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 2qao_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 0.000 176.329 176.300 0.048 0.000 1.140 1 M CA 0.000 55.325 55.300 0.042 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 K N 2.158 122.597 120.400 0.066 0.000 2.556 2 K HA 0.259 4.579 4.320 0.000 0.000 0.322 2 K C -0.908 175.760 176.600 0.113 0.000 1.420 2 K CA -0.086 56.247 56.287 0.076 0.000 1.044 2 K CB -0.053 32.475 32.500 0.046 0.000 1.427 2 K HN 0.455 nan 8.250 nan 0.000 0.509 3 T N 0.014 114.676 114.554 0.180 0.000 2.854 3 T HA -0.009 4.341 4.350 0.000 0.000 0.336 3 T C 0.647 175.483 174.700 0.227 0.000 1.095 3 T CA -0.438 61.849 62.100 0.312 0.000 1.118 3 T CB 0.378 69.533 68.868 0.478 0.000 1.025 3 T HN 0.372 nan 8.240 nan 0.000 0.549 4 F N 0.936 120.885 119.950 -0.001 0.000 2.724 4 F HA 0.202 4.729 4.527 0.000 0.000 0.313 4 F C 1.151 176.404 175.800 -0.910 0.000 1.177 4 F CA 1.474 59.221 58.000 -0.421 0.000 1.352 4 F CB 0.269 39.056 39.000 -0.355 0.000 1.074 4 F HN 0.869 nan 8.300 nan 0.000 0.629 5 T N 3.031 116.457 114.554 -1.881 0.000 4.158 5 T HA 0.443 4.793 4.350 0.000 0.000 0.284 5 T C -0.830 173.069 174.700 -1.335 0.000 0.649 5 T CA -0.269 61.050 62.100 -1.302 0.000 0.927 5 T CB -0.912 67.616 68.868 -0.567 0.000 1.172 5 T HN 1.121 nan 8.240 nan 0.000 0.479 6 A N 4.571 126.668 122.820 -1.205 0.000 2.609 6 A HA 0.455 4.775 4.320 0.000 0.000 0.232 6 A C 0.298 177.692 177.584 -0.316 0.000 1.041 6 A CA 0.385 52.098 52.037 -0.539 0.000 0.753 6 A CB 0.205 19.120 19.000 -0.142 0.000 0.966 6 A HN 0.632 nan 8.150 nan 0.000 0.510 7 K N 3.141 123.448 120.400 -0.154 0.000 2.293 7 K HA 0.327 4.647 4.320 0.000 0.000 0.267 7 K C -2.388 174.197 176.600 -0.025 0.000 1.010 7 K CA -2.313 53.926 56.287 -0.080 0.000 0.875 7 K CB 1.084 33.555 32.500 -0.049 0.000 1.106 7 K HN 0.274 nan 8.250 nan 0.000 0.450 8 P HA -0.162 nan 4.420 nan 0.000 0.227 8 P C -0.239 177.075 177.300 0.024 0.000 1.145 8 P CA 1.206 64.312 63.100 0.009 0.000 0.769 8 P CB 0.334 32.044 31.700 0.016 0.000 0.769 9 E N -2.406 117.806 120.200 0.019 0.000 2.499 9 E HA 0.087 4.437 4.350 0.000 0.000 0.199 9 E C 0.852 177.472 176.600 0.033 0.000 1.016 9 E CA 0.232 56.648 56.400 0.027 0.000 0.933 9 E CB -0.424 29.287 29.700 0.019 0.000 1.050 9 E HN 0.191 nan 8.360 nan 0.000 0.462 10 T N -3.289 111.289 114.554 0.039 0.000 3.407 10 T HA 0.195 4.545 4.350 0.000 0.000 0.308 10 T C 0.361 175.102 174.700 0.068 0.000 0.919 10 T CA -0.345 61.786 62.100 0.052 0.000 0.960 10 T CB -0.430 68.471 68.868 0.055 0.000 1.193 10 T HN -0.074 nan 8.240 nan 0.000 0.568 11 V N 3.655 123.608 119.914 0.066 0.000 2.999 11 V HA 0.203 4.323 4.120 0.000 0.000 0.307 11 V C 1.871 178.023 176.094 0.096 0.000 1.084 11 V CA -0.103 62.244 62.300 0.078 0.000 1.155 11 V CB 0.702 32.567 31.823 0.070 0.000 0.975 11 V HN 0.542 nan 8.190 nan 0.000 0.490 12 K N 2.687 123.151 120.400 0.106 0.000 2.141 12 K HA 0.082 4.402 4.320 0.000 0.000 0.202 12 K C 1.133 177.832 176.600 0.165 0.000 1.045 12 K CA 0.215 56.575 56.287 0.122 0.000 0.971 12 K CB 0.034 32.606 32.500 0.119 0.000 0.795 12 K HN 0.574 nan 8.250 nan 0.000 0.459 13 R N 0.545 121.156 120.500 0.186 0.000 2.064 13 R HA -0.179 4.161 4.340 0.000 0.000 0.083 13 R C -0.763 175.728 176.300 0.319 0.000 0.934 13 R CA 2.005 58.268 56.100 0.271 0.000 1.811 13 R CB -2.476 28.075 30.300 0.418 0.000 0.414 13 R HN 0.625 nan 8.270 nan 0.000 0.707 14 D N -1.636 118.950 120.400 0.309 0.000 9.936 14 D HA -0.152 4.488 4.640 0.000 0.000 0.297 14 D C -0.662 175.860 176.300 0.371 0.000 2.809 14 D CA 1.421 55.604 54.000 0.304 0.000 2.577 14 D CB -0.692 40.314 40.800 0.344 0.000 1.078 14 D HN 0.270 nan 8.370 nan 0.000 0.807 15 W N 1.623 122.954 121.300 0.051 0.000 2.303 15 W HA 0.586 5.246 4.660 0.000 0.000 0.334 15 W C 0.336 176.792 176.519 -0.105 0.000 1.197 15 W CA 0.134 57.536 57.345 0.095 0.000 1.262 15 W CB 0.684 30.132 29.460 -0.019 0.000 1.153 15 W HN 0.290 nan 8.180 nan 0.000 0.596 16 Y N -0.031 120.425 120.300 0.260 0.000 2.625 16 Y HA 0.612 5.162 4.550 0.000 0.000 0.338 16 Y C -0.793 175.179 175.900 0.119 0.000 1.123 16 Y CA -1.499 56.686 58.100 0.141 0.000 1.046 16 Y CB 1.607 40.098 38.460 0.052 0.000 1.299 16 Y HN -0.065 nan 8.280 nan 0.000 0.464 17 V N 2.459 122.493 119.914 0.199 0.000 2.524 17 V HA 0.612 4.732 4.120 0.000 0.000 0.297 17 V C -1.288 174.834 176.094 0.046 0.000 1.035 17 V CA -0.671 61.661 62.300 0.053 0.000 0.867 17 V CB 1.770 33.533 31.823 -0.099 0.000 1.004 17 V HN 0.550 nan 8.190 nan 0.000 0.426 18 V N 3.792 123.728 119.914 0.036 0.000 2.962 18 V HA 0.717 4.837 4.120 0.000 0.000 0.313 18 V C -1.559 174.547 176.094 0.020 0.000 1.099 18 V CA -0.409 61.909 62.300 0.030 0.000 0.971 18 V CB 2.574 34.417 31.823 0.033 0.000 1.028 18 V HN 0.946 nan 8.190 nan 0.000 0.430 19 D N 4.289 124.701 120.400 0.020 0.000 2.425 19 D HA 0.608 5.248 4.640 0.000 0.000 0.240 19 D C -0.120 176.200 176.300 0.033 0.000 1.080 19 D CA -0.110 53.905 54.000 0.025 0.000 0.836 19 D CB 1.824 42.636 40.800 0.019 0.000 1.125 19 D HN 0.793 nan 8.370 nan 0.000 0.525 20 A N 3.712 126.558 122.820 0.043 0.000 3.078 20 A HA 0.399 4.719 4.320 0.000 0.000 0.279 20 A C 0.940 178.556 177.584 0.053 0.000 1.594 20 A CA -0.328 51.738 52.037 0.048 0.000 1.301 20 A CB -0.230 18.805 19.000 0.057 0.000 1.162 20 A HN 0.596 nan 8.150 nan 0.000 0.585 21 T N 0.656 115.237 114.554 0.044 0.000 3.440 21 T HA 0.116 4.466 4.350 0.000 0.000 0.209 21 T C 2.081 176.808 174.700 0.044 0.000 0.906 21 T CA 0.941 63.068 62.100 0.045 0.000 1.757 21 T CB -0.641 68.248 68.868 0.035 0.000 1.568 21 T HN 0.557 nan 8.240 nan 0.000 0.454 22 G N 2.345 111.165 108.800 0.033 0.000 2.586 22 G HA2 -0.081 3.879 3.960 0.000 0.000 0.215 22 G HA3 -0.081 3.879 3.960 0.000 0.000 0.215 22 G C 0.515 175.431 174.900 0.027 0.000 1.128 22 G CA 0.254 45.370 45.100 0.027 0.000 0.774 22 G HN 0.216 nan 8.290 nan 0.000 0.543 23 K N 1.162 121.581 120.400 0.032 0.000 2.524 23 K HA -0.005 4.315 4.320 0.000 0.000 0.279 23 K C 1.718 178.339 176.600 0.036 0.000 0.993 23 K CA 0.654 56.961 56.287 0.032 0.000 1.030 23 K CB 0.629 33.152 32.500 0.038 0.000 0.891 23 K HN 0.259 nan 8.250 nan 0.000 0.488 24 T N 0.612 115.181 114.554 0.026 0.000 3.163 24 T HA -0.031 4.319 4.350 0.000 0.000 0.260 24 T C 0.990 175.712 174.700 0.036 0.000 1.156 24 T CA -0.370 61.742 62.100 0.019 0.000 1.072 24 T CB -0.248 68.624 68.868 0.007 0.000 0.937 24 T HN 0.529 nan 8.240 nan 0.000 0.528 25 L N -0.447 120.811 121.223 0.058 0.000 0.587 25 L HA -0.198 4.142 4.340 0.000 0.000 0.356 25 L C 1.117 178.029 176.870 0.069 0.000 0.984 25 L CA 1.626 56.517 54.840 0.086 0.000 1.223 25 L CB -1.413 40.730 42.059 0.139 0.000 0.012 25 L HN 0.890 nan 8.230 nan 0.000 0.092 26 G N 3.138 111.985 108.800 0.079 0.000 4.825 26 G HA2 -0.450 3.510 3.960 0.000 0.000 0.224 26 G HA3 -0.450 3.510 3.960 0.000 0.000 0.224 26 G C 1.090 176.016 174.900 0.044 0.000 1.356 26 G CA 1.021 46.160 45.100 0.064 0.000 0.966 26 G HN 0.935 nan 8.290 nan 0.000 0.690 27 R N 0.774 121.294 120.500 0.034 0.000 2.249 27 R HA 0.113 4.453 4.340 0.000 0.000 0.230 27 R C 2.688 179.001 176.300 0.023 0.000 1.121 27 R CA 1.575 57.689 56.100 0.024 0.000 0.997 27 R CB -0.246 30.064 30.300 0.017 0.000 0.867 27 R HN 0.654 nan 8.270 nan 0.000 0.465 28 L N -1.686 119.556 121.223 0.031 0.000 2.316 28 L HA 0.299 4.639 4.340 0.000 0.000 0.207 28 L C 2.206 179.094 176.870 0.031 0.000 1.070 28 L CA 0.925 55.781 54.840 0.028 0.000 0.820 28 L CB -0.140 41.940 42.059 0.035 0.000 0.992 28 L HN -0.031 nan 8.230 nan 0.000 0.466 29 A N -0.036 122.811 122.820 0.045 0.000 1.877 29 A HA -0.219 4.101 4.320 0.000 0.000 0.216 29 A C 2.400 180.007 177.584 0.038 0.000 1.186 29 A CA 2.370 54.437 52.037 0.050 0.000 0.620 29 A CB -1.402 17.638 19.000 0.067 0.000 0.822 29 A HN 0.563 nan 8.150 nan 0.000 0.443 30 T N -0.913 113.661 114.554 0.033 0.000 2.652 30 T HA -0.235 4.115 4.350 0.000 0.000 0.267 30 T C 1.918 176.628 174.700 0.018 0.000 1.039 30 T CA 2.234 64.349 62.100 0.025 0.000 1.153 30 T CB -0.332 68.549 68.868 0.021 0.000 0.863 30 T HN 0.515 nan 8.240 nan 0.000 0.428 31 E N 0.621 120.828 120.200 0.013 0.000 2.058 31 E HA -0.068 4.282 4.350 0.000 0.000 0.194 31 E C 2.250 178.849 176.600 -0.001 0.000 0.997 31 E CA 1.352 57.754 56.400 0.003 0.000 0.801 31 E CB -0.832 28.864 29.700 -0.007 0.000 0.746 31 E HN 0.639 nan 8.360 nan 0.000 0.450 32 L N -0.084 121.139 121.223 0.000 0.000 1.990 32 L HA -0.280 4.060 4.340 0.000 0.000 0.213 32 L C 2.519 179.386 176.870 -0.005 0.000 1.072 32 L CA 1.549 56.384 54.840 -0.008 0.000 0.755 32 L CB -0.721 41.343 42.059 0.009 0.000 0.889 32 L HN 0.258 nan 8.230 nan 0.000 0.432 33 A N -0.301 122.526 122.820 0.011 0.000 1.859 33 A HA -0.255 4.065 4.320 0.000 0.000 0.217 33 A C 2.349 179.933 177.584 -0.000 0.000 1.198 33 A CA 1.775 53.818 52.037 0.010 0.000 0.629 33 A CB -0.639 18.372 19.000 0.019 0.000 0.830 33 A HN 0.294 nan 8.150 nan 0.000 0.446 34 R N -0.950 119.557 120.500 0.012 0.000 2.140 34 R HA -0.220 4.120 4.340 0.000 0.000 0.250 34 R C 2.324 178.653 176.300 0.049 0.000 1.150 34 R CA 2.097 58.211 56.100 0.024 0.000 0.966 34 R CB -0.538 29.791 30.300 0.049 0.000 0.869 34 R HN 0.456 nan 8.270 nan 0.000 0.445 35 R N 0.371 120.921 120.500 0.084 0.000 2.070 35 R HA -0.045 4.295 4.340 0.000 0.000 0.232 35 R C 2.322 178.616 176.300 -0.011 0.000 1.138 35 R CA 1.042 57.219 56.100 0.129 0.000 0.936 35 R CB -0.826 29.462 30.300 -0.021 0.000 0.839 35 R HN 0.082 nan 8.270 nan 0.000 0.429 36 L N 0.501 121.689 121.223 -0.059 0.000 1.990 36 L HA -0.189 4.151 4.340 0.000 0.000 0.213 36 L C 2.268 179.073 176.870 -0.108 0.000 1.072 36 L CA 1.891 56.667 54.840 -0.107 0.000 0.755 36 L CB -1.052 40.956 42.059 -0.086 0.000 0.889 36 L HN 0.269 nan 8.230 nan 0.000 0.432 37 R N -0.337 120.114 120.500 -0.082 0.000 2.328 37 R HA -0.035 4.305 4.340 0.000 0.000 0.207 37 R C 1.031 177.250 176.300 -0.136 0.000 1.056 37 R CA 0.664 56.713 56.100 -0.085 0.000 1.016 37 R CB -0.153 30.115 30.300 -0.054 0.000 0.872 37 R HN 0.558 nan 8.270 nan 0.000 0.471 38 G N 1.493 110.165 108.800 -0.213 0.000 2.249 38 G HA2 -0.360 3.600 3.960 0.000 0.000 0.273 38 G HA3 -0.360 3.600 3.960 0.000 0.000 0.273 38 G C 0.593 175.243 174.900 -0.417 0.000 1.036 38 G CA 0.795 45.634 45.100 -0.436 0.000 0.824 38 G HN 0.371 nan 8.290 nan 0.000 0.504 39 K N 0.327 120.575 120.400 -0.254 0.000 2.280 39 K HA -0.086 4.234 4.320 0.000 0.000 0.202 39 K C 2.132 178.669 176.600 -0.106 0.000 1.047 39 K CA 2.126 58.336 56.287 -0.129 0.000 0.942 39 K CB -0.283 32.187 32.500 -0.050 0.000 0.739 39 K HN 0.862 nan 8.250 nan 0.000 0.457 40 H N -1.711 117.344 119.070 -0.025 0.000 2.428 40 H HA 0.177 4.733 4.556 0.000 0.000 0.296 40 H C 0.711 176.033 175.328 -0.009 0.000 1.062 40 H CA 0.673 56.706 56.048 -0.025 0.000 1.350 40 H CB -0.121 29.612 29.762 -0.048 0.000 1.403 40 H HN -0.017 nan 8.280 nan 0.000 0.533 41 K N 0.355 120.656 120.400 -0.164 0.000 2.948 41 K HA 0.478 4.798 4.320 0.000 0.000 0.323 41 K C 0.538 177.138 176.600 0.000 0.000 1.015 41 K CA -0.037 56.254 56.287 0.007 0.000 1.117 41 K CB 0.110 32.575 32.500 -0.057 0.000 1.264 41 K HN 0.253 nan 8.250 nan 0.000 0.486 42 A N 1.687 124.519 122.820 0.020 0.000 3.260 42 A HA 0.018 4.338 4.320 0.000 0.000 0.268 42 A C 0.884 178.532 177.584 0.106 0.000 1.491 42 A CA -0.089 51.979 52.037 0.052 0.000 1.181 42 A CB -0.561 18.447 19.000 0.013 0.000 1.137 42 A HN 0.678 nan 8.150 nan 0.000 0.642 43 E N 0.321 120.548 120.200 0.044 0.000 2.444 43 E HA -0.238 4.112 4.350 0.000 0.000 0.205 43 E C -0.059 176.624 176.600 0.138 0.000 1.054 43 E CA 0.363 56.784 56.400 0.036 0.000 0.873 43 E CB -0.219 29.463 29.700 -0.029 0.000 0.793 43 E HN 0.781 nan 8.360 nan 0.000 0.549 44 Y N 0.885 121.218 120.300 0.054 0.000 2.764 44 Y HA -0.149 4.401 4.550 0.000 0.000 0.390 44 Y C -0.126 175.778 175.900 0.007 0.000 1.406 44 Y CA 1.049 59.197 58.100 0.081 0.000 1.916 44 Y CB -0.311 38.276 38.460 0.210 0.000 1.392 44 Y HN -0.054 nan 8.280 nan 0.000 0.447 45 T N 5.270 119.936 114.554 0.187 0.000 5.011 45 T HA 0.037 4.387 4.350 0.000 0.000 0.146 45 T C -2.160 172.368 174.700 -0.286 0.000 0.520 45 T CA -0.414 61.539 62.100 -0.244 0.000 0.607 45 T CB -0.562 68.092 68.868 -0.357 0.000 0.856 45 T HN 0.405 nan 8.240 nan 0.000 0.335 46 P HA -0.107 nan 4.420 nan 0.000 0.223 46 P C 0.600 177.883 177.300 -0.029 0.000 1.140 46 P CA 1.411 64.487 63.100 -0.040 0.000 0.783 46 P CB -0.280 31.439 31.700 0.031 0.000 0.759 47 H N -3.652 115.425 119.070 0.012 0.000 2.507 47 H HA 0.496 5.052 4.556 0.000 0.000 0.294 47 H C -0.415 174.904 175.328 -0.016 0.000 1.064 47 H CA -0.712 55.334 56.048 -0.004 0.000 1.138 47 H CB -0.426 29.333 29.762 -0.006 0.000 1.515 47 H HN -0.192 nan 8.280 nan 0.000 0.547 48 V N 0.661 120.488 119.914 -0.145 0.000 2.777 48 V HA 0.093 4.213 4.120 0.000 0.000 0.306 48 V C -0.831 175.220 176.094 -0.072 0.000 1.112 48 V CA -1.118 61.129 62.300 -0.088 0.000 0.917 48 V CB 2.237 33.965 31.823 -0.158 0.000 1.018 48 V HN 0.325 nan 8.190 nan 0.000 0.426 49 D N 3.534 123.909 120.400 -0.041 0.000 2.348 49 D HA 0.238 4.878 4.640 0.000 0.000 0.259 49 D C 0.439 176.709 176.300 -0.050 0.000 1.296 49 D CA 0.274 54.242 54.000 -0.053 0.000 0.931 49 D CB 0.714 41.482 40.800 -0.053 0.000 1.067 49 D HN 0.730 nan 8.370 nan 0.000 0.503 50 T N 1.445 115.961 114.554 -0.063 0.000 3.401 50 T HA 0.666 5.016 4.350 0.000 0.000 0.341 50 T C 0.153 174.802 174.700 -0.084 0.000 1.674 50 T CA -0.799 61.274 62.100 -0.044 0.000 1.600 50 T CB 0.590 69.441 68.868 -0.028 0.000 0.974 50 T HN 0.243 nan 8.240 nan 0.000 0.672 51 G N 0.677 109.428 108.800 -0.082 0.000 2.690 51 G HA2 0.585 4.545 3.960 0.000 0.000 0.291 51 G HA3 0.585 4.545 3.960 0.000 0.000 0.291 51 G C -1.342 173.541 174.900 -0.028 0.000 1.403 51 G CA -0.897 44.146 45.100 -0.095 0.000 0.864 51 G HN 0.334 nan 8.290 nan 0.000 0.480 52 D N -0.532 119.906 120.400 0.063 0.000 2.449 52 D HA 0.007 4.647 4.640 0.000 0.000 0.236 52 D C 0.050 176.311 176.300 -0.065 0.000 1.149 52 D CA 0.493 54.557 54.000 0.106 0.000 0.878 52 D CB 0.874 41.638 40.800 -0.060 0.000 1.198 52 D HN 0.344 nan 8.370 nan 0.000 0.446 53 Y N 0.604 120.775 120.300 -0.215 0.000 2.496 53 Y HA 0.094 4.644 4.550 0.000 0.000 0.313 53 Y C 0.846 176.435 175.900 -0.517 0.000 1.184 53 Y CA -0.725 56.995 58.100 -0.633 0.000 1.275 53 Y CB -0.175 37.363 38.460 -1.537 0.000 1.103 53 Y HN 0.302 nan 8.280 nan 0.000 0.513 54 I N 2.454 122.974 120.570 -0.084 0.000 3.163 54 I HA -0.174 3.996 4.170 0.000 0.000 0.332 54 I C 0.009 176.097 176.117 -0.049 0.000 1.205 54 I CA 0.447 61.744 61.300 -0.004 0.000 1.473 54 I CB -0.135 37.822 38.000 -0.071 0.000 1.300 54 I HN 0.248 nan 8.210 nan 0.000 0.532 55 I N 6.719 127.325 120.570 0.061 0.000 2.478 55 I HA 0.549 4.719 4.170 0.000 0.000 0.287 55 I C -0.451 175.728 176.117 0.103 0.000 1.042 55 I CA -1.035 60.328 61.300 0.105 0.000 1.067 55 I CB 1.488 39.655 38.000 0.279 0.000 1.233 55 I HN 0.291 nan 8.210 nan 0.000 0.431 56 V N 5.529 125.501 119.914 0.096 0.000 3.237 56 V HA 0.114 4.234 4.120 0.000 0.000 0.305 56 V C 0.667 176.830 176.094 0.114 0.000 1.096 56 V CA -0.005 62.346 62.300 0.085 0.000 1.130 56 V CB 1.494 33.363 31.823 0.077 0.000 1.048 56 V HN 0.795 nan 8.190 nan 0.000 0.484 57 L N 1.475 122.745 121.223 0.078 0.000 3.277 57 L HA 0.334 4.674 4.340 0.000 0.000 0.178 57 L C 1.695 178.627 176.870 0.103 0.000 1.384 57 L CA 0.918 55.800 54.840 0.070 0.000 1.254 57 L CB -0.391 41.674 42.059 0.011 0.000 1.593 57 L HN 0.675 nan 8.230 nan 0.000 0.748 58 N N 0.012 118.755 118.700 0.071 0.000 2.025 58 N HA -0.035 4.705 4.740 0.000 0.000 0.194 58 N C 1.296 176.850 175.510 0.073 0.000 1.069 58 N CA 2.142 55.235 53.050 0.072 0.000 0.855 58 N CB -0.365 38.154 38.487 0.055 0.000 1.054 58 N HN 0.577 nan 8.380 nan 0.000 0.427 59 A N 0.154 123.015 122.820 0.068 0.000 3.292 59 A HA -0.307 4.013 4.320 0.000 0.000 0.241 59 A C 1.260 178.884 177.584 0.067 0.000 0.569 59 A CA 2.043 54.122 52.037 0.070 0.000 1.149 59 A CB -2.627 16.412 19.000 0.064 0.000 1.321 59 A HN 0.675 nan 8.150 nan 0.000 0.679 60 D N -0.184 120.248 120.400 0.053 0.000 2.392 60 D HA -0.028 4.612 4.640 0.000 0.000 0.228 60 D C 0.866 177.205 176.300 0.066 0.000 1.003 60 D CA 1.378 55.404 54.000 0.043 0.000 0.917 60 D CB -0.249 40.570 40.800 0.032 0.000 0.890 60 D HN 0.727 nan 8.370 nan 0.000 0.532 61 K N 0.355 120.802 120.400 0.077 0.000 2.734 61 K HA 0.173 4.493 4.320 0.000 0.000 0.200 61 K C -0.263 176.391 176.600 0.091 0.000 1.120 61 K CA -0.359 55.977 56.287 0.080 0.000 1.067 61 K CB 2.080 34.615 32.500 0.058 0.000 0.771 61 K HN -0.048 nan 8.250 nan 0.000 0.481 62 V N 1.115 121.102 119.914 0.123 0.000 2.881 62 V HA 0.517 4.637 4.120 0.000 0.000 0.303 62 V C 0.044 176.218 176.094 0.134 0.000 1.070 62 V CA -0.218 62.158 62.300 0.128 0.000 1.074 62 V CB 1.139 33.055 31.823 0.155 0.000 1.012 62 V HN 0.374 nan 8.190 nan 0.000 0.482 63 A N 4.295 127.161 122.820 0.076 0.000 2.246 63 A HA 0.643 4.963 4.320 0.000 0.000 0.291 63 A C 0.525 178.089 177.584 -0.035 0.000 1.103 63 A CA 0.339 52.385 52.037 0.014 0.000 0.844 63 A CB 1.577 20.577 19.000 -0.000 0.000 1.136 63 A HN 1.417 nan 8.150 nan 0.000 0.500 64 V N -1.185 118.638 119.914 -0.153 0.000 3.221 64 V HA 0.274 4.394 4.120 0.000 0.000 0.254 64 V C 0.555 176.541 176.094 -0.179 0.000 1.586 64 V CA 1.566 63.714 62.300 -0.253 0.000 1.074 64 V CB -0.566 30.825 31.823 -0.721 0.000 0.912 64 V HN 1.614 nan 8.190 nan 0.000 0.426 65 T N -0.577 113.889 114.554 -0.146 0.000 0.541 65 T HA 0.184 4.534 4.350 0.000 0.000 0.774 65 T C 0.609 175.243 174.700 -0.111 0.000 0.992 65 T CA 0.789 62.829 62.100 -0.100 0.000 4.077 65 T CB -1.221 67.606 68.868 -0.067 0.000 2.303 65 T HN 2.346 nan 8.240 nan 0.000 0.398 66 G N 2.566 111.320 108.800 -0.076 0.000 2.578 66 G HA2 -0.315 3.645 3.960 0.000 0.000 0.284 66 G HA3 -0.315 3.645 3.960 0.000 0.000 0.284 66 G C 0.472 175.324 174.900 -0.080 0.000 1.283 66 G CA 0.798 45.857 45.100 -0.068 0.000 0.944 66 G HN 1.077 nan 8.290 nan 0.000 0.558 67 N N 0.676 119.333 118.700 -0.072 0.000 2.280 67 N HA 0.047 4.787 4.740 0.000 0.000 0.192 67 N C 1.947 177.403 175.510 -0.090 0.000 1.109 67 N CA 0.662 53.672 53.050 -0.067 0.000 0.855 67 N CB 0.263 38.726 38.487 -0.040 0.000 0.974 67 N HN 0.632 nan 8.380 nan 0.000 0.482 68 K N 0.994 121.315 120.400 -0.133 0.000 2.144 68 K HA -0.209 4.111 4.320 0.000 0.000 0.209 68 K C 1.864 178.335 176.600 -0.215 0.000 1.047 68 K CA 1.136 57.318 56.287 -0.176 0.000 0.927 68 K CB -0.029 32.321 32.500 -0.250 0.000 0.716 68 K HN -0.019 nan 8.250 nan 0.000 0.454 69 R N 0.773 121.105 120.500 -0.279 0.000 2.140 69 R HA -0.158 4.182 4.340 0.000 0.000 0.250 69 R C 1.755 178.081 176.300 0.043 0.000 1.150 69 R CA 2.312 58.291 56.100 -0.202 0.000 0.966 69 R CB -0.404 29.830 30.300 -0.110 0.000 0.869 69 R HN 0.471 nan 8.270 nan 0.000 0.445 70 T N -4.886 109.676 114.554 0.014 0.000 3.145 70 T HA 0.271 4.621 4.350 0.000 0.000 0.281 70 T C -0.335 174.381 174.700 0.027 0.000 1.003 70 T CA -0.254 61.874 62.100 0.047 0.000 0.901 70 T CB 0.458 69.344 68.868 0.030 0.000 1.112 70 T HN 0.021 nan 8.240 nan 0.000 0.535 71 D N 0.316 120.718 120.400 0.004 0.000 2.673 71 D HA 0.300 4.940 4.640 0.000 0.000 0.278 71 D C 0.862 177.143 176.300 -0.032 0.000 1.393 71 D CA -0.402 53.591 54.000 -0.011 0.000 0.805 71 D CB 0.656 41.443 40.800 -0.022 0.000 1.110 71 D HN -0.008 nan 8.370 nan 0.000 0.476 72 K N 0.188 120.577 120.400 -0.019 0.000 3.063 72 K HA 0.355 4.675 4.320 0.000 0.000 0.353 72 K C 1.168 177.657 176.600 -0.185 0.000 1.008 72 K CA 0.285 56.510 56.287 -0.103 0.000 1.228 72 K CB 0.090 32.578 32.500 -0.020 0.000 1.165 72 K HN 0.012 nan 8.250 nan 0.000 0.495 73 V N -4.786 114.898 119.914 -0.384 0.000 6.112 73 V HA 0.231 4.351 4.120 0.000 0.000 0.080 73 V C -0.640 175.172 176.094 -0.470 0.000 0.918 73 V CA -0.522 61.514 62.300 -0.441 0.000 1.053 73 V CB -0.483 31.175 31.823 -0.275 0.000 1.753 73 V HN 0.652 nan 8.190 nan 0.000 0.618 74 Y N 0.564 120.722 120.300 -0.237 0.000 2.872 74 Y HA -0.134 4.416 4.550 0.000 0.000 0.080 74 Y C -0.652 175.121 175.900 -0.211 0.000 2.012 74 Y CA -0.008 58.002 58.100 -0.149 0.000 1.094 74 Y CB -1.842 36.549 38.460 -0.115 0.000 1.753 74 Y HN 0.547 nan 8.280 nan 0.000 0.311 75 Y N 2.471 122.902 120.300 0.218 0.000 2.457 75 Y HA 0.709 5.259 4.550 0.000 0.000 0.333 75 Y C 0.604 176.654 175.900 0.249 0.000 1.119 75 Y CA -0.637 57.578 58.100 0.191 0.000 1.143 75 Y CB 1.470 39.999 38.460 0.114 0.000 1.230 75 Y HN 0.450 nan 8.280 nan 0.000 0.469 76 H N 0.762 119.989 119.070 0.263 0.000 3.140 76 H HA 0.210 4.766 4.556 0.000 0.000 0.336 76 H C -2.132 173.311 175.328 0.190 0.000 1.142 76 H CA -0.702 55.453 56.048 0.180 0.000 1.308 76 H CB 0.820 30.644 29.762 0.104 0.000 1.970 76 H HN 0.878 nan 8.280 nan 0.000 0.521 77 H N 2.868 121.828 119.070 -0.184 0.000 2.467 77 H HA 0.134 4.690 4.556 0.000 0.000 0.331 77 H C 0.712 175.914 175.328 -0.209 0.000 1.120 77 H CA 0.584 56.501 56.048 -0.218 0.000 1.270 77 H CB 1.844 31.568 29.762 -0.063 0.000 1.466 77 H HN 0.831 nan 8.280 nan 0.000 0.504 78 T N 0.511 114.725 114.554 -0.566 0.000 3.129 78 T HA 0.112 4.462 4.350 0.000 0.000 0.251 78 T C 1.244 175.922 174.700 -0.036 0.000 1.117 78 T CA 0.473 62.428 62.100 -0.242 0.000 1.034 78 T CB -0.165 68.557 68.868 -0.242 0.000 0.968 78 T HN 0.852 nan 8.240 nan 0.000 0.526 79 G N 0.714 109.456 108.800 -0.097 0.000 2.176 79 G HA2 -0.207 3.753 3.960 0.000 0.000 0.252 79 G HA3 -0.207 3.753 3.960 0.000 0.000 0.252 79 G C -0.142 174.786 174.900 0.047 0.000 1.024 79 G CA 0.468 45.666 45.100 0.164 0.000 0.755 79 G HN 0.764 nan 8.290 nan 0.000 0.507 80 H N -2.004 116.982 119.070 -0.141 0.000 3.024 80 H HA 0.663 5.219 4.556 0.000 0.000 0.305 80 H C 1.638 176.968 175.328 0.003 0.000 1.506 80 H CA -0.311 55.702 56.048 -0.057 0.000 1.324 80 H CB 0.712 30.416 29.762 -0.096 0.000 1.925 80 H HN 0.066 nan 8.280 nan 0.000 0.661 81 I N -0.020 120.638 120.570 0.147 0.000 2.280 81 I HA -0.349 3.821 4.170 0.000 0.000 0.226 81 I C 1.655 177.840 176.117 0.112 0.000 0.970 81 I CA 2.777 64.136 61.300 0.099 0.000 1.279 81 I CB -0.531 37.516 38.000 0.077 0.000 0.984 81 I HN 0.740 nan 8.210 nan 0.000 0.382 82 G N -1.454 107.391 108.800 0.076 0.000 2.576 82 G HA2 0.300 4.260 3.960 0.000 0.000 0.210 82 G HA3 0.300 4.260 3.960 0.000 0.000 0.210 82 G C 1.152 176.090 174.900 0.065 0.000 1.143 82 G CA 0.700 45.850 45.100 0.083 0.000 0.819 82 G HN 0.935 nan 8.290 nan 0.000 0.534 83 G N 1.152 109.890 108.800 -0.104 0.000 2.685 83 G HA2 -0.278 3.682 3.960 0.000 0.000 0.357 83 G HA3 -0.278 3.682 3.960 0.000 0.000 0.357 83 G C 0.695 175.512 174.900 -0.139 0.000 1.272 83 G CA 0.878 45.781 45.100 -0.330 0.000 0.972 83 G HN 1.528 nan 8.290 nan 0.000 0.550 84 I N 0.006 120.547 120.570 -0.048 0.000 4.803 84 I HA -0.157 4.013 4.170 0.000 0.000 0.126 84 I C 0.333 176.492 176.117 0.069 0.000 1.178 84 I CA 0.859 62.242 61.300 0.138 0.000 2.663 84 I CB -0.617 37.512 38.000 0.214 0.000 1.913 84 I HN 0.603 nan 8.210 nan 0.000 0.326 85 K N 7.610 128.014 120.400 0.008 0.000 2.166 85 K HA 0.739 5.059 4.320 0.000 0.000 0.245 85 K C -0.300 176.434 176.600 0.224 0.000 0.967 85 K CA -0.720 55.630 56.287 0.106 0.000 0.863 85 K CB 1.775 34.340 32.500 0.107 0.000 1.107 85 K HN 0.687 nan 8.250 nan 0.000 0.436 86 Q N -1.162 118.718 119.800 0.134 0.000 2.418 86 Q HA 0.767 5.107 4.340 0.000 0.000 0.282 86 Q C -1.669 174.322 176.000 -0.015 0.000 1.044 86 Q CA -1.306 54.481 55.803 -0.026 0.000 0.813 86 Q CB 2.301 30.911 28.738 -0.214 0.000 1.428 86 Q HN 0.517 nan 8.270 nan 0.000 0.402 87 A N 1.498 124.299 122.820 -0.033 0.000 2.611 87 A HA 0.464 4.784 4.320 0.000 0.000 0.282 87 A C -0.346 177.276 177.584 0.064 0.000 1.114 87 A CA -0.453 51.593 52.037 0.014 0.000 0.800 87 A CB 1.649 20.654 19.000 0.010 0.000 1.325 87 A HN 0.680 nan 8.150 nan 0.000 0.411 88 T N 0.964 115.540 114.554 0.037 0.000 2.856 88 T HA 0.139 4.489 4.350 0.000 0.000 0.329 88 T C 1.264 176.077 174.700 0.189 0.000 1.094 88 T CA 0.775 62.922 62.100 0.079 0.000 1.112 88 T CB -0.182 68.724 68.868 0.062 0.000 1.009 88 T HN 0.698 nan 8.240 nan 0.000 0.550 89 F N 2.218 122.226 119.950 0.097 0.000 2.045 89 F HA -0.177 4.350 4.527 0.000 0.000 0.297 89 F C 2.494 178.352 175.800 0.097 0.000 1.114 89 F CA 2.717 60.818 58.000 0.168 0.000 1.207 89 F CB -0.416 38.643 39.000 0.098 0.000 0.964 89 F HN 0.910 nan 8.300 nan 0.000 0.486 90 E N -0.127 120.291 120.200 0.362 0.000 2.114 90 E HA -0.302 4.048 4.350 0.000 0.000 0.199 90 E C 2.141 178.788 176.600 0.079 0.000 1.008 90 E CA 1.925 58.454 56.400 0.216 0.000 0.810 90 E CB -0.270 29.524 29.700 0.156 0.000 0.739 90 E HN 0.639 nan 8.360 nan 0.000 0.456 91 E N -0.406 119.829 120.200 0.059 0.000 2.051 91 E HA -0.196 4.154 4.350 0.000 0.000 0.192 91 E C 2.239 178.817 176.600 -0.037 0.000 0.991 91 E CA 1.181 57.589 56.400 0.015 0.000 0.799 91 E CB -0.049 29.663 29.700 0.021 0.000 0.748 91 E HN 0.347 nan 8.360 nan 0.000 0.449 92 M N 0.175 119.729 119.600 -0.077 0.000 2.086 92 M HA -0.154 4.326 4.480 0.000 0.000 0.261 92 M C 2.473 178.651 176.300 -0.204 0.000 1.067 92 M CA 1.020 56.213 55.300 -0.179 0.000 1.116 92 M CB -0.589 31.831 32.600 -0.300 0.000 1.348 92 M HN 0.152 nan 8.290 nan 0.000 0.407 93 I N 0.881 121.307 120.570 -0.240 0.000 2.399 93 I HA -0.243 3.927 4.170 0.000 0.000 0.254 93 I C 2.426 178.496 176.117 -0.079 0.000 1.146 93 I CA 1.260 62.453 61.300 -0.179 0.000 1.412 93 I CB -0.459 37.483 38.000 -0.096 0.000 1.076 93 I HN 0.209 nan 8.210 nan 0.000 0.432 94 A N 0.566 123.353 122.820 -0.055 0.000 1.873 94 A HA -0.083 4.237 4.320 0.000 0.000 0.215 94 A C 1.086 178.646 177.584 -0.041 0.000 1.186 94 A CA 1.313 53.333 52.037 -0.029 0.000 0.616 94 A CB -0.343 18.647 19.000 -0.016 0.000 0.823 94 A HN 0.482 nan 8.150 nan 0.000 0.442 95 R N -2.022 118.442 120.500 -0.061 0.000 2.451 95 R HA 0.686 5.026 4.340 0.000 0.000 0.307 95 R C -0.546 175.700 176.300 -0.090 0.000 0.965 95 R CA -0.704 55.359 56.100 -0.062 0.000 0.865 95 R CB 0.725 30.994 30.300 -0.052 0.000 1.174 95 R HN 0.262 nan 8.270 nan 0.000 0.455 96 R N 1.503 121.954 120.500 -0.081 0.000 3.125 96 R HA -0.094 4.246 4.340 0.000 0.000 0.258 96 R C -2.013 174.212 176.300 -0.125 0.000 0.968 96 R CA 0.135 56.178 56.100 -0.095 0.000 0.656 96 R CB -1.168 29.069 30.300 -0.105 0.000 1.251 96 R HN 0.546 nan 8.270 nan 0.000 0.428 97 P HA -0.100 nan 4.420 nan 0.000 0.226 97 P C 0.762 177.999 177.300 -0.105 0.000 1.153 97 P CA 0.853 63.875 63.100 -0.131 0.000 0.777 97 P CB 0.292 31.945 31.700 -0.079 0.000 0.794 98 E N -0.014 120.143 120.200 -0.071 0.000 2.118 98 E HA -0.192 4.158 4.350 0.000 0.000 0.195 98 E C 1.973 178.548 176.600 -0.042 0.000 0.992 98 E CA 1.235 57.611 56.400 -0.040 0.000 0.804 98 E CB -0.640 29.035 29.700 -0.042 0.000 0.741 98 E HN 0.341 nan 8.360 nan 0.000 0.458 99 R N 0.179 120.623 120.500 -0.093 0.000 2.096 99 R HA -0.055 4.285 4.340 0.000 0.000 0.235 99 R C 2.268 178.469 176.300 -0.165 0.000 1.127 99 R CA 1.294 57.322 56.100 -0.120 0.000 0.968 99 R CB -0.850 29.332 30.300 -0.198 0.000 0.861 99 R HN 0.058 nan 8.270 nan 0.000 0.440 100 V N 1.936 121.710 119.914 -0.235 0.000 2.511 100 V HA -0.256 3.864 4.120 0.000 0.000 0.257 100 V C 2.107 178.178 176.094 -0.039 0.000 1.088 100 V CA 1.592 63.751 62.300 -0.234 0.000 1.098 100 V CB -0.491 31.168 31.823 -0.274 0.000 0.674 100 V HN 0.318 nan 8.190 nan 0.000 0.470 101 I N -1.309 119.260 120.570 -0.002 0.000 3.039 101 I HA 0.039 4.209 4.170 0.000 0.000 0.270 101 I C 2.326 178.505 176.117 0.104 0.000 1.150 101 I CA 0.546 61.884 61.300 0.064 0.000 1.448 101 I CB -1.263 36.778 38.000 0.068 0.000 1.197 101 I HN 0.309 nan 8.210 nan 0.000 0.450 102 E N 1.579 121.855 120.200 0.126 0.000 2.114 102 E HA -0.246 4.104 4.350 0.000 0.000 0.199 102 E C 2.116 178.787 176.600 0.118 0.000 1.008 102 E CA 2.110 58.699 56.400 0.315 0.000 0.810 102 E CB -0.181 29.705 29.700 0.310 0.000 0.739 102 E HN 0.617 nan 8.360 nan 0.000 0.456 103 I N -1.844 118.714 120.570 -0.020 0.000 2.585 103 I HA 0.096 4.266 4.170 0.000 0.000 0.254 103 I C 2.276 178.402 176.117 0.015 0.000 1.129 103 I CA 1.024 62.281 61.300 -0.071 0.000 1.455 103 I CB -0.424 37.518 38.000 -0.097 0.000 1.111 103 I HN -0.130 nan 8.210 nan 0.000 0.433 104 A N 1.705 124.562 122.820 0.062 0.000 1.978 104 A HA -0.119 4.201 4.320 0.000 0.000 0.220 104 A C 2.417 180.051 177.584 0.083 0.000 1.170 104 A CA 2.710 54.808 52.037 0.101 0.000 0.636 104 A CB -1.250 17.824 19.000 0.124 0.000 0.810 104 A HN 0.541 nan 8.150 nan 0.000 0.448 105 V N -2.675 117.295 119.914 0.094 0.000 2.599 105 V HA 0.029 4.149 4.120 0.000 0.000 0.245 105 V C 2.134 178.279 176.094 0.085 0.000 1.046 105 V CA 2.101 64.463 62.300 0.104 0.000 1.065 105 V CB -0.709 31.206 31.823 0.152 0.000 0.703 105 V HN 0.326 nan 8.190 nan 0.000 0.464 106 K N 2.265 122.688 120.400 0.039 0.000 2.280 106 K HA 0.068 4.388 4.320 0.000 0.000 0.202 106 K C 1.908 178.485 176.600 -0.038 0.000 1.047 106 K CA 1.592 57.835 56.287 -0.073 0.000 0.942 106 K CB -0.993 31.320 32.500 -0.311 0.000 0.739 106 K HN 0.550 nan 8.250 nan 0.000 0.457 107 G N -0.173 108.627 108.800 0.000 0.000 2.464 107 G HA2 -0.107 3.853 3.960 0.000 0.000 0.217 107 G HA3 -0.107 3.853 3.960 0.000 0.000 0.217 107 G C 1.270 176.182 174.900 0.020 0.000 1.138 107 G CA 0.461 45.570 45.100 0.016 0.000 0.793 107 G HN 0.185 nan 8.290 nan 0.000 0.539 108 M N 0.221 119.837 119.600 0.028 0.000 2.248 108 M HA 0.287 4.767 4.480 0.000 0.000 0.265 108 M C 1.255 177.567 176.300 0.019 0.000 1.079 108 M CA 0.218 55.533 55.300 0.026 0.000 1.150 108 M CB -0.998 31.622 32.600 0.033 0.000 1.366 108 M HN -0.001 nan 8.290 nan 0.000 0.433 109 L N 2.715 123.952 121.223 0.023 0.000 2.499 109 L HA 0.030 4.370 4.340 0.000 0.000 0.281 109 L C -1.737 175.137 176.870 0.006 0.000 1.234 109 L CA -1.043 53.808 54.840 0.019 0.000 0.839 109 L CB -0.375 41.706 42.059 0.035 0.000 1.104 109 L HN 0.052 nan 8.230 nan 0.000 0.500 110 P HA 0.275 nan 4.420 nan 0.000 0.280 110 P C -0.609 176.692 177.300 0.001 0.000 1.272 110 P CA -0.636 62.465 63.100 0.003 0.000 0.819 110 P CB 1.415 33.117 31.700 0.004 0.000 1.122 111 K N -0.387 120.014 120.400 0.001 0.000 2.334 111 K HA -0.244 4.076 4.320 0.000 0.000 0.118 111 K C 1.377 177.975 176.600 -0.004 0.000 1.375 111 K CA 1.945 58.232 56.287 0.001 0.000 0.671 111 K CB -1.977 30.526 32.500 0.006 0.000 0.495 111 K HN 0.742 nan 8.250 nan 0.000 1.014 112 G N -1.296 107.503 108.800 -0.002 0.000 2.619 112 G HA2 0.140 4.100 3.960 0.000 0.000 0.201 112 G HA3 0.140 4.100 3.960 0.000 0.000 0.201 112 G C -1.772 173.130 174.900 0.004 0.000 1.188 112 G CA 0.378 45.475 45.100 -0.005 0.000 0.663 112 G HN 0.457 nan 8.290 nan 0.000 0.757 113 P HA -0.093 nan 4.420 nan 0.000 0.205 113 P C 2.022 179.332 177.300 0.016 0.000 1.181 113 P CA 0.825 63.932 63.100 0.012 0.000 0.933 113 P CB -0.138 31.569 31.700 0.012 0.000 0.775 114 L N -0.238 120.995 121.223 0.017 0.000 2.191 114 L HA 0.008 4.348 4.340 0.000 0.000 0.212 114 L C 2.488 179.366 176.870 0.013 0.000 1.103 114 L CA 2.179 57.029 54.840 0.016 0.000 0.769 114 L CB -1.471 40.601 42.059 0.022 0.000 0.908 114 L HN 0.015 nan 8.230 nan 0.000 0.438 115 G N -0.735 108.073 108.800 0.014 0.000 2.484 115 G HA2 -0.353 3.607 3.960 0.000 0.000 0.215 115 G HA3 -0.353 3.607 3.960 0.000 0.000 0.215 115 G C 1.684 176.606 174.900 0.037 0.000 1.219 115 G CA 0.755 45.865 45.100 0.016 0.000 0.791 115 G HN 0.350 nan 8.290 nan 0.000 0.550 116 R N 1.068 121.589 120.500 0.034 0.000 2.159 116 R HA 0.044 4.384 4.340 0.000 0.000 0.237 116 R C 2.622 178.979 176.300 0.095 0.000 1.131 116 R CA 1.600 57.742 56.100 0.070 0.000 0.982 116 R CB -0.686 29.635 30.300 0.035 0.000 0.868 116 R HN 0.277 nan 8.270 nan 0.000 0.453 117 A N -0.407 122.441 122.820 0.046 0.000 2.125 117 A HA -0.123 4.197 4.320 0.000 0.000 0.219 117 A C 1.932 179.507 177.584 -0.014 0.000 1.156 117 A CA 1.589 53.638 52.037 0.021 0.000 0.671 117 A CB -0.363 18.643 19.000 0.011 0.000 0.794 117 A HN 0.419 nan 8.150 nan 0.000 0.459 118 M N -2.950 116.648 119.600 -0.003 0.000 2.556 118 M HA 0.163 4.643 4.480 0.000 0.000 0.264 118 M C 1.965 178.230 176.300 -0.059 0.000 1.163 118 M CA 0.675 55.938 55.300 -0.063 0.000 1.186 118 M CB -0.233 32.340 32.600 -0.045 0.000 1.321 118 M HN 0.463 nan 8.290 nan 0.000 0.485 119 F N 2.851 122.743 119.950 -0.096 0.000 2.161 119 F HA -0.241 4.286 4.527 0.000 0.000 0.300 119 F C 2.455 178.200 175.800 -0.092 0.000 1.089 119 F CA 1.756 59.706 58.000 -0.084 0.000 1.282 119 F CB -0.145 38.823 39.000 -0.053 0.000 1.010 119 F HN 0.032 nan 8.300 nan 0.000 0.485 120 R N 0.545 120.982 120.500 -0.106 0.000 2.211 120 R HA -0.168 4.172 4.340 0.000 0.000 0.240 120 R C 1.814 177.942 176.300 -0.286 0.000 1.144 120 R CA 1.591 57.585 56.100 -0.177 0.000 0.992 120 R CB -0.805 29.486 30.300 -0.016 0.000 0.869 120 R HN 0.349 nan 8.270 nan 0.000 0.462 121 K N 1.202 121.374 120.400 -0.380 0.000 2.031 121 K HA 0.026 4.346 4.320 0.000 0.000 0.205 121 K C 1.185 177.498 176.600 -0.479 0.000 1.049 121 K CA 0.348 56.295 56.287 -0.565 0.000 0.939 121 K CB -0.157 31.846 32.500 -0.828 0.000 0.717 121 K HN 0.133 nan 8.250 nan 0.000 0.438 122 L N 2.046 122.996 121.223 -0.456 0.000 2.453 122 L HA 0.012 4.352 4.340 0.000 0.000 0.272 122 L C -0.008 176.653 176.870 -0.349 0.000 1.182 122 L CA -0.053 54.567 54.840 -0.366 0.000 0.858 122 L CB 0.572 42.439 42.059 -0.320 0.000 1.120 122 L HN -0.086 nan 8.230 nan 0.000 0.474 123 K N 2.850 123.176 120.400 -0.123 0.000 2.512 123 K HA 0.659 4.979 4.320 0.000 0.000 0.272 123 K C 0.210 176.836 176.600 0.043 0.000 1.033 123 K CA 0.233 56.535 56.287 0.025 0.000 1.096 123 K CB 1.037 33.764 32.500 0.378 0.000 1.498 123 K HN 0.534 nan 8.250 nan 0.000 0.629 124 V N -5.094 114.903 119.914 0.139 0.000 5.811 124 V HA 0.397 4.517 4.120 0.000 0.000 0.099 124 V C -0.814 175.441 176.094 0.269 0.000 1.053 124 V CA -0.681 61.691 62.300 0.120 0.000 1.006 124 V CB -0.824 31.004 31.823 0.008 0.000 1.481 124 V HN 0.594 nan 8.190 nan 0.000 0.656 125 Y N -0.526 119.802 120.300 0.047 0.000 2.507 125 Y HA 0.052 4.602 4.550 0.000 0.000 0.021 125 Y C 1.285 177.200 175.900 0.025 0.000 1.703 125 Y CA 0.458 58.581 58.100 0.038 0.000 1.418 125 Y CB -1.445 37.047 38.460 0.055 0.000 2.064 125 Y HN 0.760 nan 8.280 nan 0.000 0.254 126 A N 1.262 124.201 122.820 0.198 0.000 1.854 126 A HA 0.459 4.779 4.320 0.000 0.000 0.214 126 A C 1.129 178.776 177.584 0.104 0.000 1.192 126 A CA 1.823 53.926 52.037 0.109 0.000 0.611 126 A CB -0.590 18.460 19.000 0.083 0.000 0.832 126 A HN 2.171 nan 8.150 nan 0.000 0.442 127 G N -1.943 106.925 108.800 0.114 0.000 2.146 127 G HA2 0.384 4.344 3.960 0.000 0.000 0.261 127 G HA3 0.384 4.344 3.960 0.000 0.000 0.261 127 G C -0.512 174.420 174.900 0.053 0.000 1.745 127 G CA -0.093 45.052 45.100 0.076 0.000 0.905 127 G HN 0.516 nan 8.290 nan 0.000 0.746 128 N N -0.522 118.199 118.700 0.036 0.000 2.818 128 N HA -0.138 4.602 4.740 0.000 0.000 0.250 128 N C -0.098 175.425 175.510 0.022 0.000 1.108 128 N CA 2.154 55.218 53.050 0.024 0.000 0.745 128 N CB -0.858 37.643 38.487 0.023 0.000 1.104 128 N HN 1.150 nan 8.380 nan 0.000 0.557 129 E N -0.441 119.765 120.200 0.010 0.000 2.388 129 E HA 0.591 4.941 4.350 0.000 0.000 0.281 129 E C -0.645 175.827 176.600 -0.213 0.000 1.046 129 E CA -0.905 55.482 56.400 -0.023 0.000 0.825 129 E CB 1.198 30.888 29.700 -0.016 0.000 1.243 129 E HN 0.300 nan 8.360 nan 0.000 0.438 130 H N 0.904 119.653 119.070 -0.535 0.000 3.174 130 H HA 0.289 4.845 4.556 0.000 0.000 0.307 130 H C -1.032 173.975 175.328 -0.536 0.000 1.116 130 H CA -0.813 54.605 56.048 -1.049 0.000 1.489 130 H CB 0.148 29.355 29.762 -0.926 0.000 2.104 130 H HN 0.424 nan 8.280 nan 0.000 0.414 131 N N 1.577 119.953 118.700 -0.540 0.000 2.573 131 N HA -0.103 4.637 4.740 0.000 0.000 0.187 131 N C 0.429 175.743 175.510 -0.327 0.000 1.107 131 N CA 0.430 53.269 53.050 -0.350 0.000 0.918 131 N CB -0.162 38.242 38.487 -0.139 0.000 0.966 131 N HN 0.600 nan 8.380 nan 0.000 0.448 132 H N 0.423 119.371 119.070 -0.203 0.000 2.612 132 H HA 0.271 4.827 4.556 0.000 0.000 0.285 132 H C 1.604 176.741 175.328 -0.317 0.000 1.066 132 H CA -0.068 55.880 56.048 -0.165 0.000 1.180 132 H CB -0.344 29.486 29.762 0.113 0.000 1.312 132 H HN 0.213 nan 8.280 nan 0.000 0.606 133 A N 1.113 123.663 122.820 -0.451 0.000 1.978 133 A HA -0.127 4.193 4.320 0.000 0.000 0.220 133 A C 2.572 180.034 177.584 -0.204 0.000 1.170 133 A CA 1.361 53.186 52.037 -0.353 0.000 0.636 133 A CB -0.562 18.208 19.000 -0.384 0.000 0.810 133 A HN 0.448 nan 8.150 nan 0.000 0.448 134 A N -1.421 121.271 122.820 -0.213 0.000 2.234 134 A HA -0.084 4.236 4.320 0.000 0.000 0.216 134 A C 1.831 179.256 177.584 -0.264 0.000 1.167 134 A CA 1.691 53.610 52.037 -0.197 0.000 0.698 134 A CB -0.296 18.604 19.000 -0.168 0.000 0.779 134 A HN 0.525 nan 8.150 nan 0.000 0.475 135 Q N -1.009 118.566 119.800 -0.375 0.000 2.356 135 Q HA 0.133 4.473 4.340 0.000 0.000 0.205 135 Q C -0.174 175.637 176.000 -0.316 0.000 0.901 135 Q CA 0.284 55.757 55.803 -0.550 0.000 0.938 135 Q CB 0.020 27.981 28.738 -1.296 0.000 1.081 135 Q HN 0.736 nan 8.270 nan 0.000 0.517 136 Q N 0.029 119.726 119.800 -0.171 0.000 2.447 136 Q HA -0.182 4.158 4.340 0.000 0.000 0.348 136 Q C -2.237 173.734 176.000 -0.048 0.000 1.421 136 Q CA 0.003 55.758 55.803 -0.080 0.000 0.978 136 Q CB -1.696 26.989 28.738 -0.088 0.000 1.191 136 Q HN 0.224 nan 8.270 nan 0.000 0.371 137 P HA 0.006 nan 4.420 nan 0.000 0.280 137 P C -0.601 176.681 177.300 -0.031 0.000 1.244 137 P CA -0.150 62.980 63.100 0.050 0.000 0.784 137 P CB 0.686 32.518 31.700 0.221 0.000 0.913 138 Q N 1.884 121.594 119.800 -0.149 0.000 2.294 138 Q HA 0.379 4.719 4.340 0.000 0.000 0.257 138 Q C 0.191 176.176 176.000 -0.024 0.000 0.955 138 Q CA -1.183 54.551 55.803 -0.115 0.000 0.936 138 Q CB 0.408 29.042 28.738 -0.173 0.000 1.188 138 Q HN 0.324 nan 8.270 nan 0.000 0.420 139 V N 1.560 121.488 119.914 0.023 0.000 2.975 139 V HA -0.033 4.087 4.120 0.000 0.000 0.300 139 V C -0.168 176.005 176.094 0.131 0.000 1.186 139 V CA -0.059 62.279 62.300 0.063 0.000 1.311 139 V CB -0.052 31.792 31.823 0.034 0.000 0.917 139 V HN 0.826 nan 8.190 nan 0.000 0.512 140 L N 2.284 123.589 121.223 0.136 0.000 2.381 140 L HA 0.523 4.863 4.340 0.000 0.000 0.274 140 L C -0.186 176.714 176.870 0.049 0.000 0.988 140 L CA -0.583 54.334 54.840 0.128 0.000 0.824 140 L CB 1.611 43.747 42.059 0.127 0.000 1.263 140 L HN 0.809 nan 8.230 nan 0.000 0.410 141 D N 6.777 127.195 120.400 0.030 0.000 2.346 141 D HA 0.270 4.910 4.640 0.000 0.000 0.267 141 D C 0.665 176.964 176.300 -0.001 0.000 1.320 141 D CA 0.640 54.647 54.000 0.013 0.000 0.951 141 D CB 0.054 40.859 40.800 0.008 0.000 1.079 141 D HN 0.441 nan 8.370 nan 0.000 0.509 142 I N 0.000 120.572 120.570 0.004 0.000 2.984 142 I HA 0.000 4.170 4.170 0.000 0.000 0.288 142 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 142 I CB 0.000 38.000 38.000 -0.001 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494