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 2qbk_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 55.324 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 1.932 122.370 120.400 0.064 0.000 2.618 2 K HA 0.316 4.636 4.320 0.000 0.000 0.322 2 K C -0.967 175.699 176.600 0.110 0.000 1.267 2 K CA -0.244 56.088 56.287 0.075 0.000 1.083 2 K CB 0.555 33.086 32.500 0.051 0.000 1.386 2 K HN 0.513 nan 8.250 nan 0.000 0.509 3 T N 0.123 114.778 114.554 0.167 0.000 2.788 3 T HA 0.013 4.363 4.350 0.000 0.000 0.333 3 T C 0.666 175.488 174.700 0.203 0.000 1.090 3 T CA -0.485 61.783 62.100 0.280 0.000 1.094 3 T CB 0.411 69.545 68.868 0.444 0.000 0.999 3 T HN 0.407 nan 8.240 nan 0.000 0.549 4 F N 0.691 120.567 119.950 -0.123 0.000 2.686 4 F HA 0.252 4.779 4.527 0.000 0.000 0.296 4 F C 1.196 176.442 175.800 -0.923 0.000 1.239 4 F CA 1.274 58.900 58.000 -0.624 0.000 1.332 4 F CB 0.261 38.789 39.000 -0.787 0.000 1.168 4 F HN 0.886 nan 8.300 nan 0.000 0.576 5 T N 2.240 115.673 114.554 -1.868 0.000 4.033 5 T HA 0.375 4.725 4.350 0.000 0.000 0.253 5 T C -0.939 173.000 174.700 -1.268 0.000 0.614 5 T CA -0.279 61.107 62.100 -1.190 0.000 0.886 5 T CB -1.084 67.532 68.868 -0.420 0.000 1.286 5 T HN 1.094 nan 8.240 nan 0.000 0.479 6 A N 4.933 126.981 122.820 -1.287 0.000 2.587 6 A HA 0.479 4.799 4.320 0.000 0.000 0.235 6 A C 0.426 177.798 177.584 -0.353 0.000 1.044 6 A CA 0.341 51.988 52.037 -0.649 0.000 0.754 6 A CB 0.225 19.066 19.000 -0.265 0.000 0.968 6 A HN 0.644 nan 8.150 nan 0.000 0.509 7 K N 3.224 123.513 120.400 -0.185 0.000 2.183 7 K HA 0.323 4.643 4.320 0.000 0.000 0.274 7 K C -2.354 174.218 176.600 -0.048 0.000 1.009 7 K CA -2.381 53.850 56.287 -0.094 0.000 0.888 7 K CB 0.720 33.192 32.500 -0.047 0.000 1.078 7 K HN 0.259 nan 8.250 nan 0.000 0.459 8 P HA -0.174 nan 4.420 nan 0.000 0.224 8 P C 0.247 177.555 177.300 0.013 0.000 1.142 8 P CA 1.350 64.446 63.100 -0.008 0.000 0.778 8 P CB 0.473 32.176 31.700 0.005 0.000 0.764 9 E N -1.807 118.401 120.200 0.014 0.000 2.110 9 E HA -0.024 4.326 4.350 0.000 0.000 0.193 9 E C 1.114 177.736 176.600 0.036 0.000 0.950 9 E CA 1.005 57.421 56.400 0.026 0.000 0.840 9 E CB -1.339 28.374 29.700 0.022 0.000 0.809 9 E HN 0.176 nan 8.360 nan 0.000 0.465 10 T N 0.198 114.772 114.554 0.034 0.000 4.320 10 T HA 0.294 4.644 4.350 0.000 0.000 0.221 10 T C 0.087 174.825 174.700 0.064 0.000 0.896 10 T CA -0.398 61.733 62.100 0.052 0.000 0.928 10 T CB -1.036 67.871 68.868 0.064 0.000 1.369 10 T HN -0.218 nan 8.240 nan 0.000 0.836 11 V N 2.450 122.403 119.914 0.064 0.000 2.630 11 V HA 0.428 4.548 4.120 0.000 0.000 0.305 11 V C 1.275 177.429 176.094 0.100 0.000 1.046 11 V CA -1.107 61.239 62.300 0.076 0.000 0.934 11 V CB 1.994 33.858 31.823 0.067 0.000 1.003 11 V HN 0.576 nan 8.190 nan 0.000 0.451 12 K N 2.691 123.159 120.400 0.114 0.000 2.121 12 K HA 0.219 4.539 4.320 0.000 0.000 0.203 12 K C 0.987 177.700 176.600 0.188 0.000 1.041 12 K CA 0.067 56.434 56.287 0.135 0.000 0.969 12 K CB 0.111 32.690 32.500 0.131 0.000 0.799 12 K HN 0.500 nan 8.250 nan 0.000 0.456 13 R N 0.623 121.244 120.500 0.203 0.000 1.619 13 R HA -0.175 4.165 4.340 0.000 0.000 0.059 13 R C -0.772 175.741 176.300 0.355 0.000 0.951 13 R CA 2.165 58.435 56.100 0.283 0.000 1.904 13 R CB -2.469 28.106 30.300 0.459 0.000 0.286 13 R HN 0.706 nan 8.270 nan 0.000 0.719 14 D N -1.313 119.303 120.400 0.361 0.000 10.441 14 D HA -0.175 4.465 4.640 0.000 0.000 0.313 14 D C -0.707 175.792 176.300 0.332 0.000 2.994 14 D CA 1.435 55.611 54.000 0.293 0.000 2.691 14 D CB -0.649 40.330 40.800 0.299 0.000 1.149 14 D HN 0.257 nan 8.370 nan 0.000 0.886 15 W N 1.399 122.645 121.300 -0.090 0.000 2.449 15 W HA 0.590 5.250 4.660 0.000 0.000 0.331 15 W C 0.352 176.671 176.519 -0.333 0.000 1.119 15 W CA 0.035 57.368 57.345 -0.021 0.000 1.240 15 W CB 0.762 30.173 29.460 -0.081 0.000 1.251 15 W HN 0.333 nan 8.180 nan 0.000 0.576 16 Y N -0.157 120.292 120.300 0.248 0.000 2.829 16 Y HA 0.736 5.286 4.550 0.000 0.000 0.322 16 Y C -0.645 175.329 175.900 0.124 0.000 1.357 16 Y CA -1.587 56.600 58.100 0.146 0.000 1.081 16 Y CB 1.058 39.553 38.460 0.059 0.000 1.339 16 Y HN -0.027 nan 8.280 nan 0.000 0.469 17 V N 1.040 121.092 119.914 0.231 0.000 2.891 17 V HA 0.687 4.807 4.120 0.000 0.000 0.304 17 V C -1.486 174.633 176.094 0.042 0.000 1.171 17 V CA -0.738 61.602 62.300 0.066 0.000 0.943 17 V CB 2.123 33.893 31.823 -0.089 0.000 1.037 17 V HN 0.571 nan 8.190 nan 0.000 0.427 18 V N 2.452 122.373 119.914 0.012 0.000 3.147 18 V HA 0.715 4.835 4.120 0.000 0.000 0.306 18 V C -1.927 174.170 176.094 0.005 0.000 1.209 18 V CA -0.397 61.910 62.300 0.012 0.000 1.023 18 V CB 2.565 34.398 31.823 0.018 0.000 1.059 18 V HN 1.012 nan 8.190 nan 0.000 0.435 19 D N 4.101 124.507 120.400 0.010 0.000 2.453 19 D HA 0.561 5.201 4.640 0.000 0.000 0.238 19 D C 0.045 176.362 176.300 0.028 0.000 1.088 19 D CA -0.010 54.000 54.000 0.017 0.000 0.854 19 D CB 1.601 42.408 40.800 0.011 0.000 1.076 19 D HN 0.852 nan 8.370 nan 0.000 0.533 20 A N 3.779 126.622 122.820 0.039 0.000 2.981 20 A HA 0.387 4.707 4.320 0.000 0.000 0.280 20 A C 0.831 178.446 177.584 0.051 0.000 1.743 20 A CA -0.052 52.013 52.037 0.046 0.000 1.430 20 A CB -0.308 18.726 19.000 0.057 0.000 1.085 20 A HN 0.597 nan 8.150 nan 0.000 0.597 21 T N 0.901 115.480 114.554 0.042 0.000 3.274 21 T HA 0.228 4.578 4.350 0.000 0.000 0.186 21 T C 2.088 176.812 174.700 0.040 0.000 0.799 21 T CA 0.612 62.738 62.100 0.043 0.000 1.611 21 T CB -0.702 68.186 68.868 0.033 0.000 2.155 21 T HN 0.550 nan 8.240 nan 0.000 0.427 22 G N 2.815 111.632 108.800 0.029 0.000 2.527 22 G HA2 -0.124 3.836 3.960 0.000 0.000 0.219 22 G HA3 -0.124 3.836 3.960 0.000 0.000 0.219 22 G C 0.473 175.387 174.900 0.022 0.000 1.117 22 G CA 0.533 45.647 45.100 0.023 0.000 0.759 22 G HN 0.262 nan 8.290 nan 0.000 0.556 23 K N 1.067 121.484 120.400 0.028 0.000 2.485 23 K HA 0.046 4.366 4.320 0.000 0.000 0.277 23 K C 1.537 178.155 176.600 0.031 0.000 0.990 23 K CA 0.568 56.872 56.287 0.028 0.000 0.994 23 K CB 0.419 32.938 32.500 0.033 0.000 0.906 23 K HN 0.214 nan 8.250 nan 0.000 0.488 24 T N -0.148 114.419 114.554 0.021 0.000 3.160 24 T HA 0.014 4.364 4.350 0.000 0.000 0.257 24 T C 0.918 175.635 174.700 0.028 0.000 1.147 24 T CA -0.515 61.593 62.100 0.013 0.000 1.064 24 T CB -0.289 68.579 68.868 0.000 0.000 0.949 24 T HN 0.529 nan 8.240 nan 0.000 0.526 25 L N -0.277 120.977 121.223 0.051 0.000 0.586 25 L HA -0.186 4.154 4.340 0.000 0.000 0.356 25 L C 1.041 177.946 176.870 0.059 0.000 1.004 25 L CA 1.535 56.421 54.840 0.077 0.000 1.223 25 L CB -1.414 40.721 42.059 0.126 0.000 0.012 25 L HN 0.871 nan 8.230 nan 0.000 0.092 26 G N 3.735 112.576 108.800 0.068 0.000 4.861 26 G HA2 -0.454 3.506 3.960 0.000 0.000 0.226 26 G HA3 -0.454 3.506 3.960 0.000 0.000 0.226 26 G C 1.139 176.060 174.900 0.035 0.000 1.350 26 G CA 1.029 46.160 45.100 0.052 0.000 1.018 26 G HN 0.946 nan 8.290 nan 0.000 0.712 27 R N 0.867 121.382 120.500 0.026 0.000 2.249 27 R HA 0.044 4.384 4.340 0.000 0.000 0.230 27 R C 2.736 179.046 176.300 0.017 0.000 1.121 27 R CA 1.685 57.795 56.100 0.016 0.000 0.997 27 R CB -0.281 30.025 30.300 0.010 0.000 0.867 27 R HN 0.708 nan 8.270 nan 0.000 0.465 28 L N -2.437 118.801 121.223 0.024 0.000 2.362 28 L HA 0.330 4.670 4.340 0.000 0.000 0.204 28 L C 2.286 179.171 176.870 0.025 0.000 1.060 28 L CA 0.968 55.821 54.840 0.022 0.000 0.827 28 L CB -0.301 41.775 42.059 0.027 0.000 1.027 28 L HN -0.065 nan 8.230 nan 0.000 0.474 29 A N 0.542 123.385 122.820 0.038 0.000 1.873 29 A HA -0.273 4.047 4.320 0.000 0.000 0.218 29 A C 2.412 180.016 177.584 0.032 0.000 1.193 29 A CA 2.775 54.838 52.037 0.044 0.000 0.629 29 A CB -1.557 17.478 19.000 0.059 0.000 0.826 29 A HN 0.612 nan 8.150 nan 0.000 0.447 30 T N -0.994 113.576 114.554 0.027 0.000 2.620 30 T HA -0.301 4.049 4.350 0.000 0.000 0.267 30 T C 1.860 176.569 174.700 0.015 0.000 1.044 30 T CA 2.474 64.586 62.100 0.020 0.000 1.161 30 T CB -0.367 68.510 68.868 0.015 0.000 0.862 30 T HN 0.575 nan 8.240 nan 0.000 0.438 31 E N 0.434 120.641 120.200 0.012 0.000 2.038 31 E HA -0.067 4.283 4.350 0.000 0.000 0.195 31 E C 2.309 178.912 176.600 0.005 0.000 1.000 31 E CA 1.492 57.896 56.400 0.007 0.000 0.803 31 E CB -0.720 28.976 29.700 -0.007 0.000 0.750 31 E HN 0.643 nan 8.360 nan 0.000 0.448 32 L N 0.061 121.285 121.223 0.002 0.000 1.976 32 L HA -0.350 3.990 4.340 0.000 0.000 0.223 32 L C 2.554 179.425 176.870 0.000 0.000 1.081 32 L CA 1.776 56.615 54.840 -0.002 0.000 0.784 32 L CB -0.873 41.196 42.059 0.016 0.000 0.896 32 L HN 0.282 nan 8.230 nan 0.000 0.438 33 A N -0.506 122.323 122.820 0.015 0.000 1.873 33 A HA -0.285 4.035 4.320 0.000 0.000 0.218 33 A C 2.430 180.011 177.584 -0.005 0.000 1.193 33 A CA 2.026 54.070 52.037 0.012 0.000 0.629 33 A CB -0.740 18.272 19.000 0.020 0.000 0.826 33 A HN 0.354 nan 8.150 nan 0.000 0.447 34 R N -0.586 119.916 120.500 0.004 0.000 2.133 34 R HA -0.192 4.148 4.340 0.000 0.000 0.247 34 R C 2.281 178.585 176.300 0.006 0.000 1.151 34 R CA 2.056 58.158 56.100 0.003 0.000 0.971 34 R CB -0.349 29.969 30.300 0.031 0.000 0.866 34 R HN 0.466 nan 8.270 nan 0.000 0.447 35 R N -0.011 120.520 120.500 0.052 0.000 2.057 35 R HA 0.006 4.346 4.340 0.000 0.000 0.229 35 R C 2.243 178.528 176.300 -0.025 0.000 1.136 35 R CA 0.864 57.028 56.100 0.106 0.000 0.952 35 R CB -0.601 29.708 30.300 0.016 0.000 0.848 35 R HN 0.128 nan 8.270 nan 0.000 0.430 36 L N 0.633 121.817 121.223 -0.066 0.000 2.127 36 L HA -0.145 4.195 4.340 0.000 0.000 0.211 36 L C 2.260 179.057 176.870 -0.121 0.000 1.089 36 L CA 1.719 56.487 54.840 -0.120 0.000 0.757 36 L CB -0.887 41.118 42.059 -0.089 0.000 0.899 36 L HN 0.281 nan 8.230 nan 0.000 0.434 37 R N -0.415 120.025 120.500 -0.100 0.000 2.161 37 R HA 0.008 4.348 4.340 0.000 0.000 0.213 37 R C 1.113 177.317 176.300 -0.160 0.000 1.055 37 R CA 0.800 56.837 56.100 -0.105 0.000 0.996 37 R CB 0.131 30.386 30.300 -0.075 0.000 0.901 37 R HN 0.428 nan 8.270 nan 0.000 0.456 38 G N 1.652 110.296 108.800 -0.260 0.000 2.182 38 G HA2 -0.323 3.637 3.960 0.000 0.000 0.248 38 G HA3 -0.323 3.637 3.960 0.000 0.000 0.248 38 G C 0.518 175.136 174.900 -0.469 0.000 1.042 38 G CA 0.678 45.497 45.100 -0.468 0.000 0.775 38 G HN 0.382 nan 8.290 nan 0.000 0.501 39 K N 0.250 120.440 120.400 -0.349 0.000 2.097 39 K HA -0.079 4.241 4.320 0.000 0.000 0.205 39 K C 2.280 178.785 176.600 -0.159 0.000 1.050 39 K CA 2.120 58.297 56.287 -0.183 0.000 0.938 39 K CB -0.320 32.127 32.500 -0.087 0.000 0.718 39 K HN 0.809 nan 8.250 nan 0.000 0.442 40 H N -0.713 118.348 119.070 -0.015 0.000 2.319 40 H HA -0.001 4.555 4.556 0.000 0.000 0.299 40 H C 0.902 176.231 175.328 0.002 0.000 1.092 40 H CA 1.313 57.352 56.048 -0.015 0.000 1.302 40 H CB -0.469 29.271 29.762 -0.037 0.000 1.373 40 H HN 0.051 nan 8.280 nan 0.000 0.497 41 K N 0.259 120.719 120.400 0.099 0.000 2.991 41 K HA 0.377 4.697 4.320 0.000 0.000 0.338 41 K C 0.666 177.306 176.600 0.067 0.000 1.038 41 K CA 0.217 56.596 56.287 0.154 0.000 1.099 41 K CB -0.025 32.541 32.500 0.110 0.000 1.090 41 K HN 0.336 nan 8.250 nan 0.000 0.449 42 A N 1.738 124.604 122.820 0.076 0.000 3.245 42 A HA 0.034 4.354 4.320 0.000 0.000 0.282 42 A C 0.810 178.482 177.584 0.147 0.000 1.417 42 A CA -0.198 51.901 52.037 0.103 0.000 1.149 42 A CB -0.288 18.763 19.000 0.086 0.000 1.155 42 A HN 0.641 nan 8.150 nan 0.000 0.602 43 E N 0.542 120.787 120.200 0.075 0.000 2.444 43 E HA -0.234 4.116 4.350 0.000 0.000 0.204 43 E C -0.037 176.654 176.600 0.152 0.000 1.049 43 E CA 0.304 56.736 56.400 0.052 0.000 0.872 43 E CB -0.247 29.438 29.700 -0.026 0.000 0.791 43 E HN 0.763 nan 8.360 nan 0.000 0.548 44 Y N 0.954 121.302 120.300 0.079 0.000 2.764 44 Y HA -0.165 4.385 4.550 0.000 0.000 0.390 44 Y C -0.123 175.775 175.900 -0.002 0.000 1.406 44 Y CA 1.137 59.301 58.100 0.107 0.000 1.916 44 Y CB -0.339 38.285 38.460 0.274 0.000 1.392 44 Y HN -0.029 nan 8.280 nan 0.000 0.447 45 T N 5.192 119.901 114.554 0.258 0.000 5.011 45 T HA 0.025 4.375 4.350 0.000 0.000 0.146 45 T C -2.093 172.476 174.700 -0.218 0.000 0.520 45 T CA -0.355 61.657 62.100 -0.147 0.000 0.607 45 T CB -0.620 68.036 68.868 -0.354 0.000 0.856 45 T HN 0.413 nan 8.240 nan 0.000 0.335 46 P HA -0.113 nan 4.420 nan 0.000 0.221 46 P C 0.620 177.924 177.300 0.006 0.000 1.141 46 P CA 1.468 64.570 63.100 0.003 0.000 0.794 46 P CB -0.304 31.433 31.700 0.063 0.000 0.764 47 H N -3.629 115.443 119.070 0.004 0.000 2.537 47 H HA 0.486 5.042 4.556 0.000 0.000 0.295 47 H C -0.383 174.935 175.328 -0.018 0.000 1.054 47 H CA -0.638 55.405 56.048 -0.008 0.000 1.156 47 H CB -0.360 29.397 29.762 -0.009 0.000 1.468 47 H HN -0.179 nan 8.280 nan 0.000 0.551 48 V N 0.605 120.386 119.914 -0.221 0.000 2.851 48 V HA 0.060 4.180 4.120 0.000 0.000 0.307 48 V C -0.834 175.194 176.094 -0.109 0.000 1.129 48 V CA -1.132 61.070 62.300 -0.164 0.000 0.932 48 V CB 2.235 33.906 31.823 -0.253 0.000 1.024 48 V HN 0.314 nan 8.190 nan 0.000 0.426 49 D N 2.846 123.203 120.400 -0.071 0.000 2.398 49 D HA 0.147 4.787 4.640 0.000 0.000 0.250 49 D C 1.303 177.560 176.300 -0.072 0.000 1.287 49 D CA 0.573 54.529 54.000 -0.074 0.000 0.992 49 D CB 0.932 41.690 40.800 -0.070 0.000 1.071 49 D HN 0.758 nan 8.370 nan 0.000 0.514 50 T N 0.054 114.561 114.554 -0.078 0.000 3.060 50 T HA 0.258 4.608 4.350 0.000 0.000 0.249 50 T C 1.247 175.905 174.700 -0.069 0.000 1.079 50 T CA -0.211 61.858 62.100 -0.052 0.000 1.013 50 T CB 0.070 68.912 68.868 -0.043 0.000 0.975 50 T HN 0.258 nan 8.240 nan 0.000 0.518 51 G N 1.331 110.059 108.800 -0.119 0.000 2.720 51 G HA2 0.241 4.201 3.960 0.000 0.000 0.237 51 G HA3 0.241 4.201 3.960 0.000 0.000 0.237 51 G C -0.071 174.775 174.900 -0.090 0.000 1.239 51 G CA -0.382 44.636 45.100 -0.137 0.000 0.847 51 G HN 0.191 nan 8.290 nan 0.000 0.593 52 D N -0.765 119.629 120.400 -0.010 0.000 1.976 52 D HA 0.091 4.731 4.640 0.000 0.000 0.285 52 D C -0.082 176.129 176.300 -0.148 0.000 1.092 52 D CA 0.731 54.783 54.000 0.086 0.000 0.993 52 D CB 0.101 40.982 40.800 0.136 0.000 1.167 52 D HN 0.333 nan 8.370 nan 0.000 0.454 53 Y N -0.866 119.342 120.300 -0.153 0.000 2.990 53 Y HA 0.203 4.753 4.550 0.000 0.000 0.240 53 Y C -0.397 175.224 175.900 -0.466 0.000 1.060 53 Y CA -0.631 57.123 58.100 -0.577 0.000 1.167 53 Y CB 0.317 37.959 38.460 -1.365 0.000 1.242 53 Y HN 0.032 nan 8.280 nan 0.000 0.650 54 I N 3.320 123.845 120.570 -0.074 0.000 2.752 54 I HA 0.088 4.258 4.170 0.000 0.000 0.289 54 I C 0.113 176.211 176.117 -0.032 0.000 1.197 54 I CA 0.061 61.359 61.300 -0.003 0.000 1.432 54 I CB -0.075 37.895 38.000 -0.050 0.000 1.359 54 I HN 0.255 nan 8.210 nan 0.000 0.571 55 I N 7.075 127.680 120.570 0.058 0.000 2.410 55 I HA 0.517 4.687 4.170 0.000 0.000 0.286 55 I C -0.329 175.855 176.117 0.112 0.000 1.009 55 I CA -0.988 60.381 61.300 0.115 0.000 1.111 55 I CB 1.300 39.473 38.000 0.289 0.000 1.262 55 I HN 0.231 nan 8.210 nan 0.000 0.443 56 V N 5.692 125.665 119.914 0.099 0.000 3.287 56 V HA 0.033 4.153 4.120 0.000 0.000 0.306 56 V C 0.658 176.827 176.094 0.124 0.000 1.103 56 V CA 0.053 62.405 62.300 0.087 0.000 1.159 56 V CB 1.320 33.189 31.823 0.077 0.000 1.036 56 V HN 0.800 nan 8.190 nan 0.000 0.487 57 L N 1.792 123.065 121.223 0.082 0.000 3.073 57 L HA 0.400 4.740 4.340 0.000 0.000 0.194 57 L C 1.692 178.621 176.870 0.099 0.000 1.355 57 L CA 0.811 55.698 54.840 0.077 0.000 2.306 57 L CB -0.633 41.428 42.059 0.002 0.000 2.239 57 L HN 0.617 nan 8.230 nan 0.000 0.978 58 N N 0.762 119.500 118.700 0.063 0.000 2.000 58 N HA -0.157 4.583 4.740 0.000 0.000 0.198 58 N C 1.463 177.011 175.510 0.063 0.000 1.057 58 N CA 2.477 55.564 53.050 0.062 0.000 0.858 58 N CB -0.614 37.901 38.487 0.047 0.000 1.057 58 N HN 0.658 nan 8.380 nan 0.000 0.423 59 A N 0.187 123.043 122.820 0.061 0.000 2.066 59 A HA -0.327 3.993 4.320 0.000 0.000 0.231 59 A C 1.215 178.832 177.584 0.054 0.000 0.465 59 A CA 2.146 54.219 52.037 0.060 0.000 1.110 59 A CB -2.507 16.524 19.000 0.051 0.000 1.434 59 A HN 0.669 nan 8.150 nan 0.000 0.706 60 D N 0.024 120.446 120.400 0.036 0.000 2.379 60 D HA 0.002 4.642 4.640 0.000 0.000 0.243 60 D C 0.785 177.116 176.300 0.053 0.000 1.088 60 D CA 1.297 55.309 54.000 0.021 0.000 0.925 60 D CB -0.256 40.549 40.800 0.008 0.000 0.888 60 D HN 0.737 nan 8.370 nan 0.000 0.529 61 K N 0.213 120.656 120.400 0.071 0.000 2.644 61 K HA 0.149 4.469 4.320 0.000 0.000 0.198 61 K C -0.494 176.161 176.600 0.091 0.000 1.113 61 K CA -0.330 56.004 56.287 0.078 0.000 1.073 61 K CB 2.125 34.658 32.500 0.055 0.000 0.811 61 K HN -0.043 nan 8.250 nan 0.000 0.508 62 V N 1.449 121.438 119.914 0.125 0.000 2.498 62 V HA 0.530 4.650 4.120 0.000 0.000 0.279 62 V C 0.240 176.423 176.094 0.148 0.000 1.048 62 V CA -0.310 62.066 62.300 0.127 0.000 0.967 62 V CB 0.888 32.795 31.823 0.141 0.000 0.988 62 V HN 0.398 nan 8.190 nan 0.000 0.473 63 A N 4.975 127.839 122.820 0.073 0.000 2.325 63 A HA 0.486 4.806 4.320 0.000 0.000 0.260 63 A C 0.807 178.367 177.584 -0.039 0.000 1.133 63 A CA 0.684 52.729 52.037 0.013 0.000 0.801 63 A CB 0.944 19.942 19.000 -0.004 0.000 1.092 63 A HN 1.598 nan 8.150 nan 0.000 0.504 64 V N -1.917 117.906 119.914 -0.150 0.000 3.289 64 V HA 0.250 4.370 4.120 0.000 0.000 0.262 64 V C 0.519 176.505 176.094 -0.180 0.000 1.707 64 V CA 1.448 63.605 62.300 -0.239 0.000 1.024 64 V CB -0.825 30.600 31.823 -0.664 0.000 0.871 64 V HN 1.736 nan 8.190 nan 0.000 0.397 65 T N 0.097 114.566 114.554 -0.141 0.000 0.541 65 T HA 0.187 4.537 4.350 0.000 0.000 0.774 65 T C 0.636 175.268 174.700 -0.114 0.000 0.992 65 T CA 1.113 63.153 62.100 -0.100 0.000 4.077 65 T CB -1.056 67.771 68.868 -0.069 0.000 2.303 65 T HN 2.493 nan 8.240 nan 0.000 0.398 66 G N 2.796 111.548 108.800 -0.080 0.000 2.682 66 G HA2 -0.286 3.674 3.960 0.000 0.000 0.256 66 G HA3 -0.286 3.674 3.960 0.000 0.000 0.256 66 G C 0.464 175.312 174.900 -0.086 0.000 1.333 66 G CA 0.587 45.644 45.100 -0.073 0.000 0.904 66 G HN 1.083 nan 8.290 nan 0.000 0.569 67 N N 0.536 119.193 118.700 -0.071 0.000 2.449 67 N HA -0.006 4.734 4.740 0.000 0.000 0.191 67 N C 2.032 177.489 175.510 -0.088 0.000 1.161 67 N CA 0.812 53.823 53.050 -0.065 0.000 0.863 67 N CB 0.068 38.532 38.487 -0.039 0.000 0.980 67 N HN 0.612 nan 8.380 nan 0.000 0.458 68 K N 1.005 121.326 120.400 -0.132 0.000 2.107 68 K HA -0.203 4.117 4.320 0.000 0.000 0.211 68 K C 1.873 178.350 176.600 -0.205 0.000 1.049 68 K CA 1.177 57.359 56.287 -0.175 0.000 0.927 68 K CB -0.083 32.268 32.500 -0.247 0.000 0.714 68 K HN -0.043 nan 8.250 nan 0.000 0.452 69 R N 0.597 120.920 120.500 -0.295 0.000 2.153 69 R HA -0.158 4.182 4.340 0.000 0.000 0.252 69 R C 1.980 178.316 176.300 0.061 0.000 1.158 69 R CA 2.362 58.336 56.100 -0.211 0.000 0.975 69 R CB -0.508 29.720 30.300 -0.119 0.000 0.871 69 R HN 0.547 nan 8.270 nan 0.000 0.450 70 T N -5.588 108.975 114.554 0.016 0.000 2.975 70 T HA 0.213 4.563 4.350 0.000 0.000 0.261 70 T C -0.009 174.707 174.700 0.028 0.000 0.984 70 T CA -0.093 62.035 62.100 0.047 0.000 0.911 70 T CB 0.431 69.316 68.868 0.029 0.000 1.127 70 T HN -0.046 nan 8.240 nan 0.000 0.514 71 D N 1.223 121.620 120.400 -0.004 0.000 3.068 71 D HA 0.376 5.016 4.640 0.000 0.000 0.327 71 D C 0.480 176.754 176.300 -0.043 0.000 1.361 71 D CA -0.315 53.674 54.000 -0.017 0.000 0.877 71 D CB 0.608 41.393 40.800 -0.025 0.000 1.088 71 D HN 0.017 nan 8.370 nan 0.000 0.489 72 K N -0.096 120.285 120.400 -0.031 0.000 2.617 72 K HA 0.517 4.837 4.320 0.000 0.000 0.298 72 K C 0.908 177.391 176.600 -0.196 0.000 0.984 72 K CA -0.241 55.979 56.287 -0.111 0.000 1.299 72 K CB 0.475 32.967 32.500 -0.012 0.000 1.608 72 K HN 0.022 nan 8.250 nan 0.000 0.730 73 V N -4.166 115.518 119.914 -0.384 0.000 5.911 73 V HA 0.297 4.417 4.120 0.000 0.000 0.087 73 V C -0.556 175.239 176.094 -0.498 0.000 0.936 73 V CA -0.431 61.549 62.300 -0.533 0.000 1.131 73 V CB -0.527 30.994 31.823 -0.504 0.000 1.861 73 V HN 0.683 nan 8.190 nan 0.000 0.591 74 Y N 0.426 120.533 120.300 -0.322 0.000 2.984 74 Y HA -0.149 4.401 4.550 0.000 0.000 0.132 74 Y C -0.430 175.364 175.900 -0.177 0.000 1.924 74 Y CA -0.092 57.903 58.100 -0.176 0.000 0.976 74 Y CB -2.079 36.312 38.460 -0.114 0.000 1.560 74 Y HN 0.541 nan 8.280 nan 0.000 0.353 75 Y N 1.602 122.023 120.300 0.201 0.000 2.374 75 Y HA 0.671 5.221 4.550 0.000 0.000 0.322 75 Y C 0.790 176.840 175.900 0.250 0.000 1.275 75 Y CA -0.439 57.770 58.100 0.182 0.000 1.307 75 Y CB 1.112 39.638 38.460 0.110 0.000 1.282 75 Y HN 0.418 nan 8.280 nan 0.000 0.509 76 H N 0.474 119.709 119.070 0.275 0.000 3.120 76 H HA 0.151 4.707 4.556 0.000 0.000 0.314 76 H C -2.172 173.266 175.328 0.183 0.000 1.151 76 H CA -0.696 55.462 56.048 0.183 0.000 1.404 76 H CB 0.580 30.412 29.762 0.116 0.000 2.031 76 H HN 0.891 nan 8.280 nan 0.000 0.513 77 H N 2.981 121.872 119.070 -0.300 0.000 2.472 77 H HA 0.151 4.707 4.556 0.000 0.000 0.335 77 H C 0.777 175.898 175.328 -0.344 0.000 1.136 77 H CA 0.598 56.456 56.048 -0.316 0.000 1.264 77 H CB 2.081 31.779 29.762 -0.106 0.000 1.486 77 H HN 0.854 nan 8.280 nan 0.000 0.517 78 T N 0.418 114.512 114.554 -0.766 0.000 2.942 78 T HA 0.101 4.451 4.350 0.000 0.000 0.265 78 T C 1.329 175.996 174.700 -0.055 0.000 1.062 78 T CA 1.025 62.920 62.100 -0.342 0.000 1.139 78 T CB 0.015 68.693 68.868 -0.316 0.000 0.883 78 T HN 0.859 nan 8.240 nan 0.000 0.468 79 G N 0.374 109.080 108.800 -0.155 0.000 2.184 79 G HA2 -0.105 3.855 3.960 0.000 0.000 0.206 79 G HA3 -0.105 3.855 3.960 0.000 0.000 0.206 79 G C -0.197 174.788 174.900 0.142 0.000 0.995 79 G CA -0.007 45.233 45.100 0.233 0.000 0.651 79 G HN 0.784 nan 8.290 nan 0.000 0.511 80 H N -0.979 118.075 119.070 -0.027 0.000 2.737 80 H HA 0.708 5.264 4.556 0.000 0.000 0.358 80 H C 1.562 176.948 175.328 0.096 0.000 1.187 80 H CA -0.362 55.702 56.048 0.027 0.000 1.221 80 H CB 1.058 30.796 29.762 -0.040 0.000 1.799 80 H HN 0.142 nan 8.280 nan 0.000 0.568 81 I N 0.158 120.841 120.570 0.189 0.000 4.454 81 I HA -0.437 3.733 4.170 0.000 0.000 0.102 81 I C 1.616 177.833 176.117 0.167 0.000 0.675 81 I CA 2.789 64.168 61.300 0.132 0.000 0.697 81 I CB -0.592 37.462 38.000 0.089 0.000 0.581 81 I HN 0.777 nan 8.210 nan 0.000 0.219 82 G N -1.909 106.969 108.800 0.130 0.000 2.641 82 G HA2 0.352 4.312 3.960 0.000 0.000 0.211 82 G HA3 0.352 4.312 3.960 0.000 0.000 0.211 82 G C 1.171 176.158 174.900 0.144 0.000 1.190 82 G CA 0.902 46.081 45.100 0.132 0.000 0.842 82 G HN 1.130 nan 8.290 nan 0.000 0.585 83 G N 0.936 109.721 108.800 -0.025 0.000 2.704 83 G HA2 -0.301 3.659 3.960 0.000 0.000 0.344 83 G HA3 -0.301 3.659 3.960 0.000 0.000 0.344 83 G C 0.789 175.628 174.900 -0.101 0.000 1.200 83 G CA 1.150 46.130 45.100 -0.201 0.000 0.962 83 G HN 1.701 nan 8.290 nan 0.000 0.552 84 I N 0.298 120.814 120.570 -0.091 0.000 4.847 84 I HA -0.158 4.012 4.170 0.000 0.000 0.126 84 I C 0.368 176.511 176.117 0.043 0.000 1.192 84 I CA 0.919 62.274 61.300 0.091 0.000 2.660 84 I CB -0.565 37.552 38.000 0.195 0.000 1.953 84 I HN 0.549 nan 8.210 nan 0.000 0.325 85 K N 7.186 127.578 120.400 -0.014 0.000 2.087 85 K HA 0.673 4.993 4.320 0.000 0.000 0.255 85 K C -0.052 176.715 176.600 0.279 0.000 0.988 85 K CA -0.522 55.845 56.287 0.133 0.000 0.915 85 K CB 1.445 34.057 32.500 0.187 0.000 1.043 85 K HN 0.721 nan 8.250 nan 0.000 0.457 86 Q N -1.284 118.652 119.800 0.227 0.000 2.462 86 Q HA 0.772 5.112 4.340 0.000 0.000 0.285 86 Q C -1.789 174.259 176.000 0.081 0.000 1.035 86 Q CA -1.265 54.641 55.803 0.171 0.000 0.799 86 Q CB 2.245 31.102 28.738 0.199 0.000 1.452 86 Q HN 0.500 nan 8.270 nan 0.000 0.404 87 A N 1.234 124.074 122.820 0.034 0.000 2.485 87 A HA 0.524 4.844 4.320 0.000 0.000 0.285 87 A C -0.545 177.091 177.584 0.087 0.000 1.045 87 A CA -0.384 51.678 52.037 0.042 0.000 0.792 87 A CB 1.819 20.831 19.000 0.019 0.000 1.307 87 A HN 0.677 nan 8.150 nan 0.000 0.406 88 T N 1.093 115.688 114.554 0.069 0.000 2.855 88 T HA 0.267 4.617 4.350 0.000 0.000 0.314 88 T C 1.300 176.146 174.700 0.242 0.000 1.077 88 T CA 0.631 62.802 62.100 0.119 0.000 1.095 88 T CB -0.159 68.758 68.868 0.082 0.000 0.987 88 T HN 0.948 nan 8.240 nan 0.000 0.546 89 F N 2.489 122.547 119.950 0.180 0.000 2.048 89 F HA -0.226 4.301 4.527 0.000 0.000 0.296 89 F C 2.377 178.241 175.800 0.106 0.000 1.109 89 F CA 2.809 60.952 58.000 0.238 0.000 1.214 89 F CB -0.473 38.623 39.000 0.161 0.000 0.963 89 F HN 0.930 nan 8.300 nan 0.000 0.491 90 E N -0.008 120.415 120.200 0.372 0.000 2.065 90 E HA -0.322 4.028 4.350 0.000 0.000 0.201 90 E C 2.139 178.757 176.600 0.029 0.000 1.016 90 E CA 2.133 58.656 56.400 0.205 0.000 0.818 90 E CB -0.359 29.443 29.700 0.169 0.000 0.749 90 E HN 0.688 nan 8.360 nan 0.000 0.453 91 E N -0.283 119.934 120.200 0.028 0.000 2.058 91 E HA -0.236 4.114 4.350 0.000 0.000 0.194 91 E C 2.265 178.813 176.600 -0.087 0.000 0.997 91 E CA 1.443 57.834 56.400 -0.016 0.000 0.801 91 E CB -0.164 29.540 29.700 0.006 0.000 0.746 91 E HN 0.367 nan 8.360 nan 0.000 0.450 92 M N 0.210 119.721 119.600 -0.148 0.000 2.082 92 M HA -0.197 4.283 4.480 0.000 0.000 0.258 92 M C 2.452 178.585 176.300 -0.277 0.000 1.069 92 M CA 1.229 56.369 55.300 -0.266 0.000 1.102 92 M CB -0.790 31.542 32.600 -0.448 0.000 1.336 92 M HN 0.140 nan 8.290 nan 0.000 0.404 93 I N 0.678 121.047 120.570 -0.334 0.000 2.208 93 I HA -0.240 3.930 4.170 0.000 0.000 0.245 93 I C 2.603 178.642 176.117 -0.130 0.000 1.097 93 I CA 1.558 62.703 61.300 -0.258 0.000 1.363 93 I CB -0.966 36.901 38.000 -0.222 0.000 1.051 93 I HN 0.257 nan 8.210 nan 0.000 0.413 94 A N 0.529 123.294 122.820 -0.092 0.000 1.881 94 A HA -0.216 4.104 4.320 0.000 0.000 0.219 94 A C 1.112 178.661 177.584 -0.059 0.000 1.215 94 A CA 2.118 54.123 52.037 -0.054 0.000 0.648 94 A CB -0.637 18.340 19.000 -0.038 0.000 0.832 94 A HN 0.507 nan 8.150 nan 0.000 0.455 95 R N -2.833 117.620 120.500 -0.077 0.000 2.513 95 R HA 0.699 5.039 4.340 0.000 0.000 0.301 95 R C -0.347 175.894 176.300 -0.099 0.000 0.968 95 R CA -0.682 55.374 56.100 -0.072 0.000 0.872 95 R CB 0.771 31.036 30.300 -0.058 0.000 1.177 95 R HN 0.288 nan 8.270 nan 0.000 0.444 96 R N 1.540 121.988 120.500 -0.087 0.000 3.076 96 R HA -0.107 4.233 4.340 0.000 0.000 0.261 96 R C -1.911 174.308 176.300 -0.136 0.000 0.930 96 R CA 0.179 56.220 56.100 -0.099 0.000 0.649 96 R CB -1.012 29.228 30.300 -0.100 0.000 1.350 96 R HN 0.577 nan 8.270 nan 0.000 0.453 97 P HA -0.117 nan 4.420 nan 0.000 0.221 97 P C 0.700 177.919 177.300 -0.135 0.000 1.150 97 P CA 0.929 63.928 63.100 -0.169 0.000 0.800 97 P CB 0.275 31.900 31.700 -0.125 0.000 0.787 98 E N 0.370 120.519 120.200 -0.084 0.000 2.086 98 E HA -0.246 4.104 4.350 0.000 0.000 0.205 98 E C 1.930 178.501 176.600 -0.048 0.000 1.027 98 E CA 1.485 57.857 56.400 -0.047 0.000 0.830 98 E CB -0.936 28.737 29.700 -0.044 0.000 0.751 98 E HN 0.317 nan 8.360 nan 0.000 0.456 99 R N 0.485 120.931 120.500 -0.090 0.000 2.139 99 R HA -0.132 4.208 4.340 0.000 0.000 0.243 99 R C 2.305 178.517 176.300 -0.146 0.000 1.145 99 R CA 1.416 57.451 56.100 -0.108 0.000 0.976 99 R CB -0.934 29.259 30.300 -0.179 0.000 0.866 99 R HN 0.108 nan 8.270 nan 0.000 0.449 100 V N 1.579 121.368 119.914 -0.208 0.000 2.527 100 V HA -0.245 3.875 4.120 0.000 0.000 0.255 100 V C 2.080 178.175 176.094 0.001 0.000 1.081 100 V CA 1.516 63.707 62.300 -0.182 0.000 1.092 100 V CB -0.453 31.248 31.823 -0.203 0.000 0.673 100 V HN 0.289 nan 8.190 nan 0.000 0.470 101 I N -1.071 119.509 120.570 0.016 0.000 2.947 101 I HA 0.035 4.205 4.170 0.000 0.000 0.263 101 I C 2.343 178.521 176.117 0.102 0.000 1.130 101 I CA 0.585 61.928 61.300 0.072 0.000 1.448 101 I CB -1.401 36.642 38.000 0.072 0.000 1.222 101 I HN 0.296 nan 8.210 nan 0.000 0.453 102 E N 1.597 121.876 120.200 0.131 0.000 2.086 102 E HA -0.262 4.088 4.350 0.000 0.000 0.200 102 E C 2.140 178.771 176.600 0.052 0.000 1.012 102 E CA 2.255 58.831 56.400 0.292 0.000 0.812 102 E CB -0.338 29.559 29.700 0.327 0.000 0.743 102 E HN 0.649 nan 8.360 nan 0.000 0.453 103 I N -1.713 118.839 120.570 -0.030 0.000 2.480 103 I HA 0.056 4.226 4.170 0.000 0.000 0.251 103 I C 2.299 178.422 176.117 0.010 0.000 1.124 103 I CA 1.264 62.523 61.300 -0.069 0.000 1.444 103 I CB -0.263 37.706 38.000 -0.051 0.000 1.098 103 I HN -0.098 nan 8.210 nan 0.000 0.428 104 A N 1.358 124.217 122.820 0.065 0.000 2.024 104 A HA -0.090 4.230 4.320 0.000 0.000 0.220 104 A C 2.362 179.986 177.584 0.066 0.000 1.164 104 A CA 2.417 54.510 52.037 0.093 0.000 0.643 104 A CB -1.147 17.925 19.000 0.120 0.000 0.806 104 A HN 0.612 nan 8.150 nan 0.000 0.451 105 V N -3.515 116.441 119.914 0.069 0.000 3.125 105 V HA 0.170 4.290 4.120 0.000 0.000 0.249 105 V C 1.965 178.085 176.094 0.043 0.000 1.113 105 V CA 1.708 64.055 62.300 0.079 0.000 1.106 105 V CB -0.391 31.515 31.823 0.139 0.000 0.768 105 V HN 0.261 nan 8.190 nan 0.000 0.468 106 K N 2.068 122.442 120.400 -0.043 0.000 2.365 106 K HA 0.150 4.470 4.320 0.000 0.000 0.199 106 K C 1.885 178.432 176.600 -0.087 0.000 1.045 106 K CA 1.474 57.657 56.287 -0.173 0.000 0.962 106 K CB -0.693 31.551 32.500 -0.426 0.000 0.759 106 K HN 0.547 nan 8.250 nan 0.000 0.469 107 G N -0.256 108.524 108.800 -0.034 0.000 2.492 107 G HA2 -0.084 3.876 3.960 0.000 0.000 0.214 107 G HA3 -0.084 3.876 3.960 0.000 0.000 0.214 107 G C 1.322 176.223 174.900 0.000 0.000 1.147 107 G CA 0.190 45.284 45.100 -0.010 0.000 0.809 107 G HN 0.164 nan 8.290 nan 0.000 0.533 108 M N 0.320 119.925 119.600 0.009 0.000 2.254 108 M HA 0.218 4.698 4.480 0.000 0.000 0.265 108 M C 1.038 177.341 176.300 0.006 0.000 1.066 108 M CA 0.471 55.779 55.300 0.012 0.000 1.123 108 M CB -0.652 31.961 32.600 0.021 0.000 1.388 108 M HN 0.030 nan 8.290 nan 0.000 0.425 109 L N 2.126 123.352 121.223 0.006 0.000 2.452 109 L HA 0.132 4.472 4.340 0.000 0.000 0.267 109 L C -1.740 175.127 176.870 -0.004 0.000 1.188 109 L CA -1.452 53.390 54.840 0.005 0.000 0.821 109 L CB -0.126 41.944 42.059 0.018 0.000 1.102 109 L HN 0.016 nan 8.230 nan 0.000 0.470 110 P HA 0.291 nan 4.420 nan 0.000 0.280 110 P C -0.725 176.574 177.300 -0.002 0.000 1.272 110 P CA -0.609 62.490 63.100 -0.003 0.000 0.819 110 P CB 1.375 33.075 31.700 -0.001 0.000 1.122 111 K N -0.277 120.122 120.400 -0.001 0.000 2.334 111 K HA -0.229 4.091 4.320 0.000 0.000 0.118 111 K C 1.380 177.978 176.600 -0.003 0.000 1.375 111 K CA 2.070 58.357 56.287 -0.000 0.000 0.671 111 K CB -2.189 30.314 32.500 0.005 0.000 0.495 111 K HN 0.712 nan 8.250 nan 0.000 1.014 112 G N -2.033 106.768 108.800 0.002 0.000 2.645 112 G HA2 0.147 4.107 3.960 0.000 0.000 0.210 112 G HA3 0.147 4.107 3.960 0.000 0.000 0.210 112 G C -1.575 173.333 174.900 0.013 0.000 1.304 112 G CA 0.375 45.477 45.100 0.003 0.000 0.556 112 G HN 0.465 nan 8.290 nan 0.000 1.003 113 P HA -0.066 nan 4.420 nan 0.000 0.212 113 P C 1.942 179.256 177.300 0.024 0.000 1.178 113 P CA 0.838 63.950 63.100 0.020 0.000 0.915 113 P CB 0.111 31.821 31.700 0.018 0.000 0.788 114 L N -0.397 120.839 121.223 0.021 0.000 2.102 114 L HA 0.155 4.495 4.340 0.000 0.000 0.202 114 L C 2.684 179.565 176.870 0.019 0.000 1.076 114 L CA 2.020 56.871 54.840 0.018 0.000 0.761 114 L CB -1.565 40.504 42.059 0.017 0.000 0.921 114 L HN -0.013 nan 8.230 nan 0.000 0.444 115 G N -0.418 108.392 108.800 0.018 0.000 2.631 115 G HA2 -0.447 3.513 3.960 0.000 0.000 0.219 115 G HA3 -0.447 3.513 3.960 0.000 0.000 0.219 115 G C 1.727 176.659 174.900 0.053 0.000 1.214 115 G CA 1.243 46.356 45.100 0.022 0.000 0.785 115 G HN 0.343 nan 8.290 nan 0.000 0.596 116 R N 1.003 121.537 120.500 0.056 0.000 2.105 116 R HA 0.040 4.380 4.340 0.000 0.000 0.239 116 R C 2.819 179.202 176.300 0.139 0.000 1.135 116 R CA 1.809 57.979 56.100 0.116 0.000 0.967 116 R CB -0.847 29.498 30.300 0.076 0.000 0.861 116 R HN 0.313 nan 8.270 nan 0.000 0.442 117 A N -0.157 122.706 122.820 0.071 0.000 2.084 117 A HA -0.176 4.144 4.320 0.000 0.000 0.221 117 A C 2.020 179.608 177.584 0.007 0.000 1.161 117 A CA 1.852 53.914 52.037 0.042 0.000 0.653 117 A CB -0.444 18.570 19.000 0.025 0.000 0.802 117 A HN 0.436 nan 8.150 nan 0.000 0.457 118 M N -2.780 116.827 119.600 0.012 0.000 2.516 118 M HA 0.159 4.639 4.480 0.000 0.000 0.259 118 M C 1.921 178.200 176.300 -0.035 0.000 1.146 118 M CA 0.559 55.828 55.300 -0.051 0.000 1.122 118 M CB -0.104 32.470 32.600 -0.044 0.000 1.341 118 M HN 0.537 nan 8.290 nan 0.000 0.478 119 F N 2.704 122.608 119.950 -0.077 0.000 2.146 119 F HA -0.147 4.380 4.527 0.000 0.000 0.298 119 F C 2.602 178.367 175.800 -0.059 0.000 1.096 119 F CA 1.466 59.428 58.000 -0.064 0.000 1.275 119 F CB -0.141 38.836 39.000 -0.038 0.000 1.008 119 F HN 0.012 nan 8.300 nan 0.000 0.480 120 R N 0.959 121.320 120.500 -0.232 0.000 2.170 120 R HA -0.196 4.144 4.340 0.000 0.000 0.242 120 R C 1.790 177.923 176.300 -0.279 0.000 1.145 120 R CA 1.653 57.580 56.100 -0.289 0.000 0.984 120 R CB -0.963 29.310 30.300 -0.046 0.000 0.869 120 R HN 0.348 nan 8.270 nan 0.000 0.455 121 K N 1.306 121.535 120.400 -0.284 0.000 1.965 121 K HA -0.043 4.277 4.320 0.000 0.000 0.214 121 K C 1.314 177.733 176.600 -0.301 0.000 1.046 121 K CA 0.797 56.891 56.287 -0.321 0.000 0.944 121 K CB -0.448 31.632 32.500 -0.700 0.000 0.726 121 K HN 0.141 nan 8.250 nan 0.000 0.441 122 L N 2.126 123.142 121.223 -0.345 0.000 2.578 122 L HA -0.079 4.261 4.340 0.000 0.000 0.279 122 L C 0.094 176.815 176.870 -0.247 0.000 1.227 122 L CA 0.116 54.803 54.840 -0.257 0.000 0.900 122 L CB 0.489 42.432 42.059 -0.192 0.000 1.144 122 L HN 0.013 nan 8.230 nan 0.000 0.496 123 K N 2.981 123.339 120.400 -0.070 0.000 2.651 123 K HA 0.628 4.949 4.320 0.000 0.000 0.283 123 K C 0.341 176.945 176.600 0.007 0.000 1.018 123 K CA 0.248 56.531 56.287 -0.007 0.000 1.127 123 K CB 0.995 33.645 32.500 0.251 0.000 1.501 123 K HN 0.538 nan 8.250 nan 0.000 0.608 124 V N -5.196 114.726 119.914 0.014 0.000 5.313 124 V HA 0.400 4.520 4.120 0.000 0.000 0.120 124 V C -0.727 175.480 176.094 0.188 0.000 1.155 124 V CA -0.589 61.744 62.300 0.055 0.000 1.083 124 V CB -0.810 31.000 31.823 -0.021 0.000 1.455 124 V HN 0.591 nan 8.190 nan 0.000 0.640 125 Y N -0.428 119.891 120.300 0.031 0.000 2.504 125 Y HA 0.040 4.590 4.550 0.000 0.000 0.025 125 Y C 1.329 177.238 175.900 0.014 0.000 1.700 125 Y CA 0.447 58.562 58.100 0.024 0.000 1.420 125 Y CB -1.578 36.907 38.460 0.041 0.000 2.066 125 Y HN 0.688 nan 8.280 nan 0.000 0.254 126 A N 0.896 123.841 122.820 0.210 0.000 1.855 126 A HA 0.488 4.808 4.320 0.000 0.000 0.213 126 A C 1.102 178.743 177.584 0.094 0.000 1.195 126 A CA 1.660 53.761 52.037 0.108 0.000 0.610 126 A CB -0.500 18.549 19.000 0.083 0.000 0.837 126 A HN 2.114 nan 8.150 nan 0.000 0.444 127 G N -1.247 107.612 108.800 0.098 0.000 1.834 127 G HA2 0.374 4.334 3.960 0.000 0.000 0.247 127 G HA3 0.374 4.334 3.960 0.000 0.000 0.247 127 G C -0.535 174.390 174.900 0.040 0.000 1.691 127 G CA -0.113 45.025 45.100 0.063 0.000 0.922 127 G HN 0.434 nan 8.290 nan 0.000 0.682 128 N N 0.286 119.001 118.700 0.025 0.000 2.783 128 N HA -0.138 4.602 4.740 0.000 0.000 0.247 128 N C -0.456 175.064 175.510 0.017 0.000 1.089 128 N CA 1.975 55.035 53.050 0.016 0.000 0.690 128 N CB -0.519 37.979 38.487 0.018 0.000 0.991 128 N HN 1.084 nan 8.380 nan 0.000 0.552 129 E N -0.123 120.075 120.200 -0.003 0.000 2.642 129 E HA 0.172 4.522 4.350 0.000 0.000 0.374 129 E C -0.809 175.616 176.600 -0.292 0.000 0.961 129 E CA -0.653 55.715 56.400 -0.053 0.000 0.748 129 E CB -0.191 29.490 29.700 -0.031 0.000 1.516 129 E HN 0.361 nan 8.360 nan 0.000 0.388 130 H N 1.157 119.856 119.070 -0.618 0.000 2.505 130 H HA 0.499 5.055 4.556 0.000 0.000 0.338 130 H C -0.609 174.366 175.328 -0.588 0.000 1.057 130 H CA -1.321 54.003 56.048 -1.207 0.000 1.202 130 H CB 0.946 30.150 29.762 -0.929 0.000 1.466 130 H HN 0.207 nan 8.280 nan 0.000 0.499 131 N N 2.138 120.517 118.700 -0.534 0.000 2.441 131 N HA -0.028 4.712 4.740 0.000 0.000 0.225 131 N C -0.096 175.257 175.510 -0.262 0.000 1.208 131 N CA 0.052 52.914 53.050 -0.314 0.000 0.847 131 N CB -0.179 38.239 38.487 -0.116 0.000 1.121 131 N HN 0.586 nan 8.380 nan 0.000 0.479 132 H N -0.937 118.037 119.070 -0.161 0.000 2.674 132 H HA 0.341 4.897 4.556 0.000 0.000 0.274 132 H C 1.590 176.785 175.328 -0.223 0.000 1.121 132 H CA -0.480 55.502 56.048 -0.110 0.000 1.132 132 H CB 0.254 30.085 29.762 0.116 0.000 1.606 132 H HN 0.171 nan 8.280 nan 0.000 0.558 133 A N 1.406 124.073 122.820 -0.255 0.000 1.971 133 A HA -0.250 4.070 4.320 0.000 0.000 0.222 133 A C 2.506 180.002 177.584 -0.148 0.000 1.182 133 A CA 1.830 53.737 52.037 -0.216 0.000 0.649 133 A CB -0.747 18.103 19.000 -0.249 0.000 0.818 133 A HN 0.410 nan 8.150 nan 0.000 0.458 134 A N -1.794 120.933 122.820 -0.156 0.000 2.285 134 A HA -0.105 4.215 4.320 0.000 0.000 0.214 134 A C 1.810 179.253 177.584 -0.235 0.000 1.188 134 A CA 1.853 53.791 52.037 -0.166 0.000 0.707 134 A CB -0.325 18.586 19.000 -0.148 0.000 0.771 134 A HN 0.598 nan 8.150 nan 0.000 0.488 135 Q N -1.471 118.150 119.800 -0.299 0.000 2.281 135 Q HA 0.165 4.505 4.340 0.000 0.000 0.215 135 Q C -0.227 175.628 176.000 -0.241 0.000 0.867 135 Q CA 0.277 55.821 55.803 -0.433 0.000 0.940 135 Q CB 0.223 28.392 28.738 -0.949 0.000 1.111 135 Q HN 0.729 nan 8.270 nan 0.000 0.513 136 Q N 0.021 119.746 119.800 -0.124 0.000 2.447 136 Q HA -0.179 4.161 4.340 0.000 0.000 0.348 136 Q C -2.286 173.702 176.000 -0.020 0.000 1.421 136 Q CA 0.050 55.822 55.803 -0.052 0.000 0.978 136 Q CB -1.772 26.924 28.738 -0.069 0.000 1.191 136 Q HN 0.209 nan 8.270 nan 0.000 0.371 137 P HA 0.012 nan 4.420 nan 0.000 0.276 137 P C -0.578 176.736 177.300 0.023 0.000 1.230 137 P CA -0.100 63.049 63.100 0.082 0.000 0.776 137 P CB 0.736 32.596 31.700 0.268 0.000 0.888 138 Q N 1.716 121.466 119.800 -0.083 0.000 2.295 138 Q HA 0.319 4.659 4.340 0.000 0.000 0.259 138 Q C 0.293 176.355 176.000 0.103 0.000 0.976 138 Q CA -1.059 54.732 55.803 -0.019 0.000 0.923 138 Q CB 0.350 29.050 28.738 -0.064 0.000 1.185 138 Q HN 0.313 nan 8.270 nan 0.000 0.410 139 V N 1.355 121.324 119.914 0.092 0.000 3.239 139 V HA 0.012 4.132 4.120 0.000 0.000 0.297 139 V C 0.000 176.185 176.094 0.152 0.000 1.206 139 V CA -0.172 62.190 62.300 0.102 0.000 1.325 139 V CB -0.099 31.758 31.823 0.056 0.000 0.981 139 V HN 0.752 nan 8.190 nan 0.000 0.513 140 L N 0.689 121.979 121.223 0.112 0.000 2.388 140 L HA 0.608 4.948 4.340 0.000 0.000 0.264 140 L C -0.731 176.152 176.870 0.022 0.000 0.998 140 L CA -0.612 54.270 54.840 0.071 0.000 0.817 140 L CB 2.073 44.145 42.059 0.021 0.000 1.338 140 L HN 0.736 nan 8.230 nan 0.000 0.414 141 D N 5.687 126.088 120.400 0.002 0.000 2.402 141 D HA 0.480 5.120 4.640 0.000 0.000 0.235 141 D C 0.316 176.607 176.300 -0.014 0.000 1.226 141 D CA 0.537 54.535 54.000 -0.003 0.000 0.918 141 D CB 0.001 40.798 40.800 -0.004 0.000 1.043 141 D HN 0.405 nan 8.370 nan 0.000 0.506 142 I N 0.000 120.566 120.570 -0.006 0.000 2.984 142 I HA 0.000 4.170 4.170 0.000 0.000 0.288 142 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 142 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494