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 2qox_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 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 K N 1.890 122.328 120.400 0.064 0.000 2.938 2 K HA 0.225 4.545 4.320 0.000 0.000 0.222 2 K C -0.790 175.874 176.600 0.107 0.000 1.423 2 K CA 0.071 56.399 56.287 0.069 0.000 0.796 2 K CB -0.345 32.179 32.500 0.040 0.000 1.293 2 K HN 0.443 nan 8.250 nan 0.000 0.501 3 T N -0.703 113.954 114.554 0.171 0.000 2.779 3 T HA -0.050 4.300 4.350 0.000 0.000 0.348 3 T C 0.653 175.510 174.700 0.262 0.000 1.090 3 T CA -0.350 61.930 62.100 0.300 0.000 1.111 3 T CB 0.353 69.480 68.868 0.432 0.000 1.026 3 T HN 0.321 nan 8.240 nan 0.000 0.547 4 F N 0.772 120.792 119.950 0.117 0.000 2.724 4 F HA 0.215 4.742 4.527 0.000 0.000 0.313 4 F C 1.219 176.557 175.800 -0.770 0.000 1.177 4 F CA 1.497 59.323 58.000 -0.290 0.000 1.352 4 F CB 0.254 39.117 39.000 -0.228 0.000 1.074 4 F HN 0.877 nan 8.300 nan 0.000 0.629 5 T N 2.996 116.442 114.554 -1.846 0.000 3.917 5 T HA 0.410 4.760 4.350 0.000 0.000 0.205 5 T C -0.886 173.043 174.700 -1.285 0.000 0.545 5 T CA -0.216 61.122 62.100 -1.269 0.000 0.920 5 T CB -1.112 67.435 68.868 -0.536 0.000 1.300 5 T HN 1.091 nan 8.240 nan 0.000 0.505 6 A N 4.963 126.955 122.820 -1.379 0.000 2.584 6 A HA 0.453 4.773 4.320 0.000 0.000 0.239 6 A C 0.508 177.912 177.584 -0.298 0.000 1.043 6 A CA 0.354 52.047 52.037 -0.573 0.000 0.756 6 A CB 0.214 19.178 19.000 -0.060 0.000 0.963 6 A HN 0.642 nan 8.150 nan 0.000 0.511 7 K N 3.431 123.732 120.400 -0.165 0.000 2.172 7 K HA 0.313 4.633 4.320 0.000 0.000 0.276 7 K C -2.521 174.060 176.600 -0.032 0.000 1.013 7 K CA -2.283 53.952 56.287 -0.086 0.000 0.913 7 K CB 0.570 33.034 32.500 -0.060 0.000 1.055 7 K HN 0.253 nan 8.250 nan 0.000 0.461 8 P HA -0.118 nan 4.420 nan 0.000 0.234 8 P C 0.130 177.441 177.300 0.018 0.000 1.162 8 P CA 1.122 64.224 63.100 0.005 0.000 0.759 8 P CB 0.355 32.062 31.700 0.011 0.000 0.813 9 E N -2.200 118.009 120.200 0.015 0.000 2.244 9 E HA -0.010 4.340 4.350 0.000 0.000 0.196 9 E C 1.222 177.843 176.600 0.036 0.000 0.939 9 E CA 0.863 57.278 56.400 0.025 0.000 0.884 9 E CB -0.820 28.890 29.700 0.018 0.000 0.850 9 E HN 0.179 nan 8.360 nan 0.000 0.481 10 T N -0.700 113.875 114.554 0.036 0.000 3.327 10 T HA 0.327 4.677 4.350 0.000 0.000 0.241 10 T C 0.083 174.823 174.700 0.065 0.000 0.907 10 T CA -0.443 61.689 62.100 0.054 0.000 0.931 10 T CB -0.657 68.252 68.868 0.068 0.000 1.112 10 T HN -0.232 nan 8.240 nan 0.000 0.589 11 V N 2.858 122.808 119.914 0.060 0.000 2.439 11 V HA 0.360 4.480 4.120 0.000 0.000 0.282 11 V C 1.288 177.432 176.094 0.083 0.000 1.039 11 V CA -0.993 61.346 62.300 0.065 0.000 0.913 11 V CB 1.538 33.393 31.823 0.054 0.000 0.983 11 V HN 0.452 nan 8.190 nan 0.000 0.460 12 K N 3.894 124.345 120.400 0.084 0.000 2.168 12 K HA 0.156 4.476 4.320 0.000 0.000 0.201 12 K C 1.063 177.749 176.600 0.144 0.000 1.049 12 K CA 0.114 56.462 56.287 0.103 0.000 0.974 12 K CB 0.102 32.653 32.500 0.086 0.000 0.792 12 K HN 0.566 nan 8.250 nan 0.000 0.463 13 R N 0.402 120.977 120.500 0.125 0.000 1.195 13 R HA -0.186 4.154 4.340 0.000 0.000 0.014 13 R C -0.707 175.705 176.300 0.186 0.000 0.961 13 R CA 1.989 58.174 56.100 0.141 0.000 1.984 13 R CB -2.285 28.193 30.300 0.296 0.000 0.125 13 R HN 0.524 nan 8.270 nan 0.000 0.732 14 D N -2.231 118.298 120.400 0.216 0.000 10.707 14 D HA -0.142 4.498 4.640 0.000 0.000 0.329 14 D C -0.783 175.588 176.300 0.118 0.000 3.123 14 D CA 1.572 55.676 54.000 0.174 0.000 2.734 14 D CB -0.584 40.330 40.800 0.190 0.000 1.209 14 D HN 0.269 nan 8.370 nan 0.000 0.938 15 W N 1.242 122.490 121.300 -0.087 0.000 2.578 15 W HA 0.688 5.348 4.660 0.000 0.000 0.346 15 W C 0.099 176.400 176.519 -0.364 0.000 1.075 15 W CA -0.209 57.120 57.345 -0.026 0.000 1.233 15 W CB 0.981 30.433 29.460 -0.014 0.000 1.358 15 W HN 0.307 nan 8.180 nan 0.000 0.574 16 Y N -0.122 120.383 120.300 0.342 0.000 2.728 16 Y HA 0.724 5.274 4.550 0.000 0.000 0.330 16 Y C -0.641 175.372 175.900 0.189 0.000 1.234 16 Y CA -1.470 56.753 58.100 0.205 0.000 1.070 16 Y CB 1.508 40.031 38.460 0.104 0.000 1.300 16 Y HN -0.013 nan 8.280 nan 0.000 0.467 17 V N 1.371 121.457 119.914 0.287 0.000 2.891 17 V HA 0.755 4.875 4.120 0.000 0.000 0.304 17 V C -1.427 174.723 176.094 0.093 0.000 1.171 17 V CA -0.734 61.649 62.300 0.139 0.000 0.943 17 V CB 1.925 33.780 31.823 0.055 0.000 1.037 17 V HN 0.595 nan 8.190 nan 0.000 0.427 18 V N 2.746 122.690 119.914 0.050 0.000 3.177 18 V HA 0.664 4.784 4.120 0.000 0.000 0.287 18 V C -2.284 173.823 176.094 0.022 0.000 1.465 18 V CA -0.294 62.026 62.300 0.033 0.000 1.020 18 V CB 2.553 34.393 31.823 0.028 0.000 1.152 18 V HN 1.036 nan 8.190 nan 0.000 0.448 19 D N 3.857 124.268 120.400 0.019 0.000 2.375 19 D HA 0.701 5.341 4.640 0.000 0.000 0.247 19 D C 0.117 176.431 176.300 0.022 0.000 1.061 19 D CA 0.193 54.206 54.000 0.022 0.000 0.834 19 D CB 2.201 43.012 40.800 0.020 0.000 1.247 19 D HN 0.941 nan 8.370 nan 0.000 0.489 20 A N 3.362 126.199 122.820 0.027 0.000 3.077 20 A HA 0.286 4.606 4.320 0.000 0.000 0.255 20 A C 1.066 178.669 177.584 0.032 0.000 1.728 20 A CA -0.078 51.976 52.037 0.029 0.000 1.383 20 A CB -0.717 18.305 19.000 0.037 0.000 1.097 20 A HN 0.629 nan 8.150 nan 0.000 0.634 21 T N -0.428 114.141 114.554 0.025 0.000 2.818 21 T HA 0.076 4.426 4.350 0.000 0.000 0.246 21 T C 1.678 176.392 174.700 0.023 0.000 1.036 21 T CA 1.049 63.163 62.100 0.023 0.000 1.160 21 T CB -0.250 68.629 68.868 0.018 0.000 0.869 21 T HN 0.532 nan 8.240 nan 0.000 0.419 22 G N 2.596 111.407 108.800 0.019 0.000 3.440 22 G HA2 0.238 4.198 3.960 0.000 0.000 0.263 22 G HA3 0.238 4.198 3.960 0.000 0.000 0.263 22 G C 0.009 174.920 174.900 0.018 0.000 1.236 22 G CA -0.396 44.715 45.100 0.018 0.000 0.927 22 G HN 0.148 nan 8.290 nan 0.000 0.530 23 K N 0.281 120.695 120.400 0.023 0.000 2.123 23 K HA 0.312 4.632 4.320 0.000 0.000 0.259 23 K C 1.108 177.726 176.600 0.029 0.000 0.960 23 K CA -0.608 55.692 56.287 0.021 0.000 0.872 23 K CB 1.356 33.866 32.500 0.018 0.000 1.079 23 K HN 0.080 nan 8.250 nan 0.000 0.440 24 T N -0.680 113.887 114.554 0.021 0.000 3.284 24 T HA 0.034 4.384 4.350 0.000 0.000 0.252 24 T C 0.905 175.620 174.700 0.025 0.000 1.144 24 T CA -0.543 61.571 62.100 0.023 0.000 1.021 24 T CB -0.445 68.429 68.868 0.010 0.000 0.984 24 T HN 0.495 nan 8.240 nan 0.000 0.545 25 L N -0.112 121.131 121.223 0.033 0.000 0.590 25 L HA -0.219 4.121 4.340 0.000 0.000 0.356 25 L C 1.123 177.996 176.870 0.004 0.000 1.004 25 L CA 1.601 56.462 54.840 0.036 0.000 1.223 25 L CB -1.395 40.701 42.059 0.061 0.000 0.012 25 L HN 0.796 nan 8.230 nan 0.000 0.094 26 G N 3.831 112.631 108.800 0.000 0.000 4.861 26 G HA2 -0.459 3.501 3.960 0.000 0.000 0.226 26 G HA3 -0.459 3.501 3.960 0.000 0.000 0.226 26 G C 1.161 176.051 174.900 -0.018 0.000 1.350 26 G CA 0.999 46.089 45.100 -0.018 0.000 1.018 26 G HN 0.917 nan 8.290 nan 0.000 0.712 27 R N 1.157 121.648 120.500 -0.017 0.000 2.276 27 R HA -0.055 4.285 4.340 0.000 0.000 0.243 27 R C 2.749 179.038 176.300 -0.020 0.000 1.161 27 R CA 1.769 57.859 56.100 -0.018 0.000 1.007 27 R CB -0.429 29.863 30.300 -0.014 0.000 0.867 27 R HN 0.762 nan 8.270 nan 0.000 0.472 28 L N -3.336 117.878 121.223 -0.015 0.000 2.200 28 L HA 0.303 4.643 4.340 0.000 0.000 0.200 28 L C 2.411 179.265 176.870 -0.027 0.000 1.072 28 L CA 1.095 55.923 54.840 -0.020 0.000 0.787 28 L CB -0.641 41.414 42.059 -0.008 0.000 0.957 28 L HN -0.094 nan 8.230 nan 0.000 0.459 29 A N 1.798 124.608 122.820 -0.017 0.000 1.903 29 A HA -0.286 4.034 4.320 0.000 0.000 0.219 29 A C 2.438 180.005 177.584 -0.029 0.000 1.191 29 A CA 3.445 55.472 52.037 -0.017 0.000 0.638 29 A CB -1.679 17.314 19.000 -0.011 0.000 0.823 29 A HN 0.733 nan 8.150 nan 0.000 0.451 30 T N -1.777 112.758 114.554 -0.031 0.000 2.592 30 T HA -0.290 4.060 4.350 0.000 0.000 0.267 30 T C 1.666 176.337 174.700 -0.048 0.000 1.060 30 T CA 1.902 63.981 62.100 -0.035 0.000 1.167 30 T CB -0.533 68.315 68.868 -0.032 0.000 0.863 30 T HN 0.417 nan 8.240 nan 0.000 0.431 31 E N 1.035 121.199 120.200 -0.060 0.000 2.077 31 E HA 0.067 4.417 4.350 0.000 0.000 0.193 31 E C 2.153 178.683 176.600 -0.117 0.000 0.989 31 E CA 0.665 57.009 56.400 -0.094 0.000 0.800 31 E CB -0.671 28.969 29.700 -0.099 0.000 0.746 31 E HN 0.572 nan 8.360 nan 0.000 0.452 32 L N -0.210 120.961 121.223 -0.087 0.000 1.933 32 L HA -0.282 4.058 4.340 0.000 0.000 0.220 32 L C 2.429 179.253 176.870 -0.076 0.000 1.078 32 L CA 1.576 56.366 54.840 -0.083 0.000 0.773 32 L CB -0.811 41.222 42.059 -0.042 0.000 0.890 32 L HN 0.188 nan 8.230 nan 0.000 0.434 33 A N -0.187 122.607 122.820 -0.043 0.000 1.927 33 A HA -0.321 3.999 4.320 0.000 0.000 0.220 33 A C 2.374 179.937 177.584 -0.036 0.000 1.185 33 A CA 2.307 54.328 52.037 -0.028 0.000 0.639 33 A CB -0.836 18.154 19.000 -0.016 0.000 0.820 33 A HN 0.454 nan 8.150 nan 0.000 0.451 34 R N -0.927 119.545 120.500 -0.046 0.000 2.112 34 R HA -0.261 4.079 4.340 0.000 0.000 0.242 34 R C 2.339 178.631 176.300 -0.013 0.000 1.137 34 R CA 2.216 58.297 56.100 -0.031 0.000 0.944 34 R CB -0.255 30.011 30.300 -0.057 0.000 0.857 34 R HN 0.403 nan 8.270 nan 0.000 0.435 35 R N 0.164 120.597 120.500 -0.111 0.000 2.073 35 R HA -0.021 4.319 4.340 0.000 0.000 0.234 35 R C 2.102 178.390 176.300 -0.021 0.000 1.134 35 R CA 1.002 57.031 56.100 -0.119 0.000 0.952 35 R CB -0.557 29.565 30.300 -0.295 0.000 0.850 35 R HN 0.226 nan 8.270 nan 0.000 0.433 36 L N 0.333 121.516 121.223 -0.067 0.000 2.447 36 L HA -0.111 4.229 4.340 0.000 0.000 0.225 36 L C 1.518 178.355 176.870 -0.056 0.000 1.148 36 L CA 1.564 56.353 54.840 -0.085 0.000 0.808 36 L CB -0.581 41.437 42.059 -0.067 0.000 0.928 36 L HN 0.232 nan 8.230 nan 0.000 0.448 37 R N -1.321 119.171 120.500 -0.013 0.000 2.535 37 R HA 0.186 4.526 4.340 0.000 0.000 0.323 37 R C 1.261 177.574 176.300 0.021 0.000 0.979 37 R CA 0.559 56.657 56.100 -0.003 0.000 1.120 37 R CB 0.426 30.727 30.300 0.002 0.000 1.306 37 R HN 0.272 nan 8.270 nan 0.000 0.540 38 G N 2.228 111.068 108.800 0.067 0.000 2.200 38 G HA2 -0.437 3.523 3.960 0.000 0.000 0.267 38 G HA3 -0.437 3.523 3.960 0.000 0.000 0.267 38 G C 0.850 175.771 174.900 0.034 0.000 0.993 38 G CA 1.262 46.391 45.100 0.049 0.000 0.701 38 G HN 0.386 nan 8.290 nan 0.000 0.524 39 K N 0.841 121.305 120.400 0.107 0.000 2.144 39 K HA -0.253 4.067 4.320 0.000 0.000 0.209 39 K C 2.076 178.725 176.600 0.081 0.000 1.047 39 K CA 2.808 59.139 56.287 0.074 0.000 0.927 39 K CB -0.554 31.985 32.500 0.065 0.000 0.716 39 K HN 0.911 nan 8.250 nan 0.000 0.454 40 H N -1.521 117.536 119.070 -0.023 0.000 2.363 40 H HA 0.120 4.676 4.556 0.000 0.000 0.301 40 H C 0.955 176.280 175.328 -0.004 0.000 1.074 40 H CA 0.460 56.496 56.048 -0.020 0.000 1.354 40 H CB -0.077 29.662 29.762 -0.039 0.000 1.397 40 H HN 0.031 nan 8.280 nan 0.000 0.516 41 K N 0.815 120.803 120.400 -0.687 0.000 2.943 41 K HA 0.213 4.533 4.320 0.000 0.000 0.332 41 K C 0.653 177.156 176.600 -0.160 0.000 1.060 41 K CA 0.249 56.281 56.287 -0.425 0.000 1.052 41 K CB -0.068 32.188 32.500 -0.408 0.000 1.033 41 K HN 0.335 nan 8.250 nan 0.000 0.440 42 A N 1.595 124.356 122.820 -0.098 0.000 3.282 42 A HA 0.023 4.343 4.320 0.000 0.000 0.287 42 A C 0.996 178.621 177.584 0.069 0.000 1.366 42 A CA -0.231 51.794 52.037 -0.020 0.000 1.069 42 A CB -0.342 18.615 19.000 -0.072 0.000 1.109 42 A HN 0.663 nan 8.150 nan 0.000 0.638 43 E N 0.263 120.483 120.200 0.032 0.000 2.401 43 E HA -0.249 4.101 4.350 0.000 0.000 0.204 43 E C 0.008 176.699 176.600 0.152 0.000 1.036 43 E CA 0.475 56.909 56.400 0.056 0.000 0.856 43 E CB -0.233 29.481 29.700 0.023 0.000 0.770 43 E HN 0.768 nan 8.360 nan 0.000 0.527 44 Y N 0.934 121.271 120.300 0.062 0.000 2.764 44 Y HA -0.148 4.402 4.550 0.000 0.000 0.390 44 Y C -0.121 175.811 175.900 0.053 0.000 1.406 44 Y CA 1.088 59.251 58.100 0.104 0.000 1.916 44 Y CB -0.369 38.232 38.460 0.234 0.000 1.392 44 Y HN -0.035 nan 8.280 nan 0.000 0.447 45 T N 4.965 119.576 114.554 0.095 0.000 5.087 45 T HA 0.046 4.396 4.350 0.000 0.000 0.147 45 T C -2.102 172.347 174.700 -0.417 0.000 0.560 45 T CA -0.362 61.526 62.100 -0.352 0.000 0.606 45 T CB -0.527 68.147 68.868 -0.324 0.000 0.800 45 T HN 0.388 nan 8.240 nan 0.000 0.321 46 P HA -0.166 nan 4.420 nan 0.000 0.217 46 P C 0.929 178.143 177.300 -0.143 0.000 1.158 46 P CA 1.885 64.908 63.100 -0.128 0.000 0.887 46 P CB -0.237 31.459 31.700 -0.006 0.000 0.792 47 H N -3.014 116.064 119.070 0.012 0.000 2.573 47 H HA 0.268 4.824 4.556 0.000 0.000 0.279 47 H C -0.085 175.234 175.328 -0.015 0.000 1.066 47 H CA -0.337 55.709 56.048 -0.004 0.000 1.179 47 H CB -1.097 28.658 29.762 -0.011 0.000 1.303 47 H HN -0.053 nan 8.280 nan 0.000 0.626 48 V N -0.020 119.821 119.914 -0.122 0.000 3.049 48 V HA 0.073 4.193 4.120 0.000 0.000 0.309 48 V C -0.642 175.416 176.094 -0.060 0.000 1.148 48 V CA -1.265 60.995 62.300 -0.067 0.000 0.990 48 V CB 2.378 34.140 31.823 -0.102 0.000 1.039 48 V HN 0.216 nan 8.190 nan 0.000 0.430 49 D N 1.666 122.044 120.400 -0.037 0.000 2.470 49 D HA 0.191 4.831 4.640 0.000 0.000 0.226 49 D C 1.115 177.387 176.300 -0.047 0.000 1.196 49 D CA 0.084 54.056 54.000 -0.046 0.000 0.979 49 D CB 0.677 41.445 40.800 -0.052 0.000 1.059 49 D HN 0.654 nan 8.370 nan 0.000 0.515 50 T N 0.461 114.990 114.554 -0.043 0.000 3.129 50 T HA 0.252 4.602 4.350 0.000 0.000 0.251 50 T C 1.263 175.943 174.700 -0.033 0.000 1.117 50 T CA -0.287 61.796 62.100 -0.028 0.000 1.034 50 T CB 0.176 69.034 68.868 -0.017 0.000 0.968 50 T HN 0.330 nan 8.240 nan 0.000 0.526 51 G N 1.203 109.970 108.800 -0.056 0.000 2.712 51 G HA2 0.335 4.295 3.960 0.000 0.000 0.258 51 G HA3 0.335 4.295 3.960 0.000 0.000 0.258 51 G C -0.379 174.471 174.900 -0.082 0.000 1.241 51 G CA -0.388 44.676 45.100 -0.060 0.000 0.923 51 G HN 0.171 nan 8.290 nan 0.000 0.548 52 D N -1.790 118.567 120.400 -0.071 0.000 2.538 52 D HA 0.394 5.034 4.640 0.000 0.000 0.262 52 D C -0.960 175.129 176.300 -0.350 0.000 1.186 52 D CA -0.028 53.950 54.000 -0.037 0.000 1.090 52 D CB 0.424 41.350 40.800 0.211 0.000 1.187 52 D HN 0.242 nan 8.370 nan 0.000 0.614 53 Y N 0.149 120.313 120.300 -0.227 0.000 2.592 53 Y HA 0.325 4.875 4.550 0.000 0.000 0.354 53 Y C -0.607 175.118 175.900 -0.292 0.000 1.063 53 Y CA -0.829 56.888 58.100 -0.639 0.000 1.205 53 Y CB 0.612 38.000 38.460 -1.785 0.000 1.106 53 Y HN 0.132 nan 8.280 nan 0.000 0.649 54 I N 3.464 124.032 120.570 -0.003 0.000 2.498 54 I HA 0.742 4.912 4.170 0.000 0.000 0.301 54 I C -0.654 175.515 176.117 0.087 0.000 0.984 54 I CA -0.779 60.589 61.300 0.113 0.000 1.204 54 I CB 1.001 39.011 38.000 0.017 0.000 1.362 54 I HN 0.315 nan 8.210 nan 0.000 0.471 55 I N 5.355 126.016 120.570 0.151 0.000 2.569 55 I HA 0.700 4.870 4.170 0.000 0.000 0.290 55 I C -0.901 175.271 176.117 0.091 0.000 1.088 55 I CA -0.940 60.441 61.300 0.135 0.000 1.047 55 I CB 1.679 39.844 38.000 0.274 0.000 1.237 55 I HN 0.445 nan 8.210 nan 0.000 0.421 56 V N 5.117 125.067 119.914 0.059 0.000 3.403 56 V HA 0.460 4.580 4.120 0.000 0.000 0.305 56 V C 0.397 176.553 176.094 0.104 0.000 1.060 56 V CA -0.269 62.063 62.300 0.054 0.000 1.053 56 V CB 1.455 33.296 31.823 0.029 0.000 1.198 56 V HN 0.771 nan 8.190 nan 0.000 0.447 57 L N -0.543 120.727 121.223 0.079 0.000 2.801 57 L HA 0.427 4.767 4.340 0.000 0.000 0.220 57 L C 1.598 178.522 176.870 0.089 0.000 1.608 57 L CA 0.119 55.017 54.840 0.097 0.000 2.712 57 L CB -0.648 41.432 42.059 0.035 0.000 2.517 57 L HN 0.520 nan 8.230 nan 0.000 0.812 58 N N 0.837 119.571 118.700 0.058 0.000 2.023 58 N HA -0.243 4.497 4.740 0.000 0.000 0.200 58 N C 1.354 176.889 175.510 0.041 0.000 1.048 58 N CA 2.351 55.428 53.050 0.045 0.000 0.872 58 N CB -0.527 37.977 38.487 0.028 0.000 1.070 58 N HN 0.602 nan 8.380 nan 0.000 0.441 59 A N -0.031 122.812 122.820 0.038 0.000 2.066 59 A HA -0.367 3.953 4.320 0.000 0.000 0.231 59 A C 1.423 179.024 177.584 0.029 0.000 0.465 59 A CA 2.276 54.339 52.037 0.043 0.000 1.110 59 A CB -2.502 16.528 19.000 0.049 0.000 1.434 59 A HN 0.635 nan 8.150 nan 0.000 0.706 60 D N 0.221 120.625 120.400 0.006 0.000 2.315 60 D HA -0.128 4.512 4.640 0.000 0.000 0.211 60 D C 1.057 177.330 176.300 -0.045 0.000 0.977 60 D CA 1.662 55.639 54.000 -0.038 0.000 0.894 60 D CB -0.400 40.376 40.800 -0.040 0.000 0.910 60 D HN 0.743 nan 8.370 nan 0.000 0.490 61 K N 0.395 120.789 120.400 -0.010 0.000 2.681 61 K HA 0.244 4.564 4.320 0.000 0.000 0.211 61 K C -0.302 176.310 176.600 0.019 0.000 1.075 61 K CA -0.345 55.939 56.287 -0.004 0.000 1.141 61 K CB 1.484 33.985 32.500 0.002 0.000 0.896 61 K HN -0.022 nan 8.250 nan 0.000 0.470 62 V N 0.776 120.713 119.914 0.040 0.000 2.644 62 V HA 0.507 4.627 4.120 0.000 0.000 0.295 62 V C 0.293 176.452 176.094 0.109 0.000 1.053 62 V CA -0.411 61.935 62.300 0.077 0.000 0.987 62 V CB 1.233 33.123 31.823 0.110 0.000 1.006 62 V HN 0.423 nan 8.190 nan 0.000 0.472 63 A N 4.369 127.246 122.820 0.094 0.000 2.251 63 A HA 0.554 4.874 4.320 0.000 0.000 0.277 63 A C 0.788 178.462 177.584 0.151 0.000 1.313 63 A CA 0.695 52.792 52.037 0.100 0.000 0.813 63 A CB 0.778 19.813 19.000 0.059 0.000 1.210 63 A HN 1.743 nan 8.150 nan 0.000 0.509 64 V N -3.062 116.916 119.914 0.108 0.000 3.668 64 V HA 0.181 4.301 4.120 0.000 0.000 0.261 64 V C 0.534 176.637 176.094 0.014 0.000 1.790 64 V CA 1.714 64.050 62.300 0.059 0.000 1.119 64 V CB -1.109 30.804 31.823 0.150 0.000 0.967 64 V HN 1.955 nan 8.190 nan 0.000 0.344 65 T N -0.239 114.337 114.554 0.036 0.000 0.541 65 T HA 0.123 4.473 4.350 0.000 0.000 0.774 65 T C 1.093 175.802 174.700 0.015 0.000 0.992 65 T CA 1.978 64.090 62.100 0.020 0.000 4.077 65 T CB -1.151 67.720 68.868 0.004 0.000 2.303 65 T HN 2.564 nan 8.240 nan 0.000 0.398 66 G N 1.668 110.474 108.800 0.010 0.000 2.634 66 G HA2 -0.358 3.602 3.960 0.000 0.000 0.309 66 G HA3 -0.358 3.602 3.960 0.000 0.000 0.309 66 G C 0.473 175.385 174.900 0.020 0.000 1.265 66 G CA 1.089 46.194 45.100 0.009 0.000 0.998 66 G HN 1.247 nan 8.290 nan 0.000 0.551 67 N N 0.515 119.227 118.700 0.019 0.000 2.160 67 N HA 0.089 4.829 4.740 0.000 0.000 0.226 67 N C 1.786 177.322 175.510 0.044 0.000 1.256 67 N CA 0.664 53.733 53.050 0.032 0.000 0.890 67 N CB 0.288 38.790 38.487 0.024 0.000 1.116 67 N HN 0.646 nan 8.380 nan 0.000 0.517 68 K N 0.403 120.817 120.400 0.022 0.000 2.228 68 K HA -0.182 4.138 4.320 0.000 0.000 0.205 68 K C 1.711 178.391 176.600 0.134 0.000 1.045 68 K CA 0.968 57.251 56.287 -0.006 0.000 0.931 68 K CB 0.080 32.496 32.500 -0.140 0.000 0.727 68 K HN -0.041 nan 8.250 nan 0.000 0.458 69 R N 1.083 121.728 120.500 0.242 0.000 2.133 69 R HA -0.146 4.194 4.340 0.000 0.000 0.247 69 R C 1.678 178.110 176.300 0.220 0.000 1.151 69 R CA 2.193 58.523 56.100 0.384 0.000 0.971 69 R CB -0.323 30.082 30.300 0.175 0.000 0.866 69 R HN 0.466 nan 8.270 nan 0.000 0.447 70 T N -5.289 109.339 114.554 0.123 0.000 3.209 70 T HA 0.266 4.616 4.350 0.000 0.000 0.295 70 T C -0.489 174.240 174.700 0.049 0.000 0.977 70 T CA -0.374 61.763 62.100 0.063 0.000 0.922 70 T CB 0.408 69.294 68.868 0.031 0.000 1.152 70 T HN -0.005 nan 8.240 nan 0.000 0.527 71 D N 0.660 121.093 120.400 0.055 0.000 2.952 71 D HA 0.347 4.987 4.640 0.000 0.000 0.373 71 D C 0.531 176.840 176.300 0.016 0.000 1.360 71 D CA -0.447 53.572 54.000 0.031 0.000 0.788 71 D CB 0.801 41.617 40.800 0.027 0.000 1.192 71 D HN -0.027 nan 8.370 nan 0.000 0.462 72 K N -0.038 120.367 120.400 0.009 0.000 2.958 72 K HA 0.508 4.828 4.320 0.000 0.000 0.304 72 K C 1.085 177.677 176.600 -0.013 0.000 0.995 72 K CA 0.054 56.333 56.287 -0.014 0.000 1.492 72 K CB 0.155 32.615 32.500 -0.067 0.000 1.842 72 K HN 0.030 nan 8.250 nan 0.000 0.725 73 V N -4.409 115.513 119.914 0.013 0.000 5.994 73 V HA 0.241 4.361 4.120 0.000 0.000 0.089 73 V C -0.929 175.059 176.094 -0.176 0.000 0.983 73 V CA -0.571 61.597 62.300 -0.219 0.000 1.023 73 V CB -0.384 31.236 31.823 -0.339 0.000 1.609 73 V HN 0.457 nan 8.190 nan 0.000 0.642 74 Y N 0.943 120.967 120.300 -0.459 0.000 2.809 74 Y HA -0.045 4.505 4.550 0.000 0.000 0.077 74 Y C -0.951 174.846 175.900 -0.172 0.000 1.945 74 Y CA -0.138 57.827 58.100 -0.224 0.000 1.154 74 Y CB -2.398 36.013 38.460 -0.081 0.000 1.808 74 Y HN 0.574 nan 8.280 nan 0.000 0.303 75 Y N 3.349 123.801 120.300 0.254 0.000 2.335 75 Y HA 0.590 5.140 4.550 0.000 0.000 0.338 75 Y C 0.568 176.624 175.900 0.260 0.000 0.977 75 Y CA -1.062 57.164 58.100 0.210 0.000 1.114 75 Y CB 1.205 39.724 38.460 0.099 0.000 1.182 75 Y HN 0.406 nan 8.280 nan 0.000 0.463 76 H N 1.598 120.806 119.070 0.230 0.000 3.036 76 H HA 0.213 4.769 4.556 0.000 0.000 0.295 76 H C -1.069 174.354 175.328 0.157 0.000 1.124 76 H CA -0.668 55.475 56.048 0.158 0.000 1.507 76 H CB 0.296 30.122 29.762 0.108 0.000 1.591 76 H HN 0.766 nan 8.280 nan 0.000 0.510 77 H N 3.753 122.871 119.070 0.080 0.000 2.848 77 H HA -0.010 4.546 4.556 0.000 0.000 0.317 77 H C 1.002 176.383 175.328 0.088 0.000 1.046 77 H CA 1.076 57.148 56.048 0.041 0.000 1.470 77 H CB 1.310 31.092 29.762 0.032 0.000 1.483 77 H HN 0.832 nan 8.280 nan 0.000 0.548 78 T N 1.324 115.801 114.554 -0.130 0.000 2.833 78 T HA -0.036 4.314 4.350 0.000 0.000 0.269 78 T C 1.408 176.317 174.700 0.349 0.000 1.054 78 T CA 1.125 63.283 62.100 0.098 0.000 1.135 78 T CB -0.101 68.762 68.868 -0.007 0.000 0.869 78 T HN 0.850 nan 8.240 nan 0.000 0.466 79 G N 0.549 109.609 108.800 0.433 0.000 2.138 79 G HA2 -0.093 3.867 3.960 0.000 0.000 0.193 79 G HA3 -0.093 3.867 3.960 0.000 0.000 0.193 79 G C -0.169 174.763 174.900 0.052 0.000 0.998 79 G CA 0.059 45.370 45.100 0.353 0.000 0.668 79 G HN 0.835 nan 8.290 nan 0.000 0.516 80 H N -1.402 117.754 119.070 0.143 0.000 3.024 80 H HA 0.704 5.260 4.556 0.000 0.000 0.305 80 H C 1.660 177.040 175.328 0.087 0.000 1.506 80 H CA -0.381 55.714 56.048 0.079 0.000 1.324 80 H CB 0.328 30.093 29.762 0.005 0.000 1.925 80 H HN 0.090 nan 8.280 nan 0.000 0.661 81 I N 0.145 120.829 120.570 0.191 0.000 2.421 81 I HA -0.338 3.832 4.170 0.000 0.000 0.218 81 I C 1.831 178.004 176.117 0.093 0.000 0.949 81 I CA 2.698 64.064 61.300 0.111 0.000 1.269 81 I CB -0.688 37.355 38.000 0.071 0.000 0.974 81 I HN 0.712 nan 8.210 nan 0.000 0.373 82 G N -1.238 107.581 108.800 0.032 0.000 2.499 82 G HA2 0.250 4.210 3.960 0.000 0.000 0.213 82 G HA3 0.250 4.210 3.960 0.000 0.000 0.213 82 G C 1.181 176.017 174.900 -0.107 0.000 1.230 82 G CA 1.058 46.154 45.100 -0.007 0.000 0.813 82 G HN 1.054 nan 8.290 nan 0.000 0.542 83 G N 0.735 109.412 108.800 -0.204 0.000 2.660 83 G HA2 -0.220 3.740 3.960 0.000 0.000 0.321 83 G HA3 -0.220 3.740 3.960 0.000 0.000 0.321 83 G C 0.745 175.433 174.900 -0.354 0.000 1.246 83 G CA 0.931 45.780 45.100 -0.418 0.000 1.000 83 G HN 1.736 nan 8.290 nan 0.000 0.550 84 I N 0.748 121.027 120.570 -0.485 0.000 3.061 84 I HA -0.175 3.995 4.170 0.000 0.000 0.126 84 I C 0.473 176.528 176.117 -0.104 0.000 0.923 84 I CA 1.186 62.440 61.300 -0.077 0.000 2.772 84 I CB -0.949 37.114 38.000 0.105 0.000 0.844 84 I HN 0.568 nan 8.210 nan 0.000 0.349 85 K N 7.127 127.388 120.400 -0.230 0.000 2.164 85 K HA 0.589 4.909 4.320 0.000 0.000 0.258 85 K C -0.149 176.315 176.600 -0.227 0.000 0.951 85 K CA -0.780 55.349 56.287 -0.262 0.000 0.844 85 K CB 1.620 33.895 32.500 -0.375 0.000 1.099 85 K HN 0.672 nan 8.250 nan 0.000 0.435 86 Q N -0.080 119.747 119.800 0.045 0.000 2.359 86 Q HA 0.779 5.119 4.340 0.000 0.000 0.275 86 Q C -1.491 174.607 176.000 0.162 0.000 1.082 86 Q CA -1.242 54.663 55.803 0.169 0.000 0.849 86 Q CB 2.189 31.075 28.738 0.247 0.000 1.377 86 Q HN 0.574 nan 8.270 nan 0.000 0.452 87 A N 1.425 124.325 122.820 0.134 0.000 2.497 87 A HA 0.429 4.749 4.320 0.000 0.000 0.280 87 A C -0.430 177.104 177.584 -0.084 0.000 1.065 87 A CA -0.500 51.574 52.037 0.061 0.000 0.781 87 A CB 1.635 20.702 19.000 0.112 0.000 1.289 87 A HN 0.731 nan 8.150 nan 0.000 0.415 88 T N 1.103 115.610 114.554 -0.078 0.000 2.795 88 T HA 0.263 4.613 4.350 0.000 0.000 0.314 88 T C 1.229 175.836 174.700 -0.155 0.000 1.069 88 T CA 0.433 62.473 62.100 -0.099 0.000 1.071 88 T CB -0.011 68.838 68.868 -0.031 0.000 0.988 88 T HN 0.536 nan 8.240 nan 0.000 0.543 89 F N 1.394 121.141 119.950 -0.337 0.000 2.025 89 F HA -0.146 4.381 4.527 0.000 0.000 0.297 89 F C 2.634 178.300 175.800 -0.224 0.000 1.132 89 F CA 2.121 59.909 58.000 -0.353 0.000 1.191 89 F CB -0.149 38.729 39.000 -0.203 0.000 0.963 89 F HN 0.879 nan 8.300 nan 0.000 0.481 90 E N 0.186 120.307 120.200 -0.132 0.000 2.233 90 E HA -0.314 4.036 4.350 0.000 0.000 0.199 90 E C 1.914 178.405 176.600 -0.182 0.000 1.004 90 E CA 1.705 57.981 56.400 -0.208 0.000 0.819 90 E CB -0.213 29.429 29.700 -0.097 0.000 0.738 90 E HN 0.623 nan 8.360 nan 0.000 0.478 91 E N -0.658 119.458 120.200 -0.139 0.000 2.028 91 E HA -0.163 4.187 4.350 0.000 0.000 0.190 91 E C 2.186 178.709 176.600 -0.128 0.000 0.984 91 E CA 1.053 57.389 56.400 -0.108 0.000 0.800 91 E CB 0.028 29.684 29.700 -0.073 0.000 0.758 91 E HN 0.291 nan 8.360 nan 0.000 0.448 92 M N 0.382 119.878 119.600 -0.173 0.000 2.073 92 M HA -0.208 4.272 4.480 0.000 0.000 0.258 92 M C 2.405 178.619 176.300 -0.143 0.000 1.070 92 M CA 1.348 56.560 55.300 -0.146 0.000 1.103 92 M CB -1.075 31.419 32.600 -0.177 0.000 1.321 92 M HN 0.136 nan 8.290 nan 0.000 0.405 93 I N 0.887 121.313 120.570 -0.241 0.000 2.236 93 I HA -0.257 3.913 4.170 0.000 0.000 0.249 93 I C 2.629 178.664 176.117 -0.137 0.000 1.102 93 I CA 1.623 62.788 61.300 -0.225 0.000 1.365 93 I CB -0.933 36.856 38.000 -0.352 0.000 1.051 93 I HN 0.277 nan 8.210 nan 0.000 0.420 94 A N 0.494 123.240 122.820 -0.124 0.000 1.933 94 A HA -0.103 4.217 4.320 0.000 0.000 0.218 94 A C 1.043 178.595 177.584 -0.053 0.000 1.175 94 A CA 1.397 53.386 52.037 -0.079 0.000 0.628 94 A CB -0.423 18.536 19.000 -0.069 0.000 0.814 94 A HN 0.509 nan 8.150 nan 0.000 0.444 95 R N -2.667 117.804 120.500 -0.050 0.000 2.510 95 R HA 0.654 4.994 4.340 0.000 0.000 0.294 95 R C -0.466 175.821 176.300 -0.021 0.000 1.056 95 R CA -0.733 55.351 56.100 -0.027 0.000 0.918 95 R CB 0.601 30.891 30.300 -0.016 0.000 1.187 95 R HN 0.192 nan 8.270 nan 0.000 0.437 96 R N 1.699 122.193 120.500 -0.009 0.000 3.084 96 R HA -0.114 4.226 4.340 0.000 0.000 0.258 96 R C -1.907 174.395 176.300 0.004 0.000 0.914 96 R CA 0.204 56.306 56.100 0.003 0.000 0.646 96 R CB -0.928 29.377 30.300 0.008 0.000 1.330 96 R HN 0.558 nan 8.270 nan 0.000 0.465 97 P HA -0.119 nan 4.420 nan 0.000 0.219 97 P C 0.732 178.057 177.300 0.042 0.000 1.150 97 P CA 0.953 64.051 63.100 -0.003 0.000 0.814 97 P CB 0.248 31.926 31.700 -0.036 0.000 0.787 98 E N 0.246 120.466 120.200 0.033 0.000 2.136 98 E HA -0.263 4.087 4.350 0.000 0.000 0.208 98 E C 1.931 178.572 176.600 0.069 0.000 1.035 98 E CA 1.491 57.913 56.400 0.036 0.000 0.838 98 E CB -0.831 28.872 29.700 0.004 0.000 0.748 98 E HN 0.321 nan 8.360 nan 0.000 0.459 99 R N 0.403 120.950 120.500 0.079 0.000 2.133 99 R HA -0.158 4.182 4.340 0.000 0.000 0.247 99 R C 2.325 178.709 176.300 0.140 0.000 1.151 99 R CA 1.582 57.742 56.100 0.101 0.000 0.971 99 R CB -1.062 29.292 30.300 0.091 0.000 0.866 99 R HN 0.133 nan 8.270 nan 0.000 0.447 100 V N 1.823 121.856 119.914 0.198 0.000 2.527 100 V HA -0.251 3.869 4.120 0.000 0.000 0.255 100 V C 2.238 178.434 176.094 0.170 0.000 1.081 100 V CA 1.542 64.010 62.300 0.281 0.000 1.092 100 V CB -0.501 31.529 31.823 0.345 0.000 0.673 100 V HN 0.270 nan 8.190 nan 0.000 0.470 101 I N -0.590 120.054 120.570 0.123 0.000 2.512 101 I HA -0.018 4.152 4.170 0.000 0.000 0.247 101 I C 2.399 178.575 176.117 0.098 0.000 1.094 101 I CA 0.907 62.262 61.300 0.093 0.000 1.427 101 I CB -1.430 36.615 38.000 0.076 0.000 1.149 101 I HN 0.336 nan 8.210 nan 0.000 0.438 102 E N 1.668 121.954 120.200 0.143 0.000 2.033 102 E HA -0.239 4.111 4.350 0.000 0.000 0.199 102 E C 2.065 178.649 176.600 -0.027 0.000 1.011 102 E CA 1.945 58.491 56.400 0.243 0.000 0.815 102 E CB -0.435 29.479 29.700 0.357 0.000 0.755 102 E HN 0.594 nan 8.360 nan 0.000 0.451 103 I N -1.457 119.076 120.570 -0.062 0.000 3.083 103 I HA -0.046 4.124 4.170 0.000 0.000 0.273 103 I C 1.856 177.884 176.117 -0.149 0.000 1.297 103 I CA 1.195 62.398 61.300 -0.161 0.000 1.452 103 I CB 0.017 37.915 38.000 -0.171 0.000 1.078 103 I HN -0.062 nan 8.210 nan 0.000 0.484 104 A N 0.883 123.661 122.820 -0.071 0.000 2.014 104 A HA 0.196 4.516 4.320 0.000 0.000 0.210 104 A C 2.228 179.784 177.584 -0.047 0.000 1.188 104 A CA 1.060 53.062 52.037 -0.058 0.000 0.731 104 A CB -0.617 18.378 19.000 -0.007 0.000 0.858 104 A HN 0.407 nan 8.150 nan 0.000 0.464 105 V N -1.902 118.003 119.914 -0.016 0.000 2.685 105 V HA 0.046 4.166 4.120 0.000 0.000 0.244 105 V C 2.175 178.245 176.094 -0.040 0.000 1.054 105 V CA 1.913 64.220 62.300 0.012 0.000 1.076 105 V CB -0.794 31.092 31.823 0.105 0.000 0.725 105 V HN 0.323 nan 8.190 nan 0.000 0.467 106 K N 2.678 122.974 120.400 -0.175 0.000 2.063 106 K HA -0.015 4.305 4.320 0.000 0.000 0.208 106 K C 1.917 178.388 176.600 -0.215 0.000 1.048 106 K CA 2.090 58.152 56.287 -0.375 0.000 0.928 106 K CB -1.232 30.814 32.500 -0.756 0.000 0.713 106 K HN 0.527 nan 8.250 nan 0.000 0.442 107 G N -0.540 108.154 108.800 -0.176 0.000 2.848 107 G HA2 -0.046 3.914 3.960 0.000 0.000 0.208 107 G HA3 -0.046 3.914 3.960 0.000 0.000 0.208 107 G C 1.190 176.036 174.900 -0.090 0.000 1.152 107 G CA 0.224 45.245 45.100 -0.131 0.000 0.789 107 G HN 0.237 nan 8.290 nan 0.000 0.531 108 M N -0.471 119.084 119.600 -0.075 0.000 2.571 108 M HA 0.338 4.818 4.480 0.000 0.000 0.259 108 M C 0.429 176.707 176.300 -0.035 0.000 1.205 108 M CA 0.177 55.448 55.300 -0.048 0.000 1.138 108 M CB 0.296 32.874 32.600 -0.036 0.000 1.329 108 M HN 0.015 nan 8.290 nan 0.000 0.503 109 L N 2.363 123.565 121.223 -0.035 0.000 2.417 109 L HA 0.201 4.541 4.340 0.000 0.000 0.268 109 L C -1.822 175.033 176.870 -0.024 0.000 1.158 109 L CA -1.324 53.506 54.840 -0.017 0.000 0.819 109 L CB 0.095 42.159 42.059 0.009 0.000 1.112 109 L HN 0.005 nan 8.230 nan 0.000 0.458 110 P HA 0.345 nan 4.420 nan 0.000 0.280 110 P C -1.019 176.276 177.300 -0.008 0.000 1.272 110 P CA -0.607 62.485 63.100 -0.012 0.000 0.819 110 P CB 1.328 33.024 31.700 -0.006 0.000 1.122 111 K N -1.322 119.073 120.400 -0.008 0.000 1.800 111 K HA -0.171 4.149 4.320 0.000 0.000 0.567 111 K C 1.064 177.661 176.600 -0.006 0.000 1.766 111 K CA 1.113 57.398 56.287 -0.003 0.000 0.996 111 K CB -2.057 30.447 32.500 0.007 0.000 1.627 111 K HN 0.708 nan 8.250 nan 0.000 0.691 112 G N -0.583 108.217 108.800 0.001 0.000 2.621 112 G HA2 0.142 4.102 3.960 0.000 0.000 0.209 112 G HA3 0.142 4.102 3.960 0.000 0.000 0.209 112 G C -1.607 173.302 174.900 0.016 0.000 1.379 112 G CA 0.451 45.553 45.100 0.003 0.000 0.766 112 G HN 0.495 nan 8.290 nan 0.000 0.599 113 P HA -0.061 nan 4.420 nan 0.000 0.216 113 P C 1.912 179.229 177.300 0.028 0.000 1.150 113 P CA 0.843 63.957 63.100 0.024 0.000 0.843 113 P CB 0.198 31.910 31.700 0.020 0.000 0.787 114 L N -0.354 120.884 121.223 0.024 0.000 2.127 114 L HA 0.175 4.515 4.340 0.000 0.000 0.203 114 L C 2.701 179.586 176.870 0.026 0.000 1.080 114 L CA 1.935 56.788 54.840 0.023 0.000 0.768 114 L CB -1.426 40.645 42.059 0.021 0.000 0.924 114 L HN -0.061 nan 8.230 nan 0.000 0.444 115 G N -0.849 107.967 108.800 0.026 0.000 2.453 115 G HA2 -0.357 3.603 3.960 0.000 0.000 0.215 115 G HA3 -0.357 3.603 3.960 0.000 0.000 0.215 115 G C 1.684 176.632 174.900 0.079 0.000 1.201 115 G CA 0.878 45.999 45.100 0.036 0.000 0.784 115 G HN 0.296 nan 8.290 nan 0.000 0.545 116 R N 1.074 121.617 120.500 0.073 0.000 2.133 116 R HA -0.062 4.278 4.340 0.000 0.000 0.247 116 R C 2.589 178.981 176.300 0.154 0.000 1.151 116 R CA 2.034 58.211 56.100 0.127 0.000 0.971 116 R CB -0.638 29.710 30.300 0.081 0.000 0.866 116 R HN 0.302 nan 8.270 nan 0.000 0.447 117 A N -0.541 122.328 122.820 0.082 0.000 1.970 117 A HA 0.018 4.338 4.320 0.000 0.000 0.216 117 A C 2.100 179.691 177.584 0.011 0.000 1.170 117 A CA 1.208 53.273 52.037 0.046 0.000 0.645 117 A CB -0.229 18.788 19.000 0.028 0.000 0.816 117 A HN 0.382 nan 8.150 nan 0.000 0.447 118 M N -1.815 117.799 119.600 0.023 0.000 2.419 118 M HA 0.056 4.536 4.480 0.000 0.000 0.264 118 M C 1.928 178.229 176.300 0.001 0.000 1.082 118 M CA 1.097 56.385 55.300 -0.021 0.000 1.119 118 M CB -0.220 32.376 32.600 -0.007 0.000 1.398 118 M HN 0.631 nan 8.290 nan 0.000 0.453 119 F N 1.892 121.804 119.950 -0.063 0.000 2.179 119 F HA -0.080 4.447 4.527 0.000 0.000 0.292 119 F C 2.457 178.226 175.800 -0.051 0.000 1.089 119 F CA 1.084 59.050 58.000 -0.058 0.000 1.295 119 F CB -0.177 38.798 39.000 -0.042 0.000 1.041 119 F HN -0.011 nan 8.300 nan 0.000 0.487 120 R N 1.016 121.286 120.500 -0.384 0.000 2.303 120 R HA -0.139 4.202 4.340 0.000 0.000 0.225 120 R C 1.521 177.634 176.300 -0.310 0.000 1.114 120 R CA 1.433 57.270 56.100 -0.439 0.000 1.007 120 R CB -0.834 29.400 30.300 -0.110 0.000 0.861 120 R HN 0.359 nan 8.270 nan 0.000 0.471 121 K N 1.000 121.232 120.400 -0.280 0.000 2.076 121 K HA 0.029 4.349 4.320 0.000 0.000 0.204 121 K C 1.169 177.634 176.600 -0.225 0.000 1.051 121 K CA 0.385 56.523 56.287 -0.247 0.000 0.949 121 K CB -0.090 32.142 32.500 -0.447 0.000 0.726 121 K HN 0.186 nan 8.250 nan 0.000 0.443 122 L N 1.892 122.941 121.223 -0.290 0.000 2.397 122 L HA 0.098 4.438 4.340 0.000 0.000 0.271 122 L C -0.193 176.527 176.870 -0.250 0.000 1.148 122 L CA -0.247 54.463 54.840 -0.217 0.000 0.825 122 L CB 0.665 42.626 42.059 -0.164 0.000 1.117 122 L HN -0.136 nan 8.230 nan 0.000 0.456 123 K N 2.394 122.697 120.400 -0.162 0.000 2.450 123 K HA 0.640 4.960 4.320 0.000 0.000 0.248 123 K C 0.160 176.584 176.600 -0.294 0.000 1.056 123 K CA 0.092 56.203 56.287 -0.292 0.000 0.974 123 K CB 1.552 33.871 32.500 -0.302 0.000 1.334 123 K HN 0.504 nan 8.250 nan 0.000 0.516 124 V N -4.638 114.953 119.914 -0.539 0.000 5.044 124 V HA 0.435 4.555 4.120 0.000 0.000 0.132 124 V C -0.889 175.094 176.094 -0.186 0.000 1.180 124 V CA -0.544 61.592 62.300 -0.274 0.000 1.156 124 V CB -0.822 30.902 31.823 -0.166 0.000 1.523 124 V HN 0.603 nan 8.190 nan 0.000 0.618 125 Y N -0.467 119.832 120.300 -0.002 0.000 2.512 125 Y HA 0.049 4.599 4.550 0.000 0.000 0.020 125 Y C 1.277 177.183 175.900 0.010 0.000 1.708 125 Y CA -0.091 58.012 58.100 0.005 0.000 1.416 125 Y CB -1.738 36.724 38.460 0.002 0.000 2.061 125 Y HN 0.689 nan 8.280 nan 0.000 0.255 126 A N 1.080 124.017 122.820 0.195 0.000 1.873 126 A HA 0.421 4.741 4.320 0.000 0.000 0.215 126 A C 1.213 178.848 177.584 0.086 0.000 1.186 126 A CA 2.022 54.120 52.037 0.103 0.000 0.616 126 A CB -0.632 18.416 19.000 0.079 0.000 0.823 126 A HN 2.230 nan 8.150 nan 0.000 0.442 127 G N -2.570 106.289 108.800 0.098 0.000 2.341 127 G HA2 0.412 4.372 3.960 0.000 0.000 0.300 127 G HA3 0.412 4.372 3.960 0.000 0.000 0.300 127 G C -0.318 174.609 174.900 0.045 0.000 1.706 127 G CA -0.024 45.114 45.100 0.064 0.000 0.916 127 G HN 0.457 nan 8.290 nan 0.000 0.716 128 N N -0.508 118.212 118.700 0.032 0.000 1.959 128 N HA -0.210 4.530 4.740 0.000 0.000 0.183 128 N C 0.765 176.296 175.510 0.035 0.000 0.716 128 N CA 2.048 55.113 53.050 0.024 0.000 1.328 128 N CB -1.324 37.178 38.487 0.024 0.000 1.468 128 N HN 1.249 nan 8.380 nan 0.000 0.416 129 E N 4.632 124.857 120.200 0.043 0.000 2.485 129 E HA 0.205 4.555 4.350 0.000 0.000 0.266 129 E C 0.522 177.138 176.600 0.026 0.000 1.137 129 E CA 0.789 57.224 56.400 0.059 0.000 1.010 129 E CB -0.101 29.598 29.700 -0.002 0.000 0.986 129 E HN 0.678 nan 8.360 nan 0.000 0.460 130 H N -0.508 118.398 119.070 -0.272 0.000 3.159 130 H HA 0.166 4.722 4.556 0.000 0.000 0.313 130 H C -1.386 173.793 175.328 -0.248 0.000 1.071 130 H CA -1.038 54.689 56.048 -0.536 0.000 1.451 130 H CB -0.275 28.991 29.762 -0.826 0.000 2.075 130 H HN 0.489 nan 8.280 nan 0.000 0.443 131 N N 3.120 121.697 118.700 -0.206 0.000 3.117 131 N HA -0.010 4.730 4.740 0.000 0.000 0.323 131 N C -0.384 175.184 175.510 0.097 0.000 1.245 131 N CA 0.181 53.186 53.050 -0.075 0.000 1.191 131 N CB -0.486 38.010 38.487 0.015 0.000 1.451 131 N HN 0.606 nan 8.380 nan 0.000 0.555 132 H N -1.148 117.667 119.070 -0.425 0.000 3.297 132 H HA 0.309 4.865 4.556 0.000 0.000 0.254 132 H C 1.432 176.550 175.328 -0.351 0.000 1.192 132 H CA -0.222 55.669 56.048 -0.263 0.000 1.058 132 H CB 0.403 30.188 29.762 0.037 0.000 1.777 132 H HN 0.364 nan 8.280 nan 0.000 0.696 133 A N 1.031 123.622 122.820 -0.381 0.000 2.032 133 A HA -0.120 4.200 4.320 0.000 0.000 0.221 133 A C 2.369 179.822 177.584 -0.218 0.000 1.165 133 A CA 1.529 53.406 52.037 -0.267 0.000 0.645 133 A CB -0.768 18.080 19.000 -0.254 0.000 0.807 133 A HN 0.412 nan 8.150 nan 0.000 0.453 134 A N -1.563 121.109 122.820 -0.246 0.000 2.285 134 A HA -0.118 4.202 4.320 0.000 0.000 0.214 134 A C 1.839 179.241 177.584 -0.303 0.000 1.188 134 A CA 1.839 53.731 52.037 -0.242 0.000 0.707 134 A CB -0.279 18.575 19.000 -0.243 0.000 0.771 134 A HN 0.539 nan 8.150 nan 0.000 0.488 135 Q N -1.627 117.940 119.800 -0.390 0.000 2.350 135 Q HA 0.157 4.497 4.340 0.000 0.000 0.225 135 Q C -0.068 175.719 176.000 -0.356 0.000 0.878 135 Q CA 0.525 55.993 55.803 -0.560 0.000 0.935 135 Q CB 0.200 28.224 28.738 -1.190 0.000 1.099 135 Q HN 0.749 nan 8.270 nan 0.000 0.527 136 Q N -0.345 119.333 119.800 -0.205 0.000 2.452 136 Q HA -0.181 4.159 4.340 0.000 0.000 0.318 136 Q C -2.226 173.744 176.000 -0.050 0.000 1.386 136 Q CA 0.261 56.006 55.803 -0.096 0.000 0.872 136 Q CB -2.111 26.572 28.738 -0.091 0.000 1.151 136 Q HN 0.203 nan 8.270 nan 0.000 0.417 137 P HA -0.042 nan 4.420 nan 0.000 0.271 137 P C -0.239 177.100 177.300 0.065 0.000 1.226 137 P CA -0.104 63.058 63.100 0.103 0.000 0.765 137 P CB 0.656 32.532 31.700 0.294 0.000 0.835 138 Q N 2.416 122.212 119.800 -0.006 0.000 2.364 138 Q HA 0.242 4.582 4.340 0.000 0.000 0.267 138 Q C 0.070 176.135 176.000 0.108 0.000 0.999 138 Q CA -0.912 54.904 55.803 0.022 0.000 0.886 138 Q CB 0.380 29.108 28.738 -0.017 0.000 1.243 138 Q HN 0.317 nan 8.270 nan 0.000 0.415 139 V N 1.660 121.640 119.914 0.109 0.000 3.139 139 V HA 0.347 4.467 4.120 0.000 0.000 0.307 139 V C -0.109 176.091 176.094 0.177 0.000 1.095 139 V CA -0.497 61.879 62.300 0.127 0.000 1.160 139 V CB 0.414 32.285 31.823 0.080 0.000 1.003 139 V HN 0.832 nan 8.190 nan 0.000 0.489 140 L N 1.950 123.265 121.223 0.154 0.000 2.482 140 L HA 0.542 4.882 4.340 0.000 0.000 0.263 140 L C -1.605 175.291 176.870 0.043 0.000 0.957 140 L CA -0.528 54.383 54.840 0.118 0.000 0.836 140 L CB 2.194 44.324 42.059 0.119 0.000 1.324 140 L HN 0.988 nan 8.230 nan 0.000 0.406 141 D N 5.825 126.237 120.400 0.019 0.000 2.412 141 D HA 0.596 5.236 4.640 0.000 0.000 0.224 141 D C 0.399 176.685 176.300 -0.022 0.000 1.093 141 D CA 0.062 54.064 54.000 0.003 0.000 0.850 141 D CB 0.571 41.377 40.800 0.010 0.000 1.046 141 D HN 0.447 nan 8.370 nan 0.000 0.507 142 I N 0.000 120.553 120.570 -0.029 0.000 2.984 142 I HA 0.000 4.170 4.170 0.000 0.000 0.288 142 I CA 0.000 61.273 61.300 -0.045 0.000 1.566 142 I CB 0.000 37.981 38.000 -0.032 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494