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 2xqe_1_P DATA FIRST_RESID 5 DATA SEQUENCE DLRPNPGANK RRKRVGRGPG SGHGKTATRG HKGQKSRSGG LKDPRRFEGG DATA SEQUENCE RSTTLMRLPK RGMQGQVPGE IKRPRYQGVN LKDLARFEGE VTPELLVRAG DATA SEQUENCE LLKKGYRLKI LGEGEAKPLK VVAHAFSKSA LEKLKAAGGE PVLLEA 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.300 176.300 -0.000 0.000 2.045 5 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 6 L N 0.946 122.169 121.223 -0.000 0.000 2.586 6 L HA 0.104 4.444 4.340 -0.000 0.000 0.307 6 L C 1.728 178.598 176.870 -0.000 0.000 1.274 6 L CA -0.306 54.534 54.840 -0.000 0.000 0.857 6 L CB 0.258 42.317 42.059 -0.000 0.000 1.099 6 L HN 0.388 nan 8.230 nan 0.000 0.525 7 R N 3.324 123.823 120.500 -0.000 0.000 2.070 7 R HA 0.020 4.360 4.340 -0.000 0.000 0.227 7 R C -1.245 175.055 176.300 -0.000 0.000 1.147 7 R CA 1.206 57.306 56.100 -0.000 0.000 0.924 7 R CB -1.597 28.703 30.300 -0.000 0.000 0.827 7 R HN 0.775 nan 8.270 nan 0.000 0.431 8 P HA 0.156 nan 4.420 nan 0.000 0.230 8 P C -1.251 176.049 177.300 -0.000 0.000 1.791 8 P CA 0.356 63.456 63.100 -0.000 0.000 1.020 8 P CB 0.445 32.145 31.700 -0.000 0.000 1.977 9 N N 1.428 120.128 118.700 -0.000 0.000 2.121 9 N HA 0.073 4.813 4.740 -0.000 0.000 0.254 9 N C -0.874 174.636 175.510 -0.000 0.000 1.140 9 N CA -0.085 52.965 53.050 -0.000 0.000 0.785 9 N CB -0.640 37.847 38.487 -0.000 0.000 1.564 9 N HN -0.054 nan 8.380 nan 0.000 0.536 10 P HA -0.053 nan 4.420 nan 0.000 0.212 10 P C 0.437 177.736 177.300 -0.000 0.000 1.128 10 P CA 2.069 65.169 63.100 -0.000 0.000 0.961 10 P CB -0.893 30.807 31.700 -0.000 0.000 0.782 11 G N -0.032 108.768 108.800 -0.000 0.000 3.051 11 G HA2 0.050 4.010 3.960 -0.000 0.000 0.686 11 G HA3 0.050 4.010 3.960 -0.000 0.000 0.686 11 G C 0.300 175.199 174.900 -0.000 0.000 1.461 11 G CA -0.142 44.958 45.100 -0.000 0.000 1.129 11 G HN 0.568 nan 8.290 nan 0.000 0.601 12 A N 1.884 124.704 122.820 -0.000 0.000 2.407 12 A HA 0.493 4.813 4.320 -0.000 0.000 0.257 12 A C 1.260 178.844 177.584 -0.000 0.000 1.131 12 A CA 1.466 53.503 52.037 -0.000 0.000 0.803 12 A CB 0.131 19.131 19.000 -0.000 0.000 1.083 12 A HN 1.344 nan 8.150 nan 0.000 0.512 13 N N -1.393 117.307 118.700 0.000 0.000 2.241 13 N HA 0.172 4.912 4.740 -0.000 0.000 0.255 13 N C 0.773 176.283 175.510 0.000 0.000 1.265 13 N CA 0.586 53.636 53.050 0.000 0.000 0.906 13 N CB 0.092 38.579 38.487 0.000 0.000 1.187 13 N HN 0.541 nan 8.380 nan 0.000 0.409 14 K N -0.601 119.799 120.400 0.000 0.000 2.373 14 K HA 0.305 4.625 4.320 -0.000 0.000 0.202 14 K C -0.359 176.241 176.600 0.000 0.000 1.025 14 K CA 0.148 56.435 56.287 0.000 0.000 1.115 14 K CB 0.655 33.156 32.500 0.000 0.000 0.858 14 K HN 0.180 nan 8.250 nan 0.000 0.525 15 R N 0.513 121.013 120.500 0.000 0.000 2.994 15 R HA 0.046 4.386 4.340 -0.000 0.000 0.219 15 R C 0.203 176.503 176.300 0.000 0.000 1.645 15 R CA -0.042 56.058 56.100 0.000 0.000 1.362 15 R CB 0.255 30.555 30.300 0.000 0.000 1.572 15 R HN -0.011 nan 8.270 nan 0.000 0.659 16 R N 0.514 121.014 120.500 -0.000 0.000 2.254 16 R HA 0.144 4.484 4.340 -0.000 0.000 0.195 16 R C 0.606 176.905 176.300 -0.001 0.000 0.957 16 R CA 0.249 56.349 56.100 -0.000 0.000 1.024 16 R CB -0.137 30.162 30.300 -0.000 0.000 0.952 16 R HN 0.187 nan 8.270 nan 0.000 0.484 17 K N 1.517 121.917 120.400 -0.001 0.000 3.657 17 K HA -0.237 4.083 4.320 -0.000 0.000 0.269 17 K C -0.022 176.577 176.600 -0.002 0.000 0.797 17 K CA 0.271 56.557 56.287 -0.001 0.000 0.585 17 K CB -0.302 32.197 32.500 -0.001 0.000 1.714 17 K HN 0.191 nan 8.250 nan 0.000 0.448 18 R N 0.839 121.338 120.500 -0.001 0.000 2.340 18 R HA 0.004 4.344 4.340 -0.000 0.000 0.215 18 R C -0.400 175.899 176.300 -0.002 0.000 1.017 18 R CA 0.271 56.371 56.100 -0.002 0.000 1.111 18 R CB -0.147 30.152 30.300 -0.001 0.000 1.049 18 R HN 0.106 nan 8.270 nan 0.000 0.490 19 V N 0.795 120.707 119.914 -0.003 0.000 2.397 19 V HA 0.099 4.219 4.120 -0.000 0.000 0.262 19 V C 1.818 177.909 176.094 -0.006 0.000 1.047 19 V CA -0.139 62.159 62.300 -0.004 0.000 1.003 19 V CB 0.481 32.302 31.823 -0.004 0.000 1.037 19 V HN 0.305 nan 8.190 nan 0.000 0.480 20 G N 3.776 112.573 108.800 -0.006 0.000 2.620 20 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.180 20 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.180 20 G C 0.809 175.702 174.900 -0.012 0.000 1.545 20 G CA 0.495 45.590 45.100 -0.007 0.000 0.866 20 G HN 0.626 nan 8.290 nan 0.000 0.432 21 R N -0.614 119.878 120.500 -0.013 0.000 2.533 21 R HA 0.017 4.357 4.340 -0.000 0.000 0.088 21 R C 0.524 176.812 176.300 -0.021 0.000 0.635 21 R CA 0.407 56.496 56.100 -0.020 0.000 0.782 21 R CB -0.865 29.416 30.300 -0.031 0.000 0.956 21 R HN 0.744 nan 8.270 nan 0.000 0.626 22 G N 1.815 110.607 108.800 -0.013 0.000 2.349 22 G HA2 0.055 4.015 3.960 -0.000 0.000 0.232 22 G HA3 0.055 4.015 3.960 -0.000 0.000 0.232 22 G C -1.975 172.916 174.900 -0.016 0.000 1.240 22 G CA -0.330 44.763 45.100 -0.012 0.000 0.870 22 G HN 0.119 nan 8.290 nan 0.000 0.528 23 P HA 0.301 nan 4.420 nan 0.000 0.298 23 P C -0.018 177.270 177.300 -0.019 0.000 1.802 23 P CA -0.183 62.904 63.100 -0.021 0.000 1.331 23 P CB 1.105 32.789 31.700 -0.027 0.000 1.699 24 G N 0.227 109.018 108.800 -0.014 0.000 2.730 24 G HA2 0.578 4.538 3.960 -0.000 0.000 0.291 24 G HA3 0.578 4.538 3.960 -0.000 0.000 0.291 24 G C -0.905 173.987 174.900 -0.013 0.000 1.456 24 G CA -0.620 44.471 45.100 -0.015 0.000 0.996 24 G HN 0.199 nan 8.290 nan 0.000 0.528 25 S N 0.013 115.700 115.700 -0.022 0.000 2.769 25 S HA 0.346 4.816 4.470 -0.000 0.000 0.283 25 S C 1.062 175.637 174.600 -0.042 0.000 0.936 25 S CA 0.189 58.380 58.200 -0.015 0.000 0.893 25 S CB 0.395 63.599 63.200 0.006 0.000 1.125 25 S HN 1.669 nan 8.310 nan 0.000 0.464 26 G N 0.531 109.314 108.800 -0.028 0.000 2.605 26 G HA2 0.015 3.975 3.960 -0.000 0.000 0.222 26 G HA3 0.015 3.975 3.960 -0.000 0.000 0.222 26 G C 0.591 175.362 174.900 -0.214 0.000 1.092 26 G CA 1.373 46.432 45.100 -0.068 0.000 0.730 26 G HN 0.922 nan 8.290 nan 0.000 0.588 27 H N -2.547 116.522 119.070 -0.002 0.000 3.037 27 H HA 0.487 5.043 4.556 -0.000 0.000 0.355 27 H C 0.679 176.004 175.328 -0.005 0.000 1.263 27 H CA 0.176 56.222 56.048 -0.003 0.000 1.129 27 H CB 1.615 31.375 29.762 -0.002 0.000 1.861 27 H HN 0.348 nan 8.280 nan 0.000 0.546 28 G N 1.778 110.707 108.800 0.215 0.000 3.138 28 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.247 28 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.247 28 G C -0.505 174.422 174.900 0.044 0.000 1.642 28 G CA -0.212 44.955 45.100 0.112 0.000 1.087 28 G HN 0.387 nan 8.290 nan 0.000 0.558 29 K N 2.822 123.223 120.400 0.001 0.000 3.127 29 K HA 0.554 4.874 4.320 -0.000 0.000 0.236 29 K C 0.798 177.373 176.600 -0.042 0.000 1.271 29 K CA 0.432 56.704 56.287 -0.025 0.000 1.224 29 K CB -0.044 32.433 32.500 -0.039 0.000 1.482 29 K HN 0.618 nan 8.250 nan 0.000 0.435 30 T N 0.885 115.393 114.554 -0.076 0.000 2.672 30 T HA -0.188 4.162 4.350 -0.000 0.000 0.367 30 T C 1.729 176.386 174.700 -0.070 0.000 1.064 30 T CA 0.652 62.684 62.100 -0.114 0.000 1.113 30 T CB 0.204 68.931 68.868 -0.235 0.000 1.036 30 T HN 0.513 nan 8.240 nan 0.000 0.538 31 A N 1.371 124.149 122.820 -0.070 0.000 2.028 31 A HA -0.347 3.973 4.320 -0.000 0.000 0.296 31 A C 2.228 179.797 177.584 -0.025 0.000 3.464 31 A CA 3.794 55.805 52.037 -0.043 0.000 1.008 31 A CB -2.268 16.704 19.000 -0.046 0.000 0.658 31 A HN 1.502 nan 8.150 nan 0.000 0.482 32 T N -2.292 112.250 114.554 -0.021 0.000 3.582 32 T HA 0.231 4.581 4.350 -0.000 0.000 0.261 32 T C 0.582 175.286 174.700 0.005 0.000 1.195 32 T CA 1.104 63.201 62.100 -0.005 0.000 1.002 32 T CB -0.814 68.053 68.868 -0.002 0.000 0.973 32 T HN 0.873 nan 8.240 nan 0.000 0.569 33 R N 0.069 120.567 120.500 -0.004 0.000 1.264 33 R HA -0.056 4.284 4.340 -0.000 0.000 0.399 33 R C 0.691 176.999 176.300 0.014 0.000 1.349 33 R CA 0.800 56.900 56.100 0.000 0.000 1.378 33 R CB -1.280 29.024 30.300 0.007 0.000 3.790 33 R HN 0.805 nan 8.270 nan 0.000 0.471 34 G N 3.686 112.478 108.800 -0.013 0.000 2.487 34 G HA2 0.096 4.056 3.960 -0.000 0.000 0.265 34 G HA3 0.096 4.056 3.960 -0.000 0.000 0.265 34 G C -0.349 174.572 174.900 0.035 0.000 0.661 34 G CA 1.099 46.174 45.100 -0.043 0.000 1.031 34 G HN 0.943 nan 8.290 nan 0.000 0.296 35 H N -0.098 118.970 119.070 -0.003 0.000 3.278 35 H HA -0.179 4.377 4.556 -0.000 0.000 0.146 35 H C 0.879 176.204 175.328 -0.004 0.000 1.017 35 H CA 0.700 56.747 56.048 -0.002 0.000 1.018 35 H CB -0.651 29.111 29.762 0.000 0.000 1.935 35 H HN 1.410 nan 8.280 nan 0.000 0.281 36 K N -1.052 119.410 120.400 0.102 0.000 6.310 36 K HA -0.099 4.221 4.320 -0.000 0.000 0.657 36 K C 0.489 177.104 176.600 0.026 0.000 2.391 36 K CA 1.416 57.721 56.287 0.030 0.000 1.744 36 K CB -1.239 31.278 32.500 0.029 0.000 1.874 36 K HN 1.134 nan 8.250 nan 0.000 0.277 37 G N 2.168 110.973 108.800 0.008 0.000 4.399 37 G HA2 0.058 4.018 3.960 -0.000 0.000 0.268 37 G HA3 0.058 4.018 3.960 -0.000 0.000 0.268 37 G C 0.528 175.427 174.900 -0.001 0.000 1.038 37 G CA 0.389 45.492 45.100 0.006 0.000 0.811 37 G HN 0.779 nan 8.290 nan 0.000 0.408 38 Q N -0.743 119.054 119.800 -0.005 0.000 2.362 38 Q HA 0.702 5.042 4.340 -0.000 0.000 0.190 38 Q C -0.251 175.744 176.000 -0.008 0.000 0.763 38 Q CA -0.161 55.637 55.803 -0.008 0.000 0.681 38 Q CB 0.839 29.569 28.738 -0.012 0.000 2.020 38 Q HN -0.098 nan 8.270 nan 0.000 0.483 39 K N -0.946 119.448 120.400 -0.011 0.000 2.931 39 K HA 0.153 4.473 4.320 -0.000 0.000 0.321 39 K C -1.427 175.165 176.600 -0.014 0.000 1.191 39 K CA 0.719 56.999 56.287 -0.011 0.000 0.954 39 K CB 1.052 33.546 32.500 -0.009 0.000 1.350 39 K HN 0.523 nan 8.250 nan 0.000 0.396 40 S N 2.009 117.701 115.700 -0.014 0.000 2.502 40 S HA -0.048 4.422 4.470 -0.000 0.000 0.256 40 S C -1.323 173.268 174.600 -0.016 0.000 1.507 40 S CA 0.287 58.477 58.200 -0.017 0.000 0.888 40 S CB -0.415 62.773 63.200 -0.020 0.000 1.184 40 S HN 0.465 nan 8.310 nan 0.000 0.778 41 R N 1.300 121.792 120.500 -0.012 0.000 2.576 41 R HA 0.603 4.943 4.340 -0.000 0.000 0.283 41 R C 0.212 176.511 176.300 -0.001 0.000 1.493 41 R CA 0.231 56.327 56.100 -0.007 0.000 1.170 41 R CB 0.615 30.909 30.300 -0.010 0.000 1.189 41 R HN 0.311 nan 8.270 nan 0.000 0.542 42 S N -1.428 114.272 115.700 -0.001 0.000 2.462 42 S HA 0.153 4.623 4.470 -0.000 0.000 0.269 42 S C 1.038 175.639 174.600 0.001 0.000 1.005 42 S CA 0.245 58.445 58.200 0.000 0.000 1.260 42 S CB 1.226 64.424 63.200 -0.003 0.000 0.990 42 S HN 0.523 nan 8.310 nan 0.000 0.477 43 G N 0.408 109.207 108.800 -0.000 0.000 3.941 43 G HA2 0.597 4.557 3.960 -0.000 0.000 0.222 43 G HA3 0.597 4.557 3.960 -0.000 0.000 0.222 43 G C 0.293 175.193 174.900 0.001 0.000 1.118 43 G CA 0.424 45.524 45.100 0.000 0.000 0.880 43 G HN 1.121 nan 8.290 nan 0.000 0.546 44 G N -0.687 108.112 108.800 -0.001 0.000 2.359 44 G HA2 0.430 4.390 3.960 -0.000 0.000 0.293 44 G HA3 0.430 4.390 3.960 -0.000 0.000 0.293 44 G C -1.971 172.924 174.900 -0.008 0.000 1.300 44 G CA -0.368 44.731 45.100 -0.001 0.000 0.888 44 G HN 0.646 nan 8.290 nan 0.000 0.541 45 L N -1.191 120.027 121.223 -0.007 0.000 2.485 45 L HA 0.643 4.983 4.340 -0.000 0.000 0.245 45 L C 1.098 177.957 176.870 -0.017 0.000 1.137 45 L CA -0.850 53.981 54.840 -0.015 0.000 0.954 45 L CB 1.978 44.033 42.059 -0.008 0.000 1.560 45 L HN 0.762 nan 8.230 nan 0.000 0.403 46 K N 0.082 120.466 120.400 -0.026 0.000 2.027 46 K HA 0.011 4.331 4.320 -0.000 0.000 0.215 46 K C 0.429 177.078 176.600 0.081 0.000 1.027 46 K CA 1.690 57.952 56.287 -0.043 0.000 0.967 46 K CB -0.089 32.348 32.500 -0.106 0.000 0.867 46 K HN 0.576 nan 8.250 nan 0.000 0.449 47 D N -1.448 119.045 120.400 0.155 0.000 2.949 47 D HA 0.180 4.820 4.640 -0.000 0.000 0.247 47 D C -1.894 174.463 176.300 0.095 0.000 1.552 47 D CA 0.105 54.217 54.000 0.186 0.000 1.231 47 D CB -0.245 40.726 40.800 0.285 0.000 0.990 47 D HN 0.262 nan 8.370 nan 0.000 0.270 48 P HA 0.376 nan 4.420 nan 0.000 0.239 48 P C 0.139 177.475 177.300 0.060 0.000 1.880 48 P CA 0.036 63.195 63.100 0.097 0.000 1.088 48 P CB 0.559 32.298 31.700 0.065 0.000 1.721 49 R N 1.319 121.844 120.500 0.042 0.000 2.091 49 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 49 R C 2.023 178.305 176.300 -0.030 0.000 1.136 49 R CA 1.983 58.082 56.100 -0.002 0.000 0.959 49 R CB -0.020 30.267 30.300 -0.023 0.000 0.856 49 R HN 0.375 nan 8.270 nan 0.000 0.437 50 R N -2.592 117.872 120.500 -0.059 0.000 2.646 50 R HA 0.160 4.500 4.340 -0.000 0.000 0.226 50 R C -0.066 176.226 176.300 -0.013 0.000 0.928 50 R CA -0.346 55.694 56.100 -0.100 0.000 1.010 50 R CB -0.028 30.120 30.300 -0.254 0.000 1.516 50 R HN -0.162 nan 8.270 nan 0.000 0.621 51 F N 3.336 123.285 119.950 -0.002 0.000 2.450 51 F HA 0.296 4.823 4.527 -0.000 0.000 0.339 51 F C 0.367 176.165 175.800 -0.004 0.000 1.146 51 F CA 0.323 58.321 58.000 -0.003 0.000 1.267 51 F CB 0.451 39.449 39.000 -0.003 0.000 1.178 51 F HN 0.092 nan 8.300 nan 0.000 0.585 52 E N 0.118 120.471 120.200 0.255 0.000 8.839 52 E HA 0.081 4.431 4.350 -0.000 0.000 0.490 52 E C 0.493 177.131 176.600 0.063 0.000 1.298 52 E CA 0.925 57.387 56.400 0.104 0.000 2.312 52 E CB -1.302 28.435 29.700 0.062 0.000 1.006 52 E HN 0.916 nan 8.360 nan 0.000 0.262 53 G N -0.944 107.875 108.800 0.032 0.000 2.796 53 G HA2 0.215 4.175 3.960 -0.000 0.000 0.198 53 G HA3 0.215 4.175 3.960 -0.000 0.000 0.198 53 G C 1.090 175.996 174.900 0.010 0.000 1.062 53 G CA 0.998 46.109 45.100 0.019 0.000 0.752 53 G HN 1.843 nan 8.290 nan 0.000 0.487 54 G N 0.143 108.954 108.800 0.018 0.000 2.259 54 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.217 54 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.217 54 G C 0.773 175.684 174.900 0.019 0.000 1.001 54 G CA 1.149 46.254 45.100 0.007 0.000 0.627 54 G HN 1.584 nan 8.290 nan 0.000 0.501 55 R N 1.379 121.892 120.500 0.022 0.000 2.840 55 R HA 0.493 4.833 4.340 -0.000 0.000 0.282 55 R C 1.485 177.803 176.300 0.030 0.000 1.133 55 R CA 0.851 56.964 56.100 0.022 0.000 1.208 55 R CB -0.566 29.745 30.300 0.018 0.000 1.160 55 R HN 0.394 nan 8.270 nan 0.000 0.576 56 S N -0.397 115.317 115.700 0.024 0.000 2.421 56 S HA -0.211 4.259 4.470 -0.000 0.000 0.239 56 S C 0.303 174.921 174.600 0.030 0.000 1.054 56 S CA 2.326 60.541 58.200 0.024 0.000 1.035 56 S CB -0.733 62.477 63.200 0.017 0.000 0.840 56 S HN 1.065 nan 8.310 nan 0.000 0.475 57 T N -1.012 113.562 114.554 0.034 0.000 0.541 57 T HA -0.199 4.151 4.350 -0.000 0.000 0.774 57 T C -0.062 174.649 174.700 0.018 0.000 0.992 57 T CA 0.862 62.983 62.100 0.035 0.000 4.077 57 T CB -1.397 67.500 68.868 0.050 0.000 2.303 57 T HN 0.323 nan 8.240 nan 0.000 0.398 58 T N 4.256 118.816 114.554 0.011 0.000 3.667 58 T HA 0.293 4.643 4.350 -0.000 0.000 0.240 58 T C 1.434 176.131 174.700 -0.005 0.000 0.919 58 T CA 0.555 62.656 62.100 0.002 0.000 0.928 58 T CB -0.550 68.317 68.868 -0.001 0.000 1.151 58 T HN 0.571 nan 8.240 nan 0.000 0.644 59 L N 0.180 121.402 121.223 -0.001 0.000 2.728 59 L HA 0.379 4.719 4.340 -0.000 0.000 0.238 59 L C 1.762 178.632 176.870 -0.001 0.000 1.143 59 L CA 0.115 54.951 54.840 -0.006 0.000 0.937 59 L CB -0.080 41.976 42.059 -0.004 0.000 1.225 59 L HN 0.308 nan 8.230 nan 0.000 0.507 60 M N 0.188 119.790 119.600 0.002 0.000 2.549 60 M HA -0.023 4.457 4.480 -0.000 0.000 0.260 60 M C 0.239 176.539 176.300 0.000 0.000 1.076 60 M CA 0.534 55.836 55.300 0.003 0.000 1.090 60 M CB -0.568 32.035 32.600 0.005 0.000 1.418 60 M HN 0.233 nan 8.290 nan 0.000 0.486 61 R N 2.575 123.073 120.500 -0.002 0.000 2.347 61 R HA 0.429 4.769 4.340 -0.000 0.000 0.304 61 R C -0.267 176.031 176.300 -0.004 0.000 1.072 61 R CA -0.247 55.851 56.100 -0.004 0.000 0.980 61 R CB -0.539 29.758 30.300 -0.006 0.000 0.986 61 R HN 0.283 nan 8.270 nan 0.000 0.448 62 L N 0.639 121.860 121.223 -0.003 0.000 2.397 62 L HA 0.588 4.928 4.340 -0.000 0.000 0.271 62 L C -1.745 175.123 176.870 -0.004 0.000 1.148 62 L CA -2.058 52.780 54.840 -0.003 0.000 0.825 62 L CB 0.181 42.239 42.059 -0.001 0.000 1.117 62 L HN 0.517 nan 8.230 nan 0.000 0.456 63 P HA 0.224 nan 4.420 nan 0.000 0.287 63 P C -0.516 176.782 177.300 -0.003 0.000 1.281 63 P CA -0.554 62.543 63.100 -0.005 0.000 0.781 63 P CB 2.177 33.874 31.700 -0.005 0.000 0.903 64 K N 3.323 123.721 120.400 -0.003 0.000 2.099 64 K HA 0.042 4.362 4.320 -0.000 0.000 0.203 64 K C 1.083 177.682 176.600 -0.001 0.000 1.047 64 K CA 0.521 56.807 56.287 -0.002 0.000 0.963 64 K CB -0.059 32.440 32.500 -0.002 0.000 0.759 64 K HN 0.048 nan 8.250 nan 0.000 0.451 65 R N 2.371 122.870 120.500 -0.002 0.000 3.892 65 R HA -0.030 4.310 4.340 -0.000 0.000 0.229 65 R C -0.268 176.031 176.300 -0.001 0.000 1.090 65 R CA 0.721 56.820 56.100 -0.002 0.000 0.947 65 R CB -1.656 28.642 30.300 -0.003 0.000 1.041 65 R HN 0.447 nan 8.270 nan 0.000 0.437 66 G N 0.999 109.799 108.800 -0.000 0.000 2.476 66 G HA2 0.370 4.330 3.960 -0.000 0.000 0.269 66 G HA3 0.370 4.330 3.960 -0.000 0.000 0.269 66 G C 0.052 174.952 174.900 0.000 0.000 1.195 66 G CA -0.466 44.634 45.100 -0.000 0.000 0.843 66 G HN 0.559 nan 8.290 nan 0.000 0.545 67 M N -0.031 119.570 119.600 0.000 0.000 3.664 67 M HA -0.112 4.368 4.480 -0.000 0.000 0.168 67 M C 0.257 176.557 176.300 0.000 0.000 1.421 67 M CA 0.037 55.337 55.300 0.001 0.000 0.973 67 M CB -0.698 31.903 32.600 0.002 0.000 1.371 67 M HN 0.540 nan 8.290 nan 0.000 0.495 68 Q N 1.063 120.863 119.800 -0.001 0.000 2.198 68 Q HA 0.676 5.016 4.340 -0.000 0.000 0.209 68 Q C 0.660 176.659 176.000 -0.002 0.000 0.848 68 Q CA 0.954 56.756 55.803 -0.002 0.000 0.974 68 Q CB 1.166 29.902 28.738 -0.003 0.000 1.115 68 Q HN 1.064 nan 8.270 nan 0.000 0.494 69 G N 0.470 109.269 108.800 -0.001 0.000 2.895 69 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.686 69 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.686 69 G C -0.218 174.681 174.900 -0.001 0.000 1.108 69 G CA -0.417 44.682 45.100 -0.001 0.000 0.761 69 G HN 0.076 nan 8.290 nan 0.000 0.611 70 Q N -0.159 119.641 119.800 -0.001 0.000 0.955 70 Q HA 0.535 4.875 4.340 -0.000 0.000 0.826 70 Q C 2.294 178.293 176.000 -0.001 0.000 0.874 70 Q CA 1.972 57.775 55.803 -0.001 0.000 0.885 70 Q CB -0.219 28.518 28.738 -0.001 0.000 1.233 70 Q HN 1.458 nan 8.270 nan 0.000 0.223 71 V N -1.656 118.257 119.914 -0.002 0.000 3.289 71 V HA 0.107 4.227 4.120 -0.000 0.000 0.262 71 V C -1.744 174.348 176.094 -0.003 0.000 1.707 71 V CA 0.024 62.322 62.300 -0.002 0.000 1.024 71 V CB -0.334 31.488 31.823 -0.002 0.000 0.871 71 V HN 0.427 nan 8.190 nan 0.000 0.397 72 P HA 0.157 nan 4.420 nan 0.000 0.216 72 P C 0.894 178.191 177.300 -0.005 0.000 1.150 72 P CA 2.103 65.201 63.100 -0.004 0.000 0.843 72 P CB 0.001 31.699 31.700 -0.004 0.000 0.787 73 G N -1.648 107.149 108.800 -0.005 0.000 2.341 73 G HA2 0.003 3.963 3.960 -0.000 0.000 0.059 73 G HA3 0.003 3.963 3.960 -0.000 0.000 0.059 73 G C -1.528 173.369 174.900 -0.006 0.000 0.897 73 G CA -0.250 44.847 45.100 -0.006 0.000 1.142 73 G HN 0.290 nan 8.290 nan 0.000 0.433 74 E N 0.167 120.363 120.200 -0.007 0.000 2.263 74 E HA 0.523 4.873 4.350 -0.000 0.000 0.268 74 E C -0.943 175.653 176.600 -0.007 0.000 0.884 74 E CA -0.895 55.502 56.400 -0.006 0.000 0.766 74 E CB 1.583 31.279 29.700 -0.007 0.000 1.196 74 E HN 0.403 nan 8.360 nan 0.000 0.416 75 I N 3.319 123.887 120.570 -0.004 0.000 2.662 75 I HA 0.028 4.198 4.170 -0.000 0.000 0.285 75 I C 0.509 176.622 176.117 -0.006 0.000 1.161 75 I CA -0.007 61.291 61.300 -0.004 0.000 1.415 75 I CB -0.129 37.871 38.000 0.001 0.000 1.385 75 I HN 0.375 nan 8.210 nan 0.000 0.552 76 K N 6.614 127.007 120.400 -0.011 0.000 2.472 76 K HA 0.234 4.554 4.320 -0.000 0.000 0.280 76 K C -0.139 176.456 176.600 -0.010 0.000 1.028 76 K CA 0.150 56.426 56.287 -0.018 0.000 1.045 76 K CB 0.342 32.826 32.500 -0.026 0.000 0.902 76 K HN 0.742 nan 8.250 nan 0.000 0.478 77 R N 4.516 125.010 120.500 -0.009 0.000 2.584 77 R HA 0.453 4.793 4.340 -0.000 0.000 0.276 77 R C -2.637 173.662 176.300 -0.002 0.000 1.046 77 R CA -1.321 54.780 56.100 0.001 0.000 0.906 77 R CB 1.137 31.442 30.300 0.008 0.000 1.215 77 R HN 0.497 nan 8.270 nan 0.000 0.449 78 P HA 0.063 nan 4.420 nan 0.000 0.259 78 P C -1.133 176.032 177.300 -0.224 0.000 1.211 78 P CA 0.036 63.093 63.100 -0.073 0.000 0.810 78 P CB 0.190 31.782 31.700 -0.179 0.000 0.815 79 R N 2.756 123.174 120.500 -0.136 0.000 2.265 79 R HA 0.448 4.788 4.340 -0.000 0.000 0.314 79 R C -0.404 175.729 176.300 -0.279 0.000 1.053 79 R CA -0.580 55.441 56.100 -0.131 0.000 0.931 79 R CB 0.270 30.557 30.300 -0.022 0.000 1.024 79 R HN 0.235 nan 8.270 nan 0.000 0.457 80 Y N 1.021 121.294 120.300 -0.045 0.000 2.564 80 Y HA 0.399 4.949 4.550 -0.000 0.000 0.347 80 Y C 0.276 176.157 175.900 -0.032 0.000 1.284 80 Y CA -0.506 57.552 58.100 -0.070 0.000 1.449 80 Y CB 1.161 39.578 38.460 -0.072 0.000 1.606 80 Y HN 0.662 nan 8.280 nan 0.000 0.594 81 Q N -0.552 119.359 119.800 0.186 0.000 2.766 81 Q HA 0.402 4.742 4.340 -0.000 0.000 0.240 81 Q C -1.731 174.314 176.000 0.075 0.000 0.993 81 Q CA -0.428 55.432 55.803 0.096 0.000 1.006 81 Q CB 1.260 30.038 28.738 0.067 0.000 1.804 81 Q HN 0.923 nan 8.270 nan 0.000 0.464 82 G N 1.303 110.131 108.800 0.046 0.000 2.372 82 G HA2 0.566 4.526 3.960 -0.000 0.000 0.323 82 G HA3 0.566 4.526 3.960 -0.000 0.000 0.323 82 G C -1.336 173.582 174.900 0.031 0.000 1.152 82 G CA -0.365 44.752 45.100 0.027 0.000 0.906 82 G HN 0.402 nan 8.290 nan 0.000 0.460 83 V N 2.873 122.805 119.914 0.031 0.000 2.448 83 V HA 0.389 4.509 4.120 -0.000 0.000 0.295 83 V C -0.075 176.039 176.094 0.034 0.000 1.025 83 V CA -1.148 61.176 62.300 0.040 0.000 0.859 83 V CB 1.153 33.009 31.823 0.055 0.000 0.988 83 V HN 0.790 nan 8.190 nan 0.000 0.431 84 N N 5.911 124.631 118.700 0.033 0.000 2.452 84 N HA 0.197 4.937 4.740 -0.000 0.000 0.266 84 N C 1.519 177.044 175.510 0.024 0.000 1.175 84 N CA -0.108 52.958 53.050 0.027 0.000 0.945 84 N CB 1.095 39.596 38.487 0.024 0.000 1.063 84 N HN 0.815 nan 8.380 nan 0.000 0.472 85 L N 2.172 123.406 121.223 0.018 0.000 2.263 85 L HA -0.220 4.120 4.340 -0.000 0.000 0.216 85 L C 2.163 179.029 176.870 -0.008 0.000 1.111 85 L CA 1.454 56.294 54.840 0.000 0.000 0.773 85 L CB -0.420 41.640 42.059 0.003 0.000 0.906 85 L HN 0.575 nan 8.230 nan 0.000 0.439 86 K N 0.601 121.004 120.400 0.005 0.000 2.063 86 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 86 K C 1.479 178.089 176.600 0.017 0.000 1.048 86 K CA 2.079 58.370 56.287 0.007 0.000 0.928 86 K CB -0.123 32.384 32.500 0.012 0.000 0.713 86 K HN 0.474 nan 8.250 nan 0.000 0.442 87 D N 0.496 120.915 120.400 0.032 0.000 2.323 87 D HA -0.075 4.565 4.640 -0.000 0.000 0.209 87 D C 1.771 178.121 176.300 0.084 0.000 0.973 87 D CA 0.321 54.357 54.000 0.060 0.000 0.874 87 D CB 0.244 41.084 40.800 0.066 0.000 0.930 87 D HN 0.176 nan 8.370 nan 0.000 0.521 88 L N 1.249 122.487 121.223 0.025 0.000 2.109 88 L HA 0.103 4.443 4.340 -0.000 0.000 0.207 88 L C 1.073 177.810 176.870 -0.223 0.000 1.086 88 L CA 0.812 55.614 54.840 -0.064 0.000 0.760 88 L CB -0.480 41.529 42.059 -0.084 0.000 0.910 88 L HN -0.185 nan 8.230 nan 0.000 0.437 89 A N 0.523 123.271 122.820 -0.119 0.000 2.981 89 A HA 0.173 4.493 4.320 -0.000 0.000 0.280 89 A C 1.464 179.028 177.584 -0.034 0.000 1.797 89 A CA 0.092 52.060 52.037 -0.115 0.000 1.456 89 A CB -0.731 18.233 19.000 -0.060 0.000 1.057 89 A HN 0.476 nan 8.150 nan 0.000 0.602 90 R N 1.248 121.739 120.500 -0.016 0.000 2.702 90 R HA 0.148 4.488 4.340 -0.000 0.000 0.223 90 R C -1.152 175.336 176.300 0.315 0.000 0.953 90 R CA 0.665 56.883 56.100 0.197 0.000 1.068 90 R CB 0.592 31.106 30.300 0.358 0.000 1.600 90 R HN 0.703 nan 8.270 nan 0.000 0.602 91 F N 0.682 120.638 119.950 0.010 0.000 2.561 91 F HA 0.641 5.168 4.527 -0.000 0.000 0.313 91 F C -0.419 175.386 175.800 0.010 0.000 1.126 91 F CA -1.441 56.565 58.000 0.009 0.000 0.918 91 F CB 0.980 39.986 39.000 0.010 0.000 1.199 91 F HN -0.247 nan 8.300 nan 0.000 0.444 92 E N 1.142 121.392 120.200 0.084 0.000 2.385 92 E HA 0.647 4.997 4.350 -0.000 0.000 0.254 92 E C 0.451 177.081 176.600 0.050 0.000 1.228 92 E CA 0.189 56.596 56.400 0.012 0.000 0.956 92 E CB 0.954 30.666 29.700 0.020 0.000 1.116 92 E HN 1.161 nan 8.360 nan 0.000 0.507 93 G N 0.729 109.542 108.800 0.020 0.000 2.548 93 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.208 93 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.208 93 G C -0.821 174.093 174.900 0.023 0.000 1.308 93 G CA -0.366 44.756 45.100 0.037 0.000 0.924 93 G HN 0.563 nan 8.290 nan 0.000 0.540 94 E N -0.154 120.071 120.200 0.042 0.000 2.200 94 E HA 0.474 4.824 4.350 -0.000 0.000 0.283 94 E C 0.300 176.940 176.600 0.066 0.000 1.015 94 E CA -0.355 56.066 56.400 0.035 0.000 0.819 94 E CB 1.164 30.885 29.700 0.035 0.000 1.081 94 E HN 1.270 nan 8.360 nan 0.000 0.397 95 V N 2.225 122.163 119.914 0.039 0.000 2.328 95 V HA 0.599 4.719 4.120 -0.000 0.000 0.278 95 V C -0.133 176.006 176.094 0.075 0.000 1.021 95 V CA -0.381 61.971 62.300 0.086 0.000 0.838 95 V CB 0.686 32.480 31.823 -0.049 0.000 0.999 95 V HN 0.703 nan 8.190 nan 0.000 0.447 96 T N 3.091 117.700 114.554 0.092 0.000 2.864 96 T HA 0.790 5.140 4.350 -0.000 0.000 0.289 96 T C -3.018 171.713 174.700 0.051 0.000 1.082 96 T CA -2.270 59.857 62.100 0.046 0.000 1.009 96 T CB 2.101 70.984 68.868 0.026 0.000 1.234 96 T HN 0.475 nan 8.240 nan 0.000 0.526 97 P HA 0.277 nan 4.420 nan 0.000 0.272 97 P C 0.414 177.743 177.300 0.049 0.000 1.248 97 P CA 0.602 63.723 63.100 0.036 0.000 0.799 97 P CB 0.194 31.904 31.700 0.017 0.000 0.997 98 E N -1.651 118.585 120.200 0.060 0.000 4.289 98 E HA -0.238 4.112 4.350 -0.000 0.000 0.351 98 E C 0.431 177.052 176.600 0.035 0.000 0.606 98 E CA 1.439 57.868 56.400 0.048 0.000 1.464 98 E CB -1.944 27.782 29.700 0.043 0.000 1.831 98 E HN 0.263 nan 8.360 nan 0.000 0.400 99 L N -0.328 120.922 121.223 0.045 0.000 2.347 99 L HA 0.277 4.617 4.340 -0.000 0.000 0.196 99 L C 1.935 178.814 176.870 0.015 0.000 1.072 99 L CA 0.869 55.726 54.840 0.029 0.000 0.817 99 L CB -0.293 41.811 42.059 0.076 0.000 1.029 99 L HN 0.268 nan 8.230 nan 0.000 0.478 100 L N 0.120 121.385 121.223 0.070 0.000 2.043 100 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 100 L C 2.803 179.692 176.870 0.032 0.000 1.075 100 L CA 2.198 57.084 54.840 0.077 0.000 0.752 100 L CB -1.751 40.376 42.059 0.113 0.000 0.891 100 L HN 0.432 nan 8.230 nan 0.000 0.432 101 V N -0.604 119.331 119.914 0.035 0.000 2.255 101 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 101 V C 2.176 178.271 176.094 0.002 0.000 1.051 101 V CA 1.579 63.894 62.300 0.025 0.000 1.018 101 V CB -0.840 31.005 31.823 0.035 0.000 0.641 101 V HN 0.419 nan 8.190 nan 0.000 0.445 102 R N 0.900 121.394 120.500 -0.011 0.000 4.054 102 R HA 0.489 4.829 4.340 -0.000 0.000 0.227 102 R C 0.303 176.564 176.300 -0.064 0.000 1.902 102 R CA 0.698 56.780 56.100 -0.031 0.000 1.590 102 R CB -0.525 29.757 30.300 -0.030 0.000 1.245 102 R HN 0.815 nan 8.270 nan 0.000 0.647 103 A N -1.384 121.401 122.820 -0.058 0.000 3.058 103 A HA 0.216 4.536 4.320 -0.000 0.000 0.092 103 A C 1.029 178.584 177.584 -0.047 0.000 1.422 103 A CA -0.075 51.909 52.037 -0.089 0.000 2.057 103 A CB -0.961 17.922 19.000 -0.196 0.000 2.049 103 A HN 0.344 nan 8.150 nan 0.000 0.886 104 G N 0.328 109.105 108.800 -0.039 0.000 2.910 104 G HA2 0.277 4.237 3.960 -0.000 0.000 0.206 104 G HA3 0.277 4.237 3.960 -0.000 0.000 0.206 104 G C 0.588 175.506 174.900 0.031 0.000 1.406 104 G CA 1.932 47.043 45.100 0.019 0.000 0.816 104 G HN 0.671 nan 8.290 nan 0.000 0.669 105 L N -2.050 119.204 121.223 0.051 0.000 2.391 105 L HA 0.759 5.099 4.340 -0.000 0.000 0.266 105 L C 0.826 177.724 176.870 0.046 0.000 1.035 105 L CA -0.456 54.411 54.840 0.046 0.000 0.877 105 L CB 1.194 43.285 42.059 0.053 0.000 1.504 105 L HN 0.324 nan 8.230 nan 0.000 0.503 106 L N -1.558 119.692 121.223 0.046 0.000 4.434 106 L HA -0.246 4.094 4.340 -0.000 0.000 0.053 106 L C -0.270 176.624 176.870 0.041 0.000 4.043 106 L CA 1.707 56.576 54.840 0.049 0.000 0.818 106 L CB -1.211 40.883 42.059 0.060 0.000 3.417 106 L HN 0.900 nan 8.230 nan 0.000 1.073 107 K N -0.012 120.410 120.400 0.037 0.000 5.829 107 K HA -0.256 4.064 4.320 -0.000 0.000 0.459 107 K C 0.296 176.914 176.600 0.030 0.000 1.139 107 K CA 1.022 57.325 56.287 0.027 0.000 1.349 107 K CB -1.363 31.148 32.500 0.018 0.000 1.801 107 K HN 0.499 nan 8.250 nan 0.000 0.385 108 K N -0.244 120.178 120.400 0.038 0.000 3.290 108 K HA -0.236 4.084 4.320 -0.000 0.000 0.309 108 K C 1.274 177.905 176.600 0.051 0.000 1.207 108 K CA 1.897 58.206 56.287 0.038 0.000 0.939 108 K CB -1.503 31.001 32.500 0.008 0.000 1.230 108 K HN 0.913 nan 8.250 nan 0.000 0.428 109 G N -0.015 108.817 108.800 0.054 0.000 3.302 109 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.220 109 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.220 109 G C 0.198 175.155 174.900 0.095 0.000 1.297 109 G CA 0.343 45.476 45.100 0.055 0.000 1.213 109 G HN 0.330 nan 8.290 nan 0.000 0.508 110 Y N -0.386 119.866 120.300 -0.080 0.000 2.545 110 Y HA -0.341 4.209 4.550 -0.000 0.000 0.300 110 Y C 1.012 176.806 175.900 -0.178 0.000 0.909 110 Y CA 0.684 58.699 58.100 -0.142 0.000 1.256 110 Y CB -0.633 37.703 38.460 -0.207 0.000 0.879 110 Y HN 0.470 nan 8.280 nan 0.000 0.711 111 R N 0.413 120.416 120.500 -0.829 0.000 2.627 111 R HA 0.060 4.400 4.340 -0.000 0.000 0.251 111 R C -0.180 176.068 176.300 -0.088 0.000 0.897 111 R CA 1.067 56.651 56.100 -0.861 0.000 1.053 111 R CB -0.537 28.994 30.300 -1.281 0.000 0.878 111 R HN 0.554 nan 8.270 nan 0.000 0.420 112 L N 2.849 124.243 121.223 0.286 0.000 2.376 112 L HA 0.457 4.797 4.340 -0.000 0.000 0.275 112 L C -0.853 176.077 176.870 0.100 0.000 0.987 112 L CA -0.538 54.407 54.840 0.176 0.000 0.828 112 L CB 1.664 43.793 42.059 0.117 0.000 1.249 112 L HN 0.686 nan 8.230 nan 0.000 0.409 113 K N 5.540 125.966 120.400 0.044 0.000 2.367 113 K HA 0.357 4.677 4.320 -0.000 0.000 0.263 113 K C -0.781 175.766 176.600 -0.088 0.000 1.000 113 K CA -0.729 55.500 56.287 -0.097 0.000 0.891 113 K CB 1.589 34.010 32.500 -0.131 0.000 1.117 113 K HN 0.636 nan 8.250 nan 0.000 0.443 114 I N 6.889 127.373 120.570 -0.144 0.000 2.529 114 I HA 0.269 4.439 4.170 -0.000 0.000 0.284 114 I C -0.868 175.268 176.117 0.032 0.000 1.082 114 I CA -0.084 61.204 61.300 -0.020 0.000 1.406 114 I CB 0.370 38.399 38.000 0.049 0.000 1.405 114 I HN 0.676 nan 8.210 nan 0.000 0.548 115 L N 5.263 126.507 121.223 0.034 0.000 2.892 115 L HA 1.094 5.434 4.340 -0.000 0.000 0.269 115 L C -0.540 176.346 176.870 0.027 0.000 1.058 115 L CA -0.551 54.309 54.840 0.033 0.000 0.923 115 L CB 1.508 43.574 42.059 0.011 0.000 1.518 115 L HN 0.870 nan 8.230 nan 0.000 0.402 116 G N -0.023 108.790 108.800 0.021 0.000 2.359 116 G HA2 0.252 4.212 3.960 -0.000 0.000 0.293 116 G HA3 0.252 4.212 3.960 -0.000 0.000 0.293 116 G C -2.134 172.772 174.900 0.011 0.000 1.300 116 G CA -0.708 44.401 45.100 0.016 0.000 0.888 116 G HN 0.828 nan 8.290 nan 0.000 0.541 117 E N -0.596 119.609 120.200 0.009 0.000 2.222 117 E HA 0.642 4.992 4.350 -0.000 0.000 0.267 117 E C 0.709 177.312 176.600 0.004 0.000 0.963 117 E CA 0.127 56.530 56.400 0.006 0.000 0.837 117 E CB 1.994 31.698 29.700 0.006 0.000 1.183 117 E HN 1.897 nan 8.360 nan 0.000 0.403 118 G N 1.748 110.548 108.800 0.001 0.000 2.545 118 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.240 118 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.240 118 G C -0.570 174.327 174.900 -0.005 0.000 1.172 118 G CA -0.487 44.612 45.100 -0.001 0.000 0.949 118 G HN 0.491 nan 8.290 nan 0.000 0.574 119 E N 0.639 120.834 120.200 -0.007 0.000 2.239 119 E HA 0.711 5.061 4.350 -0.000 0.000 0.261 119 E C 0.147 176.737 176.600 -0.017 0.000 1.016 119 E CA -0.063 56.329 56.400 -0.012 0.000 0.882 119 E CB 1.760 31.452 29.700 -0.012 0.000 1.190 119 E HN 1.614 nan 8.360 nan 0.000 0.415 120 A N 1.341 124.147 122.820 -0.023 0.000 2.381 120 A HA 0.445 4.765 4.320 -0.000 0.000 0.299 120 A C -0.682 176.878 177.584 -0.039 0.000 1.049 120 A CA -0.818 51.200 52.037 -0.032 0.000 0.715 120 A CB 0.812 19.795 19.000 -0.028 0.000 1.222 120 A HN 0.406 nan 8.150 nan 0.000 0.428 121 K N 2.579 122.947 120.400 -0.052 0.000 2.276 121 K HA 0.346 4.666 4.320 -0.000 0.000 0.283 121 K C -2.336 174.231 176.600 -0.054 0.000 1.044 121 K CA -1.525 54.730 56.287 -0.054 0.000 0.944 121 K CB 0.838 33.296 32.500 -0.070 0.000 1.012 121 K HN 0.285 nan 8.250 nan 0.000 0.472 122 P HA -0.060 nan 4.420 nan 0.000 0.251 122 P C -1.043 176.232 177.300 -0.042 0.000 1.624 122 P CA 0.450 63.525 63.100 -0.041 0.000 0.907 122 P CB -0.310 31.370 31.700 -0.033 0.000 1.867 123 L N -3.301 117.891 121.223 -0.051 0.000 2.323 123 L HA 0.671 5.011 4.340 -0.000 0.000 0.265 123 L C 0.048 176.894 176.870 -0.040 0.000 1.012 123 L CA -1.633 53.178 54.840 -0.047 0.000 0.820 123 L CB 1.530 43.551 42.059 -0.063 0.000 1.334 123 L HN -0.401 nan 8.230 nan 0.000 0.427 124 K N 1.454 121.839 120.400 -0.025 0.000 2.489 124 K HA 0.263 4.583 4.320 -0.000 0.000 0.278 124 K C -0.722 175.880 176.600 0.003 0.000 1.000 124 K CA 0.041 56.322 56.287 -0.009 0.000 1.012 124 K CB 1.507 34.009 32.500 0.003 0.000 0.903 124 K HN 0.548 nan 8.250 nan 0.000 0.485 125 V N 4.542 124.480 119.914 0.039 0.000 2.509 125 V HA 0.189 4.309 4.120 -0.000 0.000 0.289 125 V C -0.970 175.226 176.094 0.171 0.000 1.026 125 V CA -0.770 61.578 62.300 0.081 0.000 0.872 125 V CB 1.738 33.614 31.823 0.089 0.000 1.017 125 V HN 0.398 nan 8.190 nan 0.000 0.436 126 V N 6.666 126.638 119.914 0.096 0.000 2.509 126 V HA 0.955 5.075 4.120 -0.000 0.000 0.284 126 V C 0.655 176.708 176.094 -0.068 0.000 1.047 126 V CA 0.664 63.004 62.300 0.067 0.000 0.952 126 V CB 1.091 32.916 31.823 0.004 0.000 0.988 126 V HN 1.196 nan 8.190 nan 0.000 0.469 127 A N 2.687 125.378 122.820 -0.215 0.000 2.534 127 A HA 0.653 4.973 4.320 -0.000 0.000 0.300 127 A C 0.209 177.485 177.584 -0.513 0.000 1.223 127 A CA -0.413 51.352 52.037 -0.453 0.000 0.666 127 A CB 1.006 19.603 19.000 -0.672 0.000 1.316 127 A HN 0.803 nan 8.150 nan 0.000 0.468 128 H N -0.744 118.169 119.070 -0.261 0.000 2.604 128 H HA 0.514 5.070 4.556 -0.000 0.000 0.273 128 H C 0.579 175.805 175.328 -0.171 0.000 0.971 128 H CA 1.189 57.157 56.048 -0.132 0.000 1.249 128 H CB 0.836 30.573 29.762 -0.041 0.000 1.449 128 H HN 0.854 nan 8.280 nan 0.000 0.512 129 A N 0.802 123.476 122.820 -0.243 0.000 2.520 129 A HA 0.546 4.866 4.320 -0.000 0.000 0.298 129 A C -1.747 175.523 177.584 -0.522 0.000 1.051 129 A CA -0.527 51.323 52.037 -0.311 0.000 0.690 129 A CB 1.209 20.017 19.000 -0.319 0.000 1.281 129 A HN 0.041 nan 8.150 nan 0.000 0.402 130 F N 1.240 121.161 119.950 -0.049 0.000 2.520 130 F HA 0.552 5.079 4.527 -0.000 0.000 0.322 130 F C 0.943 176.709 175.800 -0.056 0.000 1.103 130 F CA -0.396 57.578 58.000 -0.043 0.000 0.926 130 F CB 2.466 41.446 39.000 -0.033 0.000 1.154 130 F HN 0.558 nan 8.300 nan 0.000 0.453 131 S N 2.310 118.081 115.700 0.119 0.000 2.499 131 S HA 0.292 4.762 4.470 -0.000 0.000 0.275 131 S C 0.851 175.484 174.600 0.055 0.000 1.257 131 S CA -0.839 57.390 58.200 0.047 0.000 1.050 131 S CB 1.171 64.381 63.200 0.017 0.000 0.937 131 S HN 0.754 nan 8.310 nan 0.000 0.490 132 K N 2.490 122.907 120.400 0.030 0.000 2.007 132 K HA -0.237 4.083 4.320 -0.000 0.000 0.231 132 K C 2.213 178.818 176.600 0.008 0.000 1.044 132 K CA 2.103 58.399 56.287 0.015 0.000 0.996 132 K CB -0.990 31.511 32.500 0.003 0.000 0.738 132 K HN 0.690 nan 8.250 nan 0.000 0.447 133 S N -0.347 115.355 115.700 0.005 0.000 2.488 133 S HA -0.116 4.354 4.470 -0.000 0.000 0.246 133 S C 1.215 175.817 174.600 0.004 0.000 0.992 133 S CA 1.081 59.282 58.200 0.001 0.000 0.963 133 S CB -0.138 63.062 63.200 0.000 0.000 0.754 133 S HN 0.433 nan 8.310 nan 0.000 0.519 134 A N 0.205 123.035 122.820 0.017 0.000 2.594 134 A HA 0.474 4.794 4.320 -0.000 0.000 0.287 134 A C 1.258 178.858 177.584 0.027 0.000 1.227 134 A CA -0.379 51.672 52.037 0.024 0.000 0.952 134 A CB -0.017 19.006 19.000 0.039 0.000 1.161 134 A HN 0.489 nan 8.150 nan 0.000 0.524 135 L N -0.967 120.256 121.223 -0.001 0.000 2.316 135 L HA 0.175 4.515 4.340 -0.000 0.000 0.207 135 L C 1.629 178.449 176.870 -0.083 0.000 1.070 135 L CA 1.440 56.243 54.840 -0.063 0.000 0.820 135 L CB -0.480 41.535 42.059 -0.073 0.000 0.992 135 L HN 0.294 nan 8.230 nan 0.000 0.466 136 E N 0.689 120.858 120.200 -0.052 0.000 2.150 136 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 136 E C 1.888 178.462 176.600 -0.044 0.000 0.985 136 E CA 0.743 57.113 56.400 -0.049 0.000 0.814 136 E CB -0.162 29.518 29.700 -0.034 0.000 0.752 136 E HN 0.448 nan 8.360 nan 0.000 0.466 137 K N 0.160 120.540 120.400 -0.032 0.000 2.442 137 K HA -0.090 4.230 4.320 -0.000 0.000 0.198 137 K C 1.575 178.153 176.600 -0.037 0.000 1.044 137 K CA 0.391 56.662 56.287 -0.027 0.000 0.948 137 K CB 0.046 32.538 32.500 -0.014 0.000 0.762 137 K HN 0.018 nan 8.250 nan 0.000 0.472 138 L N 0.464 121.653 121.223 -0.056 0.000 2.638 138 L HA 0.062 4.402 4.340 -0.000 0.000 0.232 138 L C 1.844 178.664 176.870 -0.084 0.000 1.099 138 L CA 0.796 55.591 54.840 -0.074 0.000 0.883 138 L CB 0.114 42.106 42.059 -0.113 0.000 1.136 138 L HN -0.112 nan 8.230 nan 0.000 0.492 139 K N 0.414 120.767 120.400 -0.077 0.000 2.362 139 K HA 0.023 4.343 4.320 -0.000 0.000 0.200 139 K C 0.912 177.480 176.600 -0.053 0.000 1.046 139 K CA 0.858 57.103 56.287 -0.070 0.000 0.952 139 K CB 0.054 32.517 32.500 -0.061 0.000 0.753 139 K HN 0.307 nan 8.250 nan 0.000 0.466 140 A N 1.372 124.164 122.820 -0.046 0.000 3.033 140 A HA 0.454 4.774 4.320 -0.000 0.000 0.250 140 A C -0.238 177.323 177.584 -0.038 0.000 1.633 140 A CA 0.404 52.418 52.037 -0.037 0.000 1.290 140 A CB -1.088 17.893 19.000 -0.031 0.000 1.048 140 A HN 0.464 nan 8.150 nan 0.000 0.648 141 A N -1.601 121.193 122.820 -0.043 0.000 2.429 141 A HA 0.442 4.762 4.320 -0.000 0.000 0.684 141 A C 0.930 178.486 177.584 -0.048 0.000 0.143 141 A CA 0.628 52.641 52.037 -0.041 0.000 0.046 141 A CB -1.267 17.713 19.000 -0.033 0.000 3.961 141 A HN 2.771 nan 8.150 nan 0.000 0.546 142 G N 0.675 109.444 108.800 -0.052 0.000 2.534 142 G HA2 0.781 4.741 3.960 -0.000 0.000 0.142 142 G HA3 0.781 4.741 3.960 -0.000 0.000 0.142 142 G C 0.375 175.238 174.900 -0.061 0.000 1.178 142 G CA 0.899 45.966 45.100 -0.055 0.000 1.037 142 G HN 2.855 nan 8.290 nan 0.000 0.474 143 G N -0.819 107.938 108.800 -0.073 0.000 2.706 143 G HA2 0.572 4.532 3.960 -0.000 0.000 0.297 143 G HA3 0.572 4.532 3.960 -0.000 0.000 0.297 143 G C -0.977 173.836 174.900 -0.145 0.000 1.403 143 G CA 0.208 45.262 45.100 -0.076 0.000 0.954 143 G HN 0.575 nan 8.290 nan 0.000 0.500 144 E N 1.455 121.552 120.200 -0.171 0.000 3.582 144 E HA 0.267 4.617 4.350 -0.000 0.000 0.217 144 E C -2.274 174.272 176.600 -0.089 0.000 1.092 144 E CA -1.448 54.749 56.400 -0.338 0.000 1.365 144 E CB 0.765 30.252 29.700 -0.355 0.000 1.278 144 E HN 0.175 nan 8.360 nan 0.000 0.439 145 P HA 0.059 nan 4.420 nan 0.000 0.276 145 P C -0.445 177.048 177.300 0.322 0.000 1.253 145 P CA -0.015 63.178 63.100 0.155 0.000 0.766 145 P CB 1.595 33.357 31.700 0.104 0.000 0.845 146 V N 5.043 125.101 119.914 0.239 0.000 4.781 146 V HA 0.415 4.535 4.120 -0.000 0.000 0.288 146 V C 0.995 177.143 176.094 0.090 0.000 1.442 146 V CA -0.518 61.928 62.300 0.245 0.000 0.846 146 V CB 0.738 32.745 31.823 0.307 0.000 1.330 146 V HN 0.531 nan 8.190 nan 0.000 0.450 147 L N 0.007 121.285 121.223 0.092 0.000 4.990 147 L HA -0.296 4.044 4.340 -0.000 0.000 0.053 147 L C 0.080 177.001 176.870 0.084 0.000 3.174 147 L CA 2.423 57.311 54.840 0.080 0.000 1.483 147 L CB -1.453 40.644 42.059 0.065 0.000 2.968 147 L HN 0.944 nan 8.230 nan 0.000 0.908 148 L N -1.968 119.294 121.223 0.065 0.000 0.594 148 L HA -0.128 4.212 4.340 -0.000 0.000 0.356 148 L C 0.110 177.058 176.870 0.130 0.000 0.969 148 L CA 0.571 55.457 54.840 0.076 0.000 1.223 148 L CB -0.737 41.318 42.059 -0.008 0.000 0.040 148 L HN 0.863 nan 8.230 nan 0.000 0.092 149 E N -0.686 119.599 120.200 0.142 0.000 3.726 149 E HA 0.128 4.478 4.350 -0.000 0.000 0.165 149 E C -0.328 176.330 176.600 0.096 0.000 1.525 149 E CA 1.351 57.834 56.400 0.138 0.000 0.867 149 E CB -1.036 28.735 29.700 0.117 0.000 1.077 149 E HN 1.499 nan 8.360 nan 0.000 0.378 150 A N 0.000 122.869 122.820 0.082 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.072 52.037 0.058 0.000 0.836 150 A CB 0.000 19.030 19.000 0.050 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486