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 2ide_1_K DATA FIRST_RESID 9 DATA SEQUENCE GRPRMVDVTE KPETFRTATA EAFVELTEEA LSALEKGGVG KGDPLVVAQL DATA SEQUENCE AGILAAKKTA DLIPLCHPLP LTGVEVRVEL LKAEKRVRIE ATVKTKAETG DATA SEQUENCE VEMEAMTACA VAALTVYDML KAASKGLVIS QVRLLHKAGG KSGEWRRE 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 9 G C 0.000 174.894 174.900 -0.011 0.000 0.946 9 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 10 R N 1.775 122.269 120.500 -0.010 0.000 2.401 10 R HA 0.423 4.763 4.340 -0.000 0.000 0.299 10 R C -2.131 174.160 176.300 -0.014 0.000 1.064 10 R CA -0.850 55.243 56.100 -0.012 0.000 1.000 10 R CB 0.095 30.389 30.300 -0.011 0.000 0.973 10 R HN -0.052 nan 8.270 nan 0.000 0.438 11 P HA -0.004 nan 4.420 nan 0.000 0.265 11 P C -1.126 176.159 177.300 -0.024 0.000 1.187 11 P CA 0.297 63.384 63.100 -0.022 0.000 0.766 11 P CB 0.490 32.175 31.700 -0.025 0.000 0.820 12 R N 2.558 123.041 120.500 -0.027 0.000 2.522 12 R HA 0.394 4.734 4.340 -0.000 0.000 0.283 12 R C -0.970 175.306 176.300 -0.039 0.000 1.074 12 R CA -0.629 55.455 56.100 -0.027 0.000 0.925 12 R CB 1.152 31.444 30.300 -0.014 0.000 1.205 12 R HN 0.465 nan 8.270 nan 0.000 0.436 13 M N 6.022 125.586 119.600 -0.061 0.000 2.201 13 M HA 0.166 4.646 4.480 -0.000 0.000 0.345 13 M C -0.623 175.666 176.300 -0.018 0.000 1.352 13 M CA -0.501 54.728 55.300 -0.119 0.000 1.218 13 M CB 0.681 33.153 32.600 -0.214 0.000 1.512 13 M HN 0.357 nan 8.290 nan 0.000 0.447 14 V N 4.708 124.656 119.914 0.057 0.000 2.717 14 V HA -0.175 3.945 4.120 -0.000 0.000 0.302 14 V C 0.531 176.744 176.094 0.198 0.000 1.097 14 V CA 0.778 63.151 62.300 0.122 0.000 1.262 14 V CB -0.499 31.406 31.823 0.136 0.000 0.846 14 V HN 0.733 nan 8.190 nan 0.000 0.485 15 D N 4.936 125.396 120.400 0.100 0.000 2.346 15 D HA 0.169 4.809 4.640 -0.000 0.000 0.260 15 D C 0.581 176.906 176.300 0.042 0.000 1.252 15 D CA -0.104 53.946 54.000 0.083 0.000 0.895 15 D CB 1.260 42.083 40.800 0.039 0.000 1.097 15 D HN 0.449 nan 8.370 nan 0.000 0.489 16 V N 1.382 121.307 119.914 0.018 0.000 3.121 16 V HA 0.159 4.279 4.120 -0.000 0.000 0.344 16 V C 1.488 177.550 176.094 -0.052 0.000 1.390 16 V CA -0.226 62.033 62.300 -0.067 0.000 1.177 16 V CB -0.099 31.597 31.823 -0.212 0.000 1.163 16 V HN 0.371 nan 8.190 nan 0.000 0.484 17 T N 1.152 115.696 114.554 -0.016 0.000 2.759 17 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 17 T C 1.376 176.062 174.700 -0.023 0.000 1.042 17 T CA 2.359 64.450 62.100 -0.014 0.000 1.140 17 T CB -0.164 68.703 68.868 -0.001 0.000 0.864 17 T HN 0.707 nan 8.240 nan 0.000 0.455 18 E N 0.298 120.485 120.200 -0.022 0.000 2.437 18 E HA 0.074 4.424 4.350 -0.000 0.000 0.189 18 E C 0.003 176.585 176.600 -0.031 0.000 1.054 18 E CA 0.014 56.401 56.400 -0.023 0.000 0.874 18 E CB 0.343 30.034 29.700 -0.016 0.000 1.011 18 E HN 0.226 nan 8.360 nan 0.000 0.474 19 K N 2.045 122.419 120.400 -0.043 0.000 2.118 19 K HA 0.294 4.614 4.320 -0.000 0.000 0.267 19 K C -2.219 174.348 176.600 -0.056 0.000 0.991 19 K CA -2.066 54.191 56.287 -0.051 0.000 0.916 19 K CB 0.775 33.234 32.500 -0.068 0.000 1.041 19 K HN -0.026 nan 8.250 nan 0.000 0.455 20 P HA 0.186 nan 4.420 nan 0.000 0.276 20 P C -0.838 176.411 177.300 -0.084 0.000 1.244 20 P CA -0.384 62.680 63.100 -0.061 0.000 0.801 20 P CB 0.785 32.456 31.700 -0.049 0.000 1.006 21 E N 0.586 120.724 120.200 -0.104 0.000 2.180 21 E HA 0.276 4.626 4.350 -0.000 0.000 0.283 21 E C 0.162 176.640 176.600 -0.204 0.000 1.061 21 E CA -0.096 56.217 56.400 -0.144 0.000 0.861 21 E CB 0.486 30.097 29.700 -0.150 0.000 1.056 21 E HN 0.472 nan 8.360 nan 0.000 0.407 22 T N -0.350 114.087 114.554 -0.195 0.000 2.916 22 T HA 0.461 4.811 4.350 -0.000 0.000 0.292 22 T C -0.283 174.281 174.700 -0.228 0.000 1.064 22 T CA -0.888 61.084 62.100 -0.214 0.000 1.011 22 T CB 0.567 69.395 68.868 -0.065 0.000 1.152 22 T HN 0.100 nan 8.240 nan 0.000 0.510 23 F N 1.514 121.464 119.950 0.000 0.000 2.506 23 F HA 0.474 5.001 4.527 -0.000 0.000 0.371 23 F C 1.323 177.127 175.800 0.007 0.000 1.078 23 F CA -0.287 57.717 58.000 0.006 0.000 1.195 23 F CB 0.296 39.304 39.000 0.012 0.000 1.099 23 F HN 0.336 nan 8.300 nan 0.000 0.548 24 R N 1.067 121.661 120.500 0.157 0.000 2.803 24 R HA 0.737 5.077 4.340 -0.000 0.000 0.276 24 R C -0.600 175.756 176.300 0.093 0.000 0.978 24 R CA -0.971 55.183 56.100 0.090 0.000 0.939 24 R CB 2.391 32.708 30.300 0.030 0.000 1.179 24 R HN 0.598 nan 8.270 nan 0.000 0.472 25 T N -0.003 114.592 114.554 0.069 0.000 2.894 25 T HA 0.777 5.127 4.350 -0.000 0.000 0.309 25 T C -1.929 172.799 174.700 0.045 0.000 1.208 25 T CA -0.472 61.676 62.100 0.081 0.000 1.016 25 T CB 1.670 70.620 68.868 0.135 0.000 1.192 25 T HN 0.692 nan 8.240 nan 0.000 0.491 26 A N 2.262 125.124 122.820 0.070 0.000 2.547 26 A HA 0.770 5.090 4.320 -0.000 0.000 0.297 26 A C -0.725 176.923 177.584 0.106 0.000 1.056 26 A CA -0.662 51.413 52.037 0.063 0.000 0.688 26 A CB 1.935 20.951 19.000 0.027 0.000 1.282 26 A HN 0.774 nan 8.150 nan 0.000 0.400 27 T N 0.941 115.583 114.554 0.147 0.000 2.881 27 T HA 0.787 5.137 4.350 -0.000 0.000 0.290 27 T C -0.210 174.564 174.700 0.123 0.000 1.000 27 T CA 0.239 62.417 62.100 0.131 0.000 0.978 27 T CB 1.643 70.605 68.868 0.157 0.000 0.997 27 T HN 1.683 nan 8.240 nan 0.000 0.443 28 A N 2.677 125.542 122.820 0.075 0.000 2.532 28 A HA 0.966 5.286 4.320 -0.000 0.000 0.290 28 A C -1.009 176.585 177.584 0.017 0.000 1.143 28 A CA -0.950 51.126 52.037 0.065 0.000 0.728 28 A CB 1.615 20.643 19.000 0.046 0.000 1.317 28 A HN 0.894 nan 8.150 nan 0.000 0.414 29 E N -0.582 119.617 120.200 -0.001 0.000 2.429 29 E HA 0.800 5.150 4.350 -0.000 0.000 0.276 29 E C -0.817 175.704 176.600 -0.132 0.000 0.953 29 E CA -0.866 55.468 56.400 -0.111 0.000 0.787 29 E CB 2.125 31.740 29.700 -0.142 0.000 1.307 29 E HN 1.424 nan 8.360 nan 0.000 0.458 30 A N 1.118 123.753 122.820 -0.308 0.000 2.587 30 A HA 0.766 5.086 4.320 -0.000 0.000 0.293 30 A C -1.864 175.452 177.584 -0.446 0.000 1.087 30 A CA -0.789 51.133 52.037 -0.192 0.000 0.692 30 A CB 1.099 20.054 19.000 -0.075 0.000 1.291 30 A HN 0.468 nan 8.150 nan 0.000 0.407 31 F N -0.100 119.866 119.950 0.027 0.000 2.565 31 F HA 0.611 5.138 4.527 -0.000 0.000 0.313 31 F C -0.255 175.563 175.800 0.031 0.000 1.091 31 F CA -0.721 57.295 58.000 0.027 0.000 0.915 31 F CB 2.665 41.680 39.000 0.025 0.000 1.208 31 F HN 0.306 nan 8.300 nan 0.000 0.453 32 V N 2.478 122.524 119.914 0.220 0.000 2.407 32 V HA 0.346 4.466 4.120 -0.000 0.000 0.291 32 V C -0.562 175.621 176.094 0.148 0.000 1.018 32 V CA -0.896 61.496 62.300 0.155 0.000 0.842 32 V CB 1.355 33.250 31.823 0.120 0.000 0.996 32 V HN 0.546 nan 8.190 nan 0.000 0.426 33 E N 5.084 125.356 120.200 0.121 0.000 2.290 33 E HA 0.400 4.750 4.350 -0.000 0.000 0.277 33 E C -0.596 176.050 176.600 0.077 0.000 1.035 33 E CA -0.130 56.322 56.400 0.087 0.000 0.873 33 E CB 1.611 31.346 29.700 0.060 0.000 1.029 33 E HN 0.502 nan 8.360 nan 0.000 0.419 34 L N 2.354 123.615 121.223 0.063 0.000 2.325 34 L HA 0.305 4.645 4.340 -0.000 0.000 0.279 34 L C 1.058 177.949 176.870 0.036 0.000 1.054 34 L CA -0.748 54.122 54.840 0.050 0.000 0.804 34 L CB 1.176 43.261 42.059 0.043 0.000 1.200 34 L HN 0.495 nan 8.230 nan 0.000 0.436 35 T N -2.556 112.017 114.554 0.031 0.000 2.847 35 T HA 0.175 4.525 4.350 -0.000 0.000 0.279 35 T C 0.893 175.602 174.700 0.016 0.000 0.984 35 T CA -0.762 61.352 62.100 0.023 0.000 0.988 35 T CB 1.520 70.400 68.868 0.021 0.000 1.040 35 T HN 0.489 nan 8.240 nan 0.000 0.528 36 E N 0.426 120.634 120.200 0.012 0.000 2.110 36 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 36 E C 2.023 178.627 176.600 0.005 0.000 0.988 36 E CA 1.202 57.608 56.400 0.009 0.000 0.804 36 E CB -0.124 29.581 29.700 0.007 0.000 0.745 36 E HN 0.782 nan 8.360 nan 0.000 0.458 37 E N 0.217 120.419 120.200 0.003 0.000 2.110 37 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 37 E C 1.951 178.548 176.600 -0.005 0.000 0.988 37 E CA 0.940 57.339 56.400 -0.002 0.000 0.804 37 E CB -0.012 29.685 29.700 -0.004 0.000 0.745 37 E HN 0.170 nan 8.360 nan 0.000 0.458 38 A N 1.163 123.981 122.820 -0.003 0.000 1.929 38 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 38 A C 2.132 179.717 177.584 0.001 0.000 1.176 38 A CA 0.605 52.638 52.037 -0.007 0.000 0.628 38 A CB -0.508 18.491 19.000 -0.002 0.000 0.816 38 A HN 0.211 nan 8.150 nan 0.000 0.444 39 L N -0.546 120.682 121.223 0.008 0.000 2.017 39 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 39 L C 2.869 179.743 176.870 0.006 0.000 1.073 39 L CA 1.913 56.759 54.840 0.011 0.000 0.745 39 L CB -0.298 41.770 42.059 0.014 0.000 0.894 39 L HN 0.508 nan 8.230 nan 0.000 0.432 40 S N -0.640 115.062 115.700 0.003 0.000 2.348 40 S HA -0.212 4.258 4.470 -0.000 0.000 0.221 40 S C 2.100 176.699 174.600 -0.001 0.000 1.033 40 S CA 1.376 59.577 58.200 0.001 0.000 1.010 40 S CB -0.213 62.987 63.200 -0.000 0.000 0.891 40 S HN 0.564 nan 8.310 nan 0.000 0.442 41 A N 1.692 124.509 122.820 -0.005 0.000 1.883 41 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 41 A C 2.311 179.891 177.584 -0.006 0.000 1.186 41 A CA 1.654 53.686 52.037 -0.008 0.000 0.624 41 A CB -1.036 17.955 19.000 -0.015 0.000 0.822 41 A HN 0.598 nan 8.150 nan 0.000 0.444 42 L N -0.410 120.811 121.223 -0.004 0.000 2.012 42 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 42 L C 2.515 179.386 176.870 0.002 0.000 1.073 42 L CA 2.161 57.001 54.840 -0.000 0.000 0.748 42 L CB -0.476 41.586 42.059 0.006 0.000 0.891 42 L HN 0.538 nan 8.230 nan 0.000 0.431 43 E N -0.582 119.620 120.200 0.003 0.000 2.333 43 E HA -0.220 4.130 4.350 -0.000 0.000 0.198 43 E C 1.685 178.286 176.600 0.001 0.000 1.007 43 E CA 0.682 57.084 56.400 0.004 0.000 0.845 43 E CB 0.091 29.794 29.700 0.005 0.000 0.766 43 E HN 0.472 nan 8.360 nan 0.000 0.507 44 K N -0.768 119.632 120.400 -0.001 0.000 2.367 44 K HA 0.080 4.400 4.320 -0.000 0.000 0.194 44 K C 0.919 177.518 176.600 -0.002 0.000 1.027 44 K CA 0.491 56.777 56.287 -0.002 0.000 1.075 44 K CB 1.013 33.511 32.500 -0.003 0.000 0.845 44 K HN 0.214 nan 8.250 nan 0.000 0.529 45 G N 0.307 109.105 108.800 -0.003 0.000 2.192 45 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.193 45 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.193 45 G C 0.351 175.247 174.900 -0.006 0.000 0.999 45 G CA -0.267 44.831 45.100 -0.003 0.000 0.659 45 G HN 0.641 nan 8.290 nan 0.000 0.503 46 G N -1.969 106.827 108.800 -0.008 0.000 2.342 46 G HA2 0.313 4.273 3.960 -0.000 0.000 0.220 46 G HA3 0.313 4.273 3.960 -0.000 0.000 0.220 46 G C 0.616 175.506 174.900 -0.016 0.000 1.243 46 G CA 1.089 46.182 45.100 -0.013 0.000 1.083 46 G HN 1.747 nan 8.290 nan 0.000 0.500 47 V N -2.622 117.279 119.914 -0.022 0.000 3.319 47 V HA 0.668 4.788 4.120 -0.000 0.000 0.317 47 V C 1.551 177.633 176.094 -0.019 0.000 1.411 47 V CA 1.394 63.680 62.300 -0.024 0.000 1.112 47 V CB -0.166 31.636 31.823 -0.035 0.000 1.031 47 V HN 3.005 nan 8.190 nan 0.000 0.448 48 G N 1.141 109.932 108.800 -0.015 0.000 2.211 48 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.201 48 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.201 48 G C 0.683 175.577 174.900 -0.011 0.000 0.997 48 G CA 0.256 45.349 45.100 -0.012 0.000 0.652 48 G HN 0.495 nan 8.290 nan 0.000 0.500 49 K N 0.633 121.024 120.400 -0.014 0.000 2.393 49 K HA 0.479 4.799 4.320 -0.000 0.000 0.193 49 K C 1.203 177.798 176.600 -0.008 0.000 1.026 49 K CA 0.695 56.975 56.287 -0.012 0.000 1.064 49 K CB 0.543 33.033 32.500 -0.016 0.000 0.833 49 K HN 1.365 nan 8.250 nan 0.000 0.521 50 G N 1.432 110.228 108.800 -0.008 0.000 2.423 50 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.684 50 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.684 50 G C -1.678 173.219 174.900 -0.005 0.000 1.309 50 G CA -0.971 44.126 45.100 -0.005 0.000 0.950 50 G HN 0.130 nan 8.290 nan 0.000 0.587 51 D N 0.877 121.275 120.400 -0.003 0.000 2.426 51 D HA 0.228 4.868 4.640 -0.000 0.000 0.261 51 D C -0.633 175.667 176.300 -0.001 0.000 1.245 51 D CA -0.959 53.040 54.000 -0.002 0.000 0.917 51 D CB 1.252 42.052 40.800 -0.000 0.000 1.123 51 D HN 0.011 nan 8.370 nan 0.000 0.508 52 P HA -0.131 nan 4.420 nan 0.000 0.215 52 P C 1.620 178.923 177.300 0.005 0.000 1.157 52 P CA 1.003 64.104 63.100 0.001 0.000 0.868 52 P CB 0.208 31.907 31.700 -0.001 0.000 0.788 53 L N -1.695 119.531 121.223 0.005 0.000 2.109 53 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 53 L C 2.327 179.199 176.870 0.003 0.000 1.086 53 L CA 1.075 55.918 54.840 0.004 0.000 0.760 53 L CB -1.129 40.932 42.059 0.004 0.000 0.910 53 L HN -0.128 nan 8.230 nan 0.000 0.437 54 V N -0.406 119.509 119.914 0.002 0.000 2.358 54 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 54 V C 2.459 178.555 176.094 0.003 0.000 1.047 54 V CA 1.314 63.615 62.300 0.002 0.000 1.035 54 V CB -0.062 31.762 31.823 0.002 0.000 0.658 54 V HN 0.182 nan 8.190 nan 0.000 0.452 55 V N 0.337 120.253 119.914 0.004 0.000 2.427 55 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 55 V C 2.676 178.774 176.094 0.008 0.000 1.051 55 V CA 1.836 64.139 62.300 0.005 0.000 1.048 55 V CB -1.045 30.781 31.823 0.005 0.000 0.666 55 V HN 0.543 nan 8.190 nan 0.000 0.456 56 A N -0.777 122.048 122.820 0.009 0.000 1.930 56 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 56 A C 2.257 179.844 177.584 0.005 0.000 1.175 56 A CA 1.762 53.805 52.037 0.011 0.000 0.627 56 A CB -0.488 18.520 19.000 0.013 0.000 0.815 56 A HN 0.496 nan 8.150 nan 0.000 0.443 57 Q N -0.267 119.534 119.800 0.002 0.000 2.084 57 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 57 Q C 2.052 178.052 176.000 0.001 0.000 0.978 57 Q CA 1.289 57.091 55.803 -0.002 0.000 0.844 57 Q CB -0.286 28.451 28.738 -0.002 0.000 0.898 57 Q HN 0.647 nan 8.270 nan 0.000 0.426 58 L N 0.219 121.443 121.223 0.003 0.000 2.056 58 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 58 L C 2.375 179.248 176.870 0.005 0.000 1.078 58 L CA 1.306 56.149 54.840 0.004 0.000 0.749 58 L CB -0.723 41.339 42.059 0.004 0.000 0.901 58 L HN 0.231 nan 8.230 nan 0.000 0.433 59 A N -0.142 122.682 122.820 0.007 0.000 1.940 59 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 59 A C 2.283 179.871 177.584 0.007 0.000 1.176 59 A CA 1.698 53.740 52.037 0.008 0.000 0.631 59 A CB -1.067 17.941 19.000 0.012 0.000 0.814 59 A HN 0.502 nan 8.150 nan 0.000 0.446 60 G N -0.034 108.768 108.800 0.004 0.000 2.402 60 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.216 60 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.216 60 G C 1.521 176.423 174.900 0.004 0.000 1.162 60 G CA 1.070 46.171 45.100 0.002 0.000 0.777 60 G HN 0.485 nan 8.290 nan 0.000 0.539 61 I N 0.374 120.947 120.570 0.004 0.000 2.226 61 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 61 I C 2.688 178.809 176.117 0.007 0.000 1.100 61 I CA 0.678 61.981 61.300 0.006 0.000 1.374 61 I CB -0.201 37.803 38.000 0.006 0.000 1.057 61 I HN 0.126 nan 8.210 nan 0.000 0.413 62 L N 0.486 121.712 121.223 0.006 0.000 2.083 62 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 62 L C 2.836 179.710 176.870 0.006 0.000 1.083 62 L CA 1.281 56.125 54.840 0.007 0.000 0.752 62 L CB -0.721 41.342 42.059 0.007 0.000 0.899 62 L HN 0.233 nan 8.230 nan 0.000 0.433 63 A N 0.052 122.875 122.820 0.006 0.000 1.933 63 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 63 A C 2.561 180.148 177.584 0.006 0.000 1.175 63 A CA 1.580 53.620 52.037 0.005 0.000 0.628 63 A CB -0.653 18.350 19.000 0.005 0.000 0.814 63 A HN 0.391 nan 8.150 nan 0.000 0.444 64 A N -0.049 122.776 122.820 0.007 0.000 1.908 64 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 64 A C 2.098 179.688 177.584 0.010 0.000 1.181 64 A CA 1.882 53.924 52.037 0.009 0.000 0.627 64 A CB -0.433 18.574 19.000 0.011 0.000 0.818 64 A HN 0.532 nan 8.150 nan 0.000 0.445 65 K N -0.578 119.827 120.400 0.009 0.000 2.288 65 K HA -0.035 4.285 4.320 -0.000 0.000 0.201 65 K C 1.304 177.909 176.600 0.007 0.000 1.048 65 K CA 1.137 57.429 56.287 0.009 0.000 0.956 65 K CB -0.038 32.467 32.500 0.009 0.000 0.746 65 K HN 0.413 nan 8.250 nan 0.000 0.461 66 K N -0.047 120.356 120.400 0.006 0.000 2.374 66 K HA 0.074 4.394 4.320 -0.000 0.000 0.196 66 K C 1.402 178.003 176.600 0.002 0.000 1.023 66 K CA 0.178 56.467 56.287 0.004 0.000 1.103 66 K CB 0.513 33.015 32.500 0.003 0.000 0.848 66 K HN 0.001 nan 8.250 nan 0.000 0.528 67 T N 1.595 116.151 114.554 0.004 0.000 2.653 67 T HA -0.254 4.096 4.350 -0.000 0.000 0.268 67 T C 2.025 176.725 174.700 0.000 0.000 1.035 67 T CA 1.850 63.952 62.100 0.003 0.000 1.154 67 T CB -0.216 68.657 68.868 0.007 0.000 0.862 67 T HN 0.366 nan 8.240 nan 0.000 0.441 68 A N 0.977 123.799 122.820 0.003 0.000 2.070 68 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 68 A C 2.032 179.608 177.584 -0.012 0.000 1.159 68 A CA 1.899 53.934 52.037 -0.003 0.000 0.656 68 A CB -0.586 18.417 19.000 0.004 0.000 0.800 68 A HN 0.525 nan 8.150 nan 0.000 0.453 69 D N -0.998 119.398 120.400 -0.008 0.000 2.289 69 D HA 0.058 4.698 4.640 -0.000 0.000 0.207 69 D C 1.670 177.963 176.300 -0.011 0.000 0.966 69 D CA 0.588 54.582 54.000 -0.010 0.000 0.868 69 D CB 0.004 40.800 40.800 -0.006 0.000 0.943 69 D HN 0.439 nan 8.370 nan 0.000 0.514 70 L N -0.185 121.032 121.223 -0.010 0.000 2.316 70 L HA 0.185 4.526 4.340 -0.000 0.000 0.207 70 L C 0.311 177.172 176.870 -0.014 0.000 1.070 70 L CA 0.133 54.967 54.840 -0.010 0.000 0.820 70 L CB 0.287 42.342 42.059 -0.007 0.000 0.992 70 L HN -0.002 nan 8.230 nan 0.000 0.466 71 I N 0.857 121.417 120.570 -0.016 0.000 2.306 71 I HA 0.194 4.364 4.170 -0.000 0.000 0.288 71 I C -1.437 174.662 176.117 -0.031 0.000 1.036 71 I CA -2.277 59.011 61.300 -0.020 0.000 1.221 71 I CB 0.531 38.521 38.000 -0.016 0.000 1.385 71 I HN -0.199 nan 8.210 nan 0.000 0.472 72 P HA -0.179 nan 4.420 nan 0.000 0.219 72 P C 1.334 178.594 177.300 -0.067 0.000 1.161 72 P CA 1.663 64.737 63.100 -0.044 0.000 0.909 72 P CB 0.261 31.939 31.700 -0.037 0.000 0.793 73 L N -2.541 118.640 121.223 -0.071 0.000 2.685 73 L HA 0.128 4.468 4.340 -0.000 0.000 0.233 73 L C 0.485 177.262 176.870 -0.156 0.000 1.173 73 L CA -0.482 54.290 54.840 -0.113 0.000 0.961 73 L CB -0.551 41.459 42.059 -0.081 0.000 1.217 73 L HN -0.020 nan 8.230 nan 0.000 0.478 74 C N -0.009 119.231 119.300 -0.101 0.000 2.539 74 C HA 0.253 4.713 4.460 -0.000 0.000 0.392 74 C C 0.749 175.673 174.990 -0.109 0.000 1.269 74 C CA -0.449 58.540 59.018 -0.049 0.000 2.250 74 C CB -0.073 27.667 27.740 -0.000 0.000 2.584 74 C HN 0.347 nan 8.230 nan 0.000 0.589 75 H N 2.871 121.931 119.070 -0.017 0.000 2.525 75 H HA 0.331 4.887 4.556 0.000 0.000 0.339 75 H C -1.966 173.354 175.328 -0.013 0.000 1.109 75 H CA -1.058 54.980 56.048 -0.015 0.000 1.352 75 H CB 0.162 29.913 29.762 -0.018 0.000 1.461 75 H HN 0.498 nan 8.280 nan 0.000 0.533 76 P HA 0.111 nan 4.420 nan 0.000 0.276 76 P C -0.834 176.499 177.300 0.056 0.000 1.243 76 P CA 0.046 63.176 63.100 0.051 0.000 0.768 76 P CB 0.891 32.608 31.700 0.028 0.000 0.856 77 L N 5.326 126.571 121.223 0.037 0.000 2.354 77 L HA 0.522 4.862 4.340 -0.000 0.000 0.264 77 L C -2.015 174.863 176.870 0.013 0.000 1.008 77 L CA -2.183 52.670 54.840 0.022 0.000 0.819 77 L CB 2.498 44.568 42.059 0.018 0.000 1.339 77 L HN 0.244 nan 8.230 nan 0.000 0.420 78 P HA 0.269 nan 4.420 nan 0.000 0.251 78 P C -0.720 176.586 177.300 0.010 0.000 1.718 78 P CA -0.337 62.766 63.100 0.006 0.000 1.119 78 P CB 0.183 31.882 31.700 -0.001 0.000 1.762 79 L N 2.580 123.812 121.223 0.015 0.000 2.499 79 L HA 0.051 4.391 4.340 -0.000 0.000 0.273 79 L C 1.821 178.706 176.870 0.025 0.000 1.195 79 L CA 0.292 55.144 54.840 0.021 0.000 0.882 79 L CB 0.081 42.152 42.059 0.020 0.000 1.133 79 L HN 0.351 nan 8.230 nan 0.000 0.483 80 T N -1.783 112.793 114.554 0.036 0.000 3.001 80 T HA 0.322 4.672 4.350 -0.000 0.000 0.251 80 T C 0.593 175.318 174.700 0.041 0.000 1.040 80 T CA 0.224 62.349 62.100 0.043 0.000 0.985 80 T CB 0.566 69.473 68.868 0.065 0.000 1.011 80 T HN 0.739 nan 8.240 nan 0.000 0.509 81 G N 0.167 108.990 108.800 0.039 0.000 2.733 81 G HA2 0.535 4.495 3.960 -0.000 0.000 0.297 81 G HA3 0.535 4.495 3.960 -0.000 0.000 0.297 81 G C -2.032 172.886 174.900 0.030 0.000 1.452 81 G CA -0.568 44.552 45.100 0.033 0.000 0.940 81 G HN 0.269 nan 8.290 nan 0.000 0.547 82 V N 1.760 121.688 119.914 0.023 0.000 2.655 82 V HA 0.592 4.712 4.120 -0.000 0.000 0.301 82 V C -1.118 174.985 176.094 0.016 0.000 1.082 82 V CA -0.915 61.397 62.300 0.020 0.000 0.899 82 V CB 1.887 33.720 31.823 0.016 0.000 1.014 82 V HN 0.740 nan 8.190 nan 0.000 0.429 83 E N 3.161 123.370 120.200 0.015 0.000 2.248 83 E HA 0.741 5.091 4.350 -0.000 0.000 0.267 83 E C -1.447 175.157 176.600 0.006 0.000 0.877 83 E CA -0.510 55.896 56.400 0.010 0.000 0.759 83 E CB 3.011 32.717 29.700 0.011 0.000 1.182 83 E HN 0.402 nan 8.360 nan 0.000 0.418 84 V N 2.729 122.644 119.914 0.000 0.000 2.760 84 V HA 0.497 4.617 4.120 -0.000 0.000 0.309 84 V C -0.246 175.841 176.094 -0.011 0.000 1.077 84 V CA -0.779 61.517 62.300 -0.006 0.000 0.910 84 V CB 2.499 34.318 31.823 -0.006 0.000 1.008 84 V HN 0.460 nan 8.190 nan 0.000 0.424 85 R N 2.329 122.817 120.500 -0.020 0.000 2.561 85 R HA 0.818 5.158 4.340 -0.000 0.000 0.297 85 R C -1.883 174.397 176.300 -0.034 0.000 0.969 85 R CA -0.478 55.608 56.100 -0.022 0.000 0.879 85 R CB 2.297 32.583 30.300 -0.022 0.000 1.178 85 R HN 0.539 nan 8.270 nan 0.000 0.445 86 V N 4.395 124.294 119.914 -0.025 0.000 2.443 86 V HA 0.312 4.432 4.120 -0.000 0.000 0.293 86 V C -0.594 175.491 176.094 -0.015 0.000 1.021 86 V CA -0.682 61.602 62.300 -0.027 0.000 0.848 86 V CB 1.595 33.408 31.823 -0.016 0.000 0.998 86 V HN 0.837 nan 8.190 nan 0.000 0.424 87 E N 5.123 125.313 120.200 -0.015 0.000 2.317 87 E HA 0.608 4.958 4.350 -0.000 0.000 0.270 87 E C -1.435 175.177 176.600 0.019 0.000 0.885 87 E CA -0.948 55.453 56.400 0.002 0.000 0.760 87 E CB 2.995 32.697 29.700 0.004 0.000 1.227 87 E HN 0.500 nan 8.360 nan 0.000 0.434 88 L N 3.968 125.205 121.223 0.024 0.000 2.265 88 L HA 0.316 4.657 4.340 -0.000 0.000 0.288 88 L C -0.894 176.002 176.870 0.043 0.000 1.058 88 L CA -0.754 54.108 54.840 0.035 0.000 0.809 88 L CB 0.468 42.543 42.059 0.026 0.000 1.179 88 L HN 0.671 nan 8.230 nan 0.000 0.429 89 L N 6.538 127.798 121.223 0.062 0.000 2.397 89 L HA 0.183 4.523 4.340 -0.000 0.000 0.263 89 L C 1.376 178.274 176.870 0.048 0.000 1.136 89 L CA -0.234 54.644 54.840 0.062 0.000 1.019 89 L CB 0.717 42.833 42.059 0.095 0.000 1.352 89 L HN 0.743 nan 8.230 nan 0.000 0.420 90 K N 2.314 122.735 120.400 0.034 0.000 2.032 90 K HA -0.302 4.018 4.320 -0.000 0.000 0.218 90 K C 1.967 178.581 176.600 0.023 0.000 1.054 90 K CA 2.243 58.545 56.287 0.026 0.000 0.941 90 K CB 0.052 32.564 32.500 0.020 0.000 0.720 90 K HN 0.686 nan 8.250 nan 0.000 0.449 91 A N 0.918 123.750 122.820 0.021 0.000 1.940 91 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 91 A C 1.639 179.232 177.584 0.015 0.000 1.176 91 A CA 1.973 54.020 52.037 0.016 0.000 0.631 91 A CB -0.409 18.599 19.000 0.013 0.000 0.814 91 A HN 0.563 nan 8.150 nan 0.000 0.446 92 E N -0.610 119.603 120.200 0.022 0.000 2.489 92 E HA 0.071 4.421 4.350 -0.000 0.000 0.193 92 E C -0.463 176.151 176.600 0.023 0.000 1.057 92 E CA -0.055 56.355 56.400 0.017 0.000 0.866 92 E CB -0.018 29.693 29.700 0.019 0.000 0.916 92 E HN 0.537 nan 8.360 nan 0.000 0.500 93 K N 0.756 121.174 120.400 0.030 0.000 3.257 93 K HA -0.246 4.074 4.320 -0.000 0.000 0.270 93 K C -0.247 176.383 176.600 0.050 0.000 0.984 93 K CA 0.395 56.702 56.287 0.033 0.000 0.739 93 K CB -1.316 31.198 32.500 0.023 0.000 1.351 93 K HN 0.082 nan 8.250 nan 0.000 0.463 94 R N 0.030 120.572 120.500 0.071 0.000 2.566 94 R HA 0.398 4.738 4.340 -0.000 0.000 0.271 94 R C -1.389 174.993 176.300 0.137 0.000 1.071 94 R CA -0.761 55.409 56.100 0.117 0.000 0.915 94 R CB 1.890 32.269 30.300 0.132 0.000 1.228 94 R HN 0.026 nan 8.270 nan 0.000 0.449 95 V N 4.492 124.490 119.914 0.141 0.000 2.394 95 V HA 0.478 4.598 4.120 -0.000 0.000 0.282 95 V C -0.022 176.123 176.094 0.085 0.000 1.031 95 V CA -0.519 61.837 62.300 0.093 0.000 0.881 95 V CB 1.385 33.244 31.823 0.059 0.000 0.982 95 V HN 0.656 nan 8.190 nan 0.000 0.451 96 R N 4.861 125.366 120.500 0.009 0.000 2.393 96 R HA 0.726 5.066 4.340 -0.000 0.000 0.310 96 R C -1.368 174.797 176.300 -0.224 0.000 0.968 96 R CA -0.563 55.398 56.100 -0.230 0.000 0.867 96 R CB 1.188 31.400 30.300 -0.147 0.000 1.124 96 R HN 0.668 nan 8.270 nan 0.000 0.450 97 I N 2.636 123.010 120.570 -0.327 0.000 2.433 97 I HA 0.353 4.523 4.170 -0.000 0.000 0.292 97 I C -0.459 175.536 176.117 -0.204 0.000 1.001 97 I CA -0.480 60.705 61.300 -0.192 0.000 1.119 97 I CB 2.055 39.975 38.000 -0.134 0.000 1.289 97 I HN 0.636 nan 8.210 nan 0.000 0.438 98 E N 4.818 124.947 120.200 -0.118 0.000 2.293 98 E HA 0.856 5.206 4.350 -0.000 0.000 0.270 98 E C -1.785 174.792 176.600 -0.038 0.000 0.879 98 E CA -0.901 55.451 56.400 -0.080 0.000 0.756 98 E CB 2.248 31.912 29.700 -0.061 0.000 1.208 98 E HN 0.706 nan 8.360 nan 0.000 0.428 99 A N 2.497 125.307 122.820 -0.016 0.000 2.486 99 A HA 0.648 4.968 4.320 -0.000 0.000 0.300 99 A C -1.118 176.480 177.584 0.024 0.000 1.048 99 A CA -0.579 51.459 52.037 0.001 0.000 0.696 99 A CB 2.222 21.222 19.000 -0.001 0.000 1.278 99 A HN 0.458 nan 8.150 nan 0.000 0.405 100 T N 1.573 116.144 114.554 0.029 0.000 2.841 100 T HA 0.586 4.936 4.350 -0.000 0.000 0.285 100 T C -0.778 173.947 174.700 0.042 0.000 0.991 100 T CA -0.303 61.826 62.100 0.048 0.000 0.966 100 T CB 1.268 70.166 68.868 0.051 0.000 0.962 100 T HN 0.608 nan 8.240 nan 0.000 0.438 101 V N 3.960 123.903 119.914 0.048 0.000 2.680 101 V HA 0.634 4.754 4.120 -0.000 0.000 0.309 101 V C -0.272 175.853 176.094 0.052 0.000 1.052 101 V CA -0.934 61.391 62.300 0.041 0.000 0.908 101 V CB 2.144 33.986 31.823 0.032 0.000 1.001 101 V HN 0.741 nan 8.190 nan 0.000 0.431 102 K N 1.263 121.695 120.400 0.052 0.000 2.443 102 K HA 0.873 5.193 4.320 -0.000 0.000 0.251 102 K C -0.871 175.767 176.600 0.062 0.000 0.972 102 K CA -0.705 55.623 56.287 0.068 0.000 0.833 102 K CB 2.434 34.981 32.500 0.078 0.000 1.317 102 K HN 0.753 nan 8.250 nan 0.000 0.441 103 T N 0.064 114.663 114.554 0.075 0.000 2.722 103 T HA 0.246 4.596 4.350 -0.000 0.000 0.314 103 T C -2.001 172.724 174.700 0.042 0.000 1.675 103 T CA -0.812 61.319 62.100 0.052 0.000 1.003 103 T CB 1.148 70.028 68.868 0.019 0.000 1.602 103 T HN 0.459 nan 8.240 nan 0.000 0.496 104 K N 1.662 122.048 120.400 -0.023 0.000 2.527 104 K HA 0.748 5.068 4.320 -0.000 0.000 0.240 104 K C -0.758 175.766 176.600 -0.127 0.000 0.989 104 K CA -0.589 55.606 56.287 -0.152 0.000 0.985 104 K CB 1.289 33.650 32.500 -0.231 0.000 1.221 104 K HN 0.721 nan 8.250 nan 0.000 0.458 105 A N 2.029 124.779 122.820 -0.117 0.000 2.568 105 A HA 0.371 4.691 4.320 -0.000 0.000 0.291 105 A C -0.392 177.127 177.584 -0.108 0.000 1.159 105 A CA -0.677 51.300 52.037 -0.099 0.000 0.679 105 A CB 0.822 19.780 19.000 -0.070 0.000 1.285 105 A HN 0.528 nan 8.150 nan 0.000 0.428 106 E N -0.019 120.113 120.200 -0.113 0.000 2.481 106 E HA 0.188 4.538 4.350 -0.000 0.000 0.195 106 E C -0.204 176.307 176.600 -0.149 0.000 1.047 106 E CA 1.178 57.504 56.400 -0.124 0.000 0.867 106 E CB 0.274 29.898 29.700 -0.126 0.000 0.858 106 E HN 0.550 nan 8.360 nan 0.000 0.513 107 T N -0.520 113.940 114.554 -0.156 0.000 2.909 107 T HA 0.571 4.921 4.350 -0.000 0.000 0.299 107 T C 0.425 175.072 174.700 -0.088 0.000 1.073 107 T CA -0.673 61.331 62.100 -0.159 0.000 0.999 107 T CB 1.820 70.515 68.868 -0.288 0.000 1.098 107 T HN 0.122 nan 8.240 nan 0.000 0.477 108 G N 0.214 108.975 108.800 -0.065 0.000 2.744 108 G HA2 0.391 4.351 3.960 -0.000 0.000 0.257 108 G HA3 0.391 4.351 3.960 -0.000 0.000 0.257 108 G C 0.638 175.525 174.900 -0.022 0.000 1.244 108 G CA -0.055 45.022 45.100 -0.039 0.000 0.916 108 G HN 1.168 nan 8.290 nan 0.000 0.564 109 V N -2.800 117.107 119.914 -0.011 0.000 2.991 109 V HA 0.319 4.439 4.120 -0.000 0.000 0.355 109 V C 1.041 177.135 176.094 0.001 0.000 1.384 109 V CA -0.032 62.269 62.300 0.002 0.000 1.171 109 V CB 0.113 31.944 31.823 0.014 0.000 1.190 109 V HN 0.536 nan 8.190 nan 0.000 0.540 110 E N 0.710 120.901 120.200 -0.015 0.000 2.110 110 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 110 E C 1.951 178.544 176.600 -0.011 0.000 0.988 110 E CA 1.679 58.068 56.400 -0.019 0.000 0.804 110 E CB -0.319 29.347 29.700 -0.056 0.000 0.745 110 E HN 0.424 nan 8.360 nan 0.000 0.458 111 M N 0.446 120.040 119.600 -0.010 0.000 2.159 111 M HA -0.114 4.366 4.480 -0.000 0.000 0.263 111 M C 1.820 178.122 176.300 0.002 0.000 1.063 111 M CA 1.446 56.743 55.300 -0.005 0.000 1.110 111 M CB -0.766 31.834 32.600 -0.000 0.000 1.374 111 M HN 0.020 nan 8.290 nan 0.000 0.411 112 E N 0.510 120.714 120.200 0.007 0.000 2.077 112 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 112 E C 2.149 178.756 176.600 0.011 0.000 0.989 112 E CA 1.639 58.045 56.400 0.011 0.000 0.800 112 E CB -0.400 29.309 29.700 0.015 0.000 0.746 112 E HN 0.497 nan 8.360 nan 0.000 0.452 113 A N 0.536 123.364 122.820 0.015 0.000 1.873 113 A HA -0.172 4.148 4.320 -0.000 0.000 0.215 113 A C 2.104 179.695 177.584 0.013 0.000 1.186 113 A CA 1.460 53.509 52.037 0.019 0.000 0.616 113 A CB -0.360 18.659 19.000 0.033 0.000 0.823 113 A HN 0.128 nan 8.150 nan 0.000 0.442 114 M N -0.343 119.263 119.600 0.010 0.000 2.117 114 M HA -0.114 4.366 4.480 -0.000 0.000 0.262 114 M C 2.210 178.511 176.300 0.002 0.000 1.065 114 M CA 2.060 57.364 55.300 0.007 0.000 1.114 114 M CB -1.853 30.747 32.600 0.001 0.000 1.361 114 M HN 0.445 nan 8.290 nan 0.000 0.408 115 T N 1.118 115.673 114.554 0.001 0.000 2.746 115 T HA -0.042 4.308 4.350 -0.000 0.000 0.267 115 T C 1.920 176.620 174.700 0.001 0.000 1.039 115 T CA 1.519 63.620 62.100 0.000 0.000 1.142 115 T CB -0.313 68.555 68.868 0.001 0.000 0.866 115 T HN 0.483 nan 8.240 nan 0.000 0.444 116 A N 0.655 123.476 122.820 0.002 0.000 1.883 116 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 116 A C 2.708 180.289 177.584 -0.005 0.000 1.186 116 A CA 1.628 53.665 52.037 0.001 0.000 0.624 116 A CB -1.340 17.661 19.000 0.003 0.000 0.822 116 A HN 0.628 nan 8.150 nan 0.000 0.444 117 C N -1.191 118.104 119.300 -0.009 0.000 2.446 117 C HA 0.088 4.548 4.460 -0.000 0.000 0.277 117 C C 3.345 178.326 174.990 -0.015 0.000 1.275 117 C CA 0.743 59.748 59.018 -0.022 0.000 1.727 117 C CB -1.332 26.390 27.740 -0.029 0.000 2.010 117 C HN 0.708 nan 8.230 nan 0.000 0.486 118 A N 0.165 122.982 122.820 -0.006 0.000 1.902 118 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 118 A C 2.250 179.834 177.584 0.001 0.000 1.181 118 A CA 2.146 54.182 52.037 -0.003 0.000 0.623 118 A CB -0.668 18.330 19.000 -0.003 0.000 0.818 118 A HN 0.381 nan 8.150 nan 0.000 0.443 119 V N -0.337 119.578 119.914 0.002 0.000 2.453 119 V HA -0.151 3.969 4.120 -0.000 0.000 0.247 119 V C 2.996 179.098 176.094 0.014 0.000 1.048 119 V CA 1.576 63.881 62.300 0.008 0.000 1.049 119 V CB -1.068 30.760 31.823 0.007 0.000 0.672 119 V HN 0.605 nan 8.190 nan 0.000 0.457 120 A N 0.298 123.123 122.820 0.007 0.000 1.902 120 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 120 A C 2.430 180.025 177.584 0.018 0.000 1.181 120 A CA 2.124 54.166 52.037 0.007 0.000 0.623 120 A CB -0.746 18.249 19.000 -0.008 0.000 0.818 120 A HN 0.551 nan 8.150 nan 0.000 0.443 121 A N -0.355 122.475 122.820 0.016 0.000 1.898 121 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 121 A C 2.152 179.779 177.584 0.070 0.000 1.181 121 A CA 1.430 53.489 52.037 0.036 0.000 0.620 121 A CB -0.603 18.411 19.000 0.024 0.000 0.819 121 A HN 0.468 nan 8.150 nan 0.000 0.442 122 L N -0.611 120.643 121.223 0.051 0.000 2.083 122 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 122 L C 2.701 179.648 176.870 0.127 0.000 1.083 122 L CA 1.731 56.615 54.840 0.074 0.000 0.752 122 L CB -0.693 41.386 42.059 0.033 0.000 0.899 122 L HN 0.359 nan 8.230 nan 0.000 0.433 123 T N -1.043 113.560 114.554 0.081 0.000 2.857 123 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 123 T C 2.019 176.761 174.700 0.070 0.000 1.048 123 T CA 0.942 63.082 62.100 0.068 0.000 1.139 123 T CB -0.084 68.807 68.868 0.038 0.000 0.874 123 T HN 0.038 nan 8.240 nan 0.000 0.455 124 V N 0.790 120.748 119.914 0.074 0.000 2.332 124 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 124 V C 2.029 178.170 176.094 0.079 0.000 1.055 124 V CA 1.724 64.062 62.300 0.064 0.000 1.038 124 V CB -0.697 31.166 31.823 0.067 0.000 0.651 124 V HN 0.515 nan 8.190 nan 0.000 0.450 125 Y N 1.431 121.737 120.300 0.011 0.000 2.128 125 Y HA -0.295 4.255 4.550 -0.000 0.000 0.284 125 Y C 2.368 178.274 175.900 0.009 0.000 1.154 125 Y CA 2.283 60.390 58.100 0.012 0.000 1.149 125 Y CB -0.473 37.995 38.460 0.013 0.000 0.976 125 Y HN 0.442 nan 8.280 nan 0.000 0.505 126 D N -0.702 119.747 120.400 0.081 0.000 2.149 126 D HA -0.196 4.444 4.640 -0.000 0.000 0.198 126 D C 1.803 178.060 176.300 -0.071 0.000 0.990 126 D CA 1.624 55.622 54.000 -0.003 0.000 0.839 126 D CB -0.067 40.773 40.800 0.067 0.000 0.948 126 D HN 0.268 nan 8.370 nan 0.000 0.460 127 M N -0.443 119.131 119.600 -0.045 0.000 2.562 127 M HA 0.109 4.589 4.480 -0.000 0.000 0.257 127 M C 1.208 177.465 176.300 -0.070 0.000 1.099 127 M CA 0.684 55.958 55.300 -0.044 0.000 1.099 127 M CB -0.002 32.589 32.600 -0.015 0.000 1.427 127 M HN 0.197 nan 8.290 nan 0.000 0.489 128 L N -1.701 119.450 121.223 -0.120 0.000 3.086 128 L HA 0.131 4.471 4.340 -0.000 0.000 0.274 128 L C 1.978 178.726 176.870 -0.203 0.000 1.184 128 L CA -0.093 54.673 54.840 -0.123 0.000 1.002 128 L CB 0.125 42.136 42.059 -0.080 0.000 1.383 128 L HN 0.129 nan 8.230 nan 0.000 0.582 129 K N 1.485 121.681 120.400 -0.340 0.000 2.127 129 K HA -0.242 4.078 4.320 -0.000 0.000 0.208 129 K C 2.041 178.509 176.600 -0.220 0.000 1.047 129 K CA 1.766 57.781 56.287 -0.454 0.000 0.927 129 K CB 0.009 32.215 32.500 -0.489 0.000 0.716 129 K HN 0.357 nan 8.250 nan 0.000 0.450 130 A N 0.496 123.230 122.820 -0.143 0.000 1.972 130 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 130 A C 2.191 179.735 177.584 -0.066 0.000 1.169 130 A CA 1.867 53.854 52.037 -0.083 0.000 0.635 130 A CB -0.533 18.431 19.000 -0.060 0.000 0.810 130 A HN 0.471 nan 8.150 nan 0.000 0.446 131 A N -1.445 121.332 122.820 -0.073 0.000 1.898 131 A HA 0.335 4.655 4.320 -0.000 0.000 0.214 131 A C 1.040 178.597 177.584 -0.044 0.000 1.183 131 A CA 1.281 53.289 52.037 -0.049 0.000 0.622 131 A CB -0.032 18.942 19.000 -0.042 0.000 0.824 131 A HN 0.438 nan 8.150 nan 0.000 0.444 132 S N -1.065 114.596 115.700 -0.065 0.000 2.750 132 S HA 0.316 4.786 4.470 -0.000 0.000 0.276 132 S C -0.088 174.479 174.600 -0.055 0.000 1.165 132 S CA -0.661 57.516 58.200 -0.038 0.000 1.047 132 S CB 1.717 64.911 63.200 -0.010 0.000 1.056 132 S HN 0.385 nan 8.310 nan 0.000 0.481 133 K N 1.585 121.977 120.400 -0.014 0.000 2.366 133 K HA 0.019 4.339 4.320 -0.000 0.000 0.198 133 K C 1.751 178.458 176.600 0.180 0.000 1.044 133 K CA 0.608 56.921 56.287 0.042 0.000 0.973 133 K CB 0.027 32.563 32.500 0.060 0.000 0.767 133 K HN 0.696 nan 8.250 nan 0.000 0.475 134 G N 1.004 109.876 108.800 0.120 0.000 2.920 134 G HA2 0.036 3.996 3.960 -0.000 0.000 0.208 134 G HA3 0.036 3.996 3.960 -0.000 0.000 0.208 134 G C 0.408 175.401 174.900 0.156 0.000 1.159 134 G CA -0.281 44.895 45.100 0.127 0.000 0.784 134 G HN 0.051 nan 8.290 nan 0.000 0.535 135 L N 0.970 122.325 121.223 0.220 0.000 2.543 135 L HA 0.141 4.481 4.340 -0.000 0.000 0.285 135 L C -0.042 176.960 176.870 0.221 0.000 1.236 135 L CA -0.004 54.969 54.840 0.222 0.000 0.871 135 L CB 0.974 43.184 42.059 0.252 0.000 1.121 135 L HN -0.158 nan 8.230 nan 0.000 0.501 136 V N 4.563 124.555 119.914 0.130 0.000 2.555 136 V HA 0.354 4.474 4.120 -0.000 0.000 0.302 136 V C 0.166 176.302 176.094 0.070 0.000 1.038 136 V CA -0.508 61.833 62.300 0.068 0.000 0.887 136 V CB 2.076 33.926 31.823 0.045 0.000 0.991 136 V HN 0.467 nan 8.190 nan 0.000 0.434 137 I N 4.101 124.688 120.570 0.029 0.000 2.269 137 I HA 0.113 4.283 4.170 -0.000 0.000 0.293 137 I C 1.670 177.822 176.117 0.058 0.000 1.106 137 I CA 0.054 61.385 61.300 0.051 0.000 1.248 137 I CB 1.178 39.183 38.000 0.009 0.000 1.444 137 I HN 0.884 nan 8.210 nan 0.000 0.497 138 S N 5.150 120.905 115.700 0.092 0.000 2.359 138 S HA -0.166 4.304 4.470 -0.000 0.000 0.224 138 S C 0.608 175.259 174.600 0.085 0.000 1.035 138 S CA 0.672 58.917 58.200 0.075 0.000 1.018 138 S CB -0.194 63.043 63.200 0.061 0.000 0.876 138 S HN 0.772 nan 8.310 nan 0.000 0.448 139 Q N -1.186 118.704 119.800 0.149 0.000 2.522 139 Q HA 0.741 5.081 4.340 -0.000 0.000 0.285 139 Q C -2.115 173.981 176.000 0.159 0.000 0.982 139 Q CA -1.180 54.709 55.803 0.143 0.000 0.805 139 Q CB 2.173 30.999 28.738 0.147 0.000 1.457 139 Q HN 0.059 nan 8.270 nan 0.000 0.394 140 V N 1.277 121.254 119.914 0.105 0.000 2.569 140 V HA 0.746 4.866 4.120 -0.000 0.000 0.301 140 V C -0.786 175.356 176.094 0.079 0.000 1.044 140 V CA -0.552 61.792 62.300 0.074 0.000 0.874 140 V CB 1.516 33.361 31.823 0.037 0.000 1.002 140 V HN 0.875 nan 8.190 nan 0.000 0.424 141 R N 3.592 124.147 120.500 0.093 0.000 2.710 141 R HA 0.763 5.103 4.340 -0.000 0.000 0.270 141 R C -1.942 174.433 176.300 0.124 0.000 1.021 141 R CA -0.983 55.183 56.100 0.109 0.000 0.889 141 R CB 1.996 32.385 30.300 0.147 0.000 1.243 141 R HN 0.491 nan 8.270 nan 0.000 0.464 142 L N 2.063 123.374 121.223 0.145 0.000 2.371 142 L HA 0.285 4.625 4.340 -0.000 0.000 0.272 142 L C 0.158 177.249 176.870 0.368 0.000 1.124 142 L CA -0.103 54.858 54.840 0.201 0.000 0.816 142 L CB 1.056 43.178 42.059 0.105 0.000 1.129 142 L HN 0.824 nan 8.230 nan 0.000 0.448 143 L N 3.457 124.874 121.223 0.323 0.000 2.467 143 L HA 0.269 4.609 4.340 -0.000 0.000 0.213 143 L C 0.218 177.281 176.870 0.322 0.000 1.053 143 L CA -0.116 54.883 54.840 0.265 0.000 0.847 143 L CB 0.083 42.236 42.059 0.157 0.000 1.075 143 L HN 0.634 nan 8.230 nan 0.000 0.479 144 H N 0.639 119.872 119.070 0.272 0.000 3.064 144 H HA 0.414 4.970 4.556 -0.000 0.000 0.352 144 H C -1.774 173.718 175.328 0.273 0.000 1.260 144 H CA -0.679 55.520 56.048 0.251 0.000 1.160 144 H CB 2.501 32.319 29.762 0.094 0.000 1.879 144 H HN -0.019 nan 8.280 nan 0.000 0.544 145 K N 2.258 122.340 120.400 -0.531 0.000 2.562 145 K HA 0.790 5.110 4.320 -0.000 0.000 0.267 145 K C -2.189 174.125 176.600 -0.477 0.000 0.938 145 K CA -0.374 55.678 56.287 -0.392 0.000 0.840 145 K CB 1.827 34.280 32.500 -0.080 0.000 1.390 145 K HN 0.711 nan 8.250 nan 0.000 0.428 146 A N 0.233 122.904 122.820 -0.248 0.000 2.610 146 A HA 0.834 5.154 4.320 -0.000 0.000 0.291 146 A C 0.462 178.051 177.584 0.009 0.000 1.086 146 A CA -0.239 51.755 52.037 -0.072 0.000 0.677 146 A CB 0.952 19.965 19.000 0.022 0.000 1.278 146 A HN 1.886 nan 8.150 nan 0.000 0.414 147 G N -0.955 107.869 108.800 0.041 0.000 2.253 147 G HA2 0.239 4.199 3.960 -0.000 0.000 0.209 147 G HA3 0.239 4.199 3.960 -0.000 0.000 0.209 147 G C 1.005 175.920 174.900 0.026 0.000 0.997 147 G CA 0.594 45.729 45.100 0.057 0.000 0.640 147 G HN 2.102 nan 8.290 nan 0.000 0.496 148 G N -0.289 108.516 108.800 0.008 0.000 2.557 148 G HA2 0.572 4.532 3.960 -0.000 0.000 0.302 148 G HA3 0.572 4.532 3.960 -0.000 0.000 0.302 148 G C 0.906 175.807 174.900 0.000 0.000 1.311 148 G CA 0.471 45.566 45.100 -0.008 0.000 1.030 148 G HN 0.212 nan 8.290 nan 0.000 0.509 149 K N 0.125 120.519 120.400 -0.009 0.000 2.020 149 K HA -0.138 4.182 4.320 -0.000 0.000 0.212 149 K C 2.722 179.326 176.600 0.007 0.000 1.050 149 K CA 2.052 58.337 56.287 -0.003 0.000 0.929 149 K CB -0.574 31.919 32.500 -0.012 0.000 0.714 149 K HN 0.450 nan 8.250 nan 0.000 0.443 150 S N -0.335 115.367 115.700 0.005 0.000 2.595 150 S HA 0.121 4.591 4.470 -0.000 0.000 0.235 150 S C 1.232 175.857 174.600 0.042 0.000 0.974 150 S CA 0.232 58.443 58.200 0.019 0.000 0.942 150 S CB -1.029 62.175 63.200 0.007 0.000 0.766 150 S HN 0.517 nan 8.310 nan 0.000 0.536 151 G N 1.416 110.238 108.800 0.037 0.000 2.539 151 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.256 151 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.256 151 G C -0.439 174.502 174.900 0.069 0.000 1.233 151 G CA 0.095 45.227 45.100 0.052 0.000 0.936 151 G HN 0.688 nan 8.290 nan 0.000 0.571 152 E N -0.499 119.756 120.200 0.091 0.000 2.301 152 E HA 0.516 4.865 4.350 -0.000 0.000 0.275 152 E C -0.798 175.921 176.600 0.198 0.000 1.030 152 E CA -0.711 55.758 56.400 0.115 0.000 0.852 152 E CB 0.787 30.569 29.700 0.137 0.000 1.060 152 E HN 0.696 nan 8.360 nan 0.000 0.401 153 W N 4.602 125.882 121.300 -0.034 0.000 3.274 153 W HA 0.429 5.089 4.660 0.000 0.000 0.327 153 W C -1.454 175.102 176.519 0.062 0.000 1.172 153 W CA -0.772 56.577 57.345 0.007 0.000 1.217 153 W CB 1.275 30.723 29.460 -0.019 0.000 1.376 153 W HN 0.464 nan 8.180 nan 0.000 0.507 154 R N 6.168 126.126 120.500 -0.904 0.000 3.124 154 R HA 0.227 4.567 4.340 -0.000 0.000 0.212 154 R C -1.114 174.729 176.300 -0.761 0.000 1.677 154 R CA -0.248 55.433 56.100 -0.697 0.000 1.186 154 R CB 0.072 30.310 30.300 -0.104 0.000 1.571 154 R HN 0.925 nan 8.270 nan 0.000 0.583 155 R N -0.134 119.710 120.500 -1.093 0.000 3.123 155 R HA 0.390 4.730 4.340 -0.000 0.000 0.268 155 R C -1.406 174.753 176.300 -0.234 0.000 0.962 155 R CA -1.014 54.799 56.100 -0.478 0.000 0.826 155 R CB 0.623 30.752 30.300 -0.285 0.000 1.532 155 R HN 0.071 nan 8.270 nan 0.000 0.445 156 E N 0.000 120.187 120.200 -0.022 0.000 2.725 156 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 156 E CA 0.000 56.456 56.400 0.093 0.000 0.976 156 E CB 0.000 29.782 29.700 0.137 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440