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 3ofz_1_J DATA FIRST_RESID 1 DATA SEQUENCE MKTFTAKPET VKRDWYVVDA TGKTLGRLAT ELARRLRGKH KAEYTPHVDT DATA SEQUENCE GDYIIVLNAD KVAVTGNKRT DKVYYHHTGH IGGIKQATFE EMIARRPERV DATA SEQUENCE IEIAVKGMLP KGPLGRAMFR KLKVYAGNEH NHAAQQPQVL DI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.337 176.300 0.062 0.000 1.140 1 M CA 0.000 55.328 55.300 0.046 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 K N 0.326 120.760 120.400 0.057 0.000 2.558 2 K HA -0.044 4.276 4.320 0.000 0.000 0.269 2 K C -0.528 176.141 176.600 0.115 0.000 0.999 2 K CA 0.898 57.226 56.287 0.068 0.000 1.103 2 K CB -1.033 31.499 32.500 0.053 0.000 0.800 2 K HN 0.670 nan 8.250 nan 0.000 0.475 3 T N 1.957 116.593 114.554 0.136 0.000 2.928 3 T HA 0.165 4.515 4.350 0.000 0.000 0.305 3 T C 0.441 175.349 174.700 0.347 0.000 1.035 3 T CA -0.814 61.438 62.100 0.254 0.000 1.145 3 T CB 0.075 69.064 68.868 0.202 0.000 0.963 3 T HN 0.444 nan 8.240 nan 0.000 0.545 4 F N 2.428 122.538 119.950 0.267 0.000 2.607 4 F HA 0.309 4.836 4.527 0.000 0.000 0.374 4 F C 0.244 176.129 175.800 0.142 0.000 1.104 4 F CA -0.072 57.989 58.000 0.101 0.000 1.296 4 F CB 0.094 39.040 39.000 -0.091 0.000 1.085 4 F HN 0.555 nan 8.300 nan 0.000 0.584 5 T N 6.410 120.448 114.554 -0.861 0.000 2.797 5 T HA 0.639 4.989 4.350 0.000 0.000 0.279 5 T C -0.268 173.671 174.700 -1.268 0.000 0.991 5 T CA -0.170 61.431 62.100 -0.832 0.000 0.979 5 T CB 0.896 69.648 68.868 -0.193 0.000 0.943 5 T HN 0.950 nan 8.240 nan 0.000 0.444 6 A N 4.243 126.464 122.820 -1.000 0.000 2.498 6 A HA 0.439 4.759 4.320 0.000 0.000 0.239 6 A C 0.119 177.545 177.584 -0.264 0.000 1.068 6 A CA -0.017 51.759 52.037 -0.435 0.000 0.766 6 A CB -0.015 18.891 19.000 -0.156 0.000 1.003 6 A HN 0.811 nan 8.150 nan 0.000 0.497 7 K N 2.807 123.137 120.400 -0.117 0.000 2.426 7 K HA 0.481 4.801 4.320 0.000 0.000 0.254 7 K C -2.786 173.803 176.600 -0.018 0.000 0.936 7 K CA -1.955 54.296 56.287 -0.059 0.000 0.801 7 K CB 1.867 34.349 32.500 -0.029 0.000 1.139 7 K HN 0.180 nan 8.250 nan 0.000 0.424 8 P HA -0.270 nan 4.420 nan 0.000 0.222 8 P C 0.512 177.826 177.300 0.023 0.000 1.154 8 P CA 1.486 64.588 63.100 0.004 0.000 0.874 8 P CB 0.250 31.959 31.700 0.016 0.000 0.787 9 E N -1.593 118.622 120.200 0.025 0.000 2.394 9 E HA 0.034 4.384 4.350 0.000 0.000 0.191 9 E C 0.701 177.322 176.600 0.035 0.000 1.044 9 E CA 0.490 56.910 56.400 0.033 0.000 0.939 9 E CB -0.842 28.876 29.700 0.030 0.000 1.089 9 E HN 0.287 nan 8.360 nan 0.000 0.456 10 T N -4.653 109.923 114.554 0.037 0.000 3.073 10 T HA 0.173 4.523 4.350 0.000 0.000 0.264 10 T C 0.458 175.186 174.700 0.047 0.000 0.893 10 T CA -0.037 62.088 62.100 0.042 0.000 0.863 10 T CB -0.253 68.643 68.868 0.046 0.000 1.247 10 T HN -0.108 nan 8.240 nan 0.000 0.546 11 V N 2.870 122.810 119.914 0.044 0.000 2.694 11 V HA 0.167 4.287 4.120 0.000 0.000 0.306 11 V C 1.661 177.793 176.094 0.062 0.000 1.054 11 V CA 0.185 62.512 62.300 0.045 0.000 1.161 11 V CB 0.760 32.601 31.823 0.029 0.000 0.916 11 V HN 0.348 nan 8.190 nan 0.000 0.490 12 K N 2.762 123.198 120.400 0.061 0.000 2.128 12 K HA 0.018 4.338 4.320 0.000 0.000 0.202 12 K C 1.153 177.828 176.600 0.125 0.000 1.050 12 K CA 0.335 56.670 56.287 0.079 0.000 0.966 12 K CB 0.136 32.670 32.500 0.056 0.000 0.759 12 K HN 0.767 nan 8.250 nan 0.000 0.454 13 R N -0.058 120.513 120.500 0.118 0.000 4.022 13 R HA -0.187 4.153 4.340 0.000 0.000 0.233 13 R C -0.625 175.799 176.300 0.207 0.000 0.305 13 R CA 1.882 58.083 56.100 0.169 0.000 0.879 13 R CB -2.047 28.455 30.300 0.336 0.000 0.973 13 R HN 0.512 nan 8.270 nan 0.000 0.570 14 D N -2.516 118.044 120.400 0.266 0.000 10.666 14 D HA -0.096 4.544 4.640 0.000 0.000 0.318 14 D C -1.014 175.378 176.300 0.152 0.000 3.151 14 D CA 1.114 55.245 54.000 0.218 0.000 2.791 14 D CB -0.759 40.127 40.800 0.144 0.000 1.234 14 D HN 0.266 nan 8.370 nan 0.000 0.951 15 W N 0.924 122.136 121.300 -0.147 0.000 2.570 15 W HA 0.675 5.335 4.660 0.000 0.000 0.337 15 W C 0.012 176.279 176.519 -0.420 0.000 1.067 15 W CA -0.115 57.161 57.345 -0.114 0.000 1.229 15 W CB 0.952 30.339 29.460 -0.121 0.000 1.355 15 W HN 0.271 nan 8.180 nan 0.000 0.555 16 Y N 0.246 120.660 120.300 0.189 0.000 2.625 16 Y HA 0.645 5.195 4.550 0.000 0.000 0.338 16 Y C -0.453 175.480 175.900 0.054 0.000 1.123 16 Y CA -1.433 56.727 58.100 0.100 0.000 1.046 16 Y CB 1.587 40.071 38.460 0.040 0.000 1.299 16 Y HN 0.023 nan 8.280 nan 0.000 0.464 17 V N 1.430 121.461 119.914 0.195 0.000 2.789 17 V HA 0.792 4.912 4.120 0.000 0.000 0.311 17 V C -1.155 174.979 176.094 0.067 0.000 1.073 17 V CA -0.943 61.394 62.300 0.061 0.000 0.921 17 V CB 1.868 33.693 31.823 0.004 0.000 1.009 17 V HN 0.487 nan 8.190 nan 0.000 0.426 18 V N 1.773 121.703 119.914 0.026 0.000 2.623 18 V HA 0.416 4.536 4.120 0.000 0.000 0.304 18 V C -1.148 174.958 176.094 0.021 0.000 1.054 18 V CA -0.398 61.917 62.300 0.024 0.000 0.882 18 V CB 2.100 33.926 31.823 0.006 0.000 1.002 18 V HN 0.994 nan 8.190 nan 0.000 0.424 19 D N 3.883 124.300 120.400 0.027 0.000 2.365 19 D HA 0.424 5.064 4.640 0.000 0.000 0.237 19 D C 0.857 177.176 176.300 0.032 0.000 1.190 19 D CA -0.060 53.959 54.000 0.032 0.000 0.867 19 D CB 1.815 42.635 40.800 0.034 0.000 1.050 19 D HN 0.675 nan 8.370 nan 0.000 0.491 20 A N 3.529 126.372 122.820 0.037 0.000 2.258 20 A HA 0.018 4.338 4.320 0.000 0.000 0.206 20 A C 1.721 179.332 177.584 0.045 0.000 1.222 20 A CA 0.319 52.380 52.037 0.039 0.000 0.822 20 A CB -0.444 18.584 19.000 0.046 0.000 0.804 20 A HN 0.587 nan 8.150 nan 0.000 0.483 21 T N 0.239 114.819 114.554 0.042 0.000 4.341 21 T HA -0.005 4.345 4.350 0.000 0.000 0.204 21 T C 1.866 176.592 174.700 0.043 0.000 1.078 21 T CA 1.433 63.559 62.100 0.044 0.000 1.921 21 T CB -0.658 68.233 68.868 0.038 0.000 1.129 21 T HN 0.506 nan 8.240 nan 0.000 0.308 22 G N 1.890 110.711 108.800 0.035 0.000 2.916 22 G HA2 -0.014 3.946 3.960 0.000 0.000 0.205 22 G HA3 -0.014 3.946 3.960 0.000 0.000 0.205 22 G C 0.210 175.127 174.900 0.028 0.000 1.163 22 G CA 0.208 45.327 45.100 0.031 0.000 0.821 22 G HN 0.418 nan 8.290 nan 0.000 0.515 23 K N 0.584 121.003 120.400 0.031 0.000 2.298 23 K HA 0.211 4.531 4.320 0.000 0.000 0.280 23 K C 0.192 176.809 176.600 0.029 0.000 1.032 23 K CA -0.219 56.083 56.287 0.025 0.000 0.958 23 K CB 1.149 33.663 32.500 0.023 0.000 0.978 23 K HN 0.009 nan 8.250 nan 0.000 0.472 24 T N 4.245 118.809 114.554 0.017 0.000 2.848 24 T HA 0.025 4.375 4.350 0.000 0.000 0.283 24 T C 0.404 175.117 174.700 0.022 0.000 0.919 24 T CA -0.713 61.394 62.100 0.011 0.000 1.071 24 T CB -0.268 68.598 68.868 -0.004 0.000 0.912 24 T HN 0.435 nan 8.240 nan 0.000 0.570 25 L N 5.639 126.890 121.223 0.047 0.000 2.771 25 L HA 0.164 4.504 4.340 0.000 0.000 0.278 25 L C 1.275 178.178 176.870 0.054 0.000 1.175 25 L CA 2.248 57.132 54.840 0.074 0.000 0.973 25 L CB -0.918 41.229 42.059 0.147 0.000 1.286 25 L HN 1.116 nan 8.230 nan 0.000 0.481 26 G N 4.808 113.632 108.800 0.041 0.000 2.339 26 G HA2 -0.267 3.693 3.960 0.000 0.000 0.209 26 G HA3 -0.267 3.693 3.960 0.000 0.000 0.209 26 G C 1.184 176.090 174.900 0.010 0.000 1.015 26 G CA 0.284 45.403 45.100 0.031 0.000 0.635 26 G HN 0.644 nan 8.290 nan 0.000 0.499 27 R N -0.247 120.256 120.500 0.005 0.000 2.236 27 R HA 0.291 4.631 4.340 0.000 0.000 0.208 27 R C 2.431 178.726 176.300 -0.009 0.000 1.036 27 R CA 1.207 57.304 56.100 -0.005 0.000 1.001 27 R CB -0.121 30.176 30.300 -0.006 0.000 0.896 27 R HN 0.441 nan 8.270 nan 0.000 0.464 28 L N 0.424 121.647 121.223 -0.001 0.000 2.071 28 L HA 0.124 4.464 4.340 0.000 0.000 0.201 28 L C 2.191 179.051 176.870 -0.017 0.000 1.076 28 L CA 1.785 56.621 54.840 -0.007 0.000 0.755 28 L CB -0.934 41.130 42.059 0.008 0.000 0.915 28 L HN 0.041 nan 8.230 nan 0.000 0.445 29 A N -0.814 122.006 122.820 -0.001 0.000 1.894 29 A HA -0.353 3.967 4.320 0.000 0.000 0.220 29 A C 2.300 179.867 177.584 -0.028 0.000 1.237 29 A CA 3.039 55.072 52.037 -0.006 0.000 0.660 29 A CB -1.614 17.399 19.000 0.022 0.000 0.835 29 A HN 0.556 nan 8.150 nan 0.000 0.461 30 T N -0.715 113.826 114.554 -0.022 0.000 2.565 30 T HA -0.225 4.125 4.350 0.000 0.000 0.265 30 T C 1.924 176.584 174.700 -0.066 0.000 1.082 30 T CA 1.858 63.937 62.100 -0.036 0.000 1.173 30 T CB -0.372 68.480 68.868 -0.028 0.000 0.864 30 T HN 0.530 nan 8.240 nan 0.000 0.425 31 E N 0.582 120.738 120.200 -0.073 0.000 2.118 31 E HA -0.074 4.276 4.350 0.000 0.000 0.195 31 E C 2.358 178.869 176.600 -0.148 0.000 0.992 31 E CA 0.743 57.077 56.400 -0.110 0.000 0.804 31 E CB -0.414 29.229 29.700 -0.096 0.000 0.741 31 E HN 0.497 nan 8.360 nan 0.000 0.458 32 L N 0.193 121.343 121.223 -0.121 0.000 1.971 32 L HA -0.245 4.095 4.340 0.000 0.000 0.215 32 L C 2.623 179.397 176.870 -0.160 0.000 1.072 32 L CA 1.574 56.329 54.840 -0.142 0.000 0.758 32 L CB -0.740 41.251 42.059 -0.114 0.000 0.889 32 L HN 0.089 nan 8.230 nan 0.000 0.433 33 A N 0.702 123.450 122.820 -0.121 0.000 1.940 33 A HA -0.224 4.096 4.320 0.000 0.000 0.219 33 A C 2.314 179.819 177.584 -0.131 0.000 1.176 33 A CA 1.932 53.904 52.037 -0.107 0.000 0.631 33 A CB -0.585 18.381 19.000 -0.058 0.000 0.814 33 A HN 0.558 nan 8.150 nan 0.000 0.446 34 R N -0.521 119.884 120.500 -0.157 0.000 2.073 34 R HA -0.044 4.296 4.340 0.000 0.000 0.229 34 R C 2.201 178.313 176.300 -0.313 0.000 1.120 34 R CA 1.138 57.127 56.100 -0.185 0.000 0.967 34 R CB -0.478 29.718 30.300 -0.173 0.000 0.862 34 R HN 0.444 nan 8.270 nan 0.000 0.436 35 R N 0.746 120.987 120.500 -0.432 0.000 2.073 35 R HA -0.049 4.291 4.340 0.000 0.000 0.234 35 R C 2.184 178.329 176.300 -0.258 0.000 1.134 35 R CA 1.018 56.761 56.100 -0.595 0.000 0.952 35 R CB -0.641 29.360 30.300 -0.498 0.000 0.850 35 R HN 0.075 nan 8.270 nan 0.000 0.433 36 L N 1.189 122.283 121.223 -0.216 0.000 2.211 36 L HA -0.201 4.139 4.340 0.000 0.000 0.216 36 L C 2.164 178.956 176.870 -0.130 0.000 1.092 36 L CA 1.700 56.432 54.840 -0.180 0.000 0.767 36 L CB -0.613 41.344 42.059 -0.169 0.000 0.894 36 L HN 0.159 nan 8.230 nan 0.000 0.437 37 R N -1.439 118.996 120.500 -0.107 0.000 2.362 37 R HA 0.199 4.539 4.340 0.000 0.000 0.227 37 R C 1.321 177.618 176.300 -0.005 0.000 0.905 37 R CA 0.728 56.795 56.100 -0.056 0.000 1.067 37 R CB 0.205 30.478 30.300 -0.046 0.000 1.078 37 R HN 0.318 nan 8.270 nan 0.000 0.516 38 G N 1.457 110.284 108.800 0.045 0.000 2.162 38 G HA2 -0.344 3.616 3.960 0.000 0.000 0.260 38 G HA3 -0.344 3.616 3.960 0.000 0.000 0.260 38 G C 0.543 175.611 174.900 0.280 0.000 0.976 38 G CA 0.476 45.687 45.100 0.184 0.000 0.655 38 G HN 0.377 nan 8.290 nan 0.000 0.533 39 K N 0.826 121.312 120.400 0.143 0.000 2.687 39 K HA -0.003 4.317 4.320 0.000 0.000 0.197 39 K C 0.951 177.655 176.600 0.172 0.000 1.018 39 K CA 1.012 57.357 56.287 0.096 0.000 1.035 39 K CB -0.464 32.035 32.500 -0.002 0.000 0.834 39 K HN 0.905 nan 8.250 nan 0.000 0.496 40 H N -2.006 117.058 119.070 -0.010 0.000 2.551 40 H HA 0.267 4.823 4.556 0.000 0.000 0.238 40 H C -0.151 175.182 175.328 0.008 0.000 1.345 40 H CA -0.755 55.288 56.048 -0.007 0.000 1.105 40 H CB 0.331 30.073 29.762 -0.032 0.000 1.805 40 H HN 0.074 nan 8.280 nan 0.000 0.553 41 K N -0.442 119.992 120.400 0.057 0.000 2.995 41 K HA 0.243 4.563 4.320 0.000 0.000 0.304 41 K C 0.018 176.649 176.600 0.052 0.000 3.048 41 K CA -0.119 56.166 56.287 -0.003 0.000 1.611 41 K CB -0.414 32.020 32.500 -0.110 0.000 3.266 41 K HN 0.020 nan 8.250 nan 0.000 0.276 42 A N 1.511 124.359 122.820 0.048 0.000 2.713 42 A HA 0.172 4.492 4.320 0.000 0.000 0.296 42 A C 1.336 179.024 177.584 0.173 0.000 1.255 42 A CA -0.047 52.045 52.037 0.092 0.000 0.955 42 A CB 0.017 19.048 19.000 0.050 0.000 1.149 42 A HN 0.501 nan 8.150 nan 0.000 0.538 43 E N 0.190 120.490 120.200 0.166 0.000 2.048 43 E HA -0.262 4.088 4.350 0.000 0.000 0.202 43 E C 0.361 177.078 176.600 0.195 0.000 1.021 43 E CA 1.208 57.691 56.400 0.140 0.000 0.825 43 E CB -0.419 29.358 29.700 0.128 0.000 0.756 43 E HN 0.619 nan 8.360 nan 0.000 0.454 44 Y N 1.772 122.107 120.300 0.060 0.000 3.082 44 Y HA -0.297 4.253 4.550 0.000 0.000 0.226 44 Y C -0.565 175.357 175.900 0.037 0.000 1.014 44 Y CA 1.749 59.899 58.100 0.083 0.000 0.735 44 Y CB -1.411 37.140 38.460 0.152 0.000 1.049 44 Y HN 0.157 nan 8.280 nan 0.000 0.397 45 T N 4.631 119.337 114.554 0.254 0.000 3.730 45 T HA 0.015 4.365 4.350 0.000 0.000 0.217 45 T C -2.657 172.006 174.700 -0.061 0.000 0.554 45 T CA -0.124 61.993 62.100 0.029 0.000 1.113 45 T CB -0.513 68.276 68.868 -0.131 0.000 1.444 45 T HN 0.278 nan 8.240 nan 0.000 0.559 46 P HA 0.253 nan 4.420 nan 0.000 0.268 46 P C 0.550 177.878 177.300 0.046 0.000 1.329 46 P CA 0.299 63.417 63.100 0.030 0.000 0.899 46 P CB -0.419 31.318 31.700 0.063 0.000 1.378 47 H N -2.782 116.291 119.070 0.005 0.000 2.652 47 H HA 0.444 5.000 4.556 0.000 0.000 0.274 47 H C -0.163 175.162 175.328 -0.005 0.000 1.021 47 H CA -0.442 55.604 56.048 -0.003 0.000 1.187 47 H CB -0.203 29.553 29.762 -0.009 0.000 1.505 47 H HN -0.241 nan 8.280 nan 0.000 0.530 48 V N 1.377 121.101 119.914 -0.318 0.000 2.656 48 V HA 0.094 4.214 4.120 0.000 0.000 0.307 48 V C -0.428 175.596 176.094 -0.117 0.000 1.051 48 V CA -1.193 60.973 62.300 -0.224 0.000 0.893 48 V CB 2.006 33.635 31.823 -0.324 0.000 0.999 48 V HN 0.383 nan 8.190 nan 0.000 0.426 49 D N 3.239 123.597 120.400 -0.071 0.000 2.346 49 D HA 0.081 4.721 4.640 0.000 0.000 0.260 49 D C 0.899 177.164 176.300 -0.058 0.000 1.252 49 D CA 0.290 54.253 54.000 -0.062 0.000 0.895 49 D CB 1.610 42.369 40.800 -0.067 0.000 1.097 49 D HN 0.775 nan 8.370 nan 0.000 0.489 50 T N 0.443 114.973 114.554 -0.041 0.000 3.040 50 T HA 0.321 4.671 4.350 0.000 0.000 0.266 50 T C 1.050 175.752 174.700 0.002 0.000 1.005 50 T CA -0.381 61.711 62.100 -0.014 0.000 0.906 50 T CB 0.516 69.387 68.868 0.005 0.000 1.082 50 T HN 0.290 nan 8.240 nan 0.000 0.531 51 G N 1.206 109.990 108.800 -0.026 0.000 2.634 51 G HA2 0.468 4.428 3.960 0.000 0.000 0.255 51 G HA3 0.468 4.428 3.960 0.000 0.000 0.255 51 G C -0.899 173.965 174.900 -0.061 0.000 1.205 51 G CA -0.517 44.577 45.100 -0.011 0.000 0.884 51 G HN 0.257 nan 8.290 nan 0.000 0.549 52 D N -0.970 119.425 120.400 -0.009 0.000 2.277 52 D HA 0.273 4.913 4.640 0.000 0.000 0.250 52 D C -0.491 175.686 176.300 -0.205 0.000 1.032 52 D CA -0.024 53.985 54.000 0.015 0.000 0.947 52 D CB 0.987 41.952 40.800 0.274 0.000 1.159 52 D HN 0.344 nan 8.370 nan 0.000 0.460 53 Y N 0.434 120.499 120.300 -0.391 0.000 2.377 53 Y HA 0.243 4.793 4.550 0.000 0.000 0.330 53 Y C 0.705 176.331 175.900 -0.457 0.000 1.108 53 Y CA -0.753 56.907 58.100 -0.734 0.000 1.308 53 Y CB 0.444 37.782 38.460 -1.870 0.000 1.216 53 Y HN 0.191 nan 8.280 nan 0.000 0.518 54 I N 4.219 124.669 120.570 -0.200 0.000 2.468 54 I HA 0.466 4.636 4.170 0.000 0.000 0.285 54 I C -1.084 175.004 176.117 -0.049 0.000 1.039 54 I CA -1.273 60.003 61.300 -0.040 0.000 1.074 54 I CB 1.206 39.172 38.000 -0.055 0.000 1.228 54 I HN 0.496 nan 8.210 nan 0.000 0.436 55 I N 7.713 128.297 120.570 0.023 0.000 2.371 55 I HA 0.646 4.816 4.170 0.000 0.000 0.290 55 I C -0.616 175.490 176.117 -0.018 0.000 1.028 55 I CA 0.032 61.343 61.300 0.019 0.000 1.345 55 I CB 1.156 39.127 38.000 -0.049 0.000 1.407 55 I HN 0.470 nan 8.210 nan 0.000 0.501 56 V N 7.027 126.960 119.914 0.031 0.000 3.295 56 V HA 0.544 4.664 4.120 0.000 0.000 0.308 56 V C -0.071 176.057 176.094 0.057 0.000 1.068 56 V CA -0.616 61.704 62.300 0.034 0.000 1.062 56 V CB 1.454 33.303 31.823 0.043 0.000 1.162 56 V HN 0.702 nan 8.190 nan 0.000 0.456 57 L N 1.368 122.627 121.223 0.061 0.000 2.506 57 L HA 0.485 4.825 4.340 0.000 0.000 0.257 57 L C -0.376 176.543 176.870 0.082 0.000 0.964 57 L CA -0.618 54.267 54.840 0.076 0.000 0.836 57 L CB 1.379 43.458 42.059 0.034 0.000 1.384 57 L HN 0.778 nan 8.230 nan 0.000 0.410 58 N N 1.363 120.121 118.700 0.097 0.000 2.714 58 N HA -0.204 4.536 4.740 0.000 0.000 0.253 58 N C 1.036 176.587 175.510 0.069 0.000 1.024 58 N CA 0.908 54.004 53.050 0.077 0.000 0.726 58 N CB -0.749 37.775 38.487 0.061 0.000 0.908 58 N HN 0.774 nan 8.380 nan 0.000 0.542 59 A N 0.673 123.537 122.820 0.072 0.000 1.940 59 A HA -0.253 4.067 4.320 0.000 0.000 0.219 59 A C 1.988 179.600 177.584 0.047 0.000 1.176 59 A CA 2.007 54.078 52.037 0.056 0.000 0.631 59 A CB -0.362 18.663 19.000 0.041 0.000 0.814 59 A HN 0.657 nan 8.150 nan 0.000 0.446 60 D N 0.133 120.555 120.400 0.036 0.000 2.265 60 D HA -0.185 4.455 4.640 0.000 0.000 0.208 60 D C 1.328 177.662 176.300 0.055 0.000 0.977 60 D CA 1.556 55.571 54.000 0.025 0.000 0.871 60 D CB -0.444 40.367 40.800 0.017 0.000 0.925 60 D HN 0.533 nan 8.370 nan 0.000 0.485 61 K N 0.171 120.609 120.400 0.064 0.000 2.404 61 K HA 0.155 4.475 4.320 0.000 0.000 0.194 61 K C 0.475 177.131 176.600 0.093 0.000 1.023 61 K CA -0.320 56.011 56.287 0.073 0.000 1.094 61 K CB 0.886 33.420 32.500 0.057 0.000 0.841 61 K HN 0.042 nan 8.250 nan 0.000 0.523 62 V N 1.870 121.852 119.914 0.113 0.000 2.928 62 V HA 0.008 4.128 4.120 0.000 0.000 0.307 62 V C -0.030 176.157 176.094 0.155 0.000 1.105 62 V CA 0.002 62.382 62.300 0.134 0.000 1.223 62 V CB 0.513 32.437 31.823 0.168 0.000 0.930 62 V HN 0.329 nan 8.190 nan 0.000 0.499 63 A N 5.068 127.948 122.820 0.099 0.000 2.306 63 A HA 0.685 5.005 4.320 0.000 0.000 0.330 63 A C 0.377 177.960 177.584 -0.002 0.000 1.146 63 A CA 0.001 52.067 52.037 0.049 0.000 0.827 63 A CB 1.917 20.932 19.000 0.025 0.000 1.178 63 A HN 1.003 nan 8.150 nan 0.000 0.490 64 V N 0.103 119.959 119.914 -0.097 0.000 3.159 64 V HA 0.273 4.393 4.120 0.000 0.000 0.234 64 V C 0.775 176.767 176.094 -0.170 0.000 1.313 64 V CA 1.763 63.929 62.300 -0.224 0.000 1.271 64 V CB -0.118 31.342 31.823 -0.606 0.000 1.053 64 V HN 1.413 nan 8.190 nan 0.000 0.476 65 T N -1.783 112.692 114.554 -0.132 0.000 0.542 65 T HA 0.153 4.503 4.350 0.000 0.000 0.774 65 T C 0.472 175.109 174.700 -0.106 0.000 0.992 65 T CA 0.374 62.417 62.100 -0.094 0.000 4.077 65 T CB -1.283 67.541 68.868 -0.074 0.000 2.303 65 T HN 2.021 nan 8.240 nan 0.000 0.398 66 G N 1.500 110.256 108.800 -0.074 0.000 2.582 66 G HA2 -0.357 3.603 3.960 0.000 0.000 0.300 66 G HA3 -0.357 3.603 3.960 0.000 0.000 0.300 66 G C 0.531 175.389 174.900 -0.071 0.000 1.300 66 G CA 1.204 46.264 45.100 -0.067 0.000 0.959 66 G HN 1.191 nan 8.290 nan 0.000 0.548 67 N N 0.519 119.178 118.700 -0.068 0.000 2.270 67 N HA 0.162 4.902 4.740 0.000 0.000 0.198 67 N C 1.935 177.391 175.510 -0.091 0.000 1.117 67 N CA 0.413 53.426 53.050 -0.062 0.000 0.845 67 N CB 0.097 38.561 38.487 -0.038 0.000 0.980 67 N HN 0.545 nan 8.380 nan 0.000 0.486 68 K N 0.294 120.607 120.400 -0.145 0.000 2.218 68 K HA -0.218 4.102 4.320 0.000 0.000 0.205 68 K C 1.775 178.212 176.600 -0.272 0.000 1.046 68 K CA 0.868 57.029 56.287 -0.209 0.000 0.933 68 K CB -0.027 32.299 32.500 -0.291 0.000 0.728 68 K HN 0.235 nan 8.250 nan 0.000 0.454 69 R N 1.169 121.501 120.500 -0.279 0.000 2.120 69 R HA -0.113 4.227 4.340 0.000 0.000 0.234 69 R C 1.745 178.112 176.300 0.113 0.000 1.123 69 R CA 1.940 57.926 56.100 -0.190 0.000 0.975 69 R CB 0.019 30.280 30.300 -0.065 0.000 0.866 69 R HN 0.331 nan 8.270 nan 0.000 0.446 70 T N -4.396 110.184 114.554 0.045 0.000 3.084 70 T HA 0.203 4.553 4.350 0.000 0.000 0.270 70 T C 0.131 174.858 174.700 0.045 0.000 1.008 70 T CA -0.305 61.838 62.100 0.072 0.000 0.900 70 T CB 0.591 69.486 68.868 0.044 0.000 1.084 70 T HN 0.011 nan 8.240 nan 0.000 0.538 71 D N 0.471 120.883 120.400 0.020 0.000 2.500 71 D HA 0.269 4.909 4.640 0.000 0.000 0.217 71 D C 0.309 176.604 176.300 -0.008 0.000 1.159 71 D CA -0.199 53.803 54.000 0.003 0.000 0.828 71 D CB 0.508 41.299 40.800 -0.015 0.000 1.039 71 D HN 0.309 nan 8.370 nan 0.000 0.512 72 K N 1.103 121.503 120.400 -0.001 0.000 2.295 72 K HA 0.087 4.407 4.320 0.000 0.000 0.270 72 K C 1.598 178.140 176.600 -0.097 0.000 1.011 72 K CA -0.169 56.080 56.287 -0.064 0.000 0.953 72 K CB 1.819 34.272 32.500 -0.078 0.000 0.956 72 K HN -0.143 nan 8.250 nan 0.000 0.477 73 V N 1.818 121.646 119.914 -0.142 0.000 2.220 73 V HA -0.251 3.869 4.120 0.000 0.000 0.242 73 V C 0.408 176.360 176.094 -0.236 0.000 1.041 73 V CA 0.853 63.075 62.300 -0.130 0.000 0.990 73 V CB -1.254 30.662 31.823 0.155 0.000 0.634 73 V HN 0.946 nan 8.190 nan 0.000 0.452 74 Y N -0.256 120.040 120.300 -0.007 0.000 2.971 74 Y HA -0.211 4.339 4.550 0.000 0.000 0.174 74 Y C -0.054 175.812 175.900 -0.057 0.000 1.576 74 Y CA 0.250 58.350 58.100 -0.001 0.000 0.872 74 Y CB -2.140 36.314 38.460 -0.009 0.000 1.396 74 Y HN 0.471 nan 8.280 nan 0.000 0.377 75 Y N 1.121 121.561 120.300 0.233 0.000 2.419 75 Y HA 0.610 5.160 4.550 0.000 0.000 0.328 75 Y C 0.669 176.728 175.900 0.265 0.000 1.162 75 Y CA -0.267 57.949 58.100 0.194 0.000 1.174 75 Y CB 1.519 40.048 38.460 0.116 0.000 1.228 75 Y HN 0.487 nan 8.280 nan 0.000 0.473 76 H N -1.869 117.347 119.070 0.243 0.000 2.981 76 H HA 0.521 5.077 4.556 0.000 0.000 0.327 76 H C -2.222 173.203 175.328 0.161 0.000 1.342 76 H CA -1.107 55.048 56.048 0.179 0.000 1.123 76 H CB 1.482 31.316 29.762 0.119 0.000 1.851 76 H HN 0.754 nan 8.280 nan 0.000 0.531 77 H N 0.314 119.324 119.070 -0.101 0.000 2.547 77 H HA 0.240 4.796 4.556 0.000 0.000 0.342 77 H C 0.607 175.887 175.328 -0.081 0.000 1.048 77 H CA -0.190 55.766 56.048 -0.154 0.000 1.204 77 H CB 1.979 31.718 29.762 -0.038 0.000 1.493 77 H HN 0.896 nan 8.280 nan 0.000 0.511 78 T N 1.509 116.096 114.554 0.056 0.000 3.163 78 T HA 0.079 4.429 4.350 0.000 0.000 0.260 78 T C 1.558 176.424 174.700 0.276 0.000 1.156 78 T CA 0.543 62.764 62.100 0.201 0.000 1.072 78 T CB -0.378 68.597 68.868 0.178 0.000 0.937 78 T HN 0.917 nan 8.240 nan 0.000 0.528 79 G N 0.485 109.543 108.800 0.430 0.000 2.168 79 G HA2 -0.252 3.708 3.960 0.000 0.000 0.257 79 G HA3 -0.252 3.708 3.960 0.000 0.000 0.257 79 G C -0.109 174.751 174.900 -0.066 0.000 0.997 79 G CA 0.527 45.653 45.100 0.044 0.000 0.708 79 G HN 0.781 nan 8.290 nan 0.000 0.520 80 H N -1.706 117.496 119.070 0.221 0.000 2.616 80 H HA 0.668 5.224 4.556 0.000 0.000 0.353 80 H C 1.409 176.819 175.328 0.138 0.000 1.170 80 H CA -0.342 55.779 56.048 0.122 0.000 1.212 80 H CB 1.563 31.364 29.762 0.065 0.000 1.653 80 H HN 0.295 nan 8.280 nan 0.000 0.537 81 I N 0.709 121.422 120.570 0.239 0.000 4.888 81 I HA -0.417 3.753 4.170 0.000 0.000 0.040 81 I C 0.591 176.786 176.117 0.131 0.000 0.635 81 I CA 2.448 63.835 61.300 0.145 0.000 0.288 81 I CB -0.532 37.531 38.000 0.105 0.000 0.362 81 I HN 0.849 nan 8.210 nan 0.000 0.152 82 G N 0.954 109.811 108.800 0.096 0.000 4.855 82 G HA2 0.572 4.532 3.960 0.000 0.000 0.275 82 G HA3 0.572 4.532 3.960 0.000 0.000 0.275 82 G C -0.217 174.649 174.900 -0.057 0.000 1.282 82 G CA 0.346 45.483 45.100 0.062 0.000 0.930 82 G HN 0.985 nan 8.290 nan 0.000 0.575 83 G N 0.715 109.431 108.800 -0.141 0.000 2.857 83 G HA2 0.434 4.394 3.960 0.000 0.000 0.326 83 G HA3 0.434 4.394 3.960 0.000 0.000 0.326 83 G C -0.320 174.142 174.900 -0.731 0.000 0.950 83 G CA -0.402 44.522 45.100 -0.293 0.000 1.400 83 G HN 0.510 nan 8.290 nan 0.000 0.473 84 I N 1.837 122.111 120.570 -0.494 0.000 2.578 84 I HA 0.307 4.477 4.170 0.000 0.000 0.284 84 I C 0.338 176.336 176.117 -0.200 0.000 1.156 84 I CA -1.142 59.910 61.300 -0.413 0.000 1.165 84 I CB -0.030 37.849 38.000 -0.201 0.000 1.567 84 I HN 0.075 nan 8.210 nan 0.000 0.546 85 K N 4.653 124.882 120.400 -0.285 0.000 2.524 85 K HA 0.113 4.433 4.320 0.000 0.000 0.279 85 K C -0.306 176.287 176.600 -0.011 0.000 0.993 85 K CA 0.249 56.450 56.287 -0.143 0.000 1.030 85 K CB 0.292 32.708 32.500 -0.140 0.000 0.891 85 K HN 0.689 nan 8.250 nan 0.000 0.488 86 Q N -0.303 119.508 119.800 0.018 0.000 2.377 86 Q HA 0.746 5.086 4.340 0.000 0.000 0.279 86 Q C -1.768 174.185 176.000 -0.078 0.000 1.049 86 Q CA -1.098 54.662 55.803 -0.071 0.000 0.825 86 Q CB 2.316 30.853 28.738 -0.334 0.000 1.401 86 Q HN 0.560 nan 8.270 nan 0.000 0.404 87 A N 0.891 123.668 122.820 -0.072 0.000 2.517 87 A HA 0.716 5.036 4.320 0.000 0.000 0.297 87 A C -0.522 177.093 177.584 0.052 0.000 1.050 87 A CA -0.542 51.488 52.037 -0.012 0.000 0.694 87 A CB 1.991 20.997 19.000 0.011 0.000 1.277 87 A HN 0.709 nan 8.150 nan 0.000 0.400 88 T N 0.420 115.002 114.554 0.047 0.000 2.795 88 T HA 0.272 4.622 4.350 0.000 0.000 0.314 88 T C 1.209 176.046 174.700 0.228 0.000 1.069 88 T CA 0.579 62.745 62.100 0.110 0.000 1.071 88 T CB -0.103 68.812 68.868 0.077 0.000 0.988 88 T HN 0.702 nan 8.240 nan 0.000 0.543 89 F N 1.936 121.973 119.950 0.145 0.000 2.069 89 F HA -0.115 4.412 4.527 0.000 0.000 0.298 89 F C 2.339 178.212 175.800 0.122 0.000 1.113 89 F CA 2.359 60.484 58.000 0.209 0.000 1.214 89 F CB -0.270 38.804 39.000 0.123 0.000 0.978 89 F HN 0.876 nan 8.300 nan 0.000 0.474 90 E N -0.381 119.986 120.200 0.279 0.000 2.153 90 E HA -0.239 4.111 4.350 0.000 0.000 0.194 90 E C 1.859 178.453 176.600 -0.011 0.000 0.988 90 E CA 1.591 58.067 56.400 0.126 0.000 0.811 90 E CB -0.788 29.007 29.700 0.159 0.000 0.746 90 E HN 0.584 nan 8.360 nan 0.000 0.466 91 E N 0.077 120.280 120.200 0.004 0.000 2.204 91 E HA -0.113 4.237 4.350 0.000 0.000 0.194 91 E C 2.050 178.601 176.600 -0.082 0.000 0.989 91 E CA 0.958 57.344 56.400 -0.024 0.000 0.824 91 E CB 0.014 29.712 29.700 -0.002 0.000 0.756 91 E HN 0.365 nan 8.360 nan 0.000 0.477 92 M N 0.131 119.641 119.600 -0.149 0.000 2.134 92 M HA -0.093 4.387 4.480 0.000 0.000 0.262 92 M C 2.291 178.444 176.300 -0.244 0.000 1.076 92 M CA 0.879 56.036 55.300 -0.238 0.000 1.143 92 M CB -0.414 31.959 32.600 -0.380 0.000 1.346 92 M HN 0.138 nan 8.290 nan 0.000 0.421 93 I N 1.011 121.394 120.570 -0.312 0.000 2.194 93 I HA -0.272 3.898 4.170 0.000 0.000 0.246 93 I C 2.723 178.770 176.117 -0.115 0.000 1.093 93 I CA 1.691 62.861 61.300 -0.217 0.000 1.355 93 I CB -1.816 36.068 38.000 -0.193 0.000 1.046 93 I HN 0.193 nan 8.210 nan 0.000 0.413 94 A N 1.634 124.401 122.820 -0.089 0.000 1.884 94 A HA -0.212 4.108 4.320 0.000 0.000 0.219 94 A C 1.609 179.160 177.584 -0.056 0.000 1.197 94 A CA 1.738 53.744 52.037 -0.052 0.000 0.637 94 A CB -0.656 18.323 19.000 -0.036 0.000 0.827 94 A HN 0.620 nan 8.150 nan 0.000 0.450 95 R N -1.198 119.258 120.500 -0.072 0.000 2.275 95 R HA 0.577 4.917 4.340 0.000 0.000 0.326 95 R C -0.636 175.610 176.300 -0.090 0.000 0.973 95 R CA -0.612 55.446 56.100 -0.069 0.000 0.854 95 R CB 0.480 30.744 30.300 -0.060 0.000 1.156 95 R HN 0.303 nan 8.270 nan 0.000 0.487 96 R N 2.572 123.026 120.500 -0.077 0.000 2.555 96 R HA -0.109 4.231 4.340 0.000 0.000 0.307 96 R C -2.081 174.150 176.300 -0.114 0.000 1.019 96 R CA 0.048 56.098 56.100 -0.084 0.000 0.859 96 R CB -0.533 29.717 30.300 -0.084 0.000 2.370 96 R HN 0.599 nan 8.270 nan 0.000 0.504 97 P HA -0.084 nan 4.420 nan 0.000 0.218 97 P C 0.623 177.864 177.300 -0.098 0.000 1.152 97 P CA 0.829 63.854 63.100 -0.125 0.000 0.826 97 P CB 0.229 31.881 31.700 -0.081 0.000 0.790 98 E N -0.410 119.754 120.200 -0.060 0.000 2.301 98 E HA -0.252 4.098 4.350 0.000 0.000 0.202 98 E C 2.061 178.635 176.600 -0.043 0.000 1.017 98 E CA 1.080 57.459 56.400 -0.035 0.000 0.831 98 E CB -0.470 29.207 29.700 -0.038 0.000 0.742 98 E HN 0.040 nan 8.360 nan 0.000 0.491 99 R N 0.033 120.480 120.500 -0.088 0.000 2.092 99 R HA -0.083 4.257 4.340 0.000 0.000 0.231 99 R C 1.911 178.129 176.300 -0.137 0.000 1.119 99 R CA 0.960 56.993 56.100 -0.112 0.000 0.970 99 R CB -0.377 29.816 30.300 -0.178 0.000 0.864 99 R HN 0.090 nan 8.270 nan 0.000 0.440 100 V N 0.916 120.725 119.914 -0.175 0.000 2.392 100 V HA -0.256 3.864 4.120 0.000 0.000 0.249 100 V C 2.233 178.346 176.094 0.033 0.000 1.059 100 V CA 1.628 63.849 62.300 -0.132 0.000 1.051 100 V CB -0.507 31.244 31.823 -0.119 0.000 0.658 100 V HN 0.263 nan 8.190 nan 0.000 0.455 101 I N -0.055 120.532 120.570 0.029 0.000 2.193 101 I HA -0.147 4.023 4.170 0.000 0.000 0.240 101 I C 2.508 178.659 176.117 0.057 0.000 1.084 101 I CA 1.396 62.728 61.300 0.052 0.000 1.365 101 I CB -1.089 36.927 38.000 0.027 0.000 1.064 101 I HN 0.401 nan 8.210 nan 0.000 0.410 102 E N 1.306 121.540 120.200 0.058 0.000 2.045 102 E HA -0.299 4.051 4.350 0.000 0.000 0.212 102 E C 2.116 178.869 176.600 0.256 0.000 1.039 102 E CA 2.276 58.779 56.400 0.172 0.000 0.860 102 E CB -0.551 29.317 29.700 0.280 0.000 0.776 102 E HN 0.526 nan 8.360 nan 0.000 0.467 103 I N 0.025 120.683 120.570 0.146 0.000 2.381 103 I HA -0.265 3.905 4.170 0.000 0.000 0.255 103 I C 1.991 178.206 176.117 0.162 0.000 1.140 103 I CA 1.849 63.221 61.300 0.120 0.000 1.404 103 I CB -0.237 37.779 38.000 0.027 0.000 1.075 103 I HN 0.064 nan 8.210 nan 0.000 0.433 104 A N 0.749 123.665 122.820 0.160 0.000 1.874 104 A HA -0.014 4.306 4.320 0.000 0.000 0.214 104 A C 2.415 180.071 177.584 0.119 0.000 1.189 104 A CA 1.829 53.956 52.037 0.151 0.000 0.615 104 A CB -1.292 17.796 19.000 0.147 0.000 0.830 104 A HN 0.646 nan 8.150 nan 0.000 0.443 105 V N -0.521 119.457 119.914 0.106 0.000 2.871 105 V HA -0.069 4.051 4.120 0.000 0.000 0.256 105 V C 2.061 178.242 176.094 0.145 0.000 1.082 105 V CA 2.361 64.703 62.300 0.070 0.000 1.105 105 V CB -0.664 31.146 31.823 -0.022 0.000 0.713 105 V HN 0.571 nan 8.190 nan 0.000 0.473 106 K N 1.357 121.917 120.400 0.267 0.000 1.978 106 K HA -0.071 4.249 4.320 0.000 0.000 0.214 106 K C 2.164 178.846 176.600 0.137 0.000 1.049 106 K CA 2.192 58.650 56.287 0.285 0.000 0.939 106 K CB -1.212 31.407 32.500 0.199 0.000 0.721 106 K HN 0.510 nan 8.250 nan 0.000 0.441 107 G N 0.455 109.323 108.800 0.113 0.000 2.549 107 G HA2 -0.250 3.710 3.960 0.000 0.000 0.222 107 G HA3 -0.250 3.710 3.960 0.000 0.000 0.222 107 G C 1.258 176.196 174.900 0.063 0.000 1.100 107 G CA 1.257 46.405 45.100 0.081 0.000 0.739 107 G HN 0.363 nan 8.290 nan 0.000 0.577 108 M N -0.772 118.867 119.600 0.065 0.000 2.514 108 M HA 0.319 4.799 4.480 0.000 0.000 0.258 108 M C 0.199 176.517 176.300 0.030 0.000 1.159 108 M CA 0.039 55.362 55.300 0.039 0.000 1.116 108 M CB 0.396 33.012 32.600 0.027 0.000 1.333 108 M HN -0.023 nan 8.290 nan 0.000 0.487 109 L N 1.190 122.442 121.223 0.047 0.000 2.399 109 L HA 0.377 4.717 4.340 0.000 0.000 0.266 109 L C -1.963 174.928 176.870 0.035 0.000 1.114 109 L CA -2.091 52.771 54.840 0.038 0.000 0.804 109 L CB -0.536 41.558 42.059 0.058 0.000 1.146 109 L HN -0.105 nan 8.230 nan 0.000 0.451 110 P HA 0.035 nan 4.420 nan 0.000 0.270 110 P C -0.302 177.008 177.300 0.017 0.000 1.223 110 P CA -0.509 62.601 63.100 0.018 0.000 0.785 110 P CB 0.570 32.279 31.700 0.015 0.000 0.923 111 K N 1.021 121.428 120.400 0.012 0.000 2.211 111 K HA -0.277 4.043 4.320 0.000 0.000 0.101 111 K C 1.100 177.701 176.600 0.002 0.000 1.073 111 K CA 2.198 58.489 56.287 0.007 0.000 0.606 111 K CB -2.385 30.119 32.500 0.007 0.000 0.470 111 K HN 0.592 nan 8.250 nan 0.000 1.032 112 G N -1.691 107.110 108.800 0.002 0.000 3.069 112 G HA2 0.422 4.382 3.960 0.000 0.000 0.205 112 G HA3 0.422 4.382 3.960 0.000 0.000 0.205 112 G C -1.728 173.172 174.900 0.000 0.000 1.771 112 G CA -0.098 44.999 45.100 -0.004 0.000 0.739 112 G HN 0.456 nan 8.290 nan 0.000 0.784 113 P HA -0.219 nan 4.420 nan 0.000 0.214 113 P C 2.100 179.407 177.300 0.012 0.000 1.099 113 P CA 1.496 64.600 63.100 0.006 0.000 0.976 113 P CB -0.092 31.614 31.700 0.010 0.000 0.774 114 L N -1.470 119.763 121.223 0.016 0.000 1.976 114 L HA -0.110 4.230 4.340 0.000 0.000 0.209 114 L C 2.492 179.371 176.870 0.015 0.000 1.071 114 L CA 2.261 57.111 54.840 0.017 0.000 0.746 114 L CB -1.398 40.674 42.059 0.021 0.000 0.890 114 L HN 0.069 nan 8.230 nan 0.000 0.432 115 G N -0.604 108.206 108.800 0.017 0.000 2.505 115 G HA2 -0.351 3.609 3.960 0.000 0.000 0.220 115 G HA3 -0.351 3.609 3.960 0.000 0.000 0.220 115 G C 1.611 176.538 174.900 0.045 0.000 1.145 115 G CA 1.051 46.166 45.100 0.026 0.000 0.761 115 G HN 0.325 nan 8.290 nan 0.000 0.571 116 R N 0.318 120.833 120.500 0.025 0.000 2.127 116 R HA -0.009 4.331 4.340 0.000 0.000 0.238 116 R C 2.923 179.257 176.300 0.056 0.000 1.134 116 R CA 1.316 57.427 56.100 0.017 0.000 0.975 116 R CB -0.280 30.009 30.300 -0.018 0.000 0.865 116 R HN 0.376 nan 8.270 nan 0.000 0.447 117 A N 0.034 122.877 122.820 0.039 0.000 2.014 117 A HA -0.096 4.224 4.320 0.000 0.000 0.218 117 A C 1.945 179.537 177.584 0.013 0.000 1.163 117 A CA 1.058 53.114 52.037 0.031 0.000 0.652 117 A CB -0.240 18.769 19.000 0.015 0.000 0.808 117 A HN 0.227 nan 8.150 nan 0.000 0.449 118 M N -2.346 117.261 119.600 0.012 0.000 2.334 118 M HA 0.122 4.602 4.480 0.000 0.000 0.266 118 M C 1.949 178.238 176.300 -0.019 0.000 1.082 118 M CA 0.909 56.181 55.300 -0.047 0.000 1.141 118 M CB -0.347 32.224 32.600 -0.047 0.000 1.380 118 M HN 0.391 nan 8.290 nan 0.000 0.440 119 F N 1.988 121.892 119.950 -0.076 0.000 2.269 119 F HA -0.079 4.448 4.527 0.000 0.000 0.301 119 F C 2.205 177.970 175.800 -0.059 0.000 1.082 119 F CA 1.460 59.423 58.000 -0.061 0.000 1.360 119 F CB -0.164 38.815 39.000 -0.035 0.000 1.041 119 F HN -0.045 nan 8.300 nan 0.000 0.512 120 R N 0.200 120.828 120.500 0.213 0.000 2.285 120 R HA -0.084 4.256 4.340 0.000 0.000 0.213 120 R C 1.518 177.830 176.300 0.019 0.000 1.068 120 R CA 0.974 57.169 56.100 0.159 0.000 1.004 120 R CB -0.217 30.158 30.300 0.125 0.000 0.873 120 R HN 0.289 nan 8.270 nan 0.000 0.467 121 K N 0.320 120.630 120.400 -0.150 0.000 2.458 121 K HA 0.045 4.365 4.320 0.000 0.000 0.194 121 K C -0.254 176.191 176.600 -0.258 0.000 1.024 121 K CA -0.039 56.065 56.287 -0.305 0.000 1.108 121 K CB 0.338 32.402 32.500 -0.727 0.000 0.846 121 K HN -0.069 nan 8.250 nan 0.000 0.518 122 L N 1.826 122.895 121.223 -0.256 0.000 2.255 122 L HA 0.224 4.564 4.340 0.000 0.000 0.289 122 L C -1.115 175.672 176.870 -0.139 0.000 1.046 122 L CA -0.420 54.245 54.840 -0.291 0.000 0.816 122 L CB 0.642 42.363 42.059 -0.564 0.000 1.197 122 L HN -0.242 nan 8.230 nan 0.000 0.427 123 K N 4.515 124.913 120.400 -0.002 0.000 2.354 123 K HA 0.308 4.628 4.320 0.000 0.000 0.257 123 K C 0.796 177.578 176.600 0.304 0.000 1.062 123 K CA -0.222 56.191 56.287 0.210 0.000 0.971 123 K CB 1.028 33.748 32.500 0.366 0.000 1.305 123 K HN 0.480 nan 8.250 nan 0.000 0.449 124 V N 0.224 120.254 119.914 0.194 0.000 2.251 124 V HA 0.099 4.220 4.120 0.000 0.000 0.230 124 V C -0.049 176.282 176.094 0.396 0.000 1.032 124 V CA 0.340 62.749 62.300 0.182 0.000 0.997 124 V CB -1.122 30.731 31.823 0.050 0.000 0.643 124 V HN 0.762 nan 8.190 nan 0.000 0.462 125 Y N -0.964 119.366 120.300 0.049 0.000 2.650 125 Y HA 0.058 4.608 4.550 0.000 0.000 0.025 125 Y C 0.784 176.706 175.900 0.036 0.000 1.872 125 Y CA 0.105 58.238 58.100 0.054 0.000 1.319 125 Y CB -1.471 37.038 38.460 0.082 0.000 1.976 125 Y HN 0.565 nan 8.280 nan 0.000 0.273 126 A N 2.595 125.488 122.820 0.121 0.000 2.208 126 A HA 0.424 4.744 4.320 0.000 0.000 0.209 126 A C 1.447 179.090 177.584 0.098 0.000 1.161 126 A CA 1.094 53.178 52.037 0.080 0.000 0.782 126 A CB -0.225 18.791 19.000 0.027 0.000 0.816 126 A HN 1.037 nan 8.150 nan 0.000 0.477 127 G N -1.064 107.827 108.800 0.151 0.000 2.606 127 G HA2 0.288 4.248 3.960 0.000 0.000 0.262 127 G HA3 0.288 4.248 3.960 0.000 0.000 0.262 127 G C 0.418 175.390 174.900 0.120 0.000 1.394 127 G CA 0.052 45.228 45.100 0.127 0.000 1.044 127 G HN 0.269 nan 8.290 nan 0.000 0.553 128 N N -0.911 117.843 118.700 0.091 0.000 2.171 128 N HA 0.108 4.848 4.740 0.000 0.000 0.212 128 N C -0.597 174.951 175.510 0.064 0.000 1.184 128 N CA 0.071 53.163 53.050 0.070 0.000 0.888 128 N CB 0.566 39.083 38.487 0.050 0.000 1.038 128 N HN 0.561 nan 8.380 nan 0.000 0.517 129 E N -0.116 120.121 120.200 0.061 0.000 2.433 129 E HA 0.356 4.706 4.350 0.000 0.000 0.273 129 E C -0.811 175.781 176.600 -0.014 0.000 0.950 129 E CA -0.837 55.572 56.400 0.015 0.000 0.796 129 E CB 1.104 30.771 29.700 -0.054 0.000 1.330 129 E HN 0.204 nan 8.360 nan 0.000 0.455 130 H N -0.395 118.533 119.070 -0.238 0.000 3.046 130 H HA 0.366 4.922 4.556 0.000 0.000 0.363 130 H C -1.161 173.979 175.328 -0.314 0.000 1.203 130 H CA -1.006 54.756 56.048 -0.476 0.000 1.169 130 H CB 1.164 30.377 29.762 -0.915 0.000 1.851 130 H HN 0.544 nan 8.280 nan 0.000 0.546 131 N N 1.371 119.867 118.700 -0.341 0.000 2.758 131 N HA 0.011 4.751 4.740 0.000 0.000 0.293 131 N C -0.638 174.635 175.510 -0.395 0.000 1.273 131 N CA -0.361 52.479 53.050 -0.350 0.000 1.022 131 N CB -0.565 37.804 38.487 -0.196 0.000 1.334 131 N HN 0.573 nan 8.380 nan 0.000 0.519 132 H N -0.715 118.398 119.070 0.071 0.000 2.492 132 H HA 0.389 4.945 4.556 0.000 0.000 0.264 132 H C 1.171 176.456 175.328 -0.072 0.000 1.150 132 H CA -0.161 55.898 56.048 0.018 0.000 0.962 132 H CB 0.506 30.313 29.762 0.075 0.000 1.766 132 H HN 0.405 nan 8.280 nan 0.000 0.589 133 A N 1.254 124.013 122.820 -0.101 0.000 1.948 133 A HA -0.193 4.127 4.320 0.000 0.000 0.220 133 A C 2.517 180.032 177.584 -0.115 0.000 1.177 133 A CA 1.865 53.831 52.037 -0.118 0.000 0.636 133 A CB -0.506 18.388 19.000 -0.176 0.000 0.815 133 A HN 0.435 nan 8.150 nan 0.000 0.449 134 A N -1.078 121.658 122.820 -0.139 0.000 2.125 134 A HA -0.098 4.222 4.320 0.000 0.000 0.219 134 A C 1.814 179.248 177.584 -0.249 0.000 1.156 134 A CA 1.475 53.415 52.037 -0.162 0.000 0.671 134 A CB -0.275 18.640 19.000 -0.141 0.000 0.794 134 A HN 0.539 nan 8.150 nan 0.000 0.459 135 Q N -0.308 119.258 119.800 -0.389 0.000 2.403 135 Q HA 0.012 4.352 4.340 0.000 0.000 0.203 135 Q C -0.282 175.493 176.000 -0.376 0.000 0.932 135 Q CA 0.450 55.865 55.803 -0.647 0.000 0.945 135 Q CB -0.469 27.313 28.738 -1.594 0.000 1.045 135 Q HN 0.812 nan 8.270 nan 0.000 0.511 136 Q N 1.024 120.704 119.800 -0.200 0.000 2.452 136 Q HA -0.141 4.199 4.340 0.000 0.000 0.318 136 Q C -1.978 173.992 176.000 -0.050 0.000 1.386 136 Q CA 0.179 55.925 55.803 -0.096 0.000 0.872 136 Q CB -1.722 26.961 28.738 -0.092 0.000 1.151 136 Q HN 0.356 nan 8.270 nan 0.000 0.417 137 P HA -0.118 nan 4.420 nan 0.000 0.266 137 P C -0.360 176.952 177.300 0.019 0.000 1.195 137 P CA 0.553 63.711 63.100 0.096 0.000 0.768 137 P CB 0.632 32.436 31.700 0.175 0.000 0.838 138 Q N 2.158 121.913 119.800 -0.075 0.000 2.282 138 Q HA 0.440 4.780 4.340 0.000 0.000 0.260 138 Q C -0.580 175.470 176.000 0.082 0.000 0.964 138 Q CA -1.104 54.678 55.803 -0.035 0.000 0.880 138 Q CB 1.714 30.397 28.738 -0.091 0.000 1.286 138 Q HN 0.300 nan 8.270 nan 0.000 0.445 139 V N 5.411 125.389 119.914 0.107 0.000 2.655 139 V HA 0.320 4.440 4.120 0.000 0.000 0.300 139 V C -0.627 175.580 176.094 0.190 0.000 1.044 139 V CA -0.133 62.249 62.300 0.137 0.000 1.095 139 V CB 0.455 32.330 31.823 0.088 0.000 0.952 139 V HN 0.770 nan 8.190 nan 0.000 0.485 140 L N 4.817 126.146 121.223 0.178 0.000 2.301 140 L HA 0.876 5.216 4.340 0.000 0.000 0.249 140 L C -0.560 176.337 176.870 0.044 0.000 1.069 140 L CA -0.590 54.316 54.840 0.109 0.000 0.865 140 L CB 0.969 43.071 42.059 0.071 0.000 1.467 140 L HN 0.611 nan 8.230 nan 0.000 0.419 141 D N -0.655 119.754 120.400 0.014 0.000 2.636 141 D HA 0.674 5.314 4.640 0.000 0.000 0.236 141 D C 0.292 176.581 176.300 -0.018 0.000 1.176 141 D CA -0.182 53.820 54.000 0.003 0.000 1.081 141 D CB 1.328 42.135 40.800 0.011 0.000 1.213 141 D HN 0.690 nan 8.370 nan 0.000 0.633 142 I N 0.000 120.563 120.570 -0.012 0.000 2.984 142 I HA 0.000 4.170 4.170 0.000 0.000 0.288 142 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 142 I CB 0.000 37.980 38.000 -0.033 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494