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 3kcr_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 0.000 176.279 176.300 -0.035 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 K N 1.319 121.690 120.400 -0.049 0.000 2.376 2 K HA 0.567 4.886 4.320 -0.001 0.000 0.257 2 K C -0.615 175.917 176.600 -0.113 0.000 0.939 2 K CA -0.532 55.705 56.287 -0.084 0.000 0.809 2 K CB 1.988 34.437 32.500 -0.085 0.000 1.121 2 K HN 0.377 nan 8.250 nan 0.000 0.425 3 T N 2.611 117.050 114.554 -0.192 0.000 2.903 3 T HA 0.029 4.379 4.350 -0.001 0.000 0.314 3 T C -0.392 174.090 174.700 -0.364 0.000 1.078 3 T CA -0.467 61.454 62.100 -0.298 0.000 1.114 3 T CB 0.020 68.569 68.868 -0.530 0.000 0.987 3 T HN 0.467 nan 8.240 nan 0.000 0.548 4 F N 3.908 123.646 119.950 -0.353 0.000 2.629 4 F HA 0.300 4.827 4.527 -0.001 0.000 0.369 4 F C 0.638 176.222 175.800 -0.360 0.000 1.125 4 F CA 0.296 58.144 58.000 -0.252 0.000 1.330 4 F CB 0.437 39.368 39.000 -0.115 0.000 1.071 4 F HN 0.603 nan 8.300 nan 0.000 0.595 5 T N 4.051 117.756 114.554 -1.415 0.000 2.971 5 T HA 0.747 5.097 4.350 -0.001 0.000 0.304 5 T C -0.451 173.537 174.700 -1.187 0.000 1.038 5 T CA -0.629 60.881 62.100 -0.982 0.000 1.007 5 T CB 1.134 69.716 68.868 -0.476 0.000 1.055 5 T HN 0.908 nan 8.240 nan 0.000 0.451 6 A N 2.874 125.237 122.820 -0.763 0.000 2.259 6 A HA 0.762 5.082 4.320 -0.001 0.000 0.278 6 A C 0.215 177.699 177.584 -0.167 0.000 1.107 6 A CA -0.734 51.123 52.037 -0.300 0.000 0.828 6 A CB 0.557 19.568 19.000 0.018 0.000 1.111 6 A HN 0.848 nan 8.150 nan 0.000 0.498 7 K N -0.197 120.180 120.400 -0.037 0.000 2.221 7 K HA 0.464 4.783 4.320 -0.001 0.000 0.243 7 K C -2.149 174.443 176.600 -0.013 0.000 0.968 7 K CA -1.700 54.566 56.287 -0.034 0.000 0.846 7 K CB 1.724 34.226 32.500 0.004 0.000 1.141 7 K HN 0.453 nan 8.250 nan 0.000 0.434 8 P HA 0.132 nan 4.420 nan 0.000 0.268 8 P C -0.337 176.980 177.300 0.029 0.000 1.329 8 P CA 0.339 63.444 63.100 0.007 0.000 0.899 8 P CB 0.406 32.116 31.700 0.017 0.000 1.378 9 E N 0.421 120.638 120.200 0.029 0.000 2.465 9 E HA 0.063 4.412 4.350 -0.001 0.000 0.191 9 E C 0.158 176.780 176.600 0.037 0.000 1.053 9 E CA 0.302 56.722 56.400 0.033 0.000 0.869 9 E CB 0.197 29.914 29.700 0.029 0.000 0.977 9 E HN 0.314 nan 8.360 nan 0.000 0.483 10 T N -1.889 112.690 114.554 0.042 0.000 2.876 10 T HA 0.588 4.938 4.350 -0.001 0.000 0.289 10 T C -0.264 174.467 174.700 0.051 0.000 1.014 10 T CA -0.814 61.314 62.100 0.046 0.000 0.986 10 T CB 2.213 71.111 68.868 0.049 0.000 1.021 10 T HN -0.196 nan 8.240 nan 0.000 0.458 11 V N 2.817 122.765 119.914 0.057 0.000 2.823 11 V HA 0.495 4.614 4.120 -0.001 0.000 0.312 11 V C 1.293 177.435 176.094 0.080 0.000 1.072 11 V CA -1.097 61.244 62.300 0.068 0.000 0.937 11 V CB 1.940 33.809 31.823 0.076 0.000 1.013 11 V HN 0.993 nan 8.190 nan 0.000 0.430 12 K N 3.269 123.726 120.400 0.096 0.000 1.985 12 K HA -0.037 4.283 4.320 -0.001 0.000 0.210 12 K C 1.189 177.881 176.600 0.154 0.000 1.047 12 K CA 1.764 58.127 56.287 0.126 0.000 0.932 12 K CB -0.260 32.337 32.500 0.161 0.000 0.716 12 K HN 0.709 nan 8.250 nan 0.000 0.439 13 R N -0.723 119.879 120.500 0.170 0.000 3.726 13 R HA -0.255 4.084 4.340 -0.001 0.000 0.510 13 R C -0.727 175.703 176.300 0.217 0.000 0.241 13 R CA 1.672 57.903 56.100 0.218 0.000 1.592 13 R CB -2.038 28.284 30.300 0.036 0.000 0.955 13 R HN 0.567 nan 8.270 nan 0.000 0.585 14 D N -2.634 117.794 120.400 0.047 0.000 10.375 14 D HA -0.120 4.520 4.640 -0.001 0.000 0.304 14 D C -1.247 175.053 176.300 -0.000 0.000 2.977 14 D CA 1.331 55.392 54.000 0.102 0.000 2.717 14 D CB -0.540 40.423 40.800 0.271 0.000 1.143 14 D HN 0.359 nan 8.370 nan 0.000 0.875 15 W N 2.526 123.638 121.300 -0.314 0.000 2.338 15 W HA 0.574 5.234 4.660 -0.001 0.000 0.307 15 W C 0.219 176.367 176.519 -0.618 0.000 1.167 15 W CA -0.122 57.105 57.345 -0.197 0.000 1.208 15 W CB 0.595 29.990 29.460 -0.108 0.000 1.228 15 W HN 0.256 nan 8.180 nan 0.000 0.499 16 Y N 1.129 121.587 120.300 0.264 0.000 2.634 16 Y HA 0.664 5.214 4.550 -0.001 0.000 0.340 16 Y C -0.167 175.821 175.900 0.146 0.000 1.058 16 Y CA -1.598 56.602 58.100 0.168 0.000 1.081 16 Y CB 1.819 40.329 38.460 0.083 0.000 1.295 16 Y HN 0.072 nan 8.280 nan 0.000 0.487 17 V N 0.176 120.249 119.914 0.265 0.000 2.668 17 V HA 0.763 4.883 4.120 -0.001 0.000 0.304 17 V C -1.382 174.790 176.094 0.130 0.000 1.071 17 V CA -0.796 61.586 62.300 0.136 0.000 0.894 17 V CB 0.987 32.862 31.823 0.088 0.000 1.008 17 V HN 0.559 nan 8.190 nan 0.000 0.425 18 V N 2.436 122.398 119.914 0.079 0.000 2.823 18 V HA 0.813 4.933 4.120 -0.001 0.000 0.312 18 V C -1.239 174.879 176.094 0.039 0.000 1.072 18 V CA 0.032 62.366 62.300 0.057 0.000 0.937 18 V CB 2.193 34.040 31.823 0.039 0.000 1.013 18 V HN 1.080 nan 8.190 nan 0.000 0.430 19 D N 2.980 123.401 120.400 0.035 0.000 2.497 19 D HA 0.923 5.562 4.640 -0.001 0.000 0.243 19 D C -0.831 175.488 176.300 0.031 0.000 1.039 19 D CA 0.127 54.147 54.000 0.033 0.000 1.052 19 D CB 2.146 42.964 40.800 0.031 0.000 1.344 19 D HN 0.975 nan 8.370 nan 0.000 0.553 20 A N 0.031 122.872 122.820 0.034 0.000 2.459 20 A HA 0.727 5.047 4.320 -0.001 0.000 0.296 20 A C -1.231 176.377 177.584 0.039 0.000 1.039 20 A CA -0.451 51.607 52.037 0.035 0.000 0.698 20 A CB 1.517 20.539 19.000 0.037 0.000 1.261 20 A HN 0.343 nan 8.150 nan 0.000 0.405 21 T N 0.695 115.273 114.554 0.040 0.000 4.045 21 T HA 0.523 4.873 4.350 -0.001 0.000 0.399 21 T C 0.569 175.292 174.700 0.039 0.000 1.270 21 T CA 0.398 62.522 62.100 0.040 0.000 1.126 21 T CB 0.850 69.738 68.868 0.033 0.000 1.272 21 T HN 2.517 nan 8.240 nan 0.000 0.472 22 G N 2.457 111.283 108.800 0.045 0.000 2.159 22 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.256 22 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.256 22 G C -0.030 174.890 174.900 0.035 0.000 0.977 22 G CA 0.135 45.258 45.100 0.038 0.000 0.652 22 G HN 0.576 nan 8.290 nan 0.000 0.531 23 K N 0.029 120.454 120.400 0.042 0.000 2.156 23 K HA 0.593 4.913 4.320 -0.001 0.000 0.250 23 K C 1.703 178.323 176.600 0.033 0.000 0.955 23 K CA 0.082 56.389 56.287 0.033 0.000 0.855 23 K CB 1.341 33.861 32.500 0.033 0.000 1.101 23 K HN 0.256 nan 8.250 nan 0.000 0.434 24 T N -1.169 113.397 114.554 0.020 0.000 2.904 24 T HA -0.054 4.295 4.350 -0.001 0.000 0.267 24 T C 0.922 175.638 174.700 0.026 0.000 1.059 24 T CA 0.679 62.787 62.100 0.013 0.000 1.137 24 T CB -0.384 68.486 68.868 0.004 0.000 0.879 24 T HN 0.576 nan 8.240 nan 0.000 0.467 25 L N -0.023 121.217 121.223 0.029 0.000 3.471 25 L HA -0.112 4.228 4.340 -0.001 0.000 0.454 25 L C 0.959 177.845 176.870 0.027 0.000 1.286 25 L CA 0.074 54.934 54.840 0.034 0.000 0.872 25 L CB -1.896 40.195 42.059 0.054 0.000 1.842 25 L HN 0.598 nan 8.230 nan 0.000 0.801 26 G N -1.449 107.362 108.800 0.018 0.000 3.855 26 G HA2 0.064 4.024 3.960 -0.001 0.000 0.212 26 G HA3 0.064 4.024 3.960 -0.001 0.000 0.212 26 G C 1.017 175.923 174.900 0.009 0.000 1.544 26 G CA -0.155 44.954 45.100 0.015 0.000 0.913 26 G HN 0.083 nan 8.290 nan 0.000 0.691 27 R N 0.355 120.859 120.500 0.008 0.000 2.235 27 R HA 0.239 4.579 4.340 -0.001 0.000 0.213 27 R C 2.133 178.435 176.300 0.003 0.000 1.059 27 R CA 0.467 56.569 56.100 0.004 0.000 0.997 27 R CB -0.585 29.718 30.300 0.004 0.000 0.884 27 R HN 0.442 nan 8.270 nan 0.000 0.462 28 L N 0.118 121.344 121.223 0.006 0.000 2.145 28 L HA 0.204 4.543 4.340 -0.001 0.000 0.201 28 L C 2.059 178.928 176.870 -0.002 0.000 1.075 28 L CA 1.571 56.412 54.840 0.003 0.000 0.773 28 L CB -0.699 41.365 42.059 0.009 0.000 0.936 28 L HN 0.072 nan 8.230 nan 0.000 0.451 29 A N -1.691 121.131 122.820 0.004 0.000 1.933 29 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 29 A C 2.366 179.949 177.584 -0.002 0.000 1.175 29 A CA 2.091 54.130 52.037 0.004 0.000 0.628 29 A CB -1.232 17.776 19.000 0.012 0.000 0.814 29 A HN 0.468 nan 8.150 nan 0.000 0.444 30 T N -1.157 113.396 114.554 -0.002 0.000 3.072 30 T HA -0.031 4.318 4.350 -0.001 0.000 0.266 30 T C 1.436 176.129 174.700 -0.011 0.000 1.127 30 T CA 1.444 63.541 62.100 -0.004 0.000 1.107 30 T CB -0.233 68.635 68.868 -0.001 0.000 0.910 30 T HN 0.472 nan 8.240 nan 0.000 0.513 31 E N 0.386 120.576 120.200 -0.017 0.000 2.372 31 E HA 0.221 4.571 4.350 -0.001 0.000 0.201 31 E C 2.180 178.752 176.600 -0.046 0.000 0.938 31 E CA 0.133 56.518 56.400 -0.024 0.000 0.944 31 E CB -0.101 29.587 29.700 -0.020 0.000 0.937 31 E HN 0.485 nan 8.360 nan 0.000 0.495 32 L N 0.739 121.931 121.223 -0.051 0.000 2.191 32 L HA -0.073 4.267 4.340 -0.001 0.000 0.212 32 L C 2.434 179.249 176.870 -0.092 0.000 1.103 32 L CA 1.161 55.953 54.840 -0.080 0.000 0.769 32 L CB -0.645 41.380 42.059 -0.057 0.000 0.908 32 L HN 0.027 nan 8.230 nan 0.000 0.438 33 A N 0.669 123.458 122.820 -0.052 0.000 1.929 33 A HA -0.134 4.186 4.320 -0.001 0.000 0.216 33 A C 2.402 179.963 177.584 -0.037 0.000 1.176 33 A CA 1.005 53.021 52.037 -0.036 0.000 0.628 33 A CB -0.327 18.665 19.000 -0.012 0.000 0.816 33 A HN 0.355 nan 8.150 nan 0.000 0.444 34 R N -1.054 119.427 120.500 -0.031 0.000 2.148 34 R HA -0.045 4.295 4.340 -0.001 0.000 0.227 34 R C 2.077 178.368 176.300 -0.015 0.000 1.103 34 R CA 1.286 57.387 56.100 0.001 0.000 0.983 34 R CB -0.185 30.117 30.300 0.002 0.000 0.874 34 R HN 0.348 nan 8.270 nan 0.000 0.451 35 R N 0.981 121.371 120.500 -0.183 0.000 2.276 35 R HA 0.125 4.464 4.340 -0.001 0.000 0.196 35 R C 1.136 176.802 176.300 -1.056 0.000 0.961 35 R CA 0.857 56.660 56.100 -0.496 0.000 1.024 35 R CB 0.140 30.247 30.300 -0.321 0.000 0.940 35 R HN 0.203 nan 8.270 nan 0.000 0.480 36 L N -0.654 120.282 121.223 -0.480 0.000 2.766 36 L HA 0.330 4.669 4.340 -0.001 0.000 0.242 36 L C 1.830 178.745 176.870 0.075 0.000 1.136 36 L CA -0.046 54.626 54.840 -0.279 0.000 0.933 36 L CB 0.067 42.045 42.059 -0.136 0.000 1.241 36 L HN 0.146 nan 8.230 nan 0.000 0.522 37 R N 0.948 121.551 120.500 0.170 0.000 2.057 37 R HA 0.032 4.372 4.340 -0.001 0.000 0.224 37 R C 1.328 177.735 176.300 0.179 0.000 1.136 37 R CA 1.476 57.670 56.100 0.157 0.000 0.968 37 R CB 0.097 30.460 30.300 0.106 0.000 0.863 37 R HN 0.224 nan 8.270 nan 0.000 0.433 38 G N 0.650 109.583 108.800 0.221 0.000 2.143 38 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.175 38 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.175 38 G C 0.291 175.156 174.900 -0.058 0.000 1.004 38 G CA 0.279 45.325 45.100 -0.090 0.000 0.671 38 G HN 0.486 nan 8.290 nan 0.000 0.512 39 K N 0.112 120.537 120.400 0.043 0.000 2.437 39 K HA 0.264 4.583 4.320 -0.001 0.000 0.205 39 K C 1.042 177.680 176.600 0.063 0.000 1.026 39 K CA 0.292 56.593 56.287 0.023 0.000 1.153 39 K CB -0.069 32.445 32.500 0.024 0.000 0.863 39 K HN 0.571 nan 8.250 nan 0.000 0.502 40 H N 0.048 119.106 119.070 -0.020 0.000 2.581 40 H HA 0.385 4.941 4.556 -0.001 0.000 0.275 40 H C -1.008 174.312 175.328 -0.014 0.000 1.126 40 H CA -0.603 55.431 56.048 -0.025 0.000 1.097 40 H CB 0.209 29.944 29.762 -0.045 0.000 1.626 40 H HN 0.102 nan 8.280 nan 0.000 0.565 41 K N 0.315 120.476 120.400 -0.397 0.000 2.525 41 K HA 0.549 4.869 4.320 -0.001 0.000 0.254 41 K C 0.240 176.762 176.600 -0.130 0.000 0.934 41 K CA -0.125 55.981 56.287 -0.301 0.000 0.802 41 K CB 1.930 34.187 32.500 -0.405 0.000 1.295 41 K HN -0.057 nan 8.250 nan 0.000 0.433 42 A N 3.369 126.146 122.820 -0.073 0.000 1.940 42 A HA -0.161 4.158 4.320 -0.001 0.000 0.219 42 A C 0.400 177.997 177.584 0.022 0.000 1.176 42 A CA 1.533 53.549 52.037 -0.035 0.000 0.631 42 A CB -0.958 18.006 19.000 -0.060 0.000 0.814 42 A HN 0.875 nan 8.150 nan 0.000 0.446 43 E N -1.608 118.631 120.200 0.064 0.000 2.556 43 E HA -0.090 4.260 4.350 -0.001 0.000 0.273 43 E C -0.617 176.195 176.600 0.354 0.000 1.123 43 E CA -0.014 56.559 56.400 0.288 0.000 1.033 43 E CB 0.018 29.882 29.700 0.274 0.000 1.025 43 E HN 0.411 nan 8.360 nan 0.000 0.465 44 Y N 0.757 121.297 120.300 0.400 0.000 2.299 44 Y HA 0.182 4.731 4.550 -0.001 0.000 0.326 44 Y C -0.124 175.779 175.900 0.004 0.000 1.164 44 Y CA 0.046 58.210 58.100 0.107 0.000 1.234 44 Y CB 1.707 40.125 38.460 -0.071 0.000 1.219 44 Y HN 0.444 nan 8.280 nan 0.000 0.497 45 T N 7.449 122.001 114.554 -0.005 0.000 2.893 45 T HA 0.227 4.576 4.350 -0.001 0.000 0.324 45 T C -1.979 172.682 174.700 -0.065 0.000 1.082 45 T CA -1.076 61.007 62.100 -0.029 0.000 0.983 45 T CB 1.177 70.020 68.868 -0.042 0.000 1.005 45 T HN 0.514 nan 8.240 nan 0.000 0.475 46 P HA 0.111 nan 4.420 nan 0.000 0.234 46 P C 0.055 177.215 177.300 -0.233 0.000 1.175 46 P CA 0.630 63.622 63.100 -0.181 0.000 0.801 46 P CB 0.177 31.686 31.700 -0.318 0.000 0.891 47 H N -4.343 114.731 119.070 0.006 0.000 4.347 47 H HA 0.265 4.820 4.556 -0.001 0.000 0.265 47 H C -0.795 174.540 175.328 0.010 0.000 1.040 47 H CA -0.608 55.443 56.048 0.005 0.000 1.225 47 H CB -1.333 28.432 29.762 0.005 0.000 3.723 47 H HN -0.266 nan 8.280 nan 0.000 0.652 48 V N 0.975 120.882 119.914 -0.013 0.000 2.743 48 V HA 0.242 4.362 4.120 -0.001 0.000 0.301 48 V C 0.171 176.286 176.094 0.035 0.000 1.057 48 V CA -0.290 62.013 62.300 0.005 0.000 1.006 48 V CB 1.859 33.666 31.823 -0.027 0.000 1.024 48 V HN 0.526 nan 8.190 nan 0.000 0.473 49 D N 1.890 122.318 120.400 0.047 0.000 2.414 49 D HA 0.266 4.905 4.640 -0.001 0.000 0.232 49 D C 0.216 176.558 176.300 0.070 0.000 1.070 49 D CA -0.267 53.764 54.000 0.052 0.000 0.839 49 D CB 1.786 42.610 40.800 0.041 0.000 1.079 49 D HN 0.610 nan 8.370 nan 0.000 0.521 50 T N 1.694 116.306 114.554 0.097 0.000 3.186 50 T HA 0.294 4.644 4.350 -0.001 0.000 0.257 50 T C 0.912 175.743 174.700 0.219 0.000 1.029 50 T CA -0.571 61.631 62.100 0.170 0.000 0.916 50 T CB 0.598 69.575 68.868 0.183 0.000 1.041 50 T HN 0.382 nan 8.240 nan 0.000 0.562 51 G N 0.812 109.666 108.800 0.090 0.000 2.588 51 G HA2 0.518 4.478 3.960 -0.001 0.000 0.278 51 G HA3 0.518 4.478 3.960 -0.001 0.000 0.278 51 G C -0.936 173.986 174.900 0.037 0.000 1.307 51 G CA -0.378 44.729 45.100 0.012 0.000 1.016 51 G HN 0.256 nan 8.290 nan 0.000 0.503 52 D N -2.936 117.453 120.400 -0.019 0.000 2.579 52 D HA 0.285 4.924 4.640 -0.001 0.000 0.257 52 D C -0.960 175.296 176.300 -0.074 0.000 1.176 52 D CA -0.454 53.588 54.000 0.069 0.000 0.914 52 D CB 1.439 42.324 40.800 0.142 0.000 1.431 52 D HN 0.344 nan 8.370 nan 0.000 0.454 53 Y N 0.620 120.771 120.300 -0.248 0.000 2.873 53 Y HA 0.307 4.856 4.550 -0.001 0.000 0.375 53 Y C 0.248 175.973 175.900 -0.292 0.000 1.070 53 Y CA -0.282 57.471 58.100 -0.580 0.000 1.644 53 Y CB 0.033 37.604 38.460 -1.483 0.000 1.495 53 Y HN 0.194 nan 8.280 nan 0.000 0.494 54 I N 1.363 121.932 120.570 -0.002 0.000 2.474 54 I HA 0.297 4.466 4.170 -0.001 0.000 0.287 54 I C -0.672 175.452 176.117 0.011 0.000 1.048 54 I CA -0.158 61.208 61.300 0.110 0.000 1.383 54 I CB 0.446 38.505 38.000 0.099 0.000 1.412 54 I HN 0.081 nan 8.210 nan 0.000 0.531 55 I N 7.597 128.203 120.570 0.061 0.000 2.499 55 I HA 0.285 4.455 4.170 -0.001 0.000 0.288 55 I C -0.325 175.814 176.117 0.037 0.000 1.048 55 I CA -0.890 60.435 61.300 0.041 0.000 1.062 55 I CB 1.815 39.829 38.000 0.024 0.000 1.238 55 I HN 0.234 nan 8.210 nan 0.000 0.426 56 V N 6.139 126.088 119.914 0.059 0.000 3.185 56 V HA 0.176 4.295 4.120 -0.001 0.000 0.305 56 V C 0.425 176.581 176.094 0.105 0.000 1.090 56 V CA -0.004 62.335 62.300 0.065 0.000 1.107 56 V CB 1.726 33.578 31.823 0.049 0.000 1.061 56 V HN 0.666 nan 8.190 nan 0.000 0.480 57 L N 1.105 122.369 121.223 0.068 0.000 3.174 57 L HA 0.373 4.712 4.340 -0.001 0.000 0.313 57 L C 0.132 177.034 176.870 0.054 0.000 1.021 57 L CA 0.635 55.499 54.840 0.041 0.000 1.269 57 L CB -0.078 41.938 42.059 -0.072 0.000 2.173 57 L HN 0.779 nan 8.230 nan 0.000 0.591 58 N N 0.170 118.897 118.700 0.045 0.000 2.314 58 N HA 0.713 5.453 4.740 -0.001 0.000 0.304 58 N C -0.631 174.906 175.510 0.046 0.000 1.073 58 N CA 0.385 53.461 53.050 0.043 0.000 0.822 58 N CB 1.948 40.455 38.487 0.033 0.000 1.280 58 N HN 0.132 nan 8.380 nan 0.000 0.489 59 A N 2.512 125.358 122.820 0.044 0.000 2.883 59 A HA 0.228 4.547 4.320 -0.001 0.000 0.238 59 A C -1.128 176.476 177.584 0.033 0.000 1.307 59 A CA -0.513 51.548 52.037 0.041 0.000 1.267 59 A CB -0.720 18.304 19.000 0.039 0.000 1.294 59 A HN 0.869 nan 8.150 nan 0.000 0.834 60 D N -1.349 119.072 120.400 0.034 0.000 2.755 60 D HA 0.197 4.837 4.640 -0.001 0.000 0.293 60 D C 0.183 176.502 176.300 0.032 0.000 1.642 60 D CA -0.171 53.843 54.000 0.025 0.000 0.825 60 D CB -0.140 40.674 40.800 0.022 0.000 1.303 60 D HN 0.212 nan 8.370 nan 0.000 0.434 61 K N 0.585 121.012 120.400 0.045 0.000 2.614 61 K HA 0.146 4.465 4.320 -0.001 0.000 0.190 61 K C 0.149 176.788 176.600 0.066 0.000 1.255 61 K CA -0.112 56.205 56.287 0.050 0.000 1.099 61 K CB 2.036 34.559 32.500 0.039 0.000 1.023 61 K HN 0.185 nan 8.250 nan 0.000 0.576 62 V N -0.004 119.962 119.914 0.087 0.000 2.999 62 V HA 0.616 4.736 4.120 -0.001 0.000 0.307 62 V C 0.045 176.212 176.094 0.123 0.000 1.084 62 V CA -0.386 61.977 62.300 0.105 0.000 1.155 62 V CB 1.060 32.960 31.823 0.128 0.000 0.975 62 V HN 0.170 nan 8.190 nan 0.000 0.490 63 A N 3.256 126.126 122.820 0.084 0.000 2.488 63 A HA 0.730 5.049 4.320 -0.001 0.000 0.298 63 A C -0.154 177.442 177.584 0.019 0.000 1.044 63 A CA -0.011 52.060 52.037 0.056 0.000 0.693 63 A CB 2.061 21.085 19.000 0.040 0.000 1.272 63 A HN 2.169 nan 8.150 nan 0.000 0.402 64 V N -0.452 119.446 119.914 -0.027 0.000 3.253 64 V HA 0.436 4.556 4.120 -0.001 0.000 0.320 64 V C 0.562 176.617 176.094 -0.066 0.000 1.442 64 V CA 0.698 62.961 62.300 -0.062 0.000 1.097 64 V CB -1.081 30.635 31.823 -0.178 0.000 1.008 64 V HN 1.795 nan 8.190 nan 0.000 0.463 65 T N 0.062 114.588 114.554 -0.046 0.000 0.541 65 T HA 0.116 4.465 4.350 -0.001 0.000 0.774 65 T C 1.094 175.763 174.700 -0.051 0.000 0.992 65 T CA 1.745 63.822 62.100 -0.038 0.000 4.077 65 T CB -1.158 67.696 68.868 -0.023 0.000 2.303 65 T HN 2.658 nan 8.240 nan 0.000 0.398 66 G N 0.911 109.687 108.800 -0.039 0.000 2.552 66 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.265 66 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.265 66 G C 0.276 175.151 174.900 -0.043 0.000 1.234 66 G CA 0.828 45.905 45.100 -0.039 0.000 0.944 66 G HN 1.190 nan 8.290 nan 0.000 0.568 67 N N 1.074 119.746 118.700 -0.046 0.000 2.336 67 N HA 0.089 4.828 4.740 -0.001 0.000 0.189 67 N C 1.410 176.878 175.510 -0.069 0.000 1.113 67 N CA 1.213 54.234 53.050 -0.048 0.000 0.858 67 N CB 0.257 38.720 38.487 -0.040 0.000 0.970 67 N HN 0.808 nan 8.380 nan 0.000 0.471 68 K N 1.109 121.455 120.400 -0.090 0.000 2.827 68 K HA 0.185 4.504 4.320 -0.001 0.000 0.222 68 K C 1.152 177.637 176.600 -0.191 0.000 1.114 68 K CA -0.350 55.856 56.287 -0.135 0.000 1.206 68 K CB 0.092 32.514 32.500 -0.129 0.000 1.035 68 K HN 0.102 nan 8.250 nan 0.000 0.464 69 R N -0.155 120.258 120.500 -0.145 0.000 2.127 69 R HA -0.094 4.245 4.340 -0.001 0.000 0.238 69 R C 0.907 177.085 176.300 -0.204 0.000 1.134 69 R CA 1.741 57.754 56.100 -0.146 0.000 0.975 69 R CB -0.754 29.501 30.300 -0.075 0.000 0.865 69 R HN 0.078 nan 8.270 nan 0.000 0.447 70 T N 0.241 114.686 114.554 -0.182 0.000 2.818 70 T HA 0.009 4.359 4.350 -0.001 0.000 0.246 70 T C 0.204 174.787 174.700 -0.195 0.000 1.036 70 T CA 1.036 63.066 62.100 -0.118 0.000 1.160 70 T CB -0.109 68.719 68.868 -0.067 0.000 0.869 70 T HN 0.591 nan 8.240 nan 0.000 0.419 71 D N -0.516 119.727 120.400 -0.262 0.000 2.725 71 D HA 0.301 4.941 4.640 -0.001 0.000 0.292 71 D C -1.397 174.726 176.300 -0.294 0.000 1.288 71 D CA -0.747 53.095 54.000 -0.264 0.000 0.784 71 D CB 1.932 42.754 40.800 0.038 0.000 1.308 71 D HN 0.102 nan 8.370 nan 0.000 0.429 72 K N 0.690 120.892 120.400 -0.330 0.000 2.413 72 K HA 0.509 4.829 4.320 -0.001 0.000 0.257 72 K C -1.287 174.718 176.600 -0.992 0.000 0.946 72 K CA -0.725 55.292 56.287 -0.449 0.000 0.823 72 K CB 1.846 34.245 32.500 -0.168 0.000 1.109 72 K HN 0.301 nan 8.250 nan 0.000 0.427 73 V N 5.509 125.046 119.914 -0.630 0.000 2.432 73 V HA 0.317 4.437 4.120 -0.001 0.000 0.275 73 V C -0.690 175.158 176.094 -0.411 0.000 1.043 73 V CA -0.357 61.617 62.300 -0.543 0.000 0.925 73 V CB 0.137 31.787 31.823 -0.288 0.000 0.985 73 V HN 0.635 nan 8.190 nan 0.000 0.466 74 Y N 3.006 123.304 120.300 -0.003 0.000 2.562 74 Y HA 0.652 5.202 4.550 -0.001 0.000 0.343 74 Y C -0.413 175.537 175.900 0.083 0.000 1.025 74 Y CA -0.984 57.154 58.100 0.063 0.000 1.082 74 Y CB 1.691 40.202 38.460 0.085 0.000 1.264 74 Y HN 0.452 nan 8.280 nan 0.000 0.478 75 Y N 0.525 121.008 120.300 0.305 0.000 2.596 75 Y HA 0.451 5.000 4.550 -0.001 0.000 0.326 75 Y C -0.181 175.924 175.900 0.341 0.000 1.167 75 Y CA -0.823 57.425 58.100 0.245 0.000 1.246 75 Y CB 1.456 39.997 38.460 0.135 0.000 1.347 75 Y HN 0.512 nan 8.280 nan 0.000 0.515 76 H N -0.618 118.641 119.070 0.315 0.000 3.289 76 H HA 0.167 4.723 4.556 -0.001 0.000 0.330 76 H C -1.629 173.761 175.328 0.104 0.000 1.187 76 H CA -0.818 55.325 56.048 0.160 0.000 1.601 76 H CB -0.659 29.160 29.762 0.096 0.000 1.997 76 H HN 0.753 nan 8.280 nan 0.000 0.489 77 H N 3.277 122.414 119.070 0.112 0.000 3.001 77 H HA 0.213 4.768 4.556 -0.001 0.000 0.334 77 H C 0.596 175.953 175.328 0.049 0.000 1.034 77 H CA 2.005 58.068 56.048 0.025 0.000 1.420 77 H CB 0.829 30.587 29.762 -0.007 0.000 1.405 77 H HN 0.855 nan 8.280 nan 0.000 0.593 78 T N 1.139 115.283 114.554 -0.683 0.000 3.502 78 T HA 0.305 4.655 4.350 -0.001 0.000 0.310 78 T C 1.074 175.636 174.700 -0.230 0.000 0.902 78 T CA -0.070 61.876 62.100 -0.257 0.000 0.964 78 T CB -0.460 68.315 68.868 -0.155 0.000 1.200 78 T HN 0.937 nan 8.240 nan 0.000 0.599 79 G N 2.309 110.879 108.800 -0.383 0.000 2.564 79 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.309 79 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.309 79 G C 0.308 175.252 174.900 0.073 0.000 1.320 79 G CA 1.551 46.644 45.100 -0.013 0.000 0.941 79 G HN 1.462 nan 8.290 nan 0.000 0.543 80 H N -2.691 116.383 119.070 0.008 0.000 4.736 80 H HA -0.183 4.373 4.556 -0.000 0.000 0.076 80 H C 1.404 176.738 175.328 0.011 0.000 0.604 80 H CA 2.739 58.790 56.048 0.005 0.000 0.989 80 H CB -1.468 28.290 29.762 -0.007 0.000 0.427 80 H HN 1.144 nan 8.280 nan 0.000 0.789 81 I N 0.338 120.847 120.570 -0.103 0.000 4.050 81 I HA 0.416 4.586 4.170 -0.001 0.000 0.327 81 I C 1.165 177.264 176.117 -0.030 0.000 1.473 81 I CA 0.903 62.123 61.300 -0.133 0.000 1.124 81 I CB 0.548 38.456 38.000 -0.153 0.000 1.129 81 I HN 0.781 nan 8.210 nan 0.000 0.428 82 G N 0.465 109.285 108.800 0.034 0.000 2.159 82 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.170 82 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.170 82 G C 0.582 175.569 174.900 0.146 0.000 1.007 82 G CA -0.278 44.892 45.100 0.116 0.000 0.672 82 G HN 0.607 nan 8.290 nan 0.000 0.507 83 G N -0.710 108.083 108.800 -0.012 0.000 2.653 83 G HA2 0.702 4.661 3.960 -0.001 0.000 0.265 83 G HA3 0.702 4.661 3.960 -0.001 0.000 0.265 83 G C -0.203 174.472 174.900 -0.375 0.000 1.237 83 G CA 0.244 45.281 45.100 -0.104 0.000 0.946 83 G HN 1.291 nan 8.290 nan 0.000 0.522 84 I N -1.935 118.484 120.570 -0.252 0.000 3.066 84 I HA 0.715 4.885 4.170 -0.001 0.000 0.307 84 I C -1.117 174.907 176.117 -0.156 0.000 1.366 84 I CA -1.043 60.098 61.300 -0.264 0.000 0.972 84 I CB 2.330 40.279 38.000 -0.086 0.000 1.307 84 I HN 0.612 nan 8.210 nan 0.000 0.470 85 K N 3.402 123.668 120.400 -0.223 0.000 2.551 85 K HA 0.552 4.871 4.320 -0.001 0.000 0.269 85 K C -2.040 174.270 176.600 -0.483 0.000 0.949 85 K CA -0.625 55.399 56.287 -0.438 0.000 0.849 85 K CB 2.007 34.062 32.500 -0.742 0.000 1.411 85 K HN 0.662 nan 8.250 nan 0.000 0.432 86 Q N 1.313 120.987 119.800 -0.210 0.000 2.413 86 Q HA 0.827 5.167 4.340 -0.001 0.000 0.276 86 Q C -1.436 174.720 176.000 0.260 0.000 1.099 86 Q CA -1.380 54.439 55.803 0.026 0.000 0.814 86 Q CB 2.337 30.870 28.738 -0.341 0.000 1.379 86 Q HN 0.519 nan 8.270 nan 0.000 0.436 87 A N 0.923 123.951 122.820 0.348 0.000 2.413 87 A HA 0.826 5.146 4.320 -0.001 0.000 0.307 87 A C -0.427 177.270 177.584 0.188 0.000 1.087 87 A CA -0.504 51.726 52.037 0.321 0.000 0.750 87 A CB 1.865 21.034 19.000 0.281 0.000 1.296 87 A HN 0.803 nan 8.150 nan 0.000 0.423 88 T N -1.659 112.963 114.554 0.113 0.000 2.949 88 T HA 0.483 4.832 4.350 -0.001 0.000 0.287 88 T C 0.891 175.695 174.700 0.174 0.000 1.034 88 T CA -0.029 62.038 62.100 -0.056 0.000 1.018 88 T CB 0.705 69.565 68.868 -0.012 0.000 1.135 88 T HN 1.011 nan 8.240 nan 0.000 0.532 89 F N 1.704 121.598 119.950 -0.094 0.000 2.063 89 F HA -0.163 4.363 4.527 -0.001 0.000 0.298 89 F C 2.162 178.041 175.800 0.131 0.000 1.109 89 F CA 2.028 60.132 58.000 0.172 0.000 1.212 89 F CB -0.485 38.534 39.000 0.031 0.000 0.973 89 F HN 0.713 nan 8.300 nan 0.000 0.480 90 E N 0.311 120.470 120.200 -0.069 0.000 2.147 90 E HA -0.287 4.063 4.350 -0.001 0.000 0.199 90 E C 2.092 178.619 176.600 -0.122 0.000 1.005 90 E CA 1.872 58.148 56.400 -0.206 0.000 0.810 90 E CB -0.414 29.270 29.700 -0.026 0.000 0.736 90 E HN 0.690 nan 8.360 nan 0.000 0.460 91 E N -0.461 119.737 120.200 -0.005 0.000 2.170 91 E HA -0.014 4.336 4.350 -0.001 0.000 0.191 91 E C 1.509 178.113 176.600 0.006 0.000 0.981 91 E CA 0.432 56.841 56.400 0.015 0.000 0.830 91 E CB 0.108 29.850 29.700 0.070 0.000 0.775 91 E HN 0.250 nan 8.360 nan 0.000 0.470 92 M N 0.834 120.461 119.600 0.045 0.000 2.561 92 M HA 0.094 4.573 4.480 -0.001 0.000 0.238 92 M C 1.409 177.673 176.300 -0.059 0.000 1.131 92 M CA 0.485 55.785 55.300 0.001 0.000 1.046 92 M CB 0.388 33.008 32.600 0.034 0.000 1.532 92 M HN 0.220 nan 8.290 nan 0.000 0.497 93 I N -4.630 115.873 120.570 -0.112 0.000 4.102 93 I HA 0.446 4.615 4.170 -0.001 0.000 0.325 93 I C 0.868 176.913 176.117 -0.119 0.000 1.471 93 I CA -0.093 61.119 61.300 -0.146 0.000 1.133 93 I CB 0.181 38.015 38.000 -0.276 0.000 1.184 93 I HN -0.023 nan 8.210 nan 0.000 0.451 94 A N 1.160 123.929 122.820 -0.085 0.000 2.425 94 A HA 0.260 4.580 4.320 -0.001 0.000 0.201 94 A C 2.161 179.722 177.584 -0.038 0.000 1.431 94 A CA -0.065 51.935 52.037 -0.061 0.000 1.066 94 A CB 0.078 19.043 19.000 -0.059 0.000 1.318 94 A HN 0.316 nan 8.150 nan 0.000 0.534 95 R N -0.247 120.232 120.500 -0.035 0.000 2.080 95 R HA 0.192 4.532 4.340 -0.001 0.000 0.222 95 R C 0.420 176.702 176.300 -0.031 0.000 1.107 95 R CA 0.739 56.823 56.100 -0.026 0.000 0.980 95 R CB 0.119 30.405 30.300 -0.024 0.000 0.879 95 R HN 0.381 nan 8.270 nan 0.000 0.439 96 R N -1.151 119.325 120.500 -0.041 0.000 2.867 96 R HA 0.292 4.631 4.340 -0.001 0.000 0.268 96 R C -2.284 173.988 176.300 -0.047 0.000 1.014 96 R CA -2.139 53.937 56.100 -0.040 0.000 0.946 96 R CB 1.774 32.048 30.300 -0.044 0.000 1.208 96 R HN -0.086 nan 8.270 nan 0.000 0.477 97 P HA -0.096 nan 4.420 nan 0.000 0.234 97 P C -0.769 176.503 177.300 -0.046 0.000 1.167 97 P CA 1.166 64.239 63.100 -0.044 0.000 0.763 97 P CB 0.290 31.976 31.700 -0.023 0.000 0.835 98 E N -1.553 118.620 120.200 -0.045 0.000 2.363 98 E HA 0.337 4.686 4.350 -0.001 0.000 0.281 98 E C -0.392 176.176 176.600 -0.053 0.000 0.953 98 E CA -0.724 55.651 56.400 -0.041 0.000 0.778 98 E CB 1.356 31.042 29.700 -0.024 0.000 1.220 98 E HN -0.084 nan 8.360 nan 0.000 0.431 99 R N 0.933 121.387 120.500 -0.075 0.000 2.371 99 R HA 0.134 4.474 4.340 -0.001 0.000 0.261 99 R C 1.217 177.417 176.300 -0.167 0.000 0.768 99 R CA 0.570 56.606 56.100 -0.107 0.000 0.992 99 R CB 0.355 30.575 30.300 -0.133 0.000 1.687 99 R HN 0.275 nan 8.270 nan 0.000 0.463 100 V N 2.335 122.154 119.914 -0.159 0.000 2.358 100 V HA -0.171 3.949 4.120 -0.001 0.000 0.246 100 V C 2.094 178.111 176.094 -0.129 0.000 1.047 100 V CA 2.133 64.313 62.300 -0.201 0.000 1.035 100 V CB -0.408 31.374 31.823 -0.068 0.000 0.658 100 V HN 0.379 nan 8.190 nan 0.000 0.452 101 I N -2.170 118.374 120.570 -0.044 0.000 3.956 101 I HA 0.224 4.394 4.170 -0.001 0.000 0.333 101 I C 1.600 177.767 176.117 0.083 0.000 1.302 101 I CA 0.344 61.656 61.300 0.020 0.000 1.122 101 I CB -0.123 37.903 38.000 0.042 0.000 1.013 101 I HN 0.124 nan 8.210 nan 0.000 0.405 102 E N 2.109 122.321 120.200 0.019 0.000 2.474 102 E HA 0.120 4.469 4.350 -0.001 0.000 0.194 102 E C 1.754 178.112 176.600 -0.403 0.000 1.041 102 E CA 0.747 57.160 56.400 0.022 0.000 0.874 102 E CB 0.529 30.209 29.700 -0.033 0.000 0.914 102 E HN 0.820 nan 8.360 nan 0.000 0.498 103 I N -4.117 116.327 120.570 -0.209 0.000 4.624 103 I HA 0.402 4.571 4.170 -0.001 0.000 0.327 103 I C 2.006 178.056 176.117 -0.111 0.000 1.295 103 I CA 0.136 61.311 61.300 -0.208 0.000 1.267 103 I CB 0.202 38.102 38.000 -0.167 0.000 1.249 103 I HN -0.132 nan 8.210 nan 0.000 0.440 104 A N 1.717 124.505 122.820 -0.052 0.000 1.930 104 A HA 0.074 4.394 4.320 -0.001 0.000 0.215 104 A C 2.294 179.882 177.584 0.006 0.000 1.176 104 A CA 1.621 53.650 52.037 -0.014 0.000 0.632 104 A CB -0.655 18.349 19.000 0.006 0.000 0.819 104 A HN 0.225 nan 8.150 nan 0.000 0.445 105 V N 0.003 119.944 119.914 0.044 0.000 2.379 105 V HA -0.186 3.934 4.120 -0.001 0.000 0.245 105 V C 2.489 178.600 176.094 0.028 0.000 1.044 105 V CA 2.275 64.623 62.300 0.079 0.000 1.036 105 V CB -0.601 31.370 31.823 0.246 0.000 0.664 105 V HN 0.490 nan 8.190 nan 0.000 0.453 106 K N 1.300 121.656 120.400 -0.072 0.000 1.991 106 K HA -0.129 4.190 4.320 -0.001 0.000 0.212 106 K C 1.887 178.437 176.600 -0.084 0.000 1.049 106 K CA 1.719 57.917 56.287 -0.148 0.000 0.932 106 K CB -1.142 31.143 32.500 -0.360 0.000 0.717 106 K HN 0.462 nan 8.250 nan 0.000 0.441 107 G N -0.585 108.171 108.800 -0.072 0.000 3.028 107 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.205 107 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.205 107 G C 0.853 175.738 174.900 -0.024 0.000 1.182 107 G CA 0.380 45.453 45.100 -0.045 0.000 0.860 107 G HN 0.268 nan 8.290 nan 0.000 0.507 108 M N -0.657 118.933 119.600 -0.017 0.000 2.296 108 M HA 0.341 4.821 4.480 -0.001 0.000 0.291 108 M C 0.395 176.696 176.300 0.001 0.000 1.013 108 M CA 0.084 55.381 55.300 -0.005 0.000 1.089 108 M CB 0.631 33.231 32.600 0.001 0.000 1.677 108 M HN -0.052 nan 8.290 nan 0.000 0.584 109 L N 2.457 123.681 121.223 0.002 0.000 2.439 109 L HA 0.443 4.783 4.340 -0.001 0.000 0.261 109 L C -2.066 174.805 176.870 0.001 0.000 1.153 109 L CA -1.313 53.534 54.840 0.012 0.000 0.808 109 L CB 0.132 42.210 42.059 0.031 0.000 1.126 109 L HN -0.011 nan 8.230 nan 0.000 0.460 110 P HA 0.463 nan 4.420 nan 0.000 0.349 110 P C -1.794 175.511 177.300 0.010 0.000 1.099 110 P CA -0.775 62.326 63.100 0.002 0.000 0.793 110 P CB 1.656 33.357 31.700 0.002 0.000 1.376 111 K N -2.507 117.898 120.400 0.008 0.000 5.504 111 K HA -0.061 4.258 4.320 -0.001 0.000 0.578 111 K C 0.689 177.295 176.600 0.009 0.000 2.575 111 K CA 0.505 56.799 56.287 0.011 0.000 2.024 111 K CB -1.694 30.819 32.500 0.022 0.000 2.552 111 K HN 0.762 nan 8.250 nan 0.000 0.185 112 G N 1.232 110.035 108.800 0.005 0.000 2.726 112 G HA2 0.082 4.042 3.960 -0.001 0.000 0.221 112 G HA3 0.082 4.042 3.960 -0.001 0.000 0.221 112 G C -1.527 173.378 174.900 0.008 0.000 1.327 112 G CA 0.260 45.361 45.100 0.002 0.000 0.884 112 G HN 0.427 nan 8.290 nan 0.000 0.581 113 P HA 0.134 nan 4.420 nan 0.000 0.226 113 P C 1.217 178.527 177.300 0.017 0.000 1.153 113 P CA 0.885 63.990 63.100 0.009 0.000 0.777 113 P CB 0.106 31.807 31.700 0.002 0.000 0.794 114 L N -3.243 117.992 121.223 0.021 0.000 2.858 114 L HA 0.332 4.672 4.340 -0.001 0.000 0.251 114 L C 1.935 178.825 176.870 0.034 0.000 1.149 114 L CA 0.190 55.047 54.840 0.028 0.000 0.955 114 L CB -0.118 41.963 42.059 0.036 0.000 1.289 114 L HN -0.043 nan 8.230 nan 0.000 0.542 115 G N 0.088 108.910 108.800 0.035 0.000 2.603 115 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.214 115 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.214 115 G C 1.654 176.605 174.900 0.086 0.000 1.140 115 G CA -0.030 45.099 45.100 0.050 0.000 0.800 115 G HN 0.206 nan 8.290 nan 0.000 0.533 116 R N 0.488 121.030 120.500 0.070 0.000 2.090 116 R HA 0.140 4.480 4.340 -0.001 0.000 0.228 116 R C 2.937 179.276 176.300 0.065 0.000 1.110 116 R CA 0.989 57.148 56.100 0.098 0.000 0.973 116 R CB -0.225 30.110 30.300 0.057 0.000 0.869 116 R HN 0.292 nan 8.270 nan 0.000 0.440 117 A N 0.737 123.572 122.820 0.025 0.000 1.933 117 A HA -0.104 4.215 4.320 -0.001 0.000 0.218 117 A C 1.953 179.512 177.584 -0.042 0.000 1.175 117 A CA 1.204 53.232 52.037 -0.015 0.000 0.628 117 A CB -0.134 18.863 19.000 -0.004 0.000 0.814 117 A HN 0.117 nan 8.150 nan 0.000 0.444 118 M N -2.006 117.594 119.600 -0.000 0.000 2.502 118 M HA 0.193 4.673 4.480 -0.001 0.000 0.243 118 M C 1.379 177.664 176.300 -0.025 0.000 1.130 118 M CA 0.399 55.687 55.300 -0.020 0.000 1.055 118 M CB -0.458 32.154 32.600 0.020 0.000 1.457 118 M HN 0.532 nan 8.290 nan 0.000 0.488 119 F N 0.985 120.896 119.950 -0.063 0.000 2.664 119 F HA 0.107 4.633 4.527 -0.001 0.000 0.296 119 F C 1.610 177.357 175.800 -0.088 0.000 1.125 119 F CA 0.901 58.861 58.000 -0.068 0.000 1.444 119 F CB 0.235 39.201 39.000 -0.056 0.000 1.114 119 F HN -0.039 nan 8.300 nan 0.000 0.576 120 R N -0.316 119.927 120.500 -0.430 0.000 2.508 120 R HA 0.163 4.503 4.340 -0.001 0.000 0.300 120 R C 1.655 177.732 176.300 -0.371 0.000 0.970 120 R CA -0.076 55.764 56.100 -0.433 0.000 1.102 120 R CB 0.014 30.170 30.300 -0.240 0.000 1.246 120 R HN 0.106 nan 8.270 nan 0.000 0.539 121 K N 0.811 121.012 120.400 -0.331 0.000 2.025 121 K HA -0.011 4.309 4.320 -0.001 0.000 0.207 121 K C 0.980 177.331 176.600 -0.416 0.000 1.049 121 K CA 0.414 56.491 56.287 -0.350 0.000 0.933 121 K CB -0.316 32.049 32.500 -0.226 0.000 0.714 121 K HN 0.017 nan 8.250 nan 0.000 0.438 122 L N 1.949 122.962 121.223 -0.349 0.000 2.506 122 L HA -0.044 4.295 4.340 -0.001 0.000 0.281 122 L C -0.135 176.539 176.870 -0.325 0.000 1.228 122 L CA 0.945 55.603 54.840 -0.303 0.000 0.850 122 L CB 0.341 42.224 42.059 -0.293 0.000 1.110 122 L HN 0.037 nan 8.230 nan 0.000 0.496 123 K N 3.596 123.858 120.400 -0.229 0.000 2.350 123 K HA 0.804 5.123 4.320 -0.001 0.000 0.241 123 K C -1.430 175.112 176.600 -0.097 0.000 0.994 123 K CA -0.941 55.240 56.287 -0.178 0.000 0.839 123 K CB 2.323 34.769 32.500 -0.089 0.000 1.244 123 K HN 0.500 nan 8.250 nan 0.000 0.443 124 V N -1.529 118.310 119.914 -0.125 0.000 2.971 124 V HA 0.688 4.808 4.120 -0.001 0.000 0.309 124 V C -1.616 174.385 176.094 -0.155 0.000 1.130 124 V CA -0.634 61.616 62.300 -0.084 0.000 0.964 124 V CB 1.070 32.826 31.823 -0.112 0.000 1.029 124 V HN 0.859 nan 8.190 nan 0.000 0.427 125 Y N 1.542 121.832 120.300 -0.018 0.000 2.725 125 Y HA 0.832 5.382 4.550 -0.001 0.000 0.333 125 Y C 0.420 176.317 175.900 -0.005 0.000 1.242 125 Y CA -0.342 57.758 58.100 0.001 0.000 1.059 125 Y CB 2.213 40.681 38.460 0.013 0.000 1.306 125 Y HN 0.919 nan 8.280 nan 0.000 0.454 126 A N -0.643 122.296 122.820 0.198 0.000 2.653 126 A HA 0.424 4.743 4.320 -0.001 0.000 0.231 126 A C 0.908 178.546 177.584 0.090 0.000 1.146 126 A CA 0.549 52.647 52.037 0.101 0.000 1.024 126 A CB -0.357 18.677 19.000 0.057 0.000 1.202 126 A HN 1.036 nan 8.150 nan 0.000 0.543 127 G N -0.215 108.661 108.800 0.127 0.000 2.944 127 G HA2 0.281 4.240 3.960 -0.001 0.000 0.220 127 G HA3 0.281 4.240 3.960 -0.001 0.000 0.220 127 G C 0.385 175.319 174.900 0.057 0.000 1.100 127 G CA 0.581 45.737 45.100 0.092 0.000 0.780 127 G HN 0.392 nan 8.290 nan 0.000 0.539 128 N N -0.019 118.704 118.700 0.038 0.000 2.929 128 N HA -0.114 4.625 4.740 -0.001 0.000 0.246 128 N C -0.844 174.636 175.510 -0.051 0.000 1.111 128 N CA 1.166 54.210 53.050 -0.011 0.000 0.679 128 N CB -0.892 37.599 38.487 0.007 0.000 1.008 128 N HN 0.537 nan 8.380 nan 0.000 0.559 129 E N 0.411 120.523 120.200 -0.146 0.000 2.388 129 E HA 0.549 4.898 4.350 -0.001 0.000 0.280 129 E C -1.273 175.062 176.600 -0.443 0.000 1.019 129 E CA -0.578 55.726 56.400 -0.161 0.000 0.806 129 E CB 1.211 30.862 29.700 -0.081 0.000 1.246 129 E HN 0.439 nan 8.360 nan 0.000 0.443 130 H N -0.343 118.404 119.070 -0.539 0.000 2.967 130 H HA 0.497 5.052 4.556 -0.001 0.000 0.318 130 H C -0.513 174.605 175.328 -0.349 0.000 1.375 130 H CA -0.577 55.091 56.048 -0.633 0.000 1.132 130 H CB 0.726 30.040 29.762 -0.746 0.000 1.848 130 H HN 0.411 nan 8.280 nan 0.000 0.524 131 N N -1.228 117.142 118.700 -0.550 0.000 2.236 131 N HA 0.003 4.743 4.740 -0.001 0.000 0.196 131 N C -0.008 175.103 175.510 -0.665 0.000 1.114 131 N CA -0.262 52.454 53.050 -0.557 0.000 0.859 131 N CB 0.271 38.529 38.487 -0.381 0.000 0.982 131 N HN 0.575 nan 8.380 nan 0.000 0.493 132 H N -0.492 118.415 119.070 -0.273 0.000 2.520 132 H HA 0.414 4.970 4.556 -0.001 0.000 0.284 132 H C 1.391 176.437 175.328 -0.470 0.000 1.037 132 H CA 0.283 56.273 56.048 -0.096 0.000 1.168 132 H CB 0.326 30.448 29.762 0.600 0.000 1.497 132 H HN 0.386 nan 8.280 nan 0.000 0.547 133 A N 1.506 123.672 122.820 -1.091 0.000 1.978 133 A HA -0.107 4.212 4.320 -0.001 0.000 0.220 133 A C 2.579 179.923 177.584 -0.399 0.000 1.170 133 A CA 1.426 53.051 52.037 -0.688 0.000 0.636 133 A CB -0.513 18.118 19.000 -0.615 0.000 0.810 133 A HN 0.425 nan 8.150 nan 0.000 0.448 134 A N -1.282 121.305 122.820 -0.388 0.000 2.125 134 A HA -0.065 4.255 4.320 -0.001 0.000 0.219 134 A C 1.445 178.794 177.584 -0.392 0.000 1.156 134 A CA 1.189 53.041 52.037 -0.308 0.000 0.671 134 A CB -0.136 18.723 19.000 -0.234 0.000 0.794 134 A HN 0.468 nan 8.150 nan 0.000 0.459 135 Q N 0.561 119.980 119.800 -0.636 0.000 2.268 135 Q HA 0.124 4.463 4.340 -0.001 0.000 0.289 135 Q C -0.714 174.610 176.000 -1.126 0.000 0.893 135 Q CA -0.314 54.858 55.803 -1.051 0.000 1.057 135 Q CB 0.146 27.812 28.738 -1.787 0.000 1.173 135 Q HN 0.596 nan 8.270 nan 0.000 0.449 136 Q N 0.204 119.674 119.800 -0.550 0.000 2.337 136 Q HA -0.179 4.161 4.340 -0.001 0.000 0.338 136 Q C -2.209 173.675 176.000 -0.194 0.000 1.211 136 Q CA 0.616 56.238 55.803 -0.302 0.000 1.072 136 Q CB -1.477 27.125 28.738 -0.227 0.000 1.189 136 Q HN 0.290 nan 8.270 nan 0.000 0.295 137 P HA 0.069 nan 4.420 nan 0.000 0.270 137 P C -0.346 176.959 177.300 0.008 0.000 1.223 137 P CA 0.012 63.186 63.100 0.123 0.000 0.785 137 P CB 0.616 32.489 31.700 0.289 0.000 0.923 138 Q N 0.306 120.049 119.800 -0.094 0.000 2.322 138 Q HA 0.389 4.729 4.340 -0.001 0.000 0.265 138 Q C -0.606 175.462 176.000 0.114 0.000 0.985 138 Q CA -0.914 54.850 55.803 -0.066 0.000 0.849 138 Q CB 1.123 29.726 28.738 -0.225 0.000 1.274 138 Q HN 0.310 nan 8.270 nan 0.000 0.449 139 V N 1.141 121.133 119.914 0.130 0.000 2.814 139 V HA 0.090 4.210 4.120 -0.001 0.000 0.307 139 V C 0.014 176.236 176.094 0.213 0.000 1.089 139 V CA 0.104 62.492 62.300 0.146 0.000 1.212 139 V CB 0.224 32.104 31.823 0.095 0.000 0.912 139 V HN 0.817 nan 8.190 nan 0.000 0.497 140 L N 2.271 123.594 121.223 0.167 0.000 3.607 140 L HA 0.395 4.735 4.340 -0.001 0.000 0.397 140 L C -0.611 176.310 176.870 0.084 0.000 1.225 140 L CA 0.299 55.221 54.840 0.137 0.000 1.188 140 L CB -0.158 42.019 42.059 0.197 0.000 1.299 140 L HN 0.971 nan 8.230 nan 0.000 0.559 141 D N 0.618 121.062 120.400 0.073 0.000 2.185 141 D HA 0.783 5.422 4.640 -0.001 0.000 0.247 141 D C -0.083 176.241 176.300 0.039 0.000 1.027 141 D CA -0.234 53.798 54.000 0.054 0.000 0.861 141 D CB 1.788 42.619 40.800 0.051 0.000 1.202 141 D HN 0.267 nan 8.370 nan 0.000 0.453 142 I N 0.000 120.589 120.570 0.032 0.000 2.984 142 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 142 I CA 0.000 61.316 61.300 0.027 0.000 1.566 142 I CB 0.000 38.014 38.000 0.022 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494