191 nan 8.190 nan 0.000 0.452 127 Q N 0.054 119.499 119.800 -0.592 0.000 2.061 127 Q HA -0.250 4.090 4.340 0.000 0.000 0.204 127 Q C 2.256 178.237 176.000 -0.032 0.000 0.984 127 Q CA 2.203 57.755 55.803 -0.418 0.000 0.846 127 Q CB -0.296 28.268 28.738 -0.291 0.000 0.902 127 Q HN 0.624 nan 8.270 nan 0.000 0.421 128 A N 0.736 123.530 122.820 -0.043 0.000 1.908 128 A HA -0.141 4.179 4.320 0.000 0.000 0.218 128 A C 2.281 179.880 177.584 0.024 0.000 1.181 128 A CA 1.780 53.822 52.037 0.008 0.000 0.627 128 A CB -0.969 18.026 19.000 -0.007 0.000 0.818 128 A HN 0.583 nan 8.150 nan 0.000 0.445 129 A N -1.561 121.264 122.820 0.009 0.000 1.902 129 A HA -0.093 4.228 4.320 0.000 0.000 0.217 129 A C 2.090 179.654 177.584 -0.033 0.000 1.181 129 A CA 1.546 53.567 52.037 -0.026 0.000 0.623 129 A CB -0.806 18.160 19.000 -0.056 0.000 0.818 129 A HN 0.586 nan 8.150 nan 0.000 0.443 130 Y N 0.212 120.542 120.300 0.050 0.000 2.293 130 Y HA -0.192 4.358 4.550 -0.000 0.000 0.291 130 Y C 2.839 178.821 175.900 0.137 0.000 1.137 130 Y CA 1.596 59.782 58.100 0.143 0.000 1.202 130 Y CB -0.001 38.633 38.460 0.290 0.000 0.990 130 Y HN 0.327 nan 8.280 nan 0.000 0.537 131 Q N 0.508 120.441 119.800 0.222 0.000 2.084 131 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 131 Q C 2.033 178.088 176.000 0.091 0.000 0.978 131 Q CA 1.360 57.255 55.803 0.154 0.000 0.844 131 Q CB -0.318 28.491 28.738 0.119 0.000 0.898 131 Q HN 0.506 nan 8.270 nan 0.000 0.426 132 K N 0.074 120.503 120.400 0.048 0.000 2.063 132 K HA -0.114 4.206 4.320 0.000 0.000 0.208 132 K C 2.228 178.822 176.600 -0.010 0.000 1.048 132 K CA 1.366 57.658 56.287 0.009 0.000 0.928 132 K CB -0.110 32.380 32.500 -0.018 0.000 0.713 132 K HN -0.001 nan 8.250 nan 0.000 0.442 133 V N 1.304 121.199 119.914 -0.032 0.000 2.261 133 V HA -0.236 3.884 4.120 0.000 0.000 0.246 133 V C 2.401 178.522 176.094 0.045 0.000 1.047 133 V CA 1.982 64.246 62.300 -0.061 0.000 1.015 133 V CB -0.621 31.102 31.823 -0.167 0.000 0.642 133 V HN 0.267 nan 8.190 nan 0.000 0.446 134 V N -0.497 119.512 119.914 0.159 0.000 2.407 134 V HA -0.139 3.981 4.120 0.000 0.000 0.248 134 V C 2.463 178.609 176.094 0.087 0.000 1.055 134 V CA 1.940 64.354 62.300 0.190 0.000 1.049 134 V CB -1.358 30.585 31.823 0.200 0.000 0.662 134 V HN 0.387 nan 8.190 nan 0.000 0.455 135 A N 1.389 124.245 122.820 0.060 0.000 1.898 135 A HA 0.074 4.394 4.320 0.000 0.000 0.216 135 A C 2.421 180.003 177.584 -0.003 0.000 1.181 135 A CA 1.928 53.983 52.037 0.030 0.000 0.620 135 A CB -1.537 17.481 19.000 0.031 0.000 0.819 135 A HN 0.720 nan 8.150 nan 0.000 0.442 136 G N -0.625 108.163 108.800 -0.020 0.000 2.422 136 G HA2 -0.103 3.857 3.960 0.000 0.000 0.218 136 G HA3 -0.103 3.857 3.960 0.000 0.000 0.218 136 G C 1.493 176.335 174.900 -0.097 0.000 1.146 136 G CA 1.273 46.342 45.100 -0.051 0.000 0.769 136 G HN 0.318 nan 8.290 nan 0.000 0.547 137 V N 1.397 121.233 119.914 -0.131 0.000 2.358 137 V HA -0.067 4.053 4.120 0.000 0.000 0.246 137 V C 3.309 179.196 176.094 -0.344 0.000 1.047 137 V CA 1.893 64.005 62.300 -0.312 0.000 1.035 137 V CB -0.767 30.889 31.823 -0.278 0.000 0.658 137 V HN 0.466 nan 8.190 nan 0.000 0.452 138 A N 0.461 123.185 122.820 -0.159 0.000 1.883 138 A HA -0.294 4.026 4.320 0.000 0.000 0.217 138 A C 2.031 179.583 177.584 -0.054 0.000 1.186 138 A CA 2.427 54.418 52.037 -0.078 0.000 0.624 138 A CB -0.923 18.109 19.000 0.053 0.000 0.822 138 A HN 0.695 nan 8.150 nan 0.000 0.444 139 N N -0.040 118.635 118.700 -0.042 0.000 2.166 139 N HA -0.073 4.667 4.740 0.000 0.000 0.186 139 N C 1.938 177.445 175.510 -0.004 0.000 1.019 139 N CA 1.036 54.082 53.050 -0.007 0.000 0.856 139 N CB -0.246 38.237 38.487 -0.006 0.000 0.993 139 N HN 0.515 nan 8.380 nan 0.000 0.426 140 A N 1.128 123.903 122.820 -0.074 0.000 1.898 140 A HA -0.058 4.262 4.320 0.000 0.000 0.216 140 A C 2.104 179.681 177.584 -0.011 0.000 1.181 140 A CA 0.963 52.979 52.037 -0.034 0.000 0.620 140 A CB -0.653 18.337 19.000 -0.016 0.000 0.819 140 A HN 0.180 nan 8.150 nan 0.000 0.442 141 L N -0.911 120.176 121.223 -0.227 0.000 2.201 141 L HA -0.142 4.198 4.340 0.000 0.000 0.212 141 L C 2.827 179.744 176.870 0.077 0.000 1.105 141 L CA 0.855 55.517 54.840 -0.297 0.000 0.775 141 L CB -0.286 41.131 42.059 -1.070 0.000 0.913 141 L HN 0.445 nan 8.230 nan 0.000 0.440 142 A N -1.512 121.369 122.820 0.101 0.000 2.123 142 A HA -0.180 4.140 4.320 0.000 0.000 0.214 142 A C 1.953 179.678 177.584 0.235 0.000 1.152 142 A CA 0.680 52.767 52.037 0.084 0.000 0.728 142 A CB -0.580 18.413 19.000 -0.012 0.000 0.814 142 A HN 0.416 nan 8.150 nan 0.000 0.464 143 H N 0.363 119.520 119.070 0.145 0.000 2.421 143 H HA 0.016 4.572 4.556 0.001 0.000 0.298 143 H C 1.196 176.634 175.328 0.184 0.000 1.087 143 H CA 1.672 57.799 56.048 0.132 0.000 1.330 143 H CB 0.259 30.072 29.762 0.085 0.000 1.388 143 H HN 0.157 nan 8.280 nan 0.000 0.526 144 K N 0.237 120.764 120.400 0.212 0.000 2.417 144 K HA 0.013 4.333 4.320 0.000 0.000 0.196 144 K C -0.544 176.202 176.600 0.244 0.000 1.023 144 K CA -0.177 56.200 56.287 0.149 0.000 1.122 144 K CB -0.211 32.379 32.500 0.150 0.000 0.850 144 K HN 0.279 nan 8.250 nan 0.000 0.521 145 Y N 1.899 122.251 120.300 0.087 0.000 2.597 145 Y HA -0.040 4.510 4.550 0.000 0.000 0.336 145 Y C 1.178 177.133 175.900 0.091 0.000 1.216 145 Y CA 0.391 58.520 58.100 0.049 0.000 1.463 145 Y CB 0.289 38.770 38.460 0.034 0.000 1.303 145 Y HN 0.308 nan 8.280 nan 0.000 0.576 146 H N 0.000 119.129 119.070 0.098 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 146 H CA 0.000 56.084 56.048 0.059 0.000 1.023 146 H CB 0.000 29.771 29.762 0.016 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496