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 3ofc_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 0.000 176.338 176.300 0.063 0.000 1.140 1 M CA 0.000 55.328 55.300 0.047 0.000 0.988 1 M CB 0.000 32.630 32.600 0.050 0.000 1.302 2 K N 0.361 120.796 120.400 0.058 0.000 2.619 2 K HA 0.047 4.367 4.320 0.000 0.000 0.278 2 K C -0.455 176.216 176.600 0.117 0.000 0.969 2 K CA 0.566 56.897 56.287 0.072 0.000 1.042 2 K CB -0.772 31.762 32.500 0.057 0.000 0.845 2 K HN 0.718 nan 8.250 nan 0.000 0.497 3 T N 1.259 115.905 114.554 0.153 0.000 2.870 3 T HA 0.186 4.536 4.350 0.000 0.000 0.300 3 T C 0.511 175.444 174.700 0.389 0.000 0.989 3 T CA -0.919 61.352 62.100 0.284 0.000 1.139 3 T CB 0.080 69.104 68.868 0.261 0.000 0.920 3 T HN 0.424 nan 8.240 nan 0.000 0.537 4 F N 2.510 122.597 119.950 0.228 0.000 2.514 4 F HA 0.093 4.620 4.527 0.000 0.000 0.307 4 F C 0.233 176.073 175.800 0.066 0.000 0.990 4 F CA 0.809 58.822 58.000 0.021 0.000 1.229 4 F CB 0.024 38.855 39.000 -0.280 0.000 0.932 4 F HN 0.738 nan 8.300 nan 0.000 0.639 5 T N 4.499 118.309 114.554 -1.240 0.000 3.172 5 T HA 0.613 4.963 4.350 0.000 0.000 0.320 5 T C -0.608 173.371 174.700 -1.201 0.000 1.085 5 T CA -0.047 61.581 62.100 -0.788 0.000 1.052 5 T CB 1.108 69.844 68.868 -0.220 0.000 1.107 5 T HN 0.915 nan 8.240 nan 0.000 0.458 6 A N 3.323 125.758 122.820 -0.642 0.000 2.448 6 A HA 0.558 4.878 4.320 0.000 0.000 0.239 6 A C -0.032 177.404 177.584 -0.247 0.000 1.080 6 A CA 0.052 51.907 52.037 -0.303 0.000 0.779 6 A CB 0.231 19.208 19.000 -0.038 0.000 1.026 6 A HN 0.735 nan 8.150 nan 0.000 0.499 7 K N 2.054 122.374 120.400 -0.134 0.000 2.545 7 K HA 0.322 4.642 4.320 0.000 0.000 0.252 7 K C -2.499 174.088 176.600 -0.021 0.000 0.948 7 K CA -1.705 54.538 56.287 -0.074 0.000 0.827 7 K CB 2.073 34.527 32.500 -0.077 0.000 1.128 7 K HN 0.263 nan 8.250 nan 0.000 0.429 8 P HA -0.249 nan 4.420 nan 0.000 0.218 8 P C 0.802 178.119 177.300 0.028 0.000 1.152 8 P CA 1.368 64.478 63.100 0.017 0.000 0.857 8 P CB 0.379 32.096 31.700 0.027 0.000 0.787 9 E N -1.291 118.922 120.200 0.022 0.000 2.502 9 E HA -0.040 4.310 4.350 0.000 0.000 0.194 9 E C 1.305 177.921 176.600 0.028 0.000 1.062 9 E CA 0.967 57.383 56.400 0.027 0.000 0.867 9 E CB -0.840 28.872 29.700 0.021 0.000 0.888 9 E HN 0.331 nan 8.360 nan 0.000 0.510 10 T N -4.250 110.320 114.554 0.027 0.000 2.969 10 T HA 0.199 4.549 4.350 0.000 0.000 0.258 10 T C 0.497 175.224 174.700 0.045 0.000 0.962 10 T CA -0.134 61.985 62.100 0.032 0.000 0.903 10 T CB -0.117 68.765 68.868 0.025 0.000 1.177 10 T HN -0.146 nan 8.240 nan 0.000 0.511 11 V N 3.003 122.946 119.914 0.047 0.000 2.673 11 V HA 0.171 4.291 4.120 0.000 0.000 0.303 11 V C 1.701 177.842 176.094 0.077 0.000 1.046 11 V CA 0.195 62.530 62.300 0.059 0.000 1.126 11 V CB 0.918 32.771 31.823 0.050 0.000 0.934 11 V HN 0.393 nan 8.190 nan 0.000 0.487 12 K N 3.164 123.613 120.400 0.081 0.000 2.076 12 K HA -0.006 4.314 4.320 0.000 0.000 0.204 12 K C 1.169 177.858 176.600 0.148 0.000 1.051 12 K CA 0.514 56.859 56.287 0.097 0.000 0.949 12 K CB 0.117 32.663 32.500 0.077 0.000 0.726 12 K HN 0.734 nan 8.250 nan 0.000 0.443 13 R N -0.261 120.333 120.500 0.157 0.000 4.048 13 R HA -0.181 4.159 4.340 0.000 0.000 0.247 13 R C -0.731 175.732 176.300 0.272 0.000 0.258 13 R CA 1.799 58.034 56.100 0.225 0.000 0.890 13 R CB -1.935 28.593 30.300 0.381 0.000 0.995 13 R HN 0.485 nan 8.270 nan 0.000 0.561 14 D N -2.380 118.224 120.400 0.340 0.000 10.686 14 D HA -0.074 4.566 4.640 0.000 0.000 0.307 14 D C -1.212 175.284 176.300 0.326 0.000 3.131 14 D CA 1.080 55.267 54.000 0.311 0.000 2.839 14 D CB -0.688 40.261 40.800 0.248 0.000 1.208 14 D HN 0.298 nan 8.370 nan 0.000 0.940 15 W N 1.844 123.115 121.300 -0.049 0.000 2.429 15 W HA 0.598 5.258 4.660 0.000 0.000 0.314 15 W C -0.053 176.333 176.519 -0.222 0.000 1.062 15 W CA -0.228 57.111 57.345 -0.009 0.000 1.211 15 W CB 0.843 30.246 29.460 -0.096 0.000 1.305 15 W HN 0.220 nan 8.180 nan 0.000 0.476 16 Y N 1.019 121.417 120.300 0.162 0.000 2.633 16 Y HA 0.735 5.285 4.550 0.000 0.000 0.339 16 Y C -0.366 175.589 175.900 0.091 0.000 1.045 16 Y CA -1.831 56.338 58.100 0.115 0.000 1.098 16 Y CB 1.211 39.709 38.460 0.064 0.000 1.296 16 Y HN -0.084 nan 8.280 nan 0.000 0.494 17 V N 2.249 122.314 119.914 0.251 0.000 2.482 17 V HA 0.472 4.592 4.120 0.000 0.000 0.295 17 V C -0.890 175.287 176.094 0.138 0.000 1.026 17 V CA -0.837 61.561 62.300 0.163 0.000 0.856 17 V CB 1.412 33.329 31.823 0.157 0.000 1.001 17 V HN 0.526 nan 8.190 nan 0.000 0.424 18 V N 3.090 123.066 119.914 0.103 0.000 2.472 18 V HA 0.458 4.578 4.120 0.000 0.000 0.290 18 V C -0.355 175.785 176.094 0.078 0.000 1.037 18 V CA -0.482 61.865 62.300 0.077 0.000 0.908 18 V CB 2.082 33.932 31.823 0.045 0.000 0.985 18 V HN 0.907 nan 8.190 nan 0.000 0.454 19 D N 3.453 123.894 120.400 0.069 0.000 2.412 19 D HA 0.437 5.077 4.640 0.000 0.000 0.224 19 D C 0.628 176.962 176.300 0.057 0.000 1.093 19 D CA -0.402 53.637 54.000 0.066 0.000 0.850 19 D CB 1.774 42.610 40.800 0.059 0.000 1.046 19 D HN 0.625 nan 8.370 nan 0.000 0.507 20 A N 3.544 126.400 122.820 0.061 0.000 2.265 20 A HA 0.070 4.390 4.320 0.000 0.000 0.213 20 A C 1.579 179.197 177.584 0.057 0.000 1.255 20 A CA 0.201 52.272 52.037 0.057 0.000 0.862 20 A CB -0.474 18.564 19.000 0.062 0.000 0.852 20 A HN 0.591 nan 8.150 nan 0.000 0.484 21 T N 0.191 114.776 114.554 0.052 0.000 4.341 21 T HA 0.018 4.368 4.350 0.000 0.000 0.204 21 T C 1.956 176.686 174.700 0.049 0.000 1.078 21 T CA 1.278 63.409 62.100 0.050 0.000 1.921 21 T CB -0.688 68.206 68.868 0.043 0.000 1.129 21 T HN 0.501 nan 8.240 nan 0.000 0.308 22 G N 1.775 110.600 108.800 0.041 0.000 2.615 22 G HA2 -0.081 3.879 3.960 0.000 0.000 0.213 22 G HA3 -0.081 3.879 3.960 0.000 0.000 0.213 22 G C 0.310 175.231 174.900 0.036 0.000 1.135 22 G CA 0.295 45.417 45.100 0.037 0.000 0.772 22 G HN 0.414 nan 8.290 nan 0.000 0.542 23 K N 1.072 121.496 120.400 0.040 0.000 2.412 23 K HA 0.104 4.424 4.320 0.000 0.000 0.281 23 K C 0.318 176.941 176.600 0.038 0.000 1.027 23 K CA -0.055 56.253 56.287 0.035 0.000 0.989 23 K CB 0.866 33.387 32.500 0.035 0.000 0.935 23 K HN 0.037 nan 8.250 nan 0.000 0.475 24 T N 4.738 119.307 114.554 0.025 0.000 2.840 24 T HA -0.010 4.340 4.350 0.000 0.000 0.276 24 T C 0.529 175.247 174.700 0.030 0.000 0.912 24 T CA -0.679 61.432 62.100 0.019 0.000 1.116 24 T CB -0.303 68.567 68.868 0.004 0.000 0.895 24 T HN 0.418 nan 8.240 nan 0.000 0.570 25 L N 5.599 126.854 121.223 0.054 0.000 2.806 25 L HA 0.105 4.445 4.340 0.000 0.000 0.282 25 L C 1.326 178.232 176.870 0.060 0.000 1.166 25 L CA 2.354 57.243 54.840 0.083 0.000 0.969 25 L CB -1.012 41.139 42.059 0.154 0.000 1.304 25 L HN 1.131 nan 8.230 nan 0.000 0.474 26 G N 4.692 113.524 108.800 0.053 0.000 2.259 26 G HA2 -0.286 3.674 3.960 0.000 0.000 0.217 26 G HA3 -0.286 3.674 3.960 0.000 0.000 0.217 26 G C 1.193 176.104 174.900 0.020 0.000 1.001 26 G CA 0.390 45.514 45.100 0.040 0.000 0.627 26 G HN 0.642 nan 8.290 nan 0.000 0.501 27 R N -0.478 120.030 120.500 0.014 0.000 2.156 27 R HA 0.407 4.747 4.340 0.000 0.000 0.207 27 R C 2.491 178.793 176.300 0.003 0.000 1.040 27 R CA 1.048 57.151 56.100 0.005 0.000 1.013 27 R CB -0.194 30.108 30.300 0.002 0.000 0.931 27 R HN 0.397 nan 8.270 nan 0.000 0.465 28 L N 0.723 121.953 121.223 0.012 0.000 2.027 28 L HA -0.019 4.321 4.340 0.000 0.000 0.206 28 L C 2.177 179.047 176.870 -0.001 0.000 1.074 28 L CA 1.970 56.815 54.840 0.008 0.000 0.745 28 L CB -0.642 41.430 42.059 0.023 0.000 0.898 28 L HN 0.111 nan 8.230 nan 0.000 0.433 29 A N -1.241 121.588 122.820 0.014 0.000 1.873 29 A HA -0.302 4.018 4.320 0.000 0.000 0.218 29 A C 2.347 179.926 177.584 -0.008 0.000 1.193 29 A CA 2.731 54.775 52.037 0.013 0.000 0.629 29 A CB -1.516 17.507 19.000 0.038 0.000 0.826 29 A HN 0.520 nan 8.150 nan 0.000 0.447 30 T N -0.706 113.844 114.554 -0.007 0.000 2.653 30 T HA -0.188 4.162 4.350 0.000 0.000 0.268 30 T C 1.963 176.636 174.700 -0.046 0.000 1.035 30 T CA 1.789 63.877 62.100 -0.020 0.000 1.154 30 T CB -0.268 68.591 68.868 -0.015 0.000 0.862 30 T HN 0.504 nan 8.240 nan 0.000 0.441 31 E N 0.468 120.637 120.200 -0.052 0.000 2.046 31 E HA -0.012 4.338 4.350 0.000 0.000 0.190 31 E C 2.432 178.959 176.600 -0.123 0.000 0.982 31 E CA 0.639 56.989 56.400 -0.084 0.000 0.800 31 E CB -0.386 29.271 29.700 -0.071 0.000 0.756 31 E HN 0.467 nan 8.360 nan 0.000 0.449 32 L N 0.547 121.710 121.223 -0.101 0.000 1.997 32 L HA -0.284 4.056 4.340 0.000 0.000 0.216 32 L C 2.628 179.411 176.870 -0.145 0.000 1.074 32 L CA 1.663 56.428 54.840 -0.126 0.000 0.763 32 L CB -0.728 41.275 42.059 -0.092 0.000 0.890 32 L HN 0.105 nan 8.230 nan 0.000 0.434 33 A N 0.758 123.518 122.820 -0.099 0.000 1.940 33 A HA -0.227 4.093 4.320 0.000 0.000 0.219 33 A C 2.292 179.807 177.584 -0.115 0.000 1.176 33 A CA 2.012 53.999 52.037 -0.083 0.000 0.631 33 A CB -0.547 18.431 19.000 -0.036 0.000 0.814 33 A HN 0.610 nan 8.150 nan 0.000 0.446 34 R N -0.973 119.442 120.500 -0.142 0.000 2.161 34 R HA 0.103 4.443 4.340 0.000 0.000 0.213 34 R C 2.105 178.219 176.300 -0.310 0.000 1.055 34 R CA 0.783 56.782 56.100 -0.168 0.000 0.996 34 R CB -0.301 29.921 30.300 -0.130 0.000 0.901 34 R HN 0.403 nan 8.270 nan 0.000 0.456 35 R N 0.700 120.946 120.500 -0.422 0.000 2.062 35 R HA 0.004 4.344 4.340 0.000 0.000 0.231 35 R C 2.018 178.090 176.300 -0.380 0.000 1.136 35 R CA 0.888 56.582 56.100 -0.677 0.000 0.948 35 R CB -0.571 29.385 30.300 -0.573 0.000 0.845 35 R HN 0.049 nan 8.270 nan 0.000 0.430 36 L N 1.268 122.326 121.223 -0.275 0.000 2.123 36 L HA -0.261 4.079 4.340 0.000 0.000 0.217 36 L C 2.170 178.940 176.870 -0.167 0.000 1.081 36 L CA 1.826 56.535 54.840 -0.219 0.000 0.772 36 L CB -0.665 41.288 42.059 -0.176 0.000 0.890 36 L HN 0.208 nan 8.230 nan 0.000 0.437 37 R N -1.442 118.973 120.500 -0.142 0.000 2.334 37 R HA 0.170 4.510 4.340 0.000 0.000 0.216 37 R C 1.264 177.539 176.300 -0.041 0.000 0.905 37 R CA 0.729 56.781 56.100 -0.080 0.000 1.064 37 R CB 0.175 30.441 30.300 -0.056 0.000 1.046 37 R HN 0.395 nan 8.270 nan 0.000 0.508 38 G N 1.687 110.462 108.800 -0.042 0.000 2.148 38 G HA2 -0.336 3.624 3.960 0.000 0.000 0.254 38 G HA3 -0.336 3.624 3.960 0.000 0.000 0.254 38 G C 0.551 175.569 174.900 0.197 0.000 0.981 38 G CA 0.493 45.672 45.100 0.132 0.000 0.670 38 G HN 0.387 nan 8.290 nan 0.000 0.528 39 K N 0.700 121.130 120.400 0.050 0.000 2.633 39 K HA -0.051 4.269 4.320 0.000 0.000 0.193 39 K C 1.130 177.812 176.600 0.136 0.000 1.033 39 K CA 1.168 57.488 56.287 0.055 0.000 0.980 39 K CB -0.373 32.118 32.500 -0.015 0.000 0.800 39 K HN 0.916 nan 8.250 nan 0.000 0.493 40 H N -2.111 116.945 119.070 -0.023 0.000 2.534 40 H HA 0.263 4.819 4.556 0.000 0.000 0.250 40 H C -0.205 175.114 175.328 -0.014 0.000 1.256 40 H CA -0.749 55.284 56.048 -0.024 0.000 1.000 40 H CB 0.365 30.099 29.762 -0.046 0.000 1.801 40 H HN 0.054 nan 8.280 nan 0.000 0.569 41 K N -0.374 120.045 120.400 0.032 0.000 2.501 41 K HA 0.388 4.708 4.320 0.000 0.000 0.305 41 K C -0.031 176.553 176.600 -0.027 0.000 2.273 41 K CA -0.186 56.065 56.287 -0.061 0.000 1.183 41 K CB -0.163 32.241 32.500 -0.160 0.000 3.258 41 K HN -0.004 nan 8.250 nan 0.000 0.834 42 A N 1.327 124.129 122.820 -0.030 0.000 2.701 42 A HA 0.169 4.489 4.320 0.000 0.000 0.297 42 A C 1.280 178.925 177.584 0.101 0.000 1.197 42 A CA -0.103 51.896 52.037 -0.062 0.000 0.963 42 A CB -0.056 18.834 19.000 -0.183 0.000 1.175 42 A HN 0.534 nan 8.150 nan 0.000 0.531 43 E N 0.233 120.506 120.200 0.123 0.000 2.048 43 E HA -0.262 4.088 4.350 0.000 0.000 0.202 43 E C 0.443 177.167 176.600 0.208 0.000 1.021 43 E CA 1.252 57.732 56.400 0.133 0.000 0.825 43 E CB -0.428 29.342 29.700 0.117 0.000 0.756 43 E HN 0.622 nan 8.360 nan 0.000 0.454 44 Y N 1.937 122.274 120.300 0.061 0.000 2.974 44 Y HA -0.281 4.269 4.550 0.000 0.000 0.269 44 Y C -0.606 175.377 175.900 0.138 0.000 1.102 44 Y CA 1.726 59.885 58.100 0.098 0.000 0.929 44 Y CB -1.412 37.102 38.460 0.090 0.000 1.172 44 Y HN 0.164 nan 8.280 nan 0.000 0.356 45 T N 5.591 120.351 114.554 0.344 0.000 3.730 45 T HA 0.012 4.362 4.350 0.000 0.000 0.217 45 T C -2.581 172.087 174.700 -0.052 0.000 0.554 45 T CA -0.152 61.979 62.100 0.052 0.000 1.113 45 T CB -0.573 68.242 68.868 -0.089 0.000 1.444 45 T HN 0.279 nan 8.240 nan 0.000 0.559 46 P HA 0.212 nan 4.420 nan 0.000 0.255 46 P C 0.592 177.928 177.300 0.060 0.000 1.248 46 P CA 0.476 63.599 63.100 0.039 0.000 0.807 46 P CB -0.291 31.454 31.700 0.075 0.000 1.150 47 H N -3.580 115.515 119.070 0.041 0.000 2.893 47 H HA 0.398 4.954 4.556 0.000 0.000 0.270 47 H C -0.160 175.181 175.328 0.020 0.000 1.095 47 H CA -0.358 55.705 56.048 0.024 0.000 1.186 47 H CB -0.216 29.557 29.762 0.018 0.000 1.562 47 H HN -0.248 nan 8.280 nan 0.000 0.536 48 V N 1.898 121.658 119.914 -0.256 0.000 2.448 48 V HA 0.112 4.232 4.120 0.000 0.000 0.295 48 V C -0.427 175.625 176.094 -0.070 0.000 1.025 48 V CA -1.055 61.155 62.300 -0.150 0.000 0.859 48 V CB 1.702 33.385 31.823 -0.234 0.000 0.988 48 V HN 0.381 nan 8.190 nan 0.000 0.431 49 D N 3.734 124.115 120.400 -0.032 0.000 2.348 49 D HA 0.053 4.693 4.640 0.000 0.000 0.259 49 D C 1.078 177.362 176.300 -0.028 0.000 1.296 49 D CA 0.174 54.154 54.000 -0.034 0.000 0.931 49 D CB 1.261 42.036 40.800 -0.042 0.000 1.067 49 D HN 0.721 nan 8.370 nan 0.000 0.503 50 T N 0.516 115.062 114.554 -0.013 0.000 3.092 50 T HA 0.364 4.714 4.350 0.000 0.000 0.258 50 T C 1.067 175.788 174.700 0.035 0.000 1.031 50 T CA -0.369 61.742 62.100 0.019 0.000 0.925 50 T CB 0.341 69.234 68.868 0.041 0.000 1.036 50 T HN 0.257 nan 8.240 nan 0.000 0.544 51 G N 0.848 109.636 108.800 -0.019 0.000 2.651 51 G HA2 0.446 4.406 3.960 0.000 0.000 0.260 51 G HA3 0.446 4.406 3.960 0.000 0.000 0.260 51 G C -0.733 174.130 174.900 -0.062 0.000 1.216 51 G CA -0.481 44.594 45.100 -0.042 0.000 0.913 51 G HN 0.250 nan 8.290 nan 0.000 0.535 52 D N -1.359 119.000 120.400 -0.068 0.000 2.387 52 D HA 0.327 4.967 4.640 0.000 0.000 0.255 52 D C -0.766 175.379 176.300 -0.258 0.000 1.081 52 D CA 0.052 54.044 54.000 -0.015 0.000 0.994 52 D CB 0.964 41.834 40.800 0.116 0.000 1.127 52 D HN 0.284 nan 8.370 nan 0.000 0.513 53 Y N 0.411 120.511 120.300 -0.334 0.000 2.341 53 Y HA 0.333 4.883 4.550 0.000 0.000 0.340 53 Y C 0.331 175.940 175.900 -0.485 0.000 0.997 53 Y CA -0.945 56.717 58.100 -0.731 0.000 1.149 53 Y CB 0.910 38.254 38.460 -1.859 0.000 1.171 53 Y HN 0.134 nan 8.280 nan 0.000 0.494 54 I N 5.291 125.708 120.570 -0.255 0.000 2.418 54 I HA 0.468 4.638 4.170 0.000 0.000 0.287 54 I C -1.047 175.020 176.117 -0.084 0.000 1.008 54 I CA -1.317 59.932 61.300 -0.084 0.000 1.104 54 I CB 1.112 39.067 38.000 -0.075 0.000 1.264 54 I HN 0.477 nan 8.210 nan 0.000 0.438 55 I N 8.180 128.762 120.570 0.020 0.000 2.301 55 I HA 0.538 4.708 4.170 0.000 0.000 0.292 55 I C -0.585 175.587 176.117 0.093 0.000 1.046 55 I CA 0.063 61.411 61.300 0.080 0.000 1.282 55 I CB 0.809 38.847 38.000 0.063 0.000 1.409 55 I HN 0.434 nan 8.210 nan 0.000 0.484 56 V N 7.223 127.195 119.914 0.097 0.000 3.264 56 V HA 0.448 4.569 4.120 0.000 0.000 0.304 56 V C 0.120 176.309 176.094 0.158 0.000 1.086 56 V CA -0.316 62.041 62.300 0.094 0.000 1.090 56 V CB 1.402 33.254 31.823 0.049 0.000 1.112 56 V HN 0.740 nan 8.190 nan 0.000 0.472 57 L N 1.822 123.123 121.223 0.129 0.000 2.582 57 L HA 0.451 4.791 4.340 0.000 0.000 0.257 57 L C -0.107 176.827 176.870 0.107 0.000 0.974 57 L CA -0.577 54.349 54.840 0.143 0.000 0.851 57 L CB 1.383 43.518 42.059 0.127 0.000 1.424 57 L HN 0.780 nan 8.230 nan 0.000 0.412 58 N N 1.216 119.979 118.700 0.105 0.000 2.725 58 N HA -0.218 4.522 4.740 0.000 0.000 0.251 58 N C 0.993 176.545 175.510 0.070 0.000 1.031 58 N CA 0.773 53.869 53.050 0.077 0.000 0.720 58 N CB -0.304 38.221 38.487 0.062 0.000 0.930 58 N HN 0.758 nan 8.380 nan 0.000 0.543 59 A N 0.561 123.424 122.820 0.072 0.000 1.933 59 A HA -0.203 4.117 4.320 0.000 0.000 0.218 59 A C 1.854 179.460 177.584 0.037 0.000 1.175 59 A CA 1.861 53.930 52.037 0.053 0.000 0.628 59 A CB -0.260 18.762 19.000 0.037 0.000 0.814 59 A HN 0.656 nan 8.150 nan 0.000 0.444 60 D N -0.096 120.320 120.400 0.026 0.000 2.354 60 D HA -0.153 4.487 4.640 0.000 0.000 0.216 60 D C 1.249 177.572 176.300 0.039 0.000 0.970 60 D CA 1.277 55.282 54.000 0.009 0.000 0.905 60 D CB -0.306 40.497 40.800 0.005 0.000 0.903 60 D HN 0.505 nan 8.370 nan 0.000 0.508 61 K N 0.005 120.439 120.400 0.057 0.000 2.358 61 K HA 0.165 4.485 4.320 0.000 0.000 0.200 61 K C 0.411 177.067 176.600 0.094 0.000 1.030 61 K CA -0.341 55.988 56.287 0.070 0.000 1.097 61 K CB 1.222 33.755 32.500 0.056 0.000 0.862 61 K HN 0.038 nan 8.250 nan 0.000 0.534 62 V N 1.667 121.649 119.914 0.113 0.000 3.209 62 V HA 0.069 4.189 4.120 0.000 0.000 0.305 62 V C -0.151 176.045 176.094 0.170 0.000 1.127 62 V CA 0.096 62.479 62.300 0.139 0.000 1.235 62 V CB 0.751 32.674 31.823 0.167 0.000 0.987 62 V HN 0.311 nan 8.190 nan 0.000 0.499 63 A N 4.639 127.530 122.820 0.118 0.000 2.320 63 A HA 0.700 5.020 4.320 0.000 0.000 0.334 63 A C 0.286 177.871 177.584 0.001 0.000 1.147 63 A CA 0.095 52.169 52.037 0.061 0.000 0.820 63 A CB 1.957 20.978 19.000 0.034 0.000 1.218 63 A HN 1.035 nan 8.150 nan 0.000 0.482 64 V N 0.621 120.478 119.914 -0.095 0.000 3.029 64 V HA 0.334 4.454 4.120 0.000 0.000 0.230 64 V C 0.649 176.643 176.094 -0.166 0.000 1.254 64 V CA 1.832 63.991 62.300 -0.236 0.000 1.276 64 V CB -0.081 31.376 31.823 -0.609 0.000 1.080 64 V HN 1.398 nan 8.190 nan 0.000 0.495 65 T N -1.243 113.234 114.554 -0.129 0.000 0.542 65 T HA 0.229 4.579 4.350 0.000 0.000 0.774 65 T C 0.318 174.957 174.700 -0.102 0.000 0.992 65 T CA 0.349 62.394 62.100 -0.093 0.000 4.077 65 T CB -1.297 67.527 68.868 -0.074 0.000 2.303 65 T HN 1.952 nan 8.240 nan 0.000 0.398 66 G N 2.315 111.074 108.800 -0.069 0.000 2.602 66 G HA2 -0.366 3.594 3.960 0.000 0.000 0.306 66 G HA3 -0.366 3.594 3.960 0.000 0.000 0.306 66 G C 0.553 175.413 174.900 -0.066 0.000 1.301 66 G CA 1.148 46.212 45.100 -0.060 0.000 0.974 66 G HN 1.130 nan 8.290 nan 0.000 0.547 67 N N 0.507 119.169 118.700 -0.063 0.000 2.268 67 N HA 0.171 4.911 4.740 0.000 0.000 0.204 67 N C 1.933 177.393 175.510 -0.082 0.000 1.124 67 N CA 0.303 53.319 53.050 -0.057 0.000 0.838 67 N CB 0.049 38.515 38.487 -0.035 0.000 0.994 67 N HN 0.534 nan 8.380 nan 0.000 0.489 68 K N 0.412 120.731 120.400 -0.135 0.000 2.127 68 K HA -0.243 4.077 4.320 0.000 0.000 0.208 68 K C 1.826 178.291 176.600 -0.226 0.000 1.047 68 K CA 1.026 57.195 56.287 -0.197 0.000 0.927 68 K CB -0.056 32.267 32.500 -0.296 0.000 0.716 68 K HN 0.211 nan 8.250 nan 0.000 0.450 69 R N 0.914 121.272 120.500 -0.236 0.000 2.105 69 R HA -0.122 4.218 4.340 0.000 0.000 0.239 69 R C 1.763 178.146 176.300 0.138 0.000 1.135 69 R CA 2.035 58.070 56.100 -0.108 0.000 0.967 69 R CB -0.041 30.254 30.300 -0.009 0.000 0.861 69 R HN 0.360 nan 8.270 nan 0.000 0.442 70 T N -4.255 110.334 114.554 0.058 0.000 3.044 70 T HA 0.193 4.543 4.350 0.000 0.000 0.260 70 T C 0.164 174.894 174.700 0.049 0.000 1.019 70 T CA -0.089 62.055 62.100 0.075 0.000 0.921 70 T CB 0.539 69.434 68.868 0.046 0.000 1.053 70 T HN 0.067 nan 8.240 nan 0.000 0.533 71 D N 0.314 120.729 120.400 0.024 0.000 2.500 71 D HA 0.266 4.906 4.640 0.000 0.000 0.217 71 D C 0.478 176.765 176.300 -0.021 0.000 1.159 71 D CA -0.246 53.753 54.000 -0.001 0.000 0.828 71 D CB 0.492 41.281 40.800 -0.017 0.000 1.039 71 D HN 0.273 nan 8.370 nan 0.000 0.512 72 K N 0.815 121.209 120.400 -0.009 0.000 2.230 72 K HA 0.097 4.417 4.320 0.000 0.000 0.253 72 K C 1.542 178.044 176.600 -0.162 0.000 1.008 72 K CA -0.121 56.117 56.287 -0.083 0.000 0.910 72 K CB 1.510 33.975 32.500 -0.057 0.000 0.994 72 K HN -0.131 nan 8.250 nan 0.000 0.495 73 V N -0.012 119.727 119.914 -0.291 0.000 2.227 73 V HA -0.186 3.934 4.120 0.000 0.000 0.238 73 V C 0.321 176.128 176.094 -0.478 0.000 1.039 73 V CA 0.615 62.678 62.300 -0.395 0.000 0.990 73 V CB -1.220 30.482 31.823 -0.201 0.000 0.635 73 V HN 0.862 nan 8.190 nan 0.000 0.453 74 Y N 0.303 120.513 120.300 -0.149 0.000 2.929 74 Y HA -0.206 4.344 4.550 0.000 0.000 0.184 74 Y C -0.246 175.575 175.900 -0.132 0.000 1.541 74 Y CA 0.444 58.497 58.100 -0.079 0.000 0.948 74 Y CB -2.123 36.323 38.460 -0.023 0.000 1.494 74 Y HN 0.445 nan 8.280 nan 0.000 0.342 75 Y N 1.556 121.978 120.300 0.204 0.000 2.420 75 Y HA 0.589 5.139 4.550 0.000 0.000 0.334 75 Y C 0.579 176.622 175.900 0.238 0.000 1.094 75 Y CA -0.877 57.317 58.100 0.157 0.000 1.126 75 Y CB 1.542 40.051 38.460 0.082 0.000 1.217 75 Y HN 0.510 nan 8.280 nan 0.000 0.462 76 H N -1.880 117.340 119.070 0.250 0.000 2.990 76 H HA 0.595 5.151 4.556 0.000 0.000 0.343 76 H C -1.999 173.424 175.328 0.158 0.000 1.270 76 H CA -1.143 55.013 56.048 0.180 0.000 1.118 76 H CB 1.611 31.451 29.762 0.130 0.000 1.861 76 H HN 0.742 nan 8.280 nan 0.000 0.544 77 H N -0.344 118.767 119.070 0.069 0.000 2.492 77 H HA 0.272 4.828 4.556 0.000 0.000 0.345 77 H C 0.608 175.989 175.328 0.088 0.000 1.136 77 H CA -0.248 55.797 56.048 -0.004 0.000 1.202 77 H CB 1.969 31.742 29.762 0.018 0.000 1.524 77 H HN 0.896 nan 8.280 nan 0.000 0.506 78 T N 0.932 115.643 114.554 0.260 0.000 3.107 78 T HA 0.175 4.525 4.350 0.000 0.000 0.249 78 T C 1.488 176.393 174.700 0.342 0.000 1.096 78 T CA 0.413 62.700 62.100 0.310 0.000 1.012 78 T CB -0.105 68.906 68.868 0.238 0.000 0.977 78 T HN 0.908 nan 8.240 nan 0.000 0.527 79 G N 0.527 109.603 108.800 0.461 0.000 2.184 79 G HA2 -0.243 3.717 3.960 0.000 0.000 0.264 79 G HA3 -0.243 3.717 3.960 0.000 0.000 0.264 79 G C -0.065 174.828 174.900 -0.011 0.000 0.975 79 G CA 0.418 45.553 45.100 0.060 0.000 0.642 79 G HN 0.755 nan 8.290 nan 0.000 0.536 80 H N -1.473 117.736 119.070 0.232 0.000 2.615 80 H HA 0.703 5.259 4.556 0.000 0.000 0.346 80 H C 1.474 176.893 175.328 0.151 0.000 1.200 80 H CA -0.237 55.892 56.048 0.134 0.000 1.264 80 H CB 1.422 31.230 29.762 0.077 0.000 1.699 80 H HN 0.311 nan 8.280 nan 0.000 0.567 81 I N 0.156 120.876 120.570 0.250 0.000 4.888 81 I HA -0.422 3.748 4.170 0.000 0.000 0.040 81 I C 0.556 176.747 176.117 0.123 0.000 0.635 81 I CA 2.439 63.828 61.300 0.149 0.000 0.288 81 I CB -0.593 37.471 38.000 0.108 0.000 0.362 81 I HN 0.845 nan 8.210 nan 0.000 0.152 82 G N 0.868 109.720 108.800 0.086 0.000 4.412 82 G HA2 0.560 4.520 3.960 0.000 0.000 0.262 82 G HA3 0.560 4.520 3.960 0.000 0.000 0.262 82 G C -0.248 174.604 174.900 -0.081 0.000 1.142 82 G CA 0.337 45.465 45.100 0.046 0.000 0.783 82 G HN 0.988 nan 8.290 nan 0.000 0.533 83 G N 0.798 109.500 108.800 -0.164 0.000 2.857 83 G HA2 0.442 4.402 3.960 0.000 0.000 0.326 83 G HA3 0.442 4.402 3.960 0.000 0.000 0.326 83 G C -0.439 174.048 174.900 -0.688 0.000 0.950 83 G CA -0.392 44.536 45.100 -0.288 0.000 1.400 83 G HN 0.520 nan 8.290 nan 0.000 0.473 84 I N 1.809 122.083 120.570 -0.494 0.000 2.442 84 I HA 0.349 4.519 4.170 0.000 0.000 0.279 84 I C 0.216 176.191 176.117 -0.236 0.000 1.081 84 I CA -1.241 59.804 61.300 -0.425 0.000 1.197 84 I CB 0.170 38.008 38.000 -0.270 0.000 1.394 84 I HN 0.060 nan 8.210 nan 0.000 0.488 85 K N 5.311 125.507 120.400 -0.340 0.000 2.276 85 K HA 0.349 4.669 4.320 0.000 0.000 0.259 85 K C -0.459 176.072 176.600 -0.115 0.000 1.001 85 K CA -0.166 55.959 56.287 -0.271 0.000 0.927 85 K CB 0.650 32.864 32.500 -0.477 0.000 0.969 85 K HN 0.730 nan 8.250 nan 0.000 0.490 86 Q N -1.390 118.414 119.800 0.007 0.000 2.545 86 Q HA 0.689 5.029 4.340 0.000 0.000 0.273 86 Q C -1.929 174.073 176.000 0.004 0.000 0.975 86 Q CA -1.034 54.794 55.803 0.042 0.000 0.876 86 Q CB 1.814 30.589 28.738 0.061 0.000 1.472 86 Q HN 0.600 nan 8.270 nan 0.000 0.389 87 A N 0.699 123.518 122.820 -0.002 0.000 2.604 87 A HA 0.816 5.136 4.320 0.000 0.000 0.295 87 A C -0.829 176.793 177.584 0.064 0.000 1.067 87 A CA -0.442 51.609 52.037 0.024 0.000 0.683 87 A CB 2.097 21.123 19.000 0.043 0.000 1.281 87 A HN 0.702 nan 8.150 nan 0.000 0.407 88 T N 0.104 114.695 114.554 0.063 0.000 2.882 88 T HA 0.399 4.749 4.350 0.000 0.000 0.287 88 T C 1.162 175.998 174.700 0.226 0.000 1.014 88 T CA 0.144 62.317 62.100 0.122 0.000 1.049 88 T CB 0.045 68.962 68.868 0.081 0.000 1.001 88 T HN 0.676 nan 8.240 nan 0.000 0.525 89 F N 2.234 122.289 119.950 0.175 0.000 2.043 89 F HA -0.171 4.356 4.527 0.000 0.000 0.297 89 F C 2.347 178.203 175.800 0.093 0.000 1.121 89 F CA 2.551 60.676 58.000 0.208 0.000 1.199 89 F CB -0.282 38.820 39.000 0.170 0.000 0.968 89 F HN 0.891 nan 8.300 nan 0.000 0.478 90 E N -0.321 120.058 120.200 0.298 0.000 2.118 90 E HA -0.270 4.081 4.350 0.000 0.000 0.195 90 E C 1.929 178.523 176.600 -0.009 0.000 0.992 90 E CA 1.762 58.246 56.400 0.141 0.000 0.804 90 E CB -0.816 28.978 29.700 0.155 0.000 0.741 90 E HN 0.609 nan 8.360 nan 0.000 0.458 91 E N 0.333 120.535 120.200 0.004 0.000 2.077 91 E HA -0.154 4.196 4.350 0.000 0.000 0.193 91 E C 2.223 178.766 176.600 -0.095 0.000 0.989 91 E CA 1.510 57.893 56.400 -0.029 0.000 0.800 91 E CB -0.071 29.629 29.700 -0.000 0.000 0.746 91 E HN 0.356 nan 8.360 nan 0.000 0.452 92 M N 0.282 119.782 119.600 -0.167 0.000 2.099 92 M HA -0.145 4.335 4.480 0.000 0.000 0.262 92 M C 2.241 178.375 176.300 -0.277 0.000 1.067 92 M CA 1.005 56.151 55.300 -0.257 0.000 1.124 92 M CB -0.447 31.899 32.600 -0.423 0.000 1.353 92 M HN 0.161 nan 8.290 nan 0.000 0.410 93 I N 0.663 121.010 120.570 -0.373 0.000 2.502 93 I HA -0.225 3.945 4.170 0.000 0.000 0.258 93 I C 2.529 178.556 176.117 -0.151 0.000 1.172 93 I CA 1.275 62.398 61.300 -0.294 0.000 1.430 93 I CB -1.680 36.126 38.000 -0.323 0.000 1.086 93 I HN 0.191 nan 8.210 nan 0.000 0.440 94 A N 1.481 124.228 122.820 -0.122 0.000 1.878 94 A HA -0.070 4.250 4.320 0.000 0.000 0.213 94 A C 1.478 179.026 177.584 -0.061 0.000 1.192 94 A CA 0.329 52.325 52.037 -0.068 0.000 0.619 94 A CB -0.191 18.782 19.000 -0.044 0.000 0.837 94 A HN 0.496 nan 8.150 nan 0.000 0.446 95 R N -0.431 120.025 120.500 -0.073 0.000 2.215 95 R HA 0.586 4.926 4.340 0.000 0.000 0.336 95 R C -0.787 175.461 176.300 -0.087 0.000 0.996 95 R CA -0.597 55.464 56.100 -0.065 0.000 0.847 95 R CB 0.388 30.658 30.300 -0.051 0.000 1.127 95 R HN 0.267 nan 8.270 nan 0.000 0.465 96 R N 2.354 122.809 120.500 -0.075 0.000 2.730 96 R HA -0.103 4.237 4.340 0.000 0.000 0.290 96 R C -2.056 174.173 176.300 -0.120 0.000 0.964 96 R CA 0.025 56.076 56.100 -0.083 0.000 0.782 96 R CB -0.617 29.637 30.300 -0.077 0.000 2.060 96 R HN 0.607 nan 8.270 nan 0.000 0.503 97 P HA -0.087 nan 4.420 nan 0.000 0.222 97 P C 0.587 177.818 177.300 -0.116 0.000 1.153 97 P CA 0.862 63.872 63.100 -0.149 0.000 0.798 97 P CB 0.251 31.887 31.700 -0.106 0.000 0.796 98 E N -0.403 119.752 120.200 -0.074 0.000 2.284 98 E HA -0.232 4.118 4.350 0.000 0.000 0.200 98 E C 2.064 178.627 176.600 -0.061 0.000 1.008 98 E CA 0.933 57.303 56.400 -0.051 0.000 0.829 98 E CB -0.455 29.211 29.700 -0.057 0.000 0.744 98 E HN 0.027 nan 8.360 nan 0.000 0.491 99 R N 0.222 120.661 120.500 -0.101 0.000 2.075 99 R HA -0.092 4.248 4.340 0.000 0.000 0.232 99 R C 1.933 178.151 176.300 -0.136 0.000 1.126 99 R CA 1.070 57.099 56.100 -0.118 0.000 0.963 99 R CB -0.566 29.628 30.300 -0.176 0.000 0.858 99 R HN 0.106 nan 8.270 nan 0.000 0.435 100 V N 1.146 120.945 119.914 -0.191 0.000 2.332 100 V HA -0.269 3.851 4.120 0.000 0.000 0.248 100 V C 2.308 178.414 176.094 0.020 0.000 1.055 100 V CA 1.834 64.038 62.300 -0.160 0.000 1.038 100 V CB -0.555 31.172 31.823 -0.161 0.000 0.651 100 V HN 0.252 nan 8.190 nan 0.000 0.450 101 I N 0.129 120.715 120.570 0.025 0.000 2.163 101 I HA -0.211 3.959 4.170 0.000 0.000 0.240 101 I C 2.557 178.718 176.117 0.075 0.000 1.081 101 I CA 1.697 63.031 61.300 0.057 0.000 1.353 101 I CB -1.155 36.864 38.000 0.031 0.000 1.054 101 I HN 0.419 nan 8.210 nan 0.000 0.407 102 E N 1.273 121.517 120.200 0.073 0.000 2.055 102 E HA -0.291 4.059 4.350 0.000 0.000 0.209 102 E C 2.175 178.924 176.600 0.249 0.000 1.036 102 E CA 2.262 58.785 56.400 0.205 0.000 0.849 102 E CB -0.512 29.323 29.700 0.225 0.000 0.767 102 E HN 0.607 nan 8.360 nan 0.000 0.461 103 I N -0.365 120.278 120.570 0.121 0.000 2.361 103 I HA -0.179 3.991 4.170 0.000 0.000 0.251 103 I C 2.103 178.305 176.117 0.142 0.000 1.133 103 I CA 1.670 63.029 61.300 0.099 0.000 1.413 103 I CB -0.103 37.932 38.000 0.059 0.000 1.073 103 I HN 0.028 nan 8.210 nan 0.000 0.424 104 A N 0.961 123.876 122.820 0.158 0.000 1.832 104 A HA -0.111 4.209 4.320 0.000 0.000 0.214 104 A C 2.500 180.156 177.584 0.120 0.000 1.204 104 A CA 2.115 54.242 52.037 0.149 0.000 0.606 104 A CB -1.529 17.562 19.000 0.153 0.000 0.849 104 A HN 0.553 nan 8.150 nan 0.000 0.445 105 V N 0.251 120.239 119.914 0.123 0.000 2.594 105 V HA -0.244 3.876 4.120 0.000 0.000 0.253 105 V C 2.198 178.387 176.094 0.159 0.000 1.069 105 V CA 2.965 65.329 62.300 0.107 0.000 1.082 105 V CB -0.763 31.096 31.823 0.060 0.000 0.680 105 V HN 0.638 nan 8.190 nan 0.000 0.469 106 K N 0.835 121.373 120.400 0.230 0.000 1.991 106 K HA -0.081 4.239 4.320 0.000 0.000 0.212 106 K C 2.123 178.761 176.600 0.064 0.000 1.049 106 K CA 2.048 58.427 56.287 0.153 0.000 0.932 106 K CB -1.156 31.327 32.500 -0.030 0.000 0.717 106 K HN 0.549 nan 8.250 nan 0.000 0.441 107 G N 0.351 109.186 108.800 0.058 0.000 2.564 107 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 107 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 107 G C 1.177 176.100 174.900 0.038 0.000 1.120 107 G CA 0.949 46.074 45.100 0.042 0.000 0.752 107 G HN 0.335 nan 8.290 nan 0.000 0.558 108 M N -0.618 119.011 119.600 0.048 0.000 2.414 108 M HA 0.332 4.812 4.480 0.000 0.000 0.251 108 M C -0.117 176.197 176.300 0.024 0.000 1.116 108 M CA 0.204 55.523 55.300 0.031 0.000 1.056 108 M CB 0.483 33.100 32.600 0.029 0.000 1.388 108 M HN -0.025 nan 8.290 nan 0.000 0.487 109 L N 1.390 122.635 121.223 0.037 0.000 2.322 109 L HA 0.487 4.827 4.340 0.000 0.000 0.279 109 L C -1.987 174.893 176.870 0.017 0.000 1.036 109 L CA -2.100 52.757 54.840 0.028 0.000 0.807 109 L CB 0.150 42.241 42.059 0.053 0.000 1.226 109 L HN -0.121 nan 8.230 nan 0.000 0.433 110 P HA 0.021 nan 4.420 nan 0.000 0.271 110 P C -0.230 177.070 177.300 0.001 0.000 1.238 110 P CA -0.525 62.579 63.100 0.006 0.000 0.794 110 P CB 0.359 32.064 31.700 0.008 0.000 0.959 111 K N -0.012 120.387 120.400 -0.001 0.000 2.406 111 K HA -0.269 4.051 4.320 0.000 0.000 0.099 111 K C 1.253 177.846 176.600 -0.012 0.000 0.928 111 K CA 2.203 58.486 56.287 -0.005 0.000 0.722 111 K CB -2.309 30.191 32.500 -0.000 0.000 0.387 111 K HN 0.609 nan 8.250 nan 0.000 1.052 112 G N -1.764 107.031 108.800 -0.009 0.000 2.851 112 G HA2 0.371 4.331 3.960 0.000 0.000 0.208 112 G HA3 0.371 4.331 3.960 0.000 0.000 0.208 112 G C -1.682 173.214 174.900 -0.007 0.000 1.894 112 G CA -0.066 45.026 45.100 -0.014 0.000 0.732 112 G HN 0.449 nan 8.290 nan 0.000 0.802 113 P HA -0.183 nan 4.420 nan 0.000 0.219 113 P C 2.067 179.374 177.300 0.011 0.000 1.159 113 P CA 1.318 64.421 63.100 0.005 0.000 0.944 113 P CB -0.008 31.698 31.700 0.010 0.000 0.792 114 L N -1.569 119.664 121.223 0.016 0.000 2.007 114 L HA -0.059 4.281 4.340 0.000 0.000 0.205 114 L C 2.565 179.444 176.870 0.015 0.000 1.073 114 L CA 2.000 56.852 54.840 0.019 0.000 0.744 114 L CB -1.448 40.628 42.059 0.029 0.000 0.898 114 L HN 0.071 nan 8.230 nan 0.000 0.435 115 G N -0.318 108.490 108.800 0.013 0.000 2.624 115 G HA2 -0.405 3.555 3.960 0.000 0.000 0.221 115 G HA3 -0.405 3.555 3.960 0.000 0.000 0.221 115 G C 1.590 176.508 174.900 0.030 0.000 1.169 115 G CA 1.350 46.460 45.100 0.016 0.000 0.771 115 G HN 0.297 nan 8.290 nan 0.000 0.598 116 R N 0.376 120.881 120.500 0.008 0.000 2.103 116 R HA -0.067 4.273 4.340 0.000 0.000 0.242 116 R C 3.032 179.368 176.300 0.060 0.000 1.142 116 R CA 1.729 57.831 56.100 0.003 0.000 0.960 116 R CB -0.409 29.879 30.300 -0.019 0.000 0.858 116 R HN 0.402 nan 8.270 nan 0.000 0.439 117 A N 0.389 123.233 122.820 0.039 0.000 1.897 117 A HA -0.144 4.176 4.320 0.000 0.000 0.215 117 A C 2.122 179.711 177.584 0.009 0.000 1.181 117 A CA 1.483 53.539 52.037 0.032 0.000 0.620 117 A CB -0.410 18.600 19.000 0.016 0.000 0.821 117 A HN 0.257 nan 8.150 nan 0.000 0.443 118 M N -1.763 117.835 119.600 -0.003 0.000 2.149 118 M HA -0.098 4.382 4.480 0.000 0.000 0.261 118 M C 2.129 178.399 176.300 -0.049 0.000 1.064 118 M CA 1.765 57.029 55.300 -0.060 0.000 1.102 118 M CB -0.702 31.870 32.600 -0.045 0.000 1.369 118 M HN 0.426 nan 8.290 nan 0.000 0.408 119 F N 1.803 121.692 119.950 -0.102 0.000 2.293 119 F HA -0.053 4.474 4.527 0.000 0.000 0.300 119 F C 2.245 177.990 175.800 -0.093 0.000 1.086 119 F CA 1.258 59.203 58.000 -0.091 0.000 1.375 119 F CB -0.171 38.793 39.000 -0.060 0.000 1.045 119 F HN -0.035 nan 8.300 nan 0.000 0.516 120 R N 0.359 120.923 120.500 0.107 0.000 2.285 120 R HA -0.083 4.257 4.340 0.000 0.000 0.213 120 R C 1.305 177.539 176.300 -0.111 0.000 1.068 120 R CA 0.968 57.093 56.100 0.042 0.000 1.004 120 R CB -0.306 30.040 30.300 0.077 0.000 0.873 120 R HN 0.299 nan 8.270 nan 0.000 0.467 121 K N 0.735 120.977 120.400 -0.264 0.000 2.437 121 K HA 0.062 4.382 4.320 0.000 0.000 0.198 121 K C -0.316 176.047 176.600 -0.395 0.000 1.024 121 K CA -0.033 55.993 56.287 -0.435 0.000 1.148 121 K CB 0.310 32.312 32.500 -0.829 0.000 0.860 121 K HN -0.066 nan 8.250 nan 0.000 0.515 122 L N 1.412 122.398 121.223 -0.395 0.000 2.295 122 L HA 0.319 4.659 4.340 0.000 0.000 0.281 122 L C -1.381 175.316 176.870 -0.288 0.000 1.018 122 L CA -0.774 53.828 54.840 -0.396 0.000 0.841 122 L CB 0.875 42.591 42.059 -0.572 0.000 1.218 122 L HN -0.246 nan 8.230 nan 0.000 0.424 123 K N 4.565 124.887 120.400 -0.130 0.000 2.347 123 K HA 0.361 4.681 4.320 0.000 0.000 0.262 123 K C 0.838 177.502 176.600 0.106 0.000 1.052 123 K CA -0.181 56.119 56.287 0.022 0.000 0.946 123 K CB 1.115 33.762 32.500 0.244 0.000 1.220 123 K HN 0.494 nan 8.250 nan 0.000 0.450 124 V N 0.055 119.937 119.914 -0.052 0.000 2.251 124 V HA 0.154 4.274 4.120 0.000 0.000 0.237 124 V C -0.113 176.102 176.094 0.203 0.000 1.040 124 V CA 0.206 62.522 62.300 0.027 0.000 1.005 124 V CB -1.172 30.619 31.823 -0.052 0.000 0.645 124 V HN 0.727 nan 8.190 nan 0.000 0.458 125 Y N -0.688 119.638 120.300 0.044 0.000 2.594 125 Y HA 0.025 4.575 4.550 0.000 0.000 0.026 125 Y C 0.851 176.773 175.900 0.035 0.000 1.795 125 Y CA 0.107 58.239 58.100 0.053 0.000 1.356 125 Y CB -1.518 36.996 38.460 0.091 0.000 2.007 125 Y HN 0.479 nan 8.280 nan 0.000 0.267 126 A N 2.491 125.397 122.820 0.143 0.000 2.178 126 A HA 0.465 4.785 4.320 0.000 0.000 0.211 126 A C 1.452 179.092 177.584 0.093 0.000 1.157 126 A CA 1.072 53.160 52.037 0.085 0.000 0.780 126 A CB -0.230 18.790 19.000 0.034 0.000 0.828 126 A HN 1.115 nan 8.150 nan 0.000 0.476 127 G N -0.940 107.938 108.800 0.130 0.000 2.736 127 G HA2 0.287 4.247 3.960 0.000 0.000 0.229 127 G HA3 0.287 4.247 3.960 0.000 0.000 0.229 127 G C 0.298 175.243 174.900 0.075 0.000 1.380 127 G CA -0.006 45.147 45.100 0.088 0.000 1.040 127 G HN 0.287 nan 8.290 nan 0.000 0.568 128 N N -0.641 118.080 118.700 0.035 0.000 2.187 128 N HA 0.151 4.891 4.740 0.000 0.000 0.212 128 N C -0.793 174.699 175.510 -0.030 0.000 1.152 128 N CA -0.026 53.034 53.050 0.016 0.000 0.872 128 N CB 0.337 38.830 38.487 0.010 0.000 1.025 128 N HN 0.508 nan 8.380 nan 0.000 0.514 129 E N -0.305 119.851 120.200 -0.075 0.000 2.430 129 E HA 0.303 4.653 4.350 0.000 0.000 0.279 129 E C -1.000 175.415 176.600 -0.309 0.000 1.003 129 E CA -0.862 55.417 56.400 -0.203 0.000 0.801 129 E CB 0.878 30.447 29.700 -0.217 0.000 1.313 129 E HN 0.217 nan 8.360 nan 0.000 0.459 130 H N -0.576 118.261 119.070 -0.389 0.000 2.985 130 H HA 0.494 5.050 4.556 0.000 0.000 0.360 130 H C -0.944 174.125 175.328 -0.431 0.000 1.221 130 H CA -1.045 54.582 56.048 -0.702 0.000 1.121 130 H CB 1.351 30.585 29.762 -0.880 0.000 1.854 130 H HN 0.509 nan 8.280 nan 0.000 0.551 131 N N 0.747 119.244 118.700 -0.338 0.000 2.558 131 N HA 0.030 4.770 4.740 0.000 0.000 0.281 131 N C -0.547 174.826 175.510 -0.227 0.000 1.219 131 N CA -0.409 52.490 53.050 -0.251 0.000 0.942 131 N CB -0.475 37.904 38.487 -0.181 0.000 1.241 131 N HN 0.551 nan 8.380 nan 0.000 0.511 132 H N -0.429 118.830 119.070 0.314 0.000 2.475 132 H HA 0.400 4.956 4.556 0.000 0.000 0.276 132 H C 1.280 176.630 175.328 0.036 0.000 1.126 132 H CA -0.198 55.903 56.048 0.089 0.000 1.023 132 H CB 0.560 30.307 29.762 -0.025 0.000 1.669 132 H HN 0.392 nan 8.280 nan 0.000 0.573 133 A N 1.191 124.076 122.820 0.109 0.000 1.927 133 A HA -0.235 4.085 4.320 0.000 0.000 0.220 133 A C 2.506 180.062 177.584 -0.046 0.000 1.185 133 A CA 2.056 54.103 52.037 0.017 0.000 0.639 133 A CB -0.514 18.451 19.000 -0.058 0.000 0.820 133 A HN 0.440 nan 8.150 nan 0.000 0.451 134 A N -1.131 121.635 122.820 -0.090 0.000 2.066 134 A HA -0.062 4.258 4.320 0.000 0.000 0.218 134 A C 1.873 179.311 177.584 -0.243 0.000 1.157 134 A CA 1.317 53.270 52.037 -0.140 0.000 0.670 134 A CB -0.261 18.666 19.000 -0.123 0.000 0.804 134 A HN 0.569 nan 8.150 nan 0.000 0.453 135 Q N -0.155 119.405 119.800 -0.400 0.000 2.451 135 Q HA -0.026 4.314 4.340 0.000 0.000 0.206 135 Q C -0.413 175.334 176.000 -0.423 0.000 0.947 135 Q CA 0.511 55.894 55.803 -0.701 0.000 0.937 135 Q CB -0.500 27.249 28.738 -1.648 0.000 1.025 135 Q HN 0.811 nan 8.270 nan 0.000 0.511 136 Q N 1.310 120.980 119.800 -0.217 0.000 2.443 136 Q HA -0.136 4.204 4.340 0.000 0.000 0.337 136 Q C -2.050 173.914 176.000 -0.059 0.000 1.401 136 Q CA 0.143 55.885 55.803 -0.101 0.000 0.943 136 Q CB -1.642 27.037 28.738 -0.099 0.000 1.177 136 Q HN 0.357 nan 8.270 nan 0.000 0.394 137 P HA -0.088 nan 4.420 nan 0.000 0.271 137 P C -0.369 176.951 177.300 0.033 0.000 1.216 137 P CA 0.348 63.505 63.100 0.094 0.000 0.771 137 P CB 0.742 32.546 31.700 0.172 0.000 0.864 138 Q N 2.060 121.827 119.800 -0.054 0.000 2.266 138 Q HA 0.489 4.829 4.340 0.000 0.000 0.261 138 Q C -0.375 175.666 176.000 0.069 0.000 0.985 138 Q CA -1.134 54.654 55.803 -0.025 0.000 0.873 138 Q CB 1.687 30.373 28.738 -0.086 0.000 1.306 138 Q HN 0.322 nan 8.270 nan 0.000 0.447 139 V N 2.931 122.905 119.914 0.099 0.000 2.811 139 V HA 0.450 4.570 4.120 0.000 0.000 0.302 139 V C -0.429 175.775 176.094 0.183 0.000 1.063 139 V CA -0.377 62.006 62.300 0.137 0.000 1.088 139 V CB 0.690 32.572 31.823 0.098 0.000 0.982 139 V HN 0.796 nan 8.190 nan 0.000 0.485 140 L N 3.050 124.385 121.223 0.185 0.000 2.332 140 L HA 0.877 5.217 4.340 0.000 0.000 0.242 140 L C -0.554 176.364 176.870 0.081 0.000 1.127 140 L CA -0.543 54.382 54.840 0.142 0.000 0.948 140 L CB 0.467 42.617 42.059 0.152 0.000 1.553 140 L HN 0.638 nan 8.230 nan 0.000 0.419 141 D N -0.982 119.448 120.400 0.050 0.000 2.887 141 D HA 0.656 5.296 4.640 0.000 0.000 0.221 141 D C 0.259 176.565 176.300 0.010 0.000 1.276 141 D CA -0.063 53.956 54.000 0.032 0.000 1.078 141 D CB 1.156 41.975 40.800 0.032 0.000 1.217 141 D HN 0.661 nan 8.370 nan 0.000 0.631 142 I N 0.000 120.575 120.570 0.009 0.000 2.984 142 I HA 0.000 4.170 4.170 0.000 0.000 0.288 142 I CA 0.000 61.300 61.300 0.001 0.000 1.566 142 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494