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 2ed4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKEAFKEALA RFASGVTVVA ARLGEEERGM TATAFMSLSL EPPLVALAVS DATA SEQUENCE ERAKLLPVLE GAGAFTVSLL REGQEAVSEH FAGRPKEGIA LEEGRVKGAL DATA SEQUENCE AVLRCRLHAL YPGGDHRIVV GLVEEVELGE GGPPLVYFQR GYRRLVWPS 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 0.000 176.333 176.300 0.055 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 K N -0.396 120.039 120.400 0.058 0.000 3.035 2 K HA -0.215 4.104 4.320 -0.001 0.000 0.262 2 K C 0.542 177.221 176.600 0.131 0.000 1.024 2 K CA 1.008 57.359 56.287 0.106 0.000 0.748 2 K CB -1.257 31.334 32.500 0.152 0.000 1.247 2 K HN 0.747 nan 8.250 nan 0.000 0.482 3 E N 0.247 120.494 120.200 0.078 0.000 2.058 3 E HA -0.147 4.203 4.350 -0.001 0.000 0.194 3 E C 2.085 178.720 176.600 0.058 0.000 0.997 3 E CA 1.875 58.308 56.400 0.055 0.000 0.801 3 E CB -0.147 29.573 29.700 0.032 0.000 0.746 3 E HN 0.538 nan 8.360 nan 0.000 0.450 4 A N 0.080 122.944 122.820 0.075 0.000 1.898 4 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 4 A C 2.122 179.769 177.584 0.105 0.000 1.181 4 A CA 1.258 53.338 52.037 0.072 0.000 0.620 4 A CB -0.803 18.240 19.000 0.071 0.000 0.819 4 A HN 0.329 nan 8.150 nan 0.000 0.442 5 F N 0.979 120.926 119.950 -0.006 0.000 2.095 5 F HA -0.165 4.362 4.527 -0.001 0.000 0.298 5 F C 2.103 177.900 175.800 -0.005 0.000 1.104 5 F CA 2.155 60.151 58.000 -0.007 0.000 1.232 5 F CB -0.266 38.728 39.000 -0.009 0.000 0.987 5 F HN 0.140 nan 8.300 nan 0.000 0.475 6 K N -0.323 120.049 120.400 -0.046 0.000 2.057 6 K HA -0.220 4.100 4.320 -0.001 0.000 0.207 6 K C 2.029 178.539 176.600 -0.149 0.000 1.049 6 K CA 1.527 57.723 56.287 -0.151 0.000 0.931 6 K CB -0.322 32.166 32.500 -0.020 0.000 0.714 6 K HN 0.180 nan 8.250 nan 0.000 0.440 7 E N 1.285 121.434 120.200 -0.085 0.000 2.077 7 E HA -0.154 4.196 4.350 -0.001 0.000 0.193 7 E C 1.745 178.285 176.600 -0.100 0.000 0.989 7 E CA 1.598 57.947 56.400 -0.085 0.000 0.800 7 E CB -0.191 29.481 29.700 -0.046 0.000 0.746 7 E HN 0.271 nan 8.360 nan 0.000 0.452 8 A N 0.583 123.346 122.820 -0.096 0.000 1.877 8 A HA -0.118 4.202 4.320 -0.001 0.000 0.216 8 A C 2.122 179.646 177.584 -0.100 0.000 1.186 8 A CA 1.365 53.357 52.037 -0.075 0.000 0.620 8 A CB -0.602 18.366 19.000 -0.053 0.000 0.822 8 A HN 0.343 nan 8.150 nan 0.000 0.443 9 L N -0.695 120.389 121.223 -0.232 0.000 2.201 9 L HA -0.087 4.253 4.340 -0.001 0.000 0.212 9 L C 2.818 179.658 176.870 -0.051 0.000 1.105 9 L CA 1.673 56.401 54.840 -0.187 0.000 0.775 9 L CB -1.535 40.282 42.059 -0.405 0.000 0.913 9 L HN 0.472 nan 8.230 nan 0.000 0.440 10 A N -0.409 122.344 122.820 -0.113 0.000 2.119 10 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 10 A C 2.160 179.598 177.584 -0.243 0.000 1.153 10 A CA 0.695 52.638 52.037 -0.157 0.000 0.692 10 A CB -0.342 18.531 19.000 -0.211 0.000 0.799 10 A HN 0.352 nan 8.150 nan 0.000 0.458 11 R N -2.017 118.434 120.500 -0.082 0.000 2.334 11 R HA 0.174 4.513 4.340 -0.001 0.000 0.220 11 R C -0.661 175.880 176.300 0.402 0.000 0.917 11 R CA -0.176 55.973 56.100 0.082 0.000 1.073 11 R CB 0.004 30.358 30.300 0.089 0.000 1.056 11 R HN 0.442 nan 8.270 nan 0.000 0.506 12 F N 1.695 121.745 119.950 0.167 0.000 2.332 12 F HA 0.444 4.970 4.527 -0.001 0.000 0.368 12 F C 0.032 175.980 175.800 0.245 0.000 1.110 12 F CA -1.541 56.560 58.000 0.168 0.000 1.087 12 F CB 0.470 39.510 39.000 0.067 0.000 1.235 12 F HN -0.077 nan 8.300 nan 0.000 0.470 13 A N 4.263 126.942 122.820 -0.236 0.000 2.386 13 A HA 0.643 4.962 4.320 -0.001 0.000 0.248 13 A C -0.194 177.153 177.584 -0.395 0.000 1.082 13 A CA 0.464 52.402 52.037 -0.165 0.000 0.789 13 A CB 0.111 18.913 19.000 -0.331 0.000 1.025 13 A HN 1.099 nan 8.150 nan 0.000 0.490 14 S N -0.044 115.608 115.700 -0.081 0.000 2.567 14 S HA 0.671 5.140 4.470 -0.001 0.000 0.270 14 S C 0.013 174.662 174.600 0.083 0.000 1.152 14 S CA -0.266 57.932 58.200 -0.004 0.000 0.835 14 S CB 0.588 63.877 63.200 0.149 0.000 1.115 14 S HN 1.822 nan 8.310 nan 0.000 0.459 15 G N 0.012 108.863 108.800 0.085 0.000 2.653 15 G HA2 0.547 4.506 3.960 -0.001 0.000 0.265 15 G HA3 0.547 4.506 3.960 -0.001 0.000 0.265 15 G C -0.880 174.080 174.900 0.101 0.000 1.237 15 G CA -0.575 44.571 45.100 0.076 0.000 0.946 15 G HN 1.152 nan 8.290 nan 0.000 0.522 16 V N 0.084 120.039 119.914 0.069 0.000 2.540 16 V HA 0.642 4.761 4.120 -0.001 0.000 0.302 16 V C 0.421 176.501 176.094 -0.023 0.000 1.035 16 V CA -0.362 61.974 62.300 0.059 0.000 0.873 16 V CB 1.445 33.344 31.823 0.128 0.000 0.992 16 V HN 1.172 nan 8.190 nan 0.000 0.428 17 T N 1.478 115.995 114.554 -0.062 0.000 2.926 17 T HA 0.823 5.172 4.350 -0.001 0.000 0.289 17 T C -0.978 173.653 174.700 -0.114 0.000 1.054 17 T CA -0.788 61.220 62.100 -0.152 0.000 1.015 17 T CB 2.029 70.709 68.868 -0.313 0.000 1.167 17 T HN 0.330 nan 8.240 nan 0.000 0.526 18 V N 1.966 121.781 119.914 -0.166 0.000 2.443 18 V HA 0.498 4.618 4.120 -0.001 0.000 0.293 18 V C -0.395 175.572 176.094 -0.211 0.000 1.021 18 V CA -0.754 61.417 62.300 -0.214 0.000 0.848 18 V CB 1.588 33.190 31.823 -0.369 0.000 0.998 18 V HN 0.913 nan 8.190 nan 0.000 0.424 19 V N 4.130 123.946 119.914 -0.163 0.000 2.481 19 V HA 0.906 5.026 4.120 -0.001 0.000 0.286 19 V C 0.380 176.404 176.094 -0.117 0.000 1.042 19 V CA -0.207 62.025 62.300 -0.113 0.000 0.928 19 V CB 1.508 33.254 31.823 -0.128 0.000 0.986 19 V HN 1.005 nan 8.190 nan 0.000 0.462 20 A N 3.569 126.362 122.820 -0.044 0.000 2.539 20 A HA 1.027 5.347 4.320 -0.001 0.000 0.296 20 A C -0.586 177.038 177.584 0.067 0.000 1.073 20 A CA -0.171 51.848 52.037 -0.031 0.000 0.700 20 A CB 2.049 20.994 19.000 -0.090 0.000 1.296 20 A HN 1.545 nan 8.150 nan 0.000 0.405 21 A N 0.648 123.501 122.820 0.055 0.000 2.587 21 A HA 0.962 5.282 4.320 -0.001 0.000 0.293 21 A C -0.582 177.034 177.584 0.054 0.000 1.087 21 A CA -0.511 51.578 52.037 0.087 0.000 0.692 21 A CB 1.548 20.606 19.000 0.098 0.000 1.291 21 A HN 1.695 nan 8.150 nan 0.000 0.407 22 R N 0.417 120.947 120.500 0.051 0.000 2.626 22 R HA 0.684 5.023 4.340 -0.001 0.000 0.274 22 R C -2.374 173.945 176.300 0.031 0.000 1.031 22 R CA -0.505 55.618 56.100 0.037 0.000 0.898 22 R CB 1.325 31.644 30.300 0.031 0.000 1.222 22 R HN 0.604 nan 8.270 nan 0.000 0.455 23 L N 5.721 126.960 121.223 0.026 0.000 2.445 23 L HA 0.465 4.804 4.340 -0.001 0.000 0.252 23 L C 0.522 177.402 176.870 0.017 0.000 1.105 23 L CA 0.449 55.301 54.840 0.021 0.000 0.943 23 L CB 1.158 43.229 42.059 0.019 0.000 1.277 23 L HN 1.171 nan 8.230 nan 0.000 0.465 24 G N 2.255 111.064 108.800 0.016 0.000 3.594 24 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.285 24 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.285 24 G C 0.559 175.469 174.900 0.015 0.000 1.551 24 G CA 0.395 45.503 45.100 0.013 0.000 1.061 24 G HN 0.536 nan 8.290 nan 0.000 0.624 25 E N 1.149 121.359 120.200 0.016 0.000 2.601 25 E HA 0.215 4.564 4.350 -0.001 0.000 0.219 25 E C 0.406 177.020 176.600 0.023 0.000 0.964 25 E CA 0.095 56.506 56.400 0.019 0.000 1.050 25 E CB 1.201 30.910 29.700 0.016 0.000 1.068 25 E HN 0.543 nan 8.360 nan 0.000 0.496 26 E N 2.619 122.833 120.200 0.023 0.000 2.001 26 E HA 0.091 4.441 4.350 -0.001 0.000 0.279 26 E C -0.819 175.800 176.600 0.032 0.000 1.045 26 E CA -0.096 56.320 56.400 0.026 0.000 0.833 26 E CB 0.485 30.198 29.700 0.021 0.000 1.077 26 E HN 0.025 nan 8.360 nan 0.000 0.397 27 E N 4.487 124.712 120.200 0.042 0.000 2.187 27 E HA 0.312 4.662 4.350 -0.001 0.000 0.268 27 E C -0.919 175.722 176.600 0.068 0.000 0.896 27 E CA -0.910 55.520 56.400 0.051 0.000 0.766 27 E CB 0.840 30.572 29.700 0.053 0.000 1.142 27 E HN 0.336 nan 8.360 nan 0.000 0.408 28 R N 2.200 122.736 120.500 0.061 0.000 2.711 28 R HA 0.623 4.963 4.340 -0.001 0.000 0.284 28 R C -0.483 175.857 176.300 0.067 0.000 0.968 28 R CA -0.887 55.258 56.100 0.075 0.000 0.924 28 R CB 2.038 32.365 30.300 0.045 0.000 1.162 28 R HN 0.646 nan 8.270 nan 0.000 0.465 29 G N 1.045 109.925 108.800 0.135 0.000 2.591 29 G HA2 0.664 4.623 3.960 -0.001 0.000 0.306 29 G HA3 0.664 4.623 3.960 -0.001 0.000 0.306 29 G C -1.175 173.807 174.900 0.138 0.000 1.334 29 G CA -0.486 44.621 45.100 0.012 0.000 0.981 29 G HN 0.412 nan 8.290 nan 0.000 0.491 30 M N 1.768 121.363 119.600 -0.008 0.000 2.322 30 M HA 0.387 4.867 4.480 -0.001 0.000 0.286 30 M C -0.810 175.503 176.300 0.022 0.000 1.111 30 M CA -0.451 54.886 55.300 0.060 0.000 0.941 30 M CB 2.067 34.675 32.600 0.013 0.000 1.671 30 M HN 0.464 nan 8.290 nan 0.000 0.470 31 T N 3.352 117.963 114.554 0.094 0.000 2.901 31 T HA 0.626 4.976 4.350 -0.001 0.000 0.301 31 T C -0.449 174.263 174.700 0.019 0.000 1.012 31 T CA -0.086 62.050 62.100 0.060 0.000 1.135 31 T CB 0.630 69.556 68.868 0.098 0.000 0.936 31 T HN 0.652 nan 8.240 nan 0.000 0.539 32 A N 2.136 124.957 122.820 0.003 0.000 2.488 32 A HA 0.621 4.940 4.320 -0.001 0.000 0.298 32 A C 0.847 178.456 177.584 0.041 0.000 1.044 32 A CA -0.680 51.371 52.037 0.024 0.000 0.693 32 A CB 1.243 20.265 19.000 0.037 0.000 1.272 32 A HN 0.790 nan 8.150 nan 0.000 0.402 33 T N -0.979 113.612 114.554 0.061 0.000 3.015 33 T HA 0.382 4.731 4.350 -0.001 0.000 0.250 33 T C 0.970 175.780 174.700 0.182 0.000 1.057 33 T CA 0.884 63.050 62.100 0.111 0.000 1.066 33 T CB 0.033 68.955 68.868 0.091 0.000 0.959 33 T HN 1.560 nan 8.240 nan 0.000 0.488 34 A N 1.644 124.552 122.820 0.148 0.000 2.906 34 A HA 0.583 4.902 4.320 -0.001 0.000 0.289 34 A C -0.577 177.138 177.584 0.217 0.000 1.675 34 A CA -0.515 51.606 52.037 0.142 0.000 1.372 34 A CB -1.328 17.712 19.000 0.067 0.000 1.091 34 A HN 0.607 nan 8.150 nan 0.000 0.579 35 F N 2.631 122.624 119.950 0.071 0.000 2.601 35 F HA 0.767 5.294 4.527 -0.001 0.000 0.309 35 F C -0.751 175.101 175.800 0.086 0.000 1.089 35 F CA -1.187 56.855 58.000 0.069 0.000 0.940 35 F CB 1.643 40.682 39.000 0.064 0.000 1.273 35 F HN 0.578 nan 8.300 nan 0.000 0.450 36 M N 3.190 122.245 119.600 -0.909 0.000 2.562 36 M HA 0.424 4.904 4.480 -0.001 0.000 0.281 36 M C -1.597 174.274 176.300 -0.715 0.000 1.195 36 M CA -0.837 54.091 55.300 -0.621 0.000 0.888 36 M CB 1.635 34.106 32.600 -0.214 0.000 1.731 36 M HN 0.508 nan 8.290 nan 0.000 0.493 37 S N 0.540 116.008 115.700 -0.386 0.000 2.564 37 S HA 0.436 4.905 4.470 -0.001 0.000 0.278 37 S C -0.029 174.477 174.600 -0.158 0.000 1.333 37 S CA -0.434 57.631 58.200 -0.225 0.000 1.048 37 S CB 0.885 64.036 63.200 -0.081 0.000 0.900 37 S HN 0.691 nan 8.310 nan 0.000 0.505 38 L N 4.391 125.547 121.223 -0.111 0.000 2.588 38 L HA 0.564 4.904 4.340 -0.001 0.000 0.194 38 L C 0.419 177.262 176.870 -0.044 0.000 1.070 38 L CA 0.667 55.466 54.840 -0.069 0.000 0.852 38 L CB 0.189 42.218 42.059 -0.051 0.000 1.199 38 L HN 0.625 nan 8.230 nan 0.000 0.486 39 S N -1.730 113.943 115.700 -0.045 0.000 2.564 39 S HA 0.443 4.913 4.470 -0.001 0.000 0.274 39 S C -0.093 174.487 174.600 -0.032 0.000 1.124 39 S CA -0.483 57.695 58.200 -0.037 0.000 0.869 39 S CB 1.450 64.621 63.200 -0.049 0.000 1.105 39 S HN 0.170 nan 8.310 nan 0.000 0.472 40 L N 1.996 123.206 121.223 -0.023 0.000 2.269 40 L HA 0.593 4.933 4.340 -0.001 0.000 0.200 40 L C -0.132 176.726 176.870 -0.019 0.000 1.069 40 L CA 1.375 56.206 54.840 -0.015 0.000 0.804 40 L CB -0.050 42.005 42.059 -0.007 0.000 0.987 40 L HN 0.618 nan 8.230 nan 0.000 0.468 41 E N 1.657 121.846 120.200 -0.020 0.000 2.325 41 E HA 0.385 4.734 4.350 -0.001 0.000 0.248 41 E C -2.306 174.280 176.600 -0.023 0.000 0.912 41 E CA -1.831 54.558 56.400 -0.018 0.000 0.782 41 E CB 0.898 30.593 29.700 -0.008 0.000 1.264 41 E HN 0.224 nan 8.360 nan 0.000 0.417 42 P HA 0.291 nan 4.420 nan 0.000 0.274 42 P C -2.618 174.641 177.300 -0.069 0.000 1.246 42 P CA -1.579 61.487 63.100 -0.056 0.000 0.795 42 P CB 0.283 31.934 31.700 -0.081 0.000 1.006 43 P HA 0.239 nan 4.420 nan 0.000 0.277 43 P C -0.774 176.488 177.300 -0.065 0.000 1.354 43 P CA 0.321 63.394 63.100 -0.045 0.000 0.891 43 P CB 0.290 31.975 31.700 -0.025 0.000 1.058 44 L N 4.138 125.320 121.223 -0.068 0.000 2.354 44 L HA 0.729 5.069 4.340 -0.001 0.000 0.264 44 L C 0.433 177.284 176.870 -0.031 0.000 1.008 44 L CA -1.322 53.476 54.840 -0.069 0.000 0.819 44 L CB 2.310 44.294 42.059 -0.125 0.000 1.339 44 L HN 0.147 nan 8.230 nan 0.000 0.420 45 V N -1.284 118.637 119.914 0.013 0.000 3.040 45 V HA 1.026 5.145 4.120 -0.001 0.000 0.312 45 V C -0.552 175.550 176.094 0.013 0.000 1.115 45 V CA -0.627 61.653 62.300 -0.035 0.000 0.998 45 V CB 1.708 33.584 31.823 0.089 0.000 1.042 45 V HN 0.901 nan 8.190 nan 0.000 0.433 46 A N 3.199 125.954 122.820 -0.109 0.000 2.454 46 A HA 1.057 5.376 4.320 -0.001 0.000 0.302 46 A C -0.987 176.590 177.584 -0.013 0.000 1.079 46 A CA -0.673 51.360 52.037 -0.006 0.000 0.731 46 A CB 1.717 20.715 19.000 -0.003 0.000 1.299 46 A HN 2.123 nan 8.150 nan 0.000 0.413 47 L N -2.022 119.241 121.223 0.067 0.000 2.671 47 L HA 0.955 5.295 4.340 -0.001 0.000 0.259 47 L C -0.396 176.517 176.870 0.071 0.000 1.021 47 L CA -0.761 54.139 54.840 0.100 0.000 0.871 47 L CB 1.558 43.724 42.059 0.178 0.000 1.472 47 L HN 1.128 nan 8.230 nan 0.000 0.410 48 A N 1.136 124.012 122.820 0.094 0.000 2.287 48 A HA 0.866 5.185 4.320 -0.001 0.000 0.317 48 A C -0.852 176.863 177.584 0.218 0.000 1.220 48 A CA -0.655 51.466 52.037 0.139 0.000 0.835 48 A CB 1.254 20.303 19.000 0.081 0.000 1.180 48 A HN 0.662 nan 8.150 nan 0.000 0.500 49 V N 2.307 122.314 119.914 0.156 0.000 2.448 49 V HA 0.406 4.526 4.120 -0.001 0.000 0.295 49 V C 0.836 176.853 176.094 -0.128 0.000 1.025 49 V CA -0.606 61.715 62.300 0.036 0.000 0.859 49 V CB 1.646 33.434 31.823 -0.058 0.000 0.988 49 V HN 1.011 nan 8.190 nan 0.000 0.431 50 S N 3.071 118.518 115.700 -0.422 0.000 2.558 50 S HA 0.005 4.474 4.470 -0.001 0.000 0.291 50 S C 1.253 175.670 174.600 -0.306 0.000 1.306 50 S CA -0.155 57.604 58.200 -0.735 0.000 1.056 50 S CB 0.520 63.400 63.200 -0.533 0.000 0.836 50 S HN 0.764 nan 8.310 nan 0.000 0.504 51 E N 3.030 123.089 120.200 -0.235 0.000 2.338 51 E HA -0.041 4.308 4.350 -0.001 0.000 0.197 51 E C 1.275 177.820 176.600 -0.092 0.000 1.007 51 E CA 0.603 56.937 56.400 -0.110 0.000 0.849 51 E CB 0.036 29.699 29.700 -0.062 0.000 0.774 51 E HN 0.502 nan 8.360 nan 0.000 0.506 52 R N 0.021 120.453 120.500 -0.113 0.000 2.362 52 R HA 0.249 4.588 4.340 -0.001 0.000 0.227 52 R C 0.320 176.577 176.300 -0.072 0.000 0.905 52 R CA -0.097 55.958 56.100 -0.076 0.000 1.067 52 R CB 0.119 30.381 30.300 -0.065 0.000 1.078 52 R HN -0.066 nan 8.270 nan 0.000 0.516 53 A N 1.355 124.120 122.820 -0.092 0.000 2.450 53 A HA 0.136 4.455 4.320 -0.001 0.000 0.255 53 A C 0.893 178.449 177.584 -0.047 0.000 1.096 53 A CA -0.135 51.860 52.037 -0.070 0.000 0.778 53 A CB 0.500 19.450 19.000 -0.083 0.000 1.031 53 A HN 0.116 nan 8.150 nan 0.000 0.494 54 K N 1.607 121.989 120.400 -0.031 0.000 2.283 54 K HA -0.128 4.192 4.320 -0.001 0.000 0.202 54 K C 1.623 178.214 176.600 -0.015 0.000 1.048 54 K CA 1.036 57.311 56.287 -0.019 0.000 0.948 54 K CB -0.271 32.223 32.500 -0.010 0.000 0.742 54 K HN 0.674 nan 8.250 nan 0.000 0.458 55 L N 1.123 122.334 121.223 -0.019 0.000 2.093 55 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 55 L C 1.915 178.766 176.870 -0.032 0.000 1.085 55 L CA 1.336 56.164 54.840 -0.021 0.000 0.755 55 L CB -0.547 41.492 42.059 -0.033 0.000 0.904 55 L HN 0.046 nan 8.230 nan 0.000 0.435 56 L N 0.378 121.574 121.223 -0.045 0.000 1.997 56 L HA -0.144 4.195 4.340 -0.001 0.000 0.216 56 L C -0.355 176.499 176.870 -0.027 0.000 1.074 56 L CA 2.369 57.180 54.840 -0.048 0.000 0.763 56 L CB -1.892 40.135 42.059 -0.054 0.000 0.890 56 L HN 0.203 nan 8.230 nan 0.000 0.434 57 P HA -0.159 nan 4.420 nan 0.000 0.215 57 P C 2.046 179.347 177.300 0.000 0.000 1.157 57 P CA 1.662 64.756 63.100 -0.009 0.000 0.874 57 P CB -0.032 31.663 31.700 -0.009 0.000 0.790 58 V N -0.542 119.374 119.914 0.004 0.000 2.358 58 V HA -0.213 3.906 4.120 -0.001 0.000 0.246 58 V C 2.424 178.535 176.094 0.028 0.000 1.047 58 V CA 1.491 63.801 62.300 0.016 0.000 1.035 58 V CB -1.232 30.602 31.823 0.019 0.000 0.658 58 V HN 0.074 nan 8.190 nan 0.000 0.452 59 L N -0.174 121.062 121.223 0.022 0.000 2.012 59 L HA -0.228 4.112 4.340 -0.001 0.000 0.210 59 L C 2.639 179.547 176.870 0.062 0.000 1.073 59 L CA 1.922 56.792 54.840 0.050 0.000 0.748 59 L CB -0.274 41.775 42.059 -0.018 0.000 0.891 59 L HN 0.385 nan 8.230 nan 0.000 0.431 60 E N -0.529 119.687 120.200 0.026 0.000 2.031 60 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 60 E C 2.038 178.653 176.600 0.026 0.000 0.994 60 E CA 1.066 57.480 56.400 0.023 0.000 0.800 60 E CB -0.453 29.248 29.700 0.002 0.000 0.752 60 E HN 0.695 nan 8.360 nan 0.000 0.447 61 G N 1.096 109.909 108.800 0.020 0.000 2.440 61 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.218 61 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.218 61 G C 1.661 176.576 174.900 0.025 0.000 1.154 61 G CA 0.951 46.061 45.100 0.018 0.000 0.767 61 G HN 0.349 nan 8.290 nan 0.000 0.552 62 A N -0.119 122.724 122.820 0.038 0.000 1.968 62 A HA 0.383 4.703 4.320 -0.001 0.000 0.217 62 A C 2.328 179.939 177.584 0.045 0.000 1.169 62 A CA 1.649 53.711 52.037 0.043 0.000 0.638 62 A CB -0.708 18.327 19.000 0.058 0.000 0.812 62 A HN 1.677 nan 8.150 nan 0.000 0.446 63 G N -2.406 106.432 108.800 0.063 0.000 2.168 63 G HA2 0.184 4.144 3.960 -0.001 0.000 0.257 63 G HA3 0.184 4.144 3.960 -0.001 0.000 0.257 63 G C 0.249 175.182 174.900 0.056 0.000 0.997 63 G CA 0.893 46.027 45.100 0.058 0.000 0.708 63 G HN 1.962 nan 8.290 nan 0.000 0.520 64 A N -1.290 121.583 122.820 0.089 0.000 2.608 64 A HA 1.067 5.386 4.320 -0.001 0.000 0.292 64 A C -0.674 176.985 177.584 0.125 0.000 1.066 64 A CA 0.019 52.054 52.037 -0.003 0.000 0.676 64 A CB 1.286 20.258 19.000 -0.047 0.000 1.277 64 A HN 1.868 nan 8.150 nan 0.000 0.413 65 F N -1.642 118.311 119.950 0.006 0.000 2.858 65 F HA 0.844 5.370 4.527 -0.001 0.000 0.319 65 F C -0.397 175.398 175.800 -0.008 0.000 1.166 65 F CA -0.160 57.838 58.000 -0.003 0.000 0.899 65 F CB 1.011 40.013 39.000 0.002 0.000 1.332 65 F HN 1.020 nan 8.300 nan 0.000 0.461 66 T N -0.771 113.951 114.554 0.279 0.000 2.916 66 T HA 0.834 5.183 4.350 -0.001 0.000 0.292 66 T C -1.647 173.169 174.700 0.193 0.000 1.055 66 T CA -0.861 61.319 62.100 0.133 0.000 1.009 66 T CB 1.707 70.589 68.868 0.023 0.000 1.118 66 T HN 0.920 nan 8.240 nan 0.000 0.497 67 V N 1.979 121.942 119.914 0.082 0.000 2.482 67 V HA 0.553 4.673 4.120 -0.001 0.000 0.295 67 V C -0.381 175.635 176.094 -0.130 0.000 1.026 67 V CA -0.800 61.481 62.300 -0.032 0.000 0.856 67 V CB 1.841 33.642 31.823 -0.037 0.000 1.001 67 V HN 1.097 nan 8.190 nan 0.000 0.424 68 S N 5.885 121.485 115.700 -0.166 0.000 2.437 68 S HA 0.651 5.121 4.470 -0.001 0.000 0.305 68 S C -0.336 174.153 174.600 -0.184 0.000 1.109 68 S CA -0.564 57.544 58.200 -0.153 0.000 1.099 68 S CB 1.109 64.228 63.200 -0.136 0.000 1.004 68 S HN 0.548 nan 8.310 nan 0.000 0.475 69 L N 4.179 125.302 121.223 -0.165 0.000 2.261 69 L HA 0.375 4.714 4.340 -0.001 0.000 0.289 69 L C -0.192 176.619 176.870 -0.099 0.000 1.059 69 L CA -0.484 54.264 54.840 -0.154 0.000 0.816 69 L CB 0.091 42.072 42.059 -0.131 0.000 1.191 69 L HN 0.420 nan 8.230 nan 0.000 0.431 70 L N 4.397 125.572 121.223 -0.080 0.000 2.426 70 L HA 0.312 4.651 4.340 -0.001 0.000 0.271 70 L C 0.750 177.583 176.870 -0.061 0.000 1.169 70 L CA -0.234 54.572 54.840 -0.057 0.000 0.836 70 L CB 0.456 42.496 42.059 -0.033 0.000 1.112 70 L HN 0.718 nan 8.230 nan 0.000 0.465 71 R N 1.334 121.794 120.500 -0.066 0.000 2.691 71 R HA 0.370 4.710 4.340 -0.001 0.000 0.259 71 R C -0.295 175.956 176.300 -0.081 0.000 1.048 71 R CA -0.911 55.138 56.100 -0.085 0.000 1.086 71 R CB 0.915 31.164 30.300 -0.084 0.000 1.166 71 R HN 0.561 nan 8.270 nan 0.000 0.526 72 E N -0.146 119.994 120.200 -0.100 0.000 2.480 72 E HA 0.074 4.424 4.350 -0.001 0.000 0.258 72 E C 0.218 176.777 176.600 -0.067 0.000 0.984 72 E CA 1.319 57.670 56.400 -0.082 0.000 0.930 72 E CB 0.099 29.740 29.700 -0.099 0.000 0.936 72 E HN 0.857 nan 8.360 nan 0.000 0.466 73 G N 3.863 112.622 108.800 -0.068 0.000 2.179 73 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.220 73 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.220 73 G C 0.439 175.288 174.900 -0.084 0.000 0.990 73 G CA 0.260 45.320 45.100 -0.067 0.000 0.646 73 G HN 0.606 nan 8.290 nan 0.000 0.517 74 Q N -0.208 119.531 119.800 -0.101 0.000 2.225 74 Q HA 0.327 4.666 4.340 -0.001 0.000 0.259 74 Q C 1.448 177.348 176.000 -0.166 0.000 0.872 74 Q CA -0.092 55.652 55.803 -0.098 0.000 1.042 74 Q CB 0.300 29.002 28.738 -0.061 0.000 1.142 74 Q HN 0.563 nan 8.270 nan 0.000 0.463 75 E N 1.154 121.186 120.200 -0.280 0.000 2.118 75 E HA -0.209 4.140 4.350 -0.001 0.000 0.195 75 E C 1.907 178.334 176.600 -0.288 0.000 0.992 75 E CA 1.445 57.518 56.400 -0.545 0.000 0.804 75 E CB -0.056 29.273 29.700 -0.617 0.000 0.741 75 E HN 0.454 nan 8.360 nan 0.000 0.458 76 A N 0.408 123.139 122.820 -0.148 0.000 1.933 76 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 76 A C 2.443 180.017 177.584 -0.016 0.000 1.175 76 A CA 1.431 53.428 52.037 -0.067 0.000 0.628 76 A CB -0.655 18.309 19.000 -0.059 0.000 0.814 76 A HN 0.161 nan 8.150 nan 0.000 0.444 77 V N -0.520 119.395 119.914 0.002 0.000 2.358 77 V HA -0.201 3.918 4.120 -0.001 0.000 0.246 77 V C 2.796 179.027 176.094 0.228 0.000 1.047 77 V CA 2.246 64.623 62.300 0.128 0.000 1.035 77 V CB -0.818 31.088 31.823 0.138 0.000 0.658 77 V HN 0.671 nan 8.190 nan 0.000 0.452 78 S N -0.565 115.199 115.700 0.106 0.000 2.348 78 S HA -0.225 4.244 4.470 -0.001 0.000 0.221 78 S C 2.055 176.752 174.600 0.161 0.000 1.033 78 S CA 1.637 59.923 58.200 0.145 0.000 1.010 78 S CB -0.280 62.985 63.200 0.108 0.000 0.891 78 S HN 0.617 nan 8.310 nan 0.000 0.442 79 E N 0.299 120.568 120.200 0.115 0.000 2.058 79 E HA -0.195 4.155 4.350 -0.001 0.000 0.194 79 E C 1.903 178.529 176.600 0.043 0.000 0.997 79 E CA 1.609 58.071 56.400 0.104 0.000 0.801 79 E CB -0.826 28.926 29.700 0.086 0.000 0.746 79 E HN 0.795 nan 8.360 nan 0.000 0.450 80 H N -0.170 118.847 119.070 -0.089 0.000 2.289 80 H HA -0.143 4.412 4.556 -0.001 0.000 0.296 80 H C 1.559 176.705 175.328 -0.303 0.000 1.091 80 H CA 1.893 57.787 56.048 -0.256 0.000 1.274 80 H CB -0.342 29.151 29.762 -0.448 0.000 1.364 80 H HN 0.054 nan 8.280 nan 0.000 0.490 81 F N -0.376 119.590 119.950 0.026 0.000 2.802 81 F HA 0.207 4.734 4.527 -0.001 0.000 0.300 81 F C 2.217 177.986 175.800 -0.052 0.000 1.168 81 F CA 0.645 58.626 58.000 -0.032 0.000 1.433 81 F CB -0.167 38.861 39.000 0.046 0.000 1.115 81 F HN 0.319 nan 8.300 nan 0.000 0.582 82 A N -0.666 122.192 122.820 0.063 0.000 2.238 82 A HA 0.521 4.840 4.320 -0.001 0.000 0.210 82 A C 1.966 179.538 177.584 -0.020 0.000 1.179 82 A CA 0.774 52.830 52.037 0.032 0.000 0.827 82 A CB -0.492 18.530 19.000 0.037 0.000 0.856 82 A HN 0.490 nan 8.150 nan 0.000 0.488 83 G N -0.886 107.864 108.800 -0.083 0.000 2.205 83 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.180 83 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.180 83 G C 0.200 175.033 174.900 -0.111 0.000 1.004 83 G CA -0.163 44.877 45.100 -0.100 0.000 0.670 83 G HN 0.435 nan 8.290 nan 0.000 0.496 84 R N 1.338 121.774 120.500 -0.107 0.000 2.575 84 R HA 0.414 4.754 4.340 -0.001 0.000 0.281 84 R C -2.713 173.531 176.300 -0.094 0.000 1.272 84 R CA -1.794 54.263 56.100 -0.071 0.000 1.417 84 R CB 0.960 31.252 30.300 -0.013 0.000 1.121 84 R HN 0.131 nan 8.270 nan 0.000 0.583 85 P HA -0.156 nan 4.420 nan 0.000 0.261 85 P C -0.544 176.818 177.300 0.103 0.000 1.158 85 P CA 0.752 63.811 63.100 -0.069 0.000 0.758 85 P CB 0.591 32.249 31.700 -0.070 0.000 0.763 86 K N 1.461 122.035 120.400 0.290 0.000 2.395 86 K HA 0.525 4.845 4.320 -0.001 0.000 0.247 86 K C 0.103 176.686 176.600 -0.029 0.000 0.973 86 K CA -0.750 55.577 56.287 0.068 0.000 0.828 86 K CB 1.261 33.770 32.500 0.015 0.000 1.272 86 K HN 0.368 nan 8.250 nan 0.000 0.439 87 E N -0.442 119.730 120.200 -0.046 0.000 2.373 87 E HA 0.385 4.735 4.350 -0.001 0.000 0.267 87 E C 0.953 177.488 176.600 -0.109 0.000 1.032 87 E CA 0.101 56.462 56.400 -0.065 0.000 0.889 87 E CB -0.215 29.461 29.700 -0.039 0.000 0.984 87 E HN 0.755 nan 8.360 nan 0.000 0.425 88 G N 1.094 109.827 108.800 -0.111 0.000 2.225 88 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.267 88 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.267 88 G C 0.211 175.008 174.900 -0.170 0.000 1.024 88 G CA 0.338 45.370 45.100 -0.113 0.000 0.784 88 G HN 0.689 nan 8.290 nan 0.000 0.507 89 I N 0.675 121.049 120.570 -0.326 0.000 2.339 89 I HA 0.758 4.928 4.170 -0.001 0.000 0.290 89 I C 0.470 176.357 176.117 -0.385 0.000 0.994 89 I CA -0.608 60.423 61.300 -0.448 0.000 1.191 89 I CB 0.903 38.359 38.000 -0.908 0.000 1.343 89 I HN 0.505 nan 8.210 nan 0.000 0.458 90 A N 6.930 129.696 122.820 -0.091 0.000 2.594 90 A HA 0.757 5.076 4.320 -0.001 0.000 0.295 90 A C -1.039 176.648 177.584 0.171 0.000 1.071 90 A CA -0.631 51.442 52.037 0.060 0.000 0.685 90 A CB 1.424 20.433 19.000 0.016 0.000 1.285 90 A HN 0.572 nan 8.150 nan 0.000 0.405 91 L N 1.042 122.393 121.223 0.213 0.000 2.371 91 L HA 0.446 4.786 4.340 -0.001 0.000 0.272 91 L C 0.094 176.999 176.870 0.058 0.000 1.124 91 L CA 0.043 54.954 54.840 0.119 0.000 0.816 91 L CB 0.960 43.073 42.059 0.089 0.000 1.129 91 L HN 0.741 nan 8.230 nan 0.000 0.448 92 E N 2.156 122.371 120.200 0.026 0.000 2.218 92 E HA 0.230 4.580 4.350 -0.001 0.000 0.263 92 E C -0.664 175.937 176.600 0.002 0.000 0.879 92 E CA -0.578 55.830 56.400 0.014 0.000 0.762 92 E CB 1.683 31.388 29.700 0.009 0.000 1.166 92 E HN 0.446 nan 8.360 nan 0.000 0.415 93 E N 1.422 121.624 120.200 0.004 0.000 2.637 93 E HA -0.242 4.107 4.350 -0.001 0.000 0.265 93 E C 0.641 177.238 176.600 -0.005 0.000 1.073 93 E CA 1.264 57.663 56.400 -0.001 0.000 0.778 93 E CB -1.521 28.176 29.700 -0.006 0.000 1.362 93 E HN 1.035 nan 8.360 nan 0.000 0.413 94 G N -1.026 107.774 108.800 -0.001 0.000 2.184 94 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.264 94 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.264 94 G C 0.182 175.065 174.900 -0.028 0.000 0.975 94 G CA 1.271 46.368 45.100 -0.005 0.000 0.642 94 G HN 0.714 nan 8.290 nan 0.000 0.536 95 R N -1.845 118.633 120.500 -0.037 0.000 2.870 95 R HA 0.775 5.114 4.340 -0.001 0.000 0.262 95 R C -0.664 175.594 176.300 -0.070 0.000 1.112 95 R CA -0.773 55.284 56.100 -0.071 0.000 0.976 95 R CB 0.434 30.700 30.300 -0.057 0.000 1.261 95 R HN 0.418 nan 8.270 nan 0.000 0.453 96 V N 1.614 121.472 119.914 -0.093 0.000 2.408 96 V HA 0.300 4.419 4.120 -0.001 0.000 0.267 96 V C 0.329 176.403 176.094 -0.034 0.000 1.047 96 V CA -0.518 61.747 62.300 -0.058 0.000 0.937 96 V CB 0.797 32.573 31.823 -0.077 0.000 0.999 96 V HN 0.628 nan 8.190 nan 0.000 0.472 97 K N 3.574 123.966 120.400 -0.014 0.000 2.326 97 K HA 0.428 4.747 4.320 -0.001 0.000 0.275 97 K C 1.131 177.721 176.600 -0.016 0.000 1.018 97 K CA 0.778 57.057 56.287 -0.014 0.000 0.962 97 K CB 0.589 33.085 32.500 -0.007 0.000 0.953 97 K HN 1.006 nan 8.250 nan 0.000 0.475 98 G N 1.400 110.188 108.800 -0.019 0.000 2.143 98 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.248 98 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.248 98 G C 0.058 174.940 174.900 -0.029 0.000 0.991 98 G CA 0.239 45.327 45.100 -0.021 0.000 0.689 98 G HN 0.873 nan 8.290 nan 0.000 0.522 99 A N -0.823 121.976 122.820 -0.035 0.000 2.272 99 A HA 0.817 5.137 4.320 -0.001 0.000 0.275 99 A C 1.585 179.142 177.584 -0.046 0.000 1.096 99 A CA 0.169 52.178 52.037 -0.047 0.000 0.822 99 A CB 0.474 19.438 19.000 -0.059 0.000 1.088 99 A HN 0.661 nan 8.150 nan 0.000 0.495 100 L N -0.151 121.039 121.223 -0.055 0.000 2.083 100 L HA 0.082 4.422 4.340 -0.001 0.000 0.209 100 L C 1.113 177.961 176.870 -0.037 0.000 1.083 100 L CA 1.686 56.496 54.840 -0.051 0.000 0.752 100 L CB -0.240 41.780 42.059 -0.065 0.000 0.899 100 L HN 0.868 nan 8.230 nan 0.000 0.433 101 A N -1.755 121.038 122.820 -0.045 0.000 2.597 101 A HA 0.625 4.944 4.320 -0.001 0.000 0.292 101 A C -1.559 175.995 177.584 -0.051 0.000 1.057 101 A CA -0.494 51.523 52.037 -0.034 0.000 0.674 101 A CB 1.384 20.373 19.000 -0.018 0.000 1.278 101 A HN -0.243 nan 8.150 nan 0.000 0.416 102 V N 1.384 121.276 119.914 -0.037 0.000 2.638 102 V HA 0.546 4.666 4.120 -0.001 0.000 0.306 102 V C -0.771 175.309 176.094 -0.024 0.000 1.052 102 V CA -0.354 61.920 62.300 -0.044 0.000 0.885 102 V CB 1.669 33.468 31.823 -0.041 0.000 0.999 102 V HN 0.733 nan 8.190 nan 0.000 0.424 103 L N 5.239 126.452 121.223 -0.018 0.000 2.305 103 L HA 0.621 4.961 4.340 -0.001 0.000 0.284 103 L C 0.024 176.876 176.870 -0.030 0.000 1.013 103 L CA -0.585 54.256 54.840 0.002 0.000 0.819 103 L CB 1.558 43.655 42.059 0.064 0.000 1.227 103 L HN 0.515 nan 8.230 nan 0.000 0.417 104 R N 2.646 123.110 120.500 -0.060 0.000 2.229 104 R HA 0.533 4.872 4.340 -0.001 0.000 0.332 104 R C -1.072 175.119 176.300 -0.182 0.000 0.989 104 R CA -0.485 55.551 56.100 -0.106 0.000 0.842 104 R CB 1.234 31.490 30.300 -0.074 0.000 1.119 104 R HN 0.586 nan 8.270 nan 0.000 0.456 105 C N 1.761 120.838 119.300 -0.371 0.000 2.562 105 C HA 0.564 5.024 4.460 -0.001 0.000 0.332 105 C C 0.234 174.919 174.990 -0.508 0.000 1.201 105 C CA -1.004 57.715 59.018 -0.498 0.000 1.803 105 C CB 1.729 28.974 27.740 -0.824 0.000 2.328 105 C HN 0.805 nan 8.230 nan 0.000 0.500 106 R N 1.145 121.458 120.500 -0.312 0.000 2.460 106 R HA 0.594 4.934 4.340 -0.001 0.000 0.303 106 R C -0.860 175.372 176.300 -0.113 0.000 0.968 106 R CA -0.616 55.381 56.100 -0.172 0.000 0.889 106 R CB 0.777 31.037 30.300 -0.068 0.000 1.123 106 R HN 0.733 nan 8.270 nan 0.000 0.455 107 L N 4.193 125.410 121.223 -0.011 0.000 2.534 107 L HA 0.043 4.383 4.340 -0.001 0.000 0.271 107 L C 0.399 177.332 176.870 0.105 0.000 1.178 107 L CA 0.945 55.869 54.840 0.140 0.000 0.907 107 L CB 0.418 42.574 42.059 0.161 0.000 1.164 107 L HN 0.821 nan 8.230 nan 0.000 0.482 108 H N 4.272 123.363 119.070 0.035 0.000 2.476 108 H HA 0.640 5.195 4.556 -0.001 0.000 0.292 108 H C -0.002 175.297 175.328 -0.048 0.000 1.019 108 H CA 0.636 56.684 56.048 0.001 0.000 1.330 108 H CB 0.590 30.364 29.762 0.020 0.000 1.451 108 H HN 0.728 nan 8.280 nan 0.000 0.535 109 A N -0.132 122.656 122.820 -0.053 0.000 2.586 109 A HA 0.519 4.838 4.320 -0.001 0.000 0.291 109 A C -2.017 175.343 177.584 -0.372 0.000 1.062 109 A CA -0.752 51.091 52.037 -0.323 0.000 0.666 109 A CB 0.717 19.413 19.000 -0.507 0.000 1.281 109 A HN 0.161 nan 8.150 nan 0.000 0.421 110 L N 1.068 121.978 121.223 -0.522 0.000 2.406 110 L HA 0.645 4.985 4.340 -0.001 0.000 0.272 110 L C -1.643 174.988 176.870 -0.399 0.000 0.980 110 L CA -0.464 54.177 54.840 -0.331 0.000 0.831 110 L CB 1.802 43.774 42.059 -0.145 0.000 1.253 110 L HN 0.740 nan 8.230 nan 0.000 0.406 111 Y N 2.074 122.394 120.300 0.033 0.000 2.536 111 Y HA 0.526 5.076 4.550 -0.001 0.000 0.347 111 Y C -2.302 173.612 175.900 0.024 0.000 1.000 111 Y CA -3.078 55.037 58.100 0.026 0.000 1.051 111 Y CB 1.365 39.842 38.460 0.028 0.000 1.259 111 Y HN 0.361 nan 8.280 nan 0.000 0.468 112 P HA 0.197 nan 4.420 nan 0.000 0.265 112 P C 0.150 177.511 177.300 0.101 0.000 1.193 112 P CA 0.279 63.444 63.100 0.110 0.000 0.765 112 P CB 0.561 32.309 31.700 0.080 0.000 0.823 113 G N 1.904 110.758 108.800 0.089 0.000 4.988 113 G HA2 0.477 4.436 3.960 -0.001 0.000 0.227 113 G HA3 0.477 4.436 3.960 -0.001 0.000 0.227 113 G C 0.535 175.487 174.900 0.085 0.000 0.955 113 G CA 0.241 45.392 45.100 0.085 0.000 0.784 113 G HN 0.836 nan 8.290 nan 0.000 0.537 114 G N 1.869 110.705 108.800 0.059 0.000 2.561 114 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.289 114 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.289 114 G C 0.924 175.873 174.900 0.081 0.000 1.169 114 G CA 0.952 46.084 45.100 0.053 0.000 0.980 114 G HN 0.971 nan 8.290 nan 0.000 0.550 115 D N 0.855 121.329 120.400 0.122 0.000 2.336 115 D HA 0.339 4.979 4.640 -0.001 0.000 0.229 115 D C 0.797 177.182 176.300 0.142 0.000 1.061 115 D CA 0.907 54.981 54.000 0.123 0.000 0.875 115 D CB -0.073 40.803 40.800 0.126 0.000 0.904 115 D HN 0.679 nan 8.370 nan 0.000 0.525 116 H N -1.198 117.884 119.070 0.019 0.000 2.834 116 H HA 0.653 5.208 4.556 -0.001 0.000 0.369 116 H C -0.941 174.398 175.328 0.020 0.000 1.174 116 H CA -1.019 55.040 56.048 0.018 0.000 1.165 116 H CB 1.395 31.173 29.762 0.027 0.000 1.820 116 H HN -0.169 nan 8.280 nan 0.000 0.558 117 R N 0.970 121.545 120.500 0.124 0.000 2.514 117 R HA 0.465 4.805 4.340 -0.001 0.000 0.301 117 R C -1.176 175.178 176.300 0.090 0.000 0.962 117 R CA -0.496 55.651 56.100 0.078 0.000 0.882 117 R CB 0.555 30.867 30.300 0.020 0.000 1.143 117 R HN 0.618 nan 8.270 nan 0.000 0.452 118 I N 4.863 125.495 120.570 0.104 0.000 2.363 118 I HA 0.176 4.345 4.170 -0.001 0.000 0.292 118 I C -0.443 175.714 176.117 0.067 0.000 1.075 118 I CA -0.601 60.768 61.300 0.115 0.000 1.333 118 I CB 1.138 39.256 38.000 0.198 0.000 1.415 118 I HN 0.241 nan 8.210 nan 0.000 0.502 119 V N 7.979 127.913 119.914 0.034 0.000 2.370 119 V HA 0.268 4.387 4.120 -0.001 0.000 0.279 119 V C 0.139 176.287 176.094 0.090 0.000 1.029 119 V CA -0.598 61.701 62.300 -0.001 0.000 0.870 119 V CB 1.609 33.343 31.823 -0.147 0.000 0.984 119 V HN 0.364 nan 8.190 nan 0.000 0.451 120 V N 4.383 124.379 119.914 0.137 0.000 2.370 120 V HA 0.754 4.873 4.120 -0.001 0.000 0.283 120 V C 0.693 176.975 176.094 0.313 0.000 1.023 120 V CA -0.259 62.165 62.300 0.208 0.000 0.857 120 V CB 1.568 33.509 31.823 0.197 0.000 0.985 120 V HN 0.938 nan 8.190 nan 0.000 0.443 121 G N 3.609 112.614 108.800 0.341 0.000 2.416 121 G HA2 0.614 4.574 3.960 -0.001 0.000 0.329 121 G HA3 0.614 4.574 3.960 -0.001 0.000 0.329 121 G C -1.317 173.598 174.900 0.025 0.000 1.173 121 G CA -0.689 44.534 45.100 0.205 0.000 0.929 121 G HN 0.622 nan 8.290 nan 0.000 0.475 122 L N 3.281 124.480 121.223 -0.041 0.000 2.255 122 L HA 0.457 4.796 4.340 -0.001 0.000 0.289 122 L C 0.077 176.894 176.870 -0.089 0.000 1.046 122 L CA -0.484 54.314 54.840 -0.070 0.000 0.816 122 L CB 1.287 43.337 42.059 -0.015 0.000 1.197 122 L HN 0.240 nan 8.230 nan 0.000 0.427 123 V N 6.465 126.341 119.914 -0.064 0.000 2.425 123 V HA 0.058 4.177 4.120 -0.001 0.000 0.276 123 V C 1.044 177.108 176.094 -0.051 0.000 1.017 123 V CA 0.284 62.551 62.300 -0.055 0.000 1.062 123 V CB -0.037 31.778 31.823 -0.012 0.000 0.997 123 V HN 0.883 nan 8.190 nan 0.000 0.476 124 E N 3.071 123.232 120.200 -0.065 0.000 2.340 124 E HA 0.168 4.518 4.350 -0.001 0.000 0.198 124 E C 0.215 176.793 176.600 -0.036 0.000 0.961 124 E CA 0.265 56.636 56.400 -0.047 0.000 0.905 124 E CB 0.823 30.491 29.700 -0.055 0.000 0.884 124 E HN 0.766 nan 8.360 nan 0.000 0.491 125 E N 0.434 120.610 120.200 -0.040 0.000 2.356 125 E HA 0.437 4.786 4.350 -0.001 0.000 0.275 125 E C -1.522 175.066 176.600 -0.021 0.000 0.904 125 E CA -0.555 55.828 56.400 -0.028 0.000 0.757 125 E CB 3.280 32.962 29.700 -0.030 0.000 1.232 125 E HN -0.194 nan 8.360 nan 0.000 0.442 126 V N 1.792 121.699 119.914 -0.012 0.000 2.638 126 V HA 0.358 4.477 4.120 -0.001 0.000 0.306 126 V C -0.755 175.335 176.094 -0.006 0.000 1.052 126 V CA -0.663 61.634 62.300 -0.005 0.000 0.885 126 V CB 1.972 33.798 31.823 0.005 0.000 0.999 126 V HN 0.662 nan 8.190 nan 0.000 0.424 127 E N 4.310 124.505 120.200 -0.008 0.000 2.210 127 E HA 0.678 5.027 4.350 -0.001 0.000 0.266 127 E C -1.795 174.800 176.600 -0.009 0.000 0.883 127 E CA -0.626 55.768 56.400 -0.010 0.000 0.761 127 E CB 1.748 31.439 29.700 -0.016 0.000 1.156 127 E HN 0.620 nan 8.360 nan 0.000 0.412 128 L N 3.573 124.793 121.223 -0.005 0.000 2.322 128 L HA 0.624 4.963 4.340 -0.001 0.000 0.281 128 L C 0.644 177.511 176.870 -0.005 0.000 1.014 128 L CA -0.840 53.998 54.840 -0.003 0.000 0.815 128 L CB 1.838 43.900 42.059 0.005 0.000 1.247 128 L HN 0.664 nan 8.230 nan 0.000 0.421 129 G N 1.522 110.316 108.800 -0.010 0.000 2.568 129 G HA2 0.379 4.339 3.960 -0.001 0.000 0.293 129 G HA3 0.379 4.339 3.960 -0.001 0.000 0.293 129 G C -0.438 174.460 174.900 -0.003 0.000 1.347 129 G CA -0.551 44.542 45.100 -0.010 0.000 1.039 129 G HN 0.600 nan 8.290 nan 0.000 0.523 130 E N -0.798 119.400 120.200 -0.003 0.000 2.422 130 E HA 0.298 4.647 4.350 -0.001 0.000 0.260 130 E C 0.983 177.588 176.600 0.009 0.000 1.108 130 E CA 0.184 56.589 56.400 0.007 0.000 0.943 130 E CB 0.541 30.246 29.700 0.007 0.000 0.961 130 E HN 0.478 nan 8.360 nan 0.000 0.443 131 G N -0.127 108.692 108.800 0.031 0.000 2.570 131 G HA2 0.500 4.460 3.960 -0.001 0.000 0.276 131 G HA3 0.500 4.460 3.960 -0.001 0.000 0.276 131 G C 0.124 175.043 174.900 0.032 0.000 1.346 131 G CA 0.171 45.301 45.100 0.049 0.000 1.034 131 G HN 0.717 nan 8.290 nan 0.000 0.512 132 G N -1.813 107.008 108.800 0.035 0.000 2.355 132 G HA2 0.269 4.228 3.960 -0.001 0.000 0.619 132 G HA3 0.269 4.228 3.960 -0.001 0.000 0.619 132 G C -3.272 171.342 174.900 -0.476 0.000 1.337 132 G CA -0.555 44.498 45.100 -0.079 0.000 0.993 132 G HN 0.692 nan 8.290 nan 0.000 0.599 133 P HA 0.369 nan 4.420 nan 0.000 0.272 133 P C -2.243 174.798 177.300 -0.432 0.000 1.223 133 P CA -0.904 61.682 63.100 -0.857 0.000 0.784 133 P CB 0.811 32.145 31.700 -0.610 0.000 0.923 134 P HA 0.272 nan 4.420 nan 0.000 0.285 134 P C -1.249 175.986 177.300 -0.110 0.000 1.285 134 P CA -0.600 62.384 63.100 -0.194 0.000 0.854 134 P CB 0.898 32.497 31.700 -0.169 0.000 1.180 135 L N 1.545 122.739 121.223 -0.048 0.000 2.281 135 L HA 0.341 4.680 4.340 -0.001 0.000 0.285 135 L C -0.773 176.150 176.870 0.088 0.000 1.074 135 L CA -0.233 54.622 54.840 0.024 0.000 0.817 135 L CB 0.415 42.489 42.059 0.025 0.000 1.168 135 L HN 0.058 nan 8.230 nan 0.000 0.434 136 V N 5.480 125.476 119.914 0.136 0.000 2.715 136 V HA 0.410 4.529 4.120 -0.001 0.000 0.310 136 V C -1.162 175.094 176.094 0.270 0.000 1.054 136 V CA -0.738 61.651 62.300 0.148 0.000 0.928 136 V CB 1.705 33.556 31.823 0.047 0.000 1.007 136 V HN 0.634 nan 8.190 nan 0.000 0.437 137 Y N 4.081 124.438 120.300 0.095 0.000 2.376 137 Y HA 0.764 5.313 4.550 -0.001 0.000 0.340 137 Y C -1.096 174.878 175.900 0.123 0.000 0.965 137 Y CA -1.329 56.797 58.100 0.044 0.000 1.078 137 Y CB 1.747 40.196 38.460 -0.018 0.000 1.193 137 Y HN 0.594 nan 8.280 nan 0.000 0.452 138 F N 5.036 124.706 119.950 -0.467 0.000 2.654 138 F HA 0.284 4.811 4.527 -0.001 0.000 0.314 138 F C -0.968 174.601 175.800 -0.385 0.000 1.116 138 F CA -0.887 56.933 58.000 -0.301 0.000 1.017 138 F CB 1.323 40.216 39.000 -0.179 0.000 1.285 138 F HN 0.503 nan 8.300 nan 0.000 0.448 139 Q N 5.676 124.854 119.800 -1.036 0.000 2.443 139 Q HA -0.244 4.096 4.340 -0.001 0.000 0.337 139 Q C 0.224 175.904 176.000 -0.533 0.000 1.401 139 Q CA 1.402 56.724 55.803 -0.802 0.000 0.943 139 Q CB -0.945 27.279 28.738 -0.857 0.000 1.177 139 Q HN 0.938 nan 8.270 nan 0.000 0.394 140 R N -2.825 117.353 120.500 -0.536 0.000 3.416 140 R HA -0.198 4.142 4.340 -0.001 0.000 0.263 140 R C 0.643 176.610 176.300 -0.555 0.000 1.053 140 R CA 0.987 56.833 56.100 -0.423 0.000 0.705 140 R CB -1.950 28.244 30.300 -0.176 0.000 1.124 140 R HN 0.615 nan 8.270 nan 0.000 0.444 141 G N -0.770 107.400 108.800 -1.049 0.000 2.632 141 G HA2 0.456 4.415 3.960 -0.001 0.000 0.292 141 G HA3 0.456 4.415 3.960 -0.001 0.000 0.292 141 G C -1.433 173.062 174.900 -0.676 0.000 1.465 141 G CA -0.942 43.769 45.100 -0.649 0.000 0.824 141 G HN 0.089 nan 8.290 nan 0.000 0.509 142 Y N 1.388 121.664 120.300 -0.040 0.000 2.335 142 Y HA 0.567 5.117 4.550 -0.001 0.000 0.331 142 Y C 1.124 177.034 175.900 0.017 0.000 1.094 142 Y CA -0.223 57.925 58.100 0.080 0.000 1.253 142 Y CB 0.877 39.417 38.460 0.134 0.000 1.203 142 Y HN 0.183 nan 8.280 nan 0.000 0.508 143 R N 2.660 123.260 120.500 0.167 0.000 2.892 143 R HA 0.630 4.969 4.340 -0.001 0.000 0.265 143 R C -0.660 175.684 176.300 0.073 0.000 1.025 143 R CA -1.247 54.910 56.100 0.094 0.000 0.982 143 R CB 1.851 32.190 30.300 0.065 0.000 1.185 143 R HN 0.701 nan 8.270 nan 0.000 0.484 144 R N 0.514 121.039 120.500 0.040 0.000 2.711 144 R HA 0.548 4.888 4.340 -0.001 0.000 0.284 144 R C -0.213 176.093 176.300 0.009 0.000 0.968 144 R CA -0.886 55.225 56.100 0.018 0.000 0.924 144 R CB 1.607 31.922 30.300 0.026 0.000 1.162 144 R HN 0.297 nan 8.270 nan 0.000 0.465 145 L N 1.618 122.842 121.223 0.001 0.000 2.399 145 L HA 0.338 4.677 4.340 -0.001 0.000 0.266 145 L C 0.043 176.986 176.870 0.122 0.000 1.114 145 L CA -1.052 53.812 54.840 0.040 0.000 0.804 145 L CB 1.505 43.584 42.059 0.032 0.000 1.146 145 L HN 0.280 nan 8.230 nan 0.000 0.451 146 V N 1.933 121.924 119.914 0.129 0.000 2.446 146 V HA -0.026 4.094 4.120 -0.001 0.000 0.276 146 V C -0.286 175.973 176.094 0.275 0.000 1.030 146 V CA 0.330 62.713 62.300 0.139 0.000 1.033 146 V CB 0.232 32.099 31.823 0.073 0.000 0.993 146 V HN 0.682 nan 8.190 nan 0.000 0.477 147 W N 8.649 129.942 121.300 -0.011 0.000 1.409 147 W HA 0.312 4.971 4.660 -0.000 0.000 0.317 147 W C -2.525 173.990 176.519 -0.006 0.000 0.947 147 W CA -1.144 56.196 57.345 -0.009 0.000 1.333 147 W CB 1.332 30.788 29.460 -0.007 0.000 1.459 147 W HN 0.526 nan 8.180 nan 0.000 0.409 148 P HA 0.411 nan 4.420 nan 0.000 0.278 148 P C 0.019 177.290 177.300 -0.049 0.000 1.258 148 P CA 0.034 63.140 63.100 0.009 0.000 0.811 148 P CB 1.863 33.560 31.700 -0.006 0.000 1.063 149 S N 0.000 115.692 115.700 -0.013 0.000 2.498 149 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 149 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 149 S CB 0.000 63.205 63.200 0.008 0.000 0.593 149 S HN 0.000 nan 8.310 nan 0.000 0.517