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 2qov_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 1.892 122.330 120.400 0.064 0.000 2.938 2 K HA 0.228 4.548 4.320 0.000 0.000 0.222 2 K C -0.810 175.855 176.600 0.109 0.000 1.423 2 K CA 0.055 56.384 56.287 0.070 0.000 0.796 2 K CB -0.298 32.227 32.500 0.041 0.000 1.293 2 K HN 0.443 nan 8.250 nan 0.000 0.501 3 T N -0.690 113.968 114.554 0.173 0.000 2.779 3 T HA -0.045 4.305 4.350 0.000 0.000 0.348 3 T C 0.651 175.514 174.700 0.271 0.000 1.090 3 T CA -0.360 61.922 62.100 0.303 0.000 1.111 3 T CB 0.352 69.476 68.868 0.428 0.000 1.026 3 T HN 0.323 nan 8.240 nan 0.000 0.547 4 F N 0.820 120.844 119.950 0.122 0.000 2.724 4 F HA 0.209 4.736 4.527 0.000 0.000 0.313 4 F C 1.217 176.547 175.800 -0.783 0.000 1.177 4 F CA 1.517 59.343 58.000 -0.290 0.000 1.352 4 F CB 0.248 39.110 39.000 -0.230 0.000 1.074 4 F HN 0.884 nan 8.300 nan 0.000 0.629 5 T N 2.990 116.425 114.554 -1.866 0.000 3.917 5 T HA 0.412 4.762 4.350 0.000 0.000 0.205 5 T C -0.879 173.045 174.700 -1.293 0.000 0.545 5 T CA -0.217 61.113 62.100 -1.284 0.000 0.920 5 T CB -1.114 67.429 68.868 -0.541 0.000 1.300 5 T HN 1.098 nan 8.240 nan 0.000 0.505 6 A N 4.943 126.935 122.820 -1.381 0.000 2.598 6 A HA 0.452 4.772 4.320 0.000 0.000 0.239 6 A C 0.500 177.904 177.584 -0.299 0.000 1.032 6 A CA 0.361 52.055 52.037 -0.571 0.000 0.760 6 A CB 0.215 19.180 19.000 -0.059 0.000 0.946 6 A HN 0.642 nan 8.150 nan 0.000 0.512 7 K N 3.404 123.705 120.400 -0.164 0.000 2.172 7 K HA 0.316 4.636 4.320 0.000 0.000 0.276 7 K C -2.518 174.063 176.600 -0.031 0.000 1.013 7 K CA -2.290 53.945 56.287 -0.086 0.000 0.913 7 K CB 0.582 33.046 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 0.147 177.458 177.300 0.018 0.000 1.162 8 P CA 1.124 64.227 63.100 0.005 0.000 0.759 8 P CB 0.361 32.068 31.700 0.011 0.000 0.813 9 E N -2.164 118.045 120.200 0.015 0.000 2.244 9 E HA -0.011 4.339 4.350 0.000 0.000 0.196 9 E C 1.238 177.859 176.600 0.035 0.000 0.939 9 E CA 0.876 57.291 56.400 0.025 0.000 0.884 9 E CB -0.814 28.896 29.700 0.018 0.000 0.850 9 E HN 0.181 nan 8.360 nan 0.000 0.481 10 T N -0.726 113.850 114.554 0.036 0.000 3.327 10 T HA 0.319 4.669 4.350 0.000 0.000 0.241 10 T C 0.089 174.828 174.700 0.065 0.000 0.907 10 T CA -0.442 61.690 62.100 0.054 0.000 0.931 10 T CB -0.653 68.255 68.868 0.067 0.000 1.112 10 T HN -0.232 nan 8.240 nan 0.000 0.589 11 V N 2.870 122.820 119.914 0.060 0.000 2.439 11 V HA 0.355 4.475 4.120 0.000 0.000 0.282 11 V C 1.296 177.440 176.094 0.082 0.000 1.039 11 V CA -0.986 61.353 62.300 0.064 0.000 0.913 11 V CB 1.513 33.368 31.823 0.052 0.000 0.983 11 V HN 0.452 nan 8.190 nan 0.000 0.460 12 K N 3.922 124.372 120.400 0.084 0.000 2.168 12 K HA 0.157 4.477 4.320 0.000 0.000 0.201 12 K C 1.060 177.746 176.600 0.144 0.000 1.049 12 K CA 0.116 56.465 56.287 0.103 0.000 0.974 12 K CB 0.101 32.653 32.500 0.087 0.000 0.792 12 K HN 0.569 nan 8.250 nan 0.000 0.463 13 R N 0.399 120.973 120.500 0.124 0.000 1.195 13 R HA -0.185 4.155 4.340 0.000 0.000 0.014 13 R C -0.703 175.708 176.300 0.185 0.000 0.961 13 R CA 1.982 58.164 56.100 0.137 0.000 1.984 13 R CB -2.281 28.193 30.300 0.290 0.000 0.125 13 R HN 0.521 nan 8.270 nan 0.000 0.732 14 D N -2.219 118.311 120.400 0.217 0.000 10.707 14 D HA -0.142 4.498 4.640 0.000 0.000 0.329 14 D C -0.792 175.582 176.300 0.122 0.000 3.123 14 D CA 1.576 55.681 54.000 0.176 0.000 2.734 14 D CB -0.571 40.342 40.800 0.189 0.000 1.209 14 D HN 0.267 nan 8.370 nan 0.000 0.938 15 W N 1.250 122.502 121.300 -0.080 0.000 2.578 15 W HA 0.687 5.347 4.660 0.000 0.000 0.346 15 W C 0.094 176.401 176.519 -0.353 0.000 1.075 15 W CA -0.213 57.120 57.345 -0.020 0.000 1.233 15 W CB 0.979 30.432 29.460 -0.011 0.000 1.358 15 W HN 0.301 nan 8.180 nan 0.000 0.574 16 Y N -0.095 120.410 120.300 0.341 0.000 2.689 16 Y HA 0.718 5.268 4.550 0.000 0.000 0.333 16 Y C -0.645 175.369 175.900 0.190 0.000 1.190 16 Y CA -1.463 56.759 58.100 0.204 0.000 1.063 16 Y CB 1.558 40.079 38.460 0.102 0.000 1.294 16 Y HN -0.016 nan 8.280 nan 0.000 0.466 17 V N 1.462 121.548 119.914 0.287 0.000 2.817 17 V HA 0.757 4.877 4.120 0.000 0.000 0.303 17 V C -1.415 174.736 176.094 0.094 0.000 1.151 17 V CA -0.731 61.653 62.300 0.140 0.000 0.929 17 V CB 1.910 33.768 31.823 0.059 0.000 1.030 17 V HN 0.590 nan 8.190 nan 0.000 0.427 18 V N 2.808 122.752 119.914 0.050 0.000 3.177 18 V HA 0.665 4.785 4.120 0.000 0.000 0.287 18 V C -2.272 173.835 176.094 0.021 0.000 1.465 18 V CA -0.296 62.023 62.300 0.032 0.000 1.020 18 V CB 2.559 34.399 31.823 0.027 0.000 1.152 18 V HN 1.034 nan 8.190 nan 0.000 0.448 19 D N 3.900 124.310 120.400 0.018 0.000 2.375 19 D HA 0.697 5.337 4.640 0.000 0.000 0.247 19 D C 0.124 176.437 176.300 0.022 0.000 1.061 19 D CA 0.184 54.196 54.000 0.021 0.000 0.834 19 D CB 2.204 43.015 40.800 0.018 0.000 1.247 19 D HN 0.936 nan 8.370 nan 0.000 0.489 20 A N 3.382 126.219 122.820 0.027 0.000 3.077 20 A HA 0.283 4.603 4.320 0.000 0.000 0.255 20 A C 1.075 178.678 177.584 0.032 0.000 1.728 20 A CA -0.070 51.984 52.037 0.029 0.000 1.383 20 A CB -0.735 18.288 19.000 0.038 0.000 1.097 20 A HN 0.632 nan 8.150 nan 0.000 0.634 21 T N -0.412 114.157 114.554 0.025 0.000 2.818 21 T HA 0.073 4.423 4.350 0.000 0.000 0.246 21 T C 1.683 176.397 174.700 0.023 0.000 1.036 21 T CA 1.050 63.164 62.100 0.023 0.000 1.160 21 T CB -0.281 68.597 68.868 0.018 0.000 0.869 21 T HN 0.532 nan 8.240 nan 0.000 0.419 22 G N 2.647 111.458 108.800 0.019 0.000 3.440 22 G HA2 0.235 4.195 3.960 0.000 0.000 0.263 22 G HA3 0.235 4.195 3.960 0.000 0.000 0.263 22 G C 0.014 174.925 174.900 0.018 0.000 1.236 22 G CA -0.395 44.716 45.100 0.018 0.000 0.927 22 G HN 0.152 nan 8.290 nan 0.000 0.530 23 K N 0.283 120.697 120.400 0.023 0.000 2.123 23 K HA 0.305 4.625 4.320 0.000 0.000 0.259 23 K C 1.109 177.726 176.600 0.029 0.000 0.960 23 K CA -0.589 55.710 56.287 0.021 0.000 0.872 23 K CB 1.374 33.885 32.500 0.018 0.000 1.079 23 K HN 0.085 nan 8.250 nan 0.000 0.440 24 T N -0.683 113.884 114.554 0.021 0.000 3.284 24 T HA 0.029 4.379 4.350 0.000 0.000 0.252 24 T C 0.910 175.624 174.700 0.024 0.000 1.144 24 T CA -0.536 61.578 62.100 0.023 0.000 1.021 24 T CB -0.438 68.436 68.868 0.010 0.000 0.984 24 T HN 0.499 nan 8.240 nan 0.000 0.545 25 L N -0.116 121.127 121.223 0.032 0.000 0.590 25 L HA -0.217 4.123 4.340 0.000 0.000 0.356 25 L C 1.118 177.990 176.870 0.004 0.000 1.004 25 L CA 1.603 56.464 54.840 0.034 0.000 1.223 25 L CB -1.395 40.699 42.059 0.058 0.000 0.012 25 L HN 0.800 nan 8.230 nan 0.000 0.094 26 G N 3.846 112.646 108.800 -0.000 0.000 4.861 26 G HA2 -0.457 3.503 3.960 0.000 0.000 0.226 26 G HA3 -0.457 3.503 3.960 0.000 0.000 0.226 26 G C 1.155 176.045 174.900 -0.017 0.000 1.350 26 G CA 0.988 46.077 45.100 -0.017 0.000 1.018 26 G HN 0.912 nan 8.290 nan 0.000 0.712 27 R N 1.156 121.647 120.500 -0.016 0.000 2.261 27 R HA -0.042 4.298 4.340 0.000 0.000 0.236 27 R C 2.746 179.034 176.300 -0.019 0.000 1.141 27 R CA 1.756 57.846 56.100 -0.017 0.000 1.001 27 R CB -0.418 29.874 30.300 -0.013 0.000 0.866 27 R HN 0.760 nan 8.270 nan 0.000 0.468 28 L N -3.414 117.801 121.223 -0.014 0.000 2.200 28 L HA 0.311 4.651 4.340 0.000 0.000 0.200 28 L C 2.404 179.259 176.870 -0.025 0.000 1.072 28 L CA 1.074 55.902 54.840 -0.019 0.000 0.787 28 L CB -0.644 41.411 42.059 -0.007 0.000 0.957 28 L HN -0.098 nan 8.230 nan 0.000 0.459 29 A N 1.800 124.611 122.820 -0.015 0.000 1.903 29 A HA -0.286 4.034 4.320 0.000 0.000 0.219 29 A C 2.440 180.008 177.584 -0.026 0.000 1.191 29 A CA 3.443 55.471 52.037 -0.015 0.000 0.638 29 A CB -1.678 17.316 19.000 -0.009 0.000 0.823 29 A HN 0.733 nan 8.150 nan 0.000 0.451 30 T N -1.822 112.715 114.554 -0.029 0.000 2.592 30 T HA -0.284 4.066 4.350 0.000 0.000 0.267 30 T C 1.670 176.343 174.700 -0.044 0.000 1.060 30 T CA 1.890 63.971 62.100 -0.032 0.000 1.167 30 T CB -0.524 68.326 68.868 -0.030 0.000 0.863 30 T HN 0.414 nan 8.240 nan 0.000 0.431 31 E N 1.040 121.207 120.200 -0.056 0.000 2.077 31 E HA 0.066 4.416 4.350 0.000 0.000 0.193 31 E C 2.151 178.685 176.600 -0.110 0.000 0.989 31 E CA 0.671 57.018 56.400 -0.089 0.000 0.800 31 E CB -0.673 28.970 29.700 -0.095 0.000 0.746 31 E HN 0.571 nan 8.360 nan 0.000 0.452 32 L N -0.210 120.964 121.223 -0.082 0.000 1.933 32 L HA -0.282 4.058 4.340 0.000 0.000 0.220 32 L C 2.432 179.259 176.870 -0.071 0.000 1.078 32 L CA 1.571 56.364 54.840 -0.079 0.000 0.773 32 L CB -0.815 41.220 42.059 -0.040 0.000 0.890 32 L HN 0.187 nan 8.230 nan 0.000 0.434 33 A N -0.172 122.624 122.820 -0.039 0.000 1.927 33 A HA -0.324 3.996 4.320 0.000 0.000 0.220 33 A C 2.373 179.939 177.584 -0.030 0.000 1.185 33 A CA 2.327 54.350 52.037 -0.024 0.000 0.639 33 A CB -0.844 18.149 19.000 -0.012 0.000 0.820 33 A HN 0.454 nan 8.150 nan 0.000 0.451 34 R N -0.910 119.567 120.500 -0.038 0.000 2.112 34 R HA -0.266 4.074 4.340 0.000 0.000 0.242 34 R C 2.344 178.648 176.300 0.007 0.000 1.137 34 R CA 2.248 58.336 56.100 -0.020 0.000 0.944 34 R CB -0.263 30.011 30.300 -0.044 0.000 0.857 34 R HN 0.409 nan 8.270 nan 0.000 0.435 35 R N 0.137 120.588 120.500 -0.083 0.000 2.073 35 R HA -0.026 4.314 4.340 0.000 0.000 0.234 35 R C 2.093 178.388 176.300 -0.008 0.000 1.134 35 R CA 1.020 57.071 56.100 -0.082 0.000 0.952 35 R CB -0.532 29.604 30.300 -0.273 0.000 0.850 35 R HN 0.228 nan 8.270 nan 0.000 0.433 36 L N 0.346 121.533 121.223 -0.059 0.000 2.551 36 L HA -0.106 4.234 4.340 0.000 0.000 0.230 36 L C 1.476 178.313 176.870 -0.055 0.000 1.163 36 L CA 1.550 56.341 54.840 -0.082 0.000 0.826 36 L CB -0.580 41.440 42.059 -0.066 0.000 0.943 36 L HN 0.232 nan 8.230 nan 0.000 0.452 37 R N -1.348 119.144 120.500 -0.012 0.000 2.535 37 R HA 0.189 4.529 4.340 0.000 0.000 0.323 37 R C 1.261 177.569 176.300 0.013 0.000 0.979 37 R CA 0.558 56.654 56.100 -0.006 0.000 1.120 37 R CB 0.438 30.738 30.300 0.000 0.000 1.306 37 R HN 0.262 nan 8.270 nan 0.000 0.540 38 G N 2.233 111.064 108.800 0.052 0.000 2.225 38 G HA2 -0.438 3.522 3.960 0.000 0.000 0.272 38 G HA3 -0.438 3.522 3.960 0.000 0.000 0.272 38 G C 0.852 175.746 174.900 -0.011 0.000 0.996 38 G CA 1.276 46.382 45.100 0.010 0.000 0.710 38 G HN 0.386 nan 8.290 nan 0.000 0.522 39 K N 0.839 121.289 120.400 0.083 0.000 2.144 39 K HA -0.251 4.069 4.320 0.000 0.000 0.209 39 K C 2.086 178.723 176.600 0.063 0.000 1.047 39 K CA 2.796 59.118 56.287 0.060 0.000 0.927 39 K CB -0.549 31.988 32.500 0.061 0.000 0.716 39 K HN 0.908 nan 8.250 nan 0.000 0.454 40 H N -1.490 117.567 119.070 -0.023 0.000 2.363 40 H HA 0.118 4.674 4.556 0.000 0.000 0.301 40 H C 0.961 176.287 175.328 -0.004 0.000 1.074 40 H CA 0.526 56.562 56.048 -0.020 0.000 1.354 40 H CB -0.082 29.657 29.762 -0.039 0.000 1.397 40 H HN 0.036 nan 8.280 nan 0.000 0.516 41 K N 0.773 120.750 120.400 -0.705 0.000 2.943 41 K HA 0.223 4.543 4.320 0.000 0.000 0.332 41 K C 0.650 177.152 176.600 -0.162 0.000 1.060 41 K CA 0.249 56.282 56.287 -0.424 0.000 1.052 41 K CB -0.069 32.183 32.500 -0.414 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 -0.100 0.000 3.264 42 A HA 0.025 4.345 4.320 0.000 0.000 0.299 42 A C 0.981 178.604 177.584 0.066 0.000 1.272 42 A CA -0.233 51.792 52.037 -0.021 0.000 1.030 42 A CB -0.327 18.631 19.000 -0.070 0.000 1.102 42 A HN 0.660 nan 8.150 nan 0.000 0.615 43 E N 0.269 120.485 120.200 0.026 0.000 2.401 43 E HA -0.248 4.102 4.350 0.000 0.000 0.204 43 E C 0.019 176.707 176.600 0.147 0.000 1.036 43 E CA 0.466 56.896 56.400 0.049 0.000 0.856 43 E CB -0.231 29.477 29.700 0.013 0.000 0.770 43 E HN 0.769 nan 8.360 nan 0.000 0.527 44 Y N 0.937 121.272 120.300 0.058 0.000 2.695 44 Y HA -0.148 4.402 4.550 0.000 0.000 0.377 44 Y C -0.132 175.795 175.900 0.045 0.000 1.373 44 Y CA 1.082 59.241 58.100 0.099 0.000 1.924 44 Y CB -0.384 38.214 38.460 0.229 0.000 1.509 44 Y HN -0.040 nan 8.280 nan 0.000 0.423 45 T N 4.927 119.536 114.554 0.093 0.000 5.087 45 T HA 0.053 4.403 4.350 0.000 0.000 0.147 45 T C -2.093 172.357 174.700 -0.417 0.000 0.560 45 T CA -0.361 61.528 62.100 -0.351 0.000 0.606 45 T CB -0.503 68.172 68.868 -0.322 0.000 0.800 45 T HN 0.381 nan 8.240 nan 0.000 0.321 46 P HA -0.166 nan 4.420 nan 0.000 0.217 46 P C 0.914 178.127 177.300 -0.144 0.000 1.158 46 P CA 1.854 64.875 63.100 -0.131 0.000 0.887 46 P CB -0.234 31.459 31.700 -0.012 0.000 0.792 47 H N -3.014 116.063 119.070 0.011 0.000 2.573 47 H HA 0.280 4.836 4.556 0.000 0.000 0.279 47 H C -0.105 175.214 175.328 -0.016 0.000 1.066 47 H CA -0.342 55.703 56.048 -0.005 0.000 1.179 47 H CB -1.086 28.669 29.762 -0.011 0.000 1.303 47 H HN -0.057 nan 8.280 nan 0.000 0.626 48 V N 0.008 119.851 119.914 -0.118 0.000 3.049 48 V HA 0.069 4.189 4.120 0.000 0.000 0.309 48 V C -0.651 175.407 176.094 -0.061 0.000 1.148 48 V CA -1.265 60.996 62.300 -0.065 0.000 0.990 48 V CB 2.380 34.145 31.823 -0.098 0.000 1.039 48 V HN 0.222 nan 8.190 nan 0.000 0.430 49 D N 1.739 122.116 120.400 -0.038 0.000 2.470 49 D HA 0.181 4.821 4.640 0.000 0.000 0.226 49 D C 1.126 177.396 176.300 -0.050 0.000 1.196 49 D CA 0.104 54.075 54.000 -0.048 0.000 0.979 49 D CB 0.666 41.434 40.800 -0.053 0.000 1.059 49 D HN 0.654 nan 8.370 nan 0.000 0.515 50 T N 0.483 115.008 114.554 -0.047 0.000 3.129 50 T HA 0.249 4.599 4.350 0.000 0.000 0.251 50 T C 1.264 175.939 174.700 -0.041 0.000 1.117 50 T CA -0.273 61.806 62.100 -0.034 0.000 1.034 50 T CB 0.171 69.025 68.868 -0.024 0.000 0.968 50 T HN 0.333 nan 8.240 nan 0.000 0.526 51 G N 1.212 109.974 108.800 -0.062 0.000 2.712 51 G HA2 0.329 4.289 3.960 0.000 0.000 0.258 51 G HA3 0.329 4.289 3.960 0.000 0.000 0.258 51 G C -0.364 174.483 174.900 -0.088 0.000 1.241 51 G CA -0.387 44.673 45.100 -0.067 0.000 0.923 51 G HN 0.166 nan 8.290 nan 0.000 0.548 52 D N -1.759 118.598 120.400 -0.072 0.000 2.509 52 D HA 0.395 5.035 4.640 0.000 0.000 0.275 52 D C -0.955 175.136 176.300 -0.349 0.000 1.189 52 D CA -0.004 53.974 54.000 -0.036 0.000 1.098 52 D CB 0.404 41.333 40.800 0.216 0.000 1.177 52 D HN 0.241 nan 8.370 nan 0.000 0.599 53 Y N 0.124 120.295 120.300 -0.215 0.000 2.592 53 Y HA 0.324 4.874 4.550 0.000 0.000 0.354 53 Y C -0.639 175.093 175.900 -0.281 0.000 1.063 53 Y CA -0.829 56.899 58.100 -0.620 0.000 1.205 53 Y CB 0.629 38.050 38.460 -1.732 0.000 1.106 53 Y HN 0.131 nan 8.280 nan 0.000 0.649 54 I N 3.466 124.039 120.570 0.004 0.000 2.498 54 I HA 0.760 4.930 4.170 0.000 0.000 0.301 54 I C -0.680 175.490 176.117 0.089 0.000 0.984 54 I CA -0.779 60.592 61.300 0.118 0.000 1.204 54 I CB 1.048 39.061 38.000 0.023 0.000 1.362 54 I HN 0.314 nan 8.210 nan 0.000 0.471 55 I N 5.230 125.891 120.570 0.151 0.000 2.619 55 I HA 0.712 4.882 4.170 0.000 0.000 0.292 55 I C -0.921 175.250 176.117 0.090 0.000 1.100 55 I CA -0.949 60.430 61.300 0.132 0.000 1.043 55 I CB 1.704 39.867 38.000 0.272 0.000 1.239 55 I HN 0.448 nan 8.210 nan 0.000 0.420 56 V N 4.985 124.933 119.914 0.057 0.000 3.369 56 V HA 0.473 4.593 4.120 0.000 0.000 0.309 56 V C 0.374 176.530 176.094 0.104 0.000 1.069 56 V CA -0.291 62.041 62.300 0.052 0.000 1.042 56 V CB 1.475 33.314 31.823 0.027 0.000 1.192 56 V HN 0.771 nan 8.190 nan 0.000 0.447 57 L N -0.492 120.778 121.223 0.078 0.000 2.801 57 L HA 0.430 4.770 4.340 0.000 0.000 0.220 57 L C 1.603 178.526 176.870 0.089 0.000 1.608 57 L CA 0.125 55.023 54.840 0.096 0.000 2.712 57 L CB -0.666 41.411 42.059 0.031 0.000 2.517 57 L HN 0.522 nan 8.230 nan 0.000 0.812 58 N N 0.829 119.563 118.700 0.057 0.000 2.023 58 N HA -0.242 4.498 4.740 0.000 0.000 0.200 58 N C 1.356 176.891 175.510 0.041 0.000 1.048 58 N CA 2.358 55.435 53.050 0.045 0.000 0.872 58 N CB -0.530 37.974 38.487 0.028 0.000 1.070 58 N HN 0.602 nan 8.380 nan 0.000 0.441 59 A N -0.052 122.791 122.820 0.039 0.000 1.691 59 A HA -0.365 3.955 4.320 0.000 0.000 0.227 59 A C 1.414 179.017 177.584 0.031 0.000 0.423 59 A CA 2.272 54.335 52.037 0.044 0.000 1.102 59 A CB -2.502 16.528 19.000 0.050 0.000 1.455 59 A HN 0.632 nan 8.150 nan 0.000 0.714 60 D N 0.233 120.638 120.400 0.008 0.000 2.315 60 D HA -0.127 4.513 4.640 0.000 0.000 0.211 60 D C 1.051 177.326 176.300 -0.042 0.000 0.977 60 D CA 1.659 55.638 54.000 -0.036 0.000 0.894 60 D CB -0.401 40.376 40.800 -0.038 0.000 0.910 60 D HN 0.743 nan 8.370 nan 0.000 0.490 61 K N 0.391 120.786 120.400 -0.008 0.000 2.681 61 K HA 0.247 4.568 4.320 0.000 0.000 0.211 61 K C -0.326 176.287 176.600 0.021 0.000 1.075 61 K CA -0.343 55.942 56.287 -0.003 0.000 1.141 61 K CB 1.480 33.981 32.500 0.002 0.000 0.896 61 K HN -0.024 nan 8.250 nan 0.000 0.470 62 V N 0.750 120.690 119.914 0.043 0.000 2.644 62 V HA 0.517 4.637 4.120 0.000 0.000 0.295 62 V C 0.277 176.438 176.094 0.111 0.000 1.053 62 V CA -0.425 61.922 62.300 0.079 0.000 0.987 62 V CB 1.250 33.141 31.823 0.112 0.000 1.006 62 V HN 0.425 nan 8.190 nan 0.000 0.472 63 A N 4.341 127.218 122.820 0.095 0.000 2.251 63 A HA 0.553 4.873 4.320 0.000 0.000 0.277 63 A C 0.778 178.451 177.584 0.149 0.000 1.313 63 A CA 0.693 52.790 52.037 0.100 0.000 0.813 63 A CB 0.793 19.828 19.000 0.059 0.000 1.210 63 A HN 1.743 nan 8.150 nan 0.000 0.509 64 V N -2.999 116.978 119.914 0.106 0.000 3.668 64 V HA 0.182 4.302 4.120 0.000 0.000 0.261 64 V C 0.531 176.632 176.094 0.012 0.000 1.790 64 V CA 1.692 64.024 62.300 0.054 0.000 1.119 64 V CB -1.112 30.795 31.823 0.140 0.000 0.967 64 V HN 1.949 nan 8.190 nan 0.000 0.344 65 T N -0.205 114.370 114.554 0.035 0.000 0.541 65 T HA 0.126 4.476 4.350 0.000 0.000 0.774 65 T C 1.087 175.796 174.700 0.015 0.000 0.992 65 T CA 1.976 64.088 62.100 0.019 0.000 4.077 65 T CB -1.135 67.735 68.868 0.004 0.000 2.303 65 T HN 2.565 nan 8.240 nan 0.000 0.398 66 G N 1.735 110.541 108.800 0.010 0.000 2.634 66 G HA2 -0.357 3.603 3.960 0.000 0.000 0.309 66 G HA3 -0.357 3.603 3.960 0.000 0.000 0.309 66 G C 0.471 175.383 174.900 0.020 0.000 1.265 66 G CA 1.082 46.187 45.100 0.009 0.000 0.998 66 G HN 1.256 nan 8.290 nan 0.000 0.551 67 N N 0.536 119.248 118.700 0.020 0.000 2.160 67 N HA 0.091 4.831 4.740 0.000 0.000 0.226 67 N C 1.780 177.317 175.510 0.045 0.000 1.256 67 N CA 0.667 53.736 53.050 0.033 0.000 0.890 67 N CB 0.274 38.776 38.487 0.025 0.000 1.116 67 N HN 0.645 nan 8.380 nan 0.000 0.517 68 K N 0.378 120.792 120.400 0.023 0.000 2.228 68 K HA -0.180 4.140 4.320 0.000 0.000 0.205 68 K C 1.708 178.389 176.600 0.135 0.000 1.045 68 K CA 0.957 57.241 56.287 -0.006 0.000 0.931 68 K CB 0.088 32.505 32.500 -0.139 0.000 0.727 68 K HN -0.039 nan 8.250 nan 0.000 0.458 69 R N 1.069 121.714 120.500 0.241 0.000 2.133 69 R HA -0.144 4.196 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 2.185 58.516 56.100 0.385 0.000 0.971 69 R CB -0.312 30.093 30.300 0.175 0.000 0.866 69 R HN 0.461 nan 8.270 nan 0.000 0.447 70 T N -5.271 109.356 114.554 0.123 0.000 3.209 70 T HA 0.264 4.614 4.350 0.000 0.000 0.295 70 T C -0.491 174.239 174.700 0.049 0.000 0.977 70 T CA -0.377 61.760 62.100 0.063 0.000 0.922 70 T CB 0.409 69.296 68.868 0.030 0.000 1.152 70 T HN -0.007 nan 8.240 nan 0.000 0.527 71 D N 0.687 121.121 120.400 0.055 0.000 2.952 71 D HA 0.350 4.990 4.640 0.000 0.000 0.373 71 D C 0.516 176.827 176.300 0.018 0.000 1.360 71 D CA -0.451 53.568 54.000 0.032 0.000 0.788 71 D CB 0.800 41.616 40.800 0.028 0.000 1.192 71 D HN -0.024 nan 8.370 nan 0.000 0.462 72 K N -0.048 120.358 120.400 0.011 0.000 2.958 72 K HA 0.514 4.834 4.320 0.000 0.000 0.304 72 K C 1.077 177.671 176.600 -0.009 0.000 0.995 72 K CA 0.015 56.295 56.287 -0.011 0.000 1.492 72 K CB 0.184 32.645 32.500 -0.065 0.000 1.842 72 K HN 0.029 nan 8.250 nan 0.000 0.725 73 V N -4.318 115.606 119.914 0.017 0.000 5.994 73 V HA 0.246 4.366 4.120 0.000 0.000 0.089 73 V C -0.922 175.058 176.094 -0.189 0.000 0.983 73 V CA -0.580 61.589 62.300 -0.219 0.000 1.023 73 V CB -0.406 31.230 31.823 -0.313 0.000 1.609 73 V HN 0.464 nan 8.190 nan 0.000 0.642 74 Y N 0.927 120.950 120.300 -0.463 0.000 2.809 74 Y HA -0.047 4.503 4.550 0.000 0.000 0.077 74 Y C -0.959 174.829 175.900 -0.188 0.000 1.945 74 Y CA -0.142 57.822 58.100 -0.227 0.000 1.154 74 Y CB -2.405 36.006 38.460 -0.082 0.000 1.808 74 Y HN 0.573 nan 8.280 nan 0.000 0.303 75 Y N 3.323 123.777 120.300 0.257 0.000 2.335 75 Y HA 0.598 5.148 4.550 0.000 0.000 0.338 75 Y C 0.545 176.600 175.900 0.260 0.000 0.977 75 Y CA -1.049 57.176 58.100 0.208 0.000 1.114 75 Y CB 1.237 39.756 38.460 0.098 0.000 1.182 75 Y HN 0.407 nan 8.280 nan 0.000 0.463 76 H N 1.575 120.782 119.070 0.227 0.000 3.036 76 H HA 0.212 4.768 4.556 0.000 0.000 0.295 76 H C -1.067 174.356 175.328 0.157 0.000 1.124 76 H CA -0.670 55.472 56.048 0.157 0.000 1.507 76 H CB 0.292 30.117 29.762 0.105 0.000 1.591 76 H HN 0.769 nan 8.280 nan 0.000 0.510 77 H N 3.712 122.832 119.070 0.082 0.000 2.848 77 H HA -0.012 4.544 4.556 0.000 0.000 0.317 77 H C 0.999 176.381 175.328 0.091 0.000 1.046 77 H CA 1.092 57.167 56.048 0.045 0.000 1.470 77 H CB 1.313 31.096 29.762 0.036 0.000 1.483 77 H HN 0.830 nan 8.280 nan 0.000 0.548 78 T N 1.310 115.782 114.554 -0.136 0.000 2.833 78 T HA -0.032 4.318 4.350 0.000 0.000 0.269 78 T C 1.404 176.319 174.700 0.357 0.000 1.054 78 T CA 1.102 63.258 62.100 0.093 0.000 1.135 78 T CB -0.101 68.751 68.868 -0.027 0.000 0.869 78 T HN 0.852 nan 8.240 nan 0.000 0.466 79 G N 0.572 109.640 108.800 0.446 0.000 2.138 79 G HA2 -0.096 3.864 3.960 0.000 0.000 0.193 79 G HA3 -0.096 3.864 3.960 0.000 0.000 0.193 79 G C -0.172 174.775 174.900 0.078 0.000 0.998 79 G CA 0.063 45.387 45.100 0.373 0.000 0.668 79 G HN 0.832 nan 8.290 nan 0.000 0.516 80 H N -1.414 117.745 119.070 0.148 0.000 2.995 80 H HA 0.703 5.259 4.556 0.000 0.000 0.305 80 H C 1.665 177.048 175.328 0.092 0.000 1.510 80 H CA -0.389 55.708 56.048 0.081 0.000 1.376 80 H CB 0.304 30.070 29.762 0.005 0.000 1.918 80 H HN 0.091 nan 8.280 nan 0.000 0.709 81 I N 0.130 120.816 120.570 0.193 0.000 2.421 81 I HA -0.336 3.834 4.170 0.000 0.000 0.218 81 I C 1.828 178.003 176.117 0.098 0.000 0.949 81 I CA 2.707 64.075 61.300 0.113 0.000 1.269 81 I CB -0.683 37.360 38.000 0.073 0.000 0.974 81 I HN 0.709 nan 8.210 nan 0.000 0.373 82 G N -1.251 107.570 108.800 0.036 0.000 2.499 82 G HA2 0.254 4.215 3.960 0.000 0.000 0.213 82 G HA3 0.254 4.215 3.960 0.000 0.000 0.213 82 G C 1.185 176.025 174.900 -0.100 0.000 1.230 82 G CA 1.030 46.129 45.100 -0.002 0.000 0.813 82 G HN 1.042 nan 8.290 nan 0.000 0.542 83 G N 0.750 109.429 108.800 -0.202 0.000 2.685 83 G HA2 -0.228 3.732 3.960 0.000 0.000 0.329 83 G HA3 -0.228 3.732 3.960 0.000 0.000 0.329 83 G C 0.745 175.437 174.900 -0.348 0.000 1.271 83 G CA 0.933 45.782 45.100 -0.419 0.000 1.003 83 G HN 1.724 nan 8.290 nan 0.000 0.549 84 I N 0.738 121.025 120.570 -0.472 0.000 3.061 84 I HA -0.176 3.994 4.170 0.000 0.000 0.126 84 I C 0.475 176.536 176.117 -0.093 0.000 0.923 84 I CA 1.210 62.472 61.300 -0.062 0.000 2.772 84 I CB -0.916 37.157 38.000 0.121 0.000 0.844 84 I HN 0.568 nan 8.210 nan 0.000 0.349 85 K N 7.121 127.391 120.400 -0.217 0.000 2.156 85 K HA 0.598 4.918 4.320 0.000 0.000 0.254 85 K C -0.177 176.291 176.600 -0.221 0.000 0.950 85 K CA -0.788 55.349 56.287 -0.250 0.000 0.849 85 K CB 1.638 33.921 32.500 -0.362 0.000 1.100 85 K HN 0.670 nan 8.250 nan 0.000 0.434 86 Q N -0.132 119.688 119.800 0.033 0.000 2.416 86 Q HA 0.779 5.119 4.340 0.000 0.000 0.279 86 Q C -1.514 174.569 176.000 0.139 0.000 1.101 86 Q CA -1.244 54.643 55.803 0.141 0.000 0.830 86 Q CB 2.207 31.075 28.738 0.216 0.000 1.402 86 Q HN 0.574 nan 8.270 nan 0.000 0.445 87 A N 1.434 124.324 122.820 0.117 0.000 2.497 87 A HA 0.434 4.754 4.320 0.000 0.000 0.280 87 A C -0.424 177.105 177.584 -0.091 0.000 1.065 87 A CA -0.498 51.571 52.037 0.054 0.000 0.781 87 A CB 1.640 20.707 19.000 0.112 0.000 1.289 87 A HN 0.732 nan 8.150 nan 0.000 0.415 88 T N 1.116 115.619 114.554 -0.084 0.000 2.795 88 T HA 0.257 4.607 4.350 0.000 0.000 0.314 88 T C 1.227 175.830 174.700 -0.161 0.000 1.069 88 T CA 0.443 62.480 62.100 -0.105 0.000 1.071 88 T CB -0.017 68.830 68.868 -0.035 0.000 0.988 88 T HN 0.540 nan 8.240 nan 0.000 0.543 89 F N 1.440 121.184 119.950 -0.344 0.000 2.025 89 F HA -0.148 4.379 4.527 0.000 0.000 0.297 89 F C 2.632 178.296 175.800 -0.227 0.000 1.132 89 F CA 2.127 59.911 58.000 -0.359 0.000 1.191 89 F CB -0.149 38.728 39.000 -0.206 0.000 0.963 89 F HN 0.876 nan 8.300 nan 0.000 0.481 90 E N 0.178 120.294 120.200 -0.139 0.000 2.233 90 E HA -0.314 4.036 4.350 0.000 0.000 0.199 90 E C 1.918 178.407 176.600 -0.186 0.000 1.004 90 E CA 1.694 57.965 56.400 -0.214 0.000 0.819 90 E CB -0.208 29.431 29.700 -0.100 0.000 0.738 90 E HN 0.624 nan 8.360 nan 0.000 0.478 91 E N -0.660 119.454 120.200 -0.143 0.000 2.028 91 E HA -0.163 4.187 4.350 0.000 0.000 0.190 91 E C 2.186 178.708 176.600 -0.129 0.000 0.984 91 E CA 1.048 57.382 56.400 -0.110 0.000 0.800 91 E CB 0.032 29.687 29.700 -0.075 0.000 0.758 91 E HN 0.290 nan 8.360 nan 0.000 0.448 92 M N 0.368 119.864 119.600 -0.174 0.000 2.073 92 M HA -0.205 4.275 4.480 0.000 0.000 0.258 92 M C 2.399 178.614 176.300 -0.142 0.000 1.070 92 M CA 1.339 56.552 55.300 -0.144 0.000 1.103 92 M CB -1.061 31.437 32.600 -0.170 0.000 1.321 92 M HN 0.137 nan 8.290 nan 0.000 0.405 93 I N 0.906 121.332 120.570 -0.241 0.000 2.248 93 I HA -0.252 3.918 4.170 0.000 0.000 0.248 93 I C 2.634 178.669 176.117 -0.137 0.000 1.107 93 I CA 1.596 62.761 61.300 -0.225 0.000 1.373 93 I CB -0.927 36.861 38.000 -0.353 0.000 1.055 93 I HN 0.272 nan 8.210 nan 0.000 0.418 94 A N 0.507 123.252 122.820 -0.124 0.000 1.933 94 A HA -0.096 4.224 4.320 0.000 0.000 0.218 94 A C 1.035 178.588 177.584 -0.053 0.000 1.175 94 A CA 1.360 53.349 52.037 -0.079 0.000 0.628 94 A CB -0.412 18.547 19.000 -0.069 0.000 0.814 94 A HN 0.506 nan 8.150 nan 0.000 0.444 95 R N -2.671 117.799 120.500 -0.049 0.000 2.510 95 R HA 0.652 4.992 4.340 0.000 0.000 0.294 95 R C -0.466 175.822 176.300 -0.020 0.000 1.056 95 R CA -0.732 55.352 56.100 -0.026 0.000 0.918 95 R CB 0.582 30.872 30.300 -0.016 0.000 1.187 95 R HN 0.190 nan 8.270 nan 0.000 0.437 96 R N 1.696 122.191 120.500 -0.008 0.000 3.152 96 R HA -0.114 4.226 4.340 0.000 0.000 0.252 96 R C -1.899 174.405 176.300 0.006 0.000 0.930 96 R CA 0.223 56.326 56.100 0.004 0.000 0.642 96 R CB -0.936 29.370 30.300 0.010 0.000 1.205 96 R HN 0.561 nan 8.270 nan 0.000 0.452 97 P HA -0.119 nan 4.420 nan 0.000 0.219 97 P C 0.734 178.060 177.300 0.044 0.000 1.150 97 P CA 0.951 64.051 63.100 -0.001 0.000 0.814 97 P CB 0.248 31.927 31.700 -0.034 0.000 0.787 98 E N 0.255 120.476 120.200 0.035 0.000 2.136 98 E HA -0.263 4.087 4.350 0.000 0.000 0.208 98 E C 1.927 178.569 176.600 0.070 0.000 1.035 98 E CA 1.497 57.920 56.400 0.037 0.000 0.838 98 E CB -0.832 28.872 29.700 0.006 0.000 0.748 98 E HN 0.324 nan 8.360 nan 0.000 0.459 99 R N 0.399 120.947 120.500 0.080 0.000 2.133 99 R HA -0.155 4.185 4.340 0.000 0.000 0.247 99 R C 2.312 178.696 176.300 0.140 0.000 1.151 99 R CA 1.556 57.717 56.100 0.101 0.000 0.971 99 R CB -1.030 29.324 30.300 0.090 0.000 0.866 99 R HN 0.131 nan 8.270 nan 0.000 0.447 100 V N 1.792 121.824 119.914 0.197 0.000 2.527 100 V HA -0.243 3.877 4.120 0.000 0.000 0.255 100 V C 2.211 178.407 176.094 0.169 0.000 1.081 100 V CA 1.508 63.975 62.300 0.279 0.000 1.092 100 V CB -0.487 31.544 31.823 0.346 0.000 0.673 100 V HN 0.271 nan 8.190 nan 0.000 0.470 101 I N -0.628 120.016 120.570 0.123 0.000 2.512 101 I HA -0.009 4.161 4.170 0.000 0.000 0.247 101 I C 2.384 178.562 176.117 0.100 0.000 1.094 101 I CA 0.871 62.227 61.300 0.093 0.000 1.427 101 I CB -1.405 36.640 38.000 0.075 0.000 1.149 101 I HN 0.338 nan 8.210 nan 0.000 0.438 102 E N 1.697 121.984 120.200 0.145 0.000 2.023 102 E HA -0.232 4.118 4.350 0.000 0.000 0.196 102 E C 2.067 178.659 176.600 -0.012 0.000 1.003 102 E CA 1.885 58.435 56.400 0.250 0.000 0.809 102 E CB -0.425 29.488 29.700 0.356 0.000 0.755 102 E HN 0.584 nan 8.360 nan 0.000 0.449 103 I N -1.402 119.134 120.570 -0.056 0.000 3.083 103 I HA -0.044 4.126 4.170 0.000 0.000 0.273 103 I C 1.847 177.877 176.117 -0.145 0.000 1.297 103 I CA 1.173 62.379 61.300 -0.156 0.000 1.452 103 I CB 0.011 37.908 38.000 -0.172 0.000 1.078 103 I HN -0.062 nan 8.210 nan 0.000 0.484 104 A N 0.855 123.635 122.820 -0.066 0.000 2.014 104 A HA 0.204 4.524 4.320 0.000 0.000 0.210 104 A C 2.219 179.778 177.584 -0.042 0.000 1.188 104 A CA 1.037 53.041 52.037 -0.054 0.000 0.731 104 A CB -0.598 18.399 19.000 -0.005 0.000 0.858 104 A HN 0.406 nan 8.150 nan 0.000 0.464 105 V N -1.931 117.978 119.914 -0.009 0.000 2.685 105 V HA 0.053 4.173 4.120 0.000 0.000 0.244 105 V C 2.167 178.244 176.094 -0.028 0.000 1.054 105 V CA 1.896 64.208 62.300 0.020 0.000 1.076 105 V CB -0.773 31.117 31.823 0.112 0.000 0.725 105 V HN 0.320 nan 8.190 nan 0.000 0.467 106 K N 2.679 122.985 120.400 -0.157 0.000 2.063 106 K HA -0.005 4.315 4.320 0.000 0.000 0.208 106 K C 1.912 178.387 176.600 -0.208 0.000 1.048 106 K CA 2.066 58.138 56.287 -0.359 0.000 0.928 106 K CB -1.209 30.846 32.500 -0.742 0.000 0.713 106 K HN 0.525 nan 8.250 nan 0.000 0.442 107 G N -0.543 108.156 108.800 -0.169 0.000 2.848 107 G HA2 -0.040 3.920 3.960 0.000 0.000 0.208 107 G HA3 -0.040 3.920 3.960 0.000 0.000 0.208 107 G C 1.190 176.038 174.900 -0.086 0.000 1.152 107 G CA 0.192 45.216 45.100 -0.127 0.000 0.789 107 G HN 0.239 nan 8.290 nan 0.000 0.531 108 M N -0.454 119.104 119.600 -0.070 0.000 2.571 108 M HA 0.341 4.821 4.480 0.000 0.000 0.259 108 M C 0.399 176.680 176.300 -0.032 0.000 1.205 108 M CA 0.173 55.446 55.300 -0.044 0.000 1.138 108 M CB 0.335 32.916 32.600 -0.032 0.000 1.329 108 M HN 0.015 nan 8.290 nan 0.000 0.503 109 L N 2.287 123.491 121.223 -0.031 0.000 2.417 109 L HA 0.211 4.551 4.340 0.000 0.000 0.268 109 L C -1.825 175.031 176.870 -0.023 0.000 1.158 109 L CA -1.346 53.486 54.840 -0.014 0.000 0.819 109 L CB 0.116 42.182 42.059 0.011 0.000 1.112 109 L HN 0.004 nan 8.230 nan 0.000 0.458 110 P HA 0.342 nan 4.420 nan 0.000 0.280 110 P C -1.014 176.281 177.300 -0.008 0.000 1.272 110 P CA -0.608 62.485 63.100 -0.012 0.000 0.819 110 P CB 1.308 33.005 31.700 -0.006 0.000 1.122 111 K N -1.340 119.056 120.400 -0.008 0.000 1.800 111 K HA -0.174 4.146 4.320 0.000 0.000 0.567 111 K C 1.072 177.668 176.600 -0.006 0.000 1.766 111 K CA 1.135 57.420 56.287 -0.003 0.000 0.996 111 K CB -2.042 30.462 32.500 0.006 0.000 1.627 111 K HN 0.714 nan 8.250 nan 0.000 0.691 112 G N -0.590 108.210 108.800 0.000 0.000 2.535 112 G HA2 0.139 4.099 3.960 0.000 0.000 0.200 112 G HA3 0.139 4.099 3.960 0.000 0.000 0.200 112 G C -1.615 173.293 174.900 0.015 0.000 1.388 112 G CA 0.448 45.548 45.100 0.001 0.000 0.720 112 G HN 0.495 nan 8.290 nan 0.000 0.598 113 P HA -0.059 nan 4.420 nan 0.000 0.216 113 P C 1.898 179.214 177.300 0.027 0.000 1.150 113 P CA 0.843 63.957 63.100 0.023 0.000 0.843 113 P CB 0.204 31.916 31.700 0.019 0.000 0.787 114 L N -0.385 120.852 121.223 0.024 0.000 2.127 114 L HA 0.188 4.528 4.340 0.000 0.000 0.203 114 L C 2.690 179.575 176.870 0.025 0.000 1.080 114 L CA 1.892 56.745 54.840 0.022 0.000 0.768 114 L CB -1.406 40.666 42.059 0.021 0.000 0.924 114 L HN -0.063 nan 8.230 nan 0.000 0.444 115 G N -0.854 107.962 108.800 0.026 0.000 2.433 115 G HA2 -0.349 3.611 3.960 0.000 0.000 0.216 115 G HA3 -0.349 3.611 3.960 0.000 0.000 0.216 115 G C 1.686 176.633 174.900 0.078 0.000 1.186 115 G CA 0.853 45.974 45.100 0.035 0.000 0.779 115 G HN 0.294 nan 8.290 nan 0.000 0.543 116 R N 1.070 121.612 120.500 0.070 0.000 2.133 116 R HA -0.055 4.285 4.340 0.000 0.000 0.247 116 R C 2.595 178.988 176.300 0.155 0.000 1.151 116 R CA 2.026 58.200 56.100 0.123 0.000 0.971 116 R CB -0.630 29.716 30.300 0.077 0.000 0.866 116 R HN 0.299 nan 8.270 nan 0.000 0.447 117 A N -0.456 122.414 122.820 0.084 0.000 1.970 117 A HA 0.006 4.326 4.320 0.000 0.000 0.216 117 A C 2.128 179.720 177.584 0.014 0.000 1.170 117 A CA 1.250 53.316 52.037 0.048 0.000 0.645 117 A CB -0.251 18.767 19.000 0.029 0.000 0.816 117 A HN 0.383 nan 8.150 nan 0.000 0.447 118 M N -1.773 117.841 119.600 0.024 0.000 2.319 118 M HA 0.029 4.509 4.480 0.000 0.000 0.265 118 M C 1.977 178.276 176.300 -0.002 0.000 1.068 118 M CA 1.225 56.513 55.300 -0.021 0.000 1.118 118 M CB -0.271 32.325 32.600 -0.008 0.000 1.395 118 M HN 0.628 nan 8.290 nan 0.000 0.435 119 F N 1.961 121.873 119.950 -0.063 0.000 2.149 119 F HA -0.108 4.419 4.527 0.000 0.000 0.294 119 F C 2.479 178.249 175.800 -0.050 0.000 1.095 119 F CA 1.200 59.166 58.000 -0.057 0.000 1.276 119 F CB -0.215 38.760 39.000 -0.041 0.000 1.023 119 F HN 0.000 nan 8.300 nan 0.000 0.480 120 R N 1.018 121.298 120.500 -0.366 0.000 2.371 120 R HA -0.146 4.194 4.340 0.000 0.000 0.226 120 R C 1.525 177.642 176.300 -0.306 0.000 1.132 120 R CA 1.452 57.298 56.100 -0.423 0.000 1.027 120 R CB -0.840 29.402 30.300 -0.096 0.000 0.848 120 R HN 0.364 nan 8.270 nan 0.000 0.479 121 K N 0.987 121.219 120.400 -0.279 0.000 2.076 121 K HA 0.031 4.352 4.320 0.000 0.000 0.204 121 K C 1.173 177.637 176.600 -0.226 0.000 1.051 121 K CA 0.384 56.523 56.287 -0.246 0.000 0.949 121 K CB -0.086 32.149 32.500 -0.442 0.000 0.726 121 K HN 0.191 nan 8.250 nan 0.000 0.443 122 L N 1.923 122.969 121.223 -0.296 0.000 2.397 122 L HA 0.101 4.441 4.340 0.000 0.000 0.271 122 L C -0.188 176.525 176.870 -0.260 0.000 1.148 122 L CA -0.258 54.447 54.840 -0.224 0.000 0.825 122 L CB 0.673 42.629 42.059 -0.173 0.000 1.117 122 L HN -0.136 nan 8.230 nan 0.000 0.456 123 K N 2.431 122.728 120.400 -0.172 0.000 2.502 123 K HA 0.641 4.961 4.320 0.000 0.000 0.256 123 K C 0.171 176.589 176.600 -0.303 0.000 1.053 123 K CA 0.102 56.208 56.287 -0.302 0.000 1.002 123 K CB 1.518 33.825 32.500 -0.321 0.000 1.384 123 K HN 0.511 nan 8.250 nan 0.000 0.537 124 V N -4.693 114.892 119.914 -0.549 0.000 5.044 124 V HA 0.433 4.553 4.120 0.000 0.000 0.132 124 V C -0.894 175.082 176.094 -0.196 0.000 1.180 124 V CA -0.565 61.566 62.300 -0.282 0.000 1.156 124 V CB -0.821 30.900 31.823 -0.169 0.000 1.523 124 V HN 0.602 nan 8.190 nan 0.000 0.618 125 Y N -0.499 119.800 120.300 -0.002 0.000 2.507 125 Y HA 0.055 4.605 4.550 0.000 0.000 0.021 125 Y C 1.259 177.165 175.900 0.010 0.000 1.703 125 Y CA -0.105 57.999 58.100 0.005 0.000 1.418 125 Y CB -1.752 36.710 38.460 0.003 0.000 2.064 125 Y HN 0.688 nan 8.280 nan 0.000 0.254 126 A N 0.967 123.905 122.820 0.198 0.000 1.873 126 A HA 0.440 4.760 4.320 0.000 0.000 0.215 126 A C 1.191 178.827 177.584 0.086 0.000 1.186 126 A CA 1.968 54.067 52.037 0.104 0.000 0.616 126 A CB -0.602 18.446 19.000 0.080 0.000 0.823 126 A HN 2.227 nan 8.150 nan 0.000 0.442 127 G N -2.386 106.473 108.800 0.097 0.000 2.341 127 G HA2 0.411 4.371 3.960 0.000 0.000 0.300 127 G HA3 0.411 4.371 3.960 0.000 0.000 0.300 127 G C -0.328 174.597 174.900 0.042 0.000 1.706 127 G CA -0.033 45.104 45.100 0.063 0.000 0.916 127 G HN 0.458 nan 8.290 nan 0.000 0.716 128 N N -0.494 118.223 118.700 0.028 0.000 1.959 128 N HA -0.206 4.534 4.740 0.000 0.000 0.183 128 N C 0.766 176.293 175.510 0.027 0.000 0.716 128 N CA 2.011 55.073 53.050 0.019 0.000 1.328 128 N CB -1.331 37.169 38.487 0.021 0.000 1.468 128 N HN 1.244 nan 8.380 nan 0.000 0.416 129 E N 4.636 124.860 120.200 0.040 0.000 2.485 129 E HA 0.217 4.567 4.350 0.000 0.000 0.266 129 E C 0.520 177.136 176.600 0.027 0.000 1.137 129 E CA 0.774 57.211 56.400 0.060 0.000 1.010 129 E CB -0.095 29.605 29.700 -0.000 0.000 0.986 129 E HN 0.681 nan 8.360 nan 0.000 0.460 130 H N -0.588 118.316 119.070 -0.276 0.000 3.159 130 H HA 0.164 4.720 4.556 0.000 0.000 0.313 130 H C -1.404 173.777 175.328 -0.245 0.000 1.071 130 H CA -1.051 54.672 56.048 -0.541 0.000 1.451 130 H CB -0.315 28.942 29.762 -0.843 0.000 2.075 130 H HN 0.492 nan 8.280 nan 0.000 0.443 131 N N 3.106 121.687 118.700 -0.198 0.000 3.167 131 N HA -0.006 4.734 4.740 0.000 0.000 0.318 131 N C -0.371 175.188 175.510 0.082 0.000 1.268 131 N CA 0.180 53.184 53.050 -0.077 0.000 1.197 131 N CB -0.465 38.029 38.487 0.011 0.000 1.464 131 N HN 0.611 nan 8.380 nan 0.000 0.555 132 H N -1.097 117.715 119.070 -0.429 0.000 3.480 132 H HA 0.305 4.862 4.556 0.000 0.000 0.257 132 H C 1.488 176.598 175.328 -0.364 0.000 1.196 132 H CA -0.149 55.734 56.048 -0.274 0.000 1.100 132 H CB 0.399 30.174 29.762 0.022 0.000 1.683 132 H HN 0.364 nan 8.280 nan 0.000 0.702 133 A N 1.094 123.678 122.820 -0.393 0.000 2.032 133 A HA -0.158 4.162 4.320 0.000 0.000 0.221 133 A C 2.376 179.826 177.584 -0.223 0.000 1.165 133 A CA 1.600 53.472 52.037 -0.274 0.000 0.645 133 A CB -0.820 18.026 19.000 -0.255 0.000 0.807 133 A HN 0.418 nan 8.150 nan 0.000 0.453 134 A N -1.626 121.043 122.820 -0.251 0.000 2.245 134 A HA -0.121 4.199 4.320 0.000 0.000 0.217 134 A C 1.834 179.233 177.584 -0.308 0.000 1.171 134 A CA 1.856 53.745 52.037 -0.246 0.000 0.688 134 A CB -0.280 18.573 19.000 -0.246 0.000 0.781 134 A HN 0.545 nan 8.150 nan 0.000 0.479 135 Q N -1.591 117.969 119.800 -0.399 0.000 2.317 135 Q HA 0.160 4.500 4.340 0.000 0.000 0.220 135 Q C -0.077 175.704 176.000 -0.366 0.000 0.873 135 Q CA 0.493 55.952 55.803 -0.574 0.000 0.936 135 Q CB 0.196 28.198 28.738 -1.227 0.000 1.105 135 Q HN 0.749 nan 8.270 nan 0.000 0.520 136 Q N -0.295 119.379 119.800 -0.211 0.000 2.439 136 Q HA -0.184 4.156 4.340 0.000 0.000 0.325 136 Q C -2.215 173.753 176.000 -0.052 0.000 1.372 136 Q CA 0.257 56.001 55.803 -0.099 0.000 0.909 136 Q CB -2.081 26.601 28.738 -0.094 0.000 1.167 136 Q HN 0.203 nan 8.270 nan 0.000 0.418 137 P HA -0.044 nan 4.420 nan 0.000 0.271 137 P C -0.240 177.099 177.300 0.065 0.000 1.226 137 P CA -0.109 63.053 63.100 0.103 0.000 0.765 137 P CB 0.658 32.536 31.700 0.296 0.000 0.835 138 Q N 2.398 122.194 119.800 -0.006 0.000 2.364 138 Q HA 0.246 4.586 4.340 0.000 0.000 0.267 138 Q C 0.053 176.115 176.000 0.104 0.000 0.999 138 Q CA -0.915 54.900 55.803 0.019 0.000 0.886 138 Q CB 0.389 29.114 28.738 -0.021 0.000 1.243 138 Q HN 0.315 nan 8.270 nan 0.000 0.415 139 V N 1.636 121.614 119.914 0.107 0.000 2.999 139 V HA 0.357 4.477 4.120 0.000 0.000 0.307 139 V C -0.111 176.088 176.094 0.175 0.000 1.084 139 V CA -0.511 61.864 62.300 0.125 0.000 1.155 139 V CB 0.428 32.298 31.823 0.079 0.000 0.975 139 V HN 0.831 nan 8.190 nan 0.000 0.490 140 L N 1.996 123.311 121.223 0.154 0.000 2.482 140 L HA 0.541 4.881 4.340 0.000 0.000 0.263 140 L C -1.592 175.304 176.870 0.043 0.000 0.957 140 L CA -0.526 54.384 54.840 0.118 0.000 0.836 140 L CB 2.186 44.319 42.059 0.123 0.000 1.324 140 L HN 0.990 nan 8.230 nan 0.000 0.406 141 D N 5.859 126.270 120.400 0.018 0.000 2.412 141 D HA 0.592 5.232 4.640 0.000 0.000 0.224 141 D C 0.417 176.703 176.300 -0.023 0.000 1.093 141 D CA 0.065 54.066 54.000 0.002 0.000 0.850 141 D CB 0.577 41.383 40.800 0.009 0.000 1.046 141 D HN 0.446 nan 8.370 nan 0.000 0.507 142 I N 0.000 120.552 120.570 -0.030 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 -0.046 0.000 1.566 142 I CB 0.000 37.980 38.000 -0.033 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494