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 3he2_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIGITQAEAV LTIELQRPER RNALNSQLVE ELTQAIRKAX XXSARAIVLT DATA SEQUENCE GQGTAFCAGA DLSXXAFAAD YPDRLIELHK AMDASPMPVV GAINGPAIGA DATA SEQUENCE GLQLAMQCDL RVVAPDAFFQ FPTSKYGLAL DNWSIRRLSS LVGHGRARAM DATA SEQUENCE LLSAEKLTAE IALHTGMANR IGTLADAQAW AAEIARLAPL AIQHAKRVLN DATA SEQUENCE DDGAIEEAWP AHKELFDKAW GSQDVIEAQV ARMEKRPPKF QGA 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 0.000 176.288 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 I N -0.945 119.615 120.570 -0.018 0.000 2.934 2 I HA 1.031 5.202 4.170 0.001 0.000 0.306 2 I C -0.080 176.028 176.117 -0.014 0.000 1.110 2 I CA -0.842 60.446 61.300 -0.021 0.000 1.019 2 I CB 2.581 40.567 38.000 -0.023 0.000 1.227 2 I HN 0.669 nan 8.210 nan 0.000 0.434 3 G N 4.260 113.052 108.800 -0.013 0.000 2.416 3 G HA2 0.733 4.694 3.960 0.001 0.000 0.329 3 G HA3 0.733 4.694 3.960 0.001 0.000 0.329 3 G C -1.016 173.882 174.900 -0.004 0.000 1.173 3 G CA -0.726 44.370 45.100 -0.007 0.000 0.929 3 G HN 0.604 nan 8.290 nan 0.000 0.475 4 I N 2.115 122.683 120.570 -0.002 0.000 2.468 4 I HA 0.334 4.504 4.170 0.001 0.000 0.284 4 I C 0.115 176.233 176.117 0.002 0.000 1.038 4 I CA -0.653 60.646 61.300 -0.001 0.000 1.083 4 I CB 2.223 40.221 38.000 -0.003 0.000 1.223 4 I HN 0.607 nan 8.210 nan 0.000 0.443 5 T N 2.144 116.701 114.554 0.005 0.000 2.932 5 T HA 0.609 4.960 4.350 0.001 0.000 0.289 5 T C -0.780 173.924 174.700 0.006 0.000 1.039 5 T CA -0.770 61.334 62.100 0.006 0.000 1.024 5 T CB 2.581 71.454 68.868 0.009 0.000 1.090 5 T HN 0.594 nan 8.240 nan 0.000 0.496 6 Q N 0.336 120.140 119.800 0.006 0.000 2.274 6 Q HA 0.620 4.960 4.340 0.001 0.000 0.268 6 Q C -1.812 174.193 176.000 0.008 0.000 1.015 6 Q CA -0.932 54.875 55.803 0.006 0.000 0.775 6 Q CB 1.741 30.481 28.738 0.003 0.000 1.256 6 Q HN 1.074 nan 8.270 nan 0.000 0.442 7 A N 3.406 126.232 122.820 0.010 0.000 2.323 7 A HA 0.769 5.089 4.320 0.001 0.000 0.305 7 A C 0.387 177.978 177.584 0.011 0.000 1.275 7 A CA 0.738 52.782 52.037 0.011 0.000 0.804 7 A CB 0.442 19.451 19.000 0.015 0.000 1.152 7 A HN 1.224 nan 8.150 nan 0.000 0.487 8 E N 1.071 121.276 120.200 0.009 0.000 3.045 8 E HA -0.112 4.239 4.350 0.001 0.000 0.350 8 E C 1.165 177.768 176.600 0.005 0.000 1.445 8 E CA 1.450 57.855 56.400 0.008 0.000 1.442 8 E CB -1.795 27.912 29.700 0.012 0.000 1.762 8 E HN 2.492 nan 8.360 nan 0.000 0.524 9 A N 0.076 122.899 122.820 0.005 0.000 2.610 9 A HA 0.570 4.890 4.320 0.001 0.000 0.286 9 A C 0.295 177.877 177.584 -0.003 0.000 1.306 9 A CA 0.971 53.008 52.037 -0.000 0.000 0.942 9 A CB -0.064 18.936 19.000 -0.001 0.000 1.112 9 A HN 1.343 nan 8.150 nan 0.000 0.527 10 V N 0.820 120.735 119.914 0.001 0.000 2.376 10 V HA 0.279 4.399 4.120 0.001 0.000 0.287 10 V C -0.642 175.454 176.094 0.003 0.000 1.015 10 V CA -0.515 61.785 62.300 -0.000 0.000 0.834 10 V CB 1.384 33.212 31.823 0.007 0.000 1.001 10 V HN 0.432 nan 8.190 nan 0.000 0.428 11 L N 5.410 126.632 121.223 -0.001 0.000 2.325 11 L HA 0.452 4.792 4.340 0.001 0.000 0.284 11 L C 0.569 177.443 176.870 0.007 0.000 1.089 11 L CA 0.928 55.769 54.840 0.002 0.000 0.836 11 L CB 1.025 43.082 42.059 -0.003 0.000 1.184 11 L HN 0.699 nan 8.230 nan 0.000 0.444 12 T N 6.689 121.250 114.554 0.012 0.000 2.771 12 T HA 0.491 4.841 4.350 0.001 0.000 0.291 12 T C 0.089 174.798 174.700 0.015 0.000 0.954 12 T CA -0.015 62.097 62.100 0.020 0.000 1.045 12 T CB 0.359 69.242 68.868 0.026 0.000 0.917 12 T HN 0.366 nan 8.240 nan 0.000 0.484 13 I N 3.108 123.689 120.570 0.019 0.000 2.354 13 I HA 0.313 4.483 4.170 0.001 0.000 0.286 13 I C 0.384 176.508 176.117 0.012 0.000 1.007 13 I CA -0.595 60.711 61.300 0.010 0.000 1.167 13 I CB 1.328 39.330 38.000 0.004 0.000 1.320 13 I HN 0.576 nan 8.210 nan 0.000 0.458 14 E N 6.696 126.897 120.200 0.001 0.000 2.134 14 E HA 0.346 4.696 4.350 0.001 0.000 0.278 14 E C -1.064 175.514 176.600 -0.038 0.000 0.959 14 E CA -0.969 55.426 56.400 -0.009 0.000 0.783 14 E CB 1.117 30.817 29.700 -0.000 0.000 1.095 14 E HN 0.394 nan 8.360 nan 0.000 0.399 15 L N 4.337 125.514 121.223 -0.077 0.000 2.513 15 L HA -0.001 4.339 4.340 0.001 0.000 0.272 15 L C 0.405 177.231 176.870 -0.073 0.000 1.187 15 L CA 1.136 55.914 54.840 -0.103 0.000 0.895 15 L CB 0.516 42.456 42.059 -0.199 0.000 1.147 15 L HN 0.646 nan 8.230 nan 0.000 0.483 16 Q N 4.112 123.881 119.800 -0.053 0.000 2.656 16 Q HA 0.301 4.642 4.340 0.001 0.000 0.389 16 Q C 0.024 176.004 176.000 -0.033 0.000 0.883 16 Q CA -0.062 55.719 55.803 -0.036 0.000 1.056 16 Q CB 0.596 29.319 28.738 -0.024 0.000 1.391 16 Q HN 0.426 nan 8.270 nan 0.000 0.399 17 R N 1.228 121.703 120.500 -0.041 0.000 2.881 17 R HA 0.190 4.530 4.340 0.001 0.000 0.331 17 R C -1.862 174.418 176.300 -0.034 0.000 1.207 17 R CA -1.648 54.432 56.100 -0.033 0.000 1.265 17 R CB 0.629 30.909 30.300 -0.033 0.000 1.351 17 R HN 0.180 nan 8.270 nan 0.000 0.613 18 P HA -0.236 nan 4.420 nan 0.000 0.218 18 P C 0.853 178.141 177.300 -0.020 0.000 1.148 18 P CA 1.249 64.333 63.100 -0.027 0.000 0.822 18 P CB 0.214 31.902 31.700 -0.019 0.000 0.784 19 E N 0.872 121.062 120.200 -0.016 0.000 2.147 19 E HA -0.213 4.137 4.350 0.001 0.000 0.199 19 E C 1.114 177.706 176.600 -0.014 0.000 1.005 19 E CA 1.268 57.660 56.400 -0.013 0.000 0.810 19 E CB -0.740 28.953 29.700 -0.012 0.000 0.736 19 E HN 0.241 nan 8.360 nan 0.000 0.460 20 R N 0.481 120.969 120.500 -0.019 0.000 2.586 20 R HA 0.203 4.543 4.340 0.001 0.000 0.336 20 R C -0.094 176.193 176.300 -0.022 0.000 1.060 20 R CA -0.402 55.686 56.100 -0.019 0.000 1.079 20 R CB 0.127 30.414 30.300 -0.022 0.000 1.317 20 R HN 0.057 nan 8.270 nan 0.000 0.568 21 R N 1.421 121.906 120.500 -0.025 0.000 3.416 21 R HA -0.194 4.147 4.340 0.001 0.000 0.263 21 R C -0.272 175.995 176.300 -0.055 0.000 1.053 21 R CA 0.445 56.525 56.100 -0.034 0.000 0.705 21 R CB -2.526 27.760 30.300 -0.024 0.000 1.124 21 R HN 0.430 nan 8.270 nan 0.000 0.444 22 N N -3.006 115.657 118.700 -0.062 0.000 2.693 22 N HA -0.231 4.510 4.740 0.001 0.000 0.249 22 N C 0.256 175.722 175.510 -0.074 0.000 1.119 22 N CA 1.385 54.381 53.050 -0.090 0.000 0.717 22 N CB -1.057 37.337 38.487 -0.156 0.000 1.071 22 N HN 0.708 nan 8.380 nan 0.000 0.555 23 A N 0.263 123.060 122.820 -0.039 0.000 2.531 23 A HA 0.315 4.636 4.320 0.001 0.000 0.236 23 A C 0.910 178.496 177.584 0.004 0.000 1.062 23 A CA -0.033 51.997 52.037 -0.012 0.000 0.760 23 A CB 0.319 19.312 19.000 -0.013 0.000 0.995 23 A HN 0.327 nan 8.150 nan 0.000 0.501 24 L N 2.799 124.055 121.223 0.054 0.000 2.367 24 L HA 0.245 4.585 4.340 0.001 0.000 0.275 24 L C 0.360 177.285 176.870 0.091 0.000 1.129 24 L CA -0.477 54.435 54.840 0.121 0.000 0.839 24 L CB 0.183 42.401 42.059 0.264 0.000 1.133 24 L HN 0.990 nan 8.230 nan 0.000 0.453 25 N N 0.277 119.040 118.700 0.105 0.000 2.701 25 N HA 0.279 5.019 4.740 0.001 0.000 0.290 25 N C 0.193 175.832 175.510 0.214 0.000 1.338 25 N CA -0.911 52.182 53.050 0.072 0.000 0.799 25 N CB 0.945 39.433 38.487 0.002 0.000 1.491 25 N HN 0.273 nan 8.380 nan 0.000 0.540 26 S N -0.720 115.104 115.700 0.207 0.000 2.382 26 S HA -0.185 4.285 4.470 0.001 0.000 0.228 26 S C 1.433 176.093 174.600 0.099 0.000 1.027 26 S CA 1.154 59.475 58.200 0.202 0.000 0.991 26 S CB -0.379 62.911 63.200 0.149 0.000 0.823 26 S HN 0.670 nan 8.310 nan 0.000 0.469 27 Q N 0.357 120.196 119.800 0.065 0.000 2.016 27 Q HA -0.124 4.217 4.340 0.001 0.000 0.200 27 Q C 2.266 178.283 176.000 0.028 0.000 0.978 27 Q CA 1.215 57.039 55.803 0.035 0.000 0.833 27 Q CB -0.266 28.485 28.738 0.021 0.000 0.895 27 Q HN 0.409 nan 8.270 nan 0.000 0.427 28 L N 0.467 121.709 121.223 0.033 0.000 2.013 28 L HA -0.178 4.162 4.340 0.001 0.000 0.212 28 L C 2.254 179.135 176.870 0.018 0.000 1.073 28 L CA 1.626 56.477 54.840 0.018 0.000 0.753 28 L CB -0.922 41.147 42.059 0.016 0.000 0.890 28 L HN 0.104 nan 8.230 nan 0.000 0.432 29 V N -0.358 119.584 119.914 0.045 0.000 2.343 29 V HA -0.282 3.838 4.120 0.001 0.000 0.247 29 V C 2.649 178.740 176.094 -0.005 0.000 1.051 29 V CA 2.059 64.372 62.300 0.022 0.000 1.036 29 V CB -0.595 31.245 31.823 0.028 0.000 0.654 29 V HN 0.543 nan 8.190 nan 0.000 0.451 30 E N -0.411 119.791 120.200 0.004 0.000 2.152 30 E HA -0.202 4.148 4.350 0.001 0.000 0.192 30 E C 2.209 178.803 176.600 -0.010 0.000 0.983 30 E CA 0.968 57.363 56.400 -0.007 0.000 0.818 30 E CB 0.070 29.770 29.700 -0.001 0.000 0.758 30 E HN 0.693 nan 8.360 nan 0.000 0.467 31 E N 0.362 120.558 120.200 -0.007 0.000 2.106 31 E HA -0.152 4.199 4.350 0.001 0.000 0.192 31 E C 2.217 178.806 176.600 -0.018 0.000 0.984 31 E CA 0.495 56.889 56.400 -0.011 0.000 0.806 31 E CB 0.056 29.750 29.700 -0.009 0.000 0.750 31 E HN 0.212 nan 8.360 nan 0.000 0.458 32 L N 0.711 121.921 121.223 -0.022 0.000 1.989 32 L HA -0.234 4.106 4.340 0.001 0.000 0.211 32 L C 2.556 179.404 176.870 -0.036 0.000 1.071 32 L CA 1.552 56.374 54.840 -0.031 0.000 0.749 32 L CB -0.558 41.478 42.059 -0.038 0.000 0.890 32 L HN 0.195 nan 8.230 nan 0.000 0.431 33 T N -1.184 113.347 114.554 -0.039 0.000 2.624 33 T HA -0.276 4.074 4.350 0.001 0.000 0.268 33 T C 1.856 176.536 174.700 -0.033 0.000 1.041 33 T CA 1.380 63.455 62.100 -0.042 0.000 1.159 33 T CB -0.247 68.597 68.868 -0.041 0.000 0.863 33 T HN 0.294 nan 8.240 nan 0.000 0.434 34 Q N 0.601 120.386 119.800 -0.025 0.000 2.124 34 Q HA 0.036 4.377 4.340 0.001 0.000 0.202 34 Q C 2.698 178.686 176.000 -0.020 0.000 0.977 34 Q CA 1.569 57.360 55.803 -0.021 0.000 0.850 34 Q CB -0.742 27.986 28.738 -0.016 0.000 0.901 34 Q HN 0.618 nan 8.270 nan 0.000 0.429 35 A N 0.732 123.540 122.820 -0.020 0.000 1.930 35 A HA -0.115 4.206 4.320 0.001 0.000 0.217 35 A C 2.078 179.651 177.584 -0.019 0.000 1.175 35 A CA 0.859 52.886 52.037 -0.017 0.000 0.627 35 A CB -0.352 18.638 19.000 -0.016 0.000 0.815 35 A HN 0.231 nan 8.150 nan 0.000 0.443 36 I N -0.305 120.250 120.570 -0.025 0.000 2.202 36 I HA -0.193 3.978 4.170 0.001 0.000 0.242 36 I C 2.614 178.716 176.117 -0.026 0.000 1.091 36 I CA 1.340 62.623 61.300 -0.028 0.000 1.368 36 I CB -1.139 36.838 38.000 -0.039 0.000 1.058 36 I HN 0.370 nan 8.210 nan 0.000 0.410 37 R N 1.151 121.635 120.500 -0.027 0.000 2.083 37 R HA -0.183 4.157 4.340 0.001 0.000 0.237 37 R C 2.176 178.465 176.300 -0.019 0.000 1.137 37 R CA 2.096 58.182 56.100 -0.024 0.000 0.951 37 R CB -0.569 29.716 30.300 -0.024 0.000 0.851 37 R HN 0.377 nan 8.270 nan 0.000 0.434 38 K N 0.814 121.204 120.400 -0.017 0.000 2.505 38 K HA 0.298 4.618 4.320 0.001 0.000 0.192 38 K C 0.702 177.295 176.600 -0.012 0.000 1.025 38 K CA 0.826 57.105 56.287 -0.013 0.000 1.086 38 K CB -0.188 32.305 32.500 -0.012 0.000 0.840 38 K HN 0.369 nan 8.250 nan 0.000 0.514 44 A N 2.070 124.886 122.820 -0.007 0.000 2.351 44 A HA 0.720 5.040 4.320 0.001 0.000 0.257 44 A C 0.766 178.342 177.584 -0.013 0.000 1.087 44 A CA -0.251 51.781 52.037 -0.009 0.000 0.798 44 A CB 0.360 19.355 19.000 -0.009 0.000 1.033 44 A HN 0.498 nan 8.150 nan 0.000 0.488 45 R N 0.038 120.528 120.500 -0.016 0.000 2.476 45 R HA 0.402 4.743 4.340 0.001 0.000 0.276 45 R C -0.144 176.135 176.300 -0.035 0.000 0.941 45 R CA 0.832 56.919 56.100 -0.022 0.000 1.088 45 R CB 0.407 30.696 30.300 -0.019 0.000 1.216 45 R HN 0.797 nan 8.270 nan 0.000 0.533 46 A N 0.988 123.787 122.820 -0.036 0.000 2.549 46 A HA 0.691 5.011 4.320 0.001 0.000 0.297 46 A C -0.945 176.617 177.584 -0.037 0.000 1.061 46 A CA -0.610 51.395 52.037 -0.052 0.000 0.690 46 A CB 1.498 20.453 19.000 -0.074 0.000 1.287 46 A HN 0.076 nan 8.150 nan 0.000 0.402 47 I N 1.352 121.899 120.570 -0.039 0.000 2.493 47 I HA 0.525 4.696 4.170 0.001 0.000 0.298 47 I C -0.776 175.335 176.117 -0.011 0.000 0.998 47 I CA -1.077 60.212 61.300 -0.019 0.000 1.137 47 I CB 2.133 40.123 38.000 -0.016 0.000 1.310 47 I HN 0.329 nan 8.210 nan 0.000 0.445 48 V N 6.388 126.309 119.914 0.011 0.000 2.409 48 V HA 0.403 4.524 4.120 0.001 0.000 0.291 48 V C -0.548 175.581 176.094 0.059 0.000 1.020 48 V CA -0.629 61.692 62.300 0.035 0.000 0.848 48 V CB 1.852 33.701 31.823 0.043 0.000 0.990 48 V HN 0.403 nan 8.190 nan 0.000 0.430 49 L N 4.962 126.244 121.223 0.097 0.000 2.333 49 L HA 0.901 5.241 4.340 0.001 0.000 0.280 49 L C -0.241 176.793 176.870 0.274 0.000 1.004 49 L CA 0.737 55.667 54.840 0.150 0.000 0.820 49 L CB 1.958 44.115 42.059 0.163 0.000 1.247 49 L HN 0.780 nan 8.230 nan 0.000 0.416 50 T N 2.465 117.156 114.554 0.228 0.000 2.792 50 T HA 0.796 5.146 4.350 0.001 0.000 0.303 50 T C -0.872 173.877 174.700 0.081 0.000 1.310 50 T CA -0.166 62.099 62.100 0.274 0.000 1.007 50 T CB 1.438 70.405 68.868 0.165 0.000 1.335 50 T HN 0.855 nan 8.240 nan 0.000 0.504 51 G N 1.086 109.938 108.800 0.087 0.000 2.452 51 G HA2 0.560 4.520 3.960 0.001 0.000 0.324 51 G HA3 0.560 4.520 3.960 0.001 0.000 0.324 51 G C -0.939 173.958 174.900 -0.005 0.000 1.214 51 G CA -0.417 44.650 45.100 -0.056 0.000 0.947 51 G HN 0.766 nan 8.290 nan 0.000 0.478 52 Q N 0.887 120.670 119.800 -0.028 0.000 2.332 52 Q HA 0.484 4.824 4.340 0.001 0.000 0.263 52 Q C 0.986 176.978 176.000 -0.014 0.000 0.979 52 Q CA 1.144 56.939 55.803 -0.013 0.000 0.885 52 Q CB 0.624 29.351 28.738 -0.018 0.000 1.218 52 Q HN 1.349 nan 8.270 nan 0.000 0.405 53 G N 1.628 110.426 108.800 -0.003 0.000 2.499 53 G HA2 -0.330 3.631 3.960 0.001 0.000 0.232 53 G HA3 -0.330 3.631 3.960 0.001 0.000 0.232 53 G C 0.478 175.377 174.900 -0.002 0.000 1.251 53 G CA 0.137 45.235 45.100 -0.004 0.000 0.917 53 G HN 0.813 nan 8.290 nan 0.000 0.580 54 T N -1.052 113.498 114.554 -0.007 0.000 3.054 54 T HA 0.616 4.966 4.350 0.001 0.000 0.259 54 T C 1.120 175.806 174.700 -0.023 0.000 1.092 54 T CA 1.862 63.956 62.100 -0.009 0.000 1.121 54 T CB 0.106 68.972 68.868 -0.004 0.000 0.912 54 T HN 2.100 nan 8.240 nan 0.000 0.489 55 A N 0.282 123.084 122.820 -0.029 0.000 2.325 55 A HA 0.708 5.029 4.320 0.001 0.000 0.333 55 A C 0.404 177.986 177.584 -0.003 0.000 1.155 55 A CA -0.892 51.118 52.037 -0.044 0.000 0.814 55 A CB 0.719 19.683 19.000 -0.059 0.000 1.206 55 A HN 0.207 nan 8.150 nan 0.000 0.482 56 F N 1.687 121.557 119.950 -0.133 0.000 2.053 56 F HA 0.173 4.700 4.527 0.000 0.000 0.292 56 F C 0.802 176.563 175.800 -0.065 0.000 1.125 56 F CA 1.189 59.131 58.000 -0.096 0.000 1.193 56 F CB 0.077 39.005 39.000 -0.121 0.000 0.996 56 F HN 0.656 nan 8.300 nan 0.000 0.470 57 C N 0.580 119.830 119.300 -0.084 0.000 3.018 57 C HA 0.635 5.096 4.460 0.001 0.000 0.413 57 C C 0.737 175.715 174.990 -0.020 0.000 1.015 57 C CA -0.448 58.486 59.018 -0.140 0.000 1.233 57 C CB 0.016 27.622 27.740 -0.225 0.000 1.630 57 C HN 0.659 nan 8.230 nan 0.000 0.532 58 A N 3.439 126.243 122.820 -0.027 0.000 2.238 58 A HA 0.652 4.973 4.320 0.001 0.000 0.208 58 A C 1.302 178.916 177.584 0.050 0.000 1.177 58 A CA 1.372 53.408 52.037 -0.001 0.000 0.804 58 A CB -0.432 18.566 19.000 -0.004 0.000 0.823 58 A HN 2.443 nan 8.150 nan 0.000 0.482 59 G N -2.021 106.819 108.800 0.068 0.000 2.291 59 G HA2 0.513 4.473 3.960 0.001 0.000 0.249 59 G HA3 0.513 4.473 3.960 0.001 0.000 0.249 59 G C -0.488 174.477 174.900 0.108 0.000 1.340 59 G CA -0.187 44.982 45.100 0.115 0.000 1.017 59 G HN 1.229 nan 8.290 nan 0.000 0.470 60 A N -0.682 122.197 122.820 0.099 0.000 2.306 60 A HA 0.765 5.086 4.320 0.001 0.000 0.330 60 A C 0.401 177.948 177.584 -0.062 0.000 1.146 60 A CA 0.918 52.972 52.037 0.028 0.000 0.827 60 A CB 1.570 20.584 19.000 0.023 0.000 1.178 60 A HN 0.920 nan 8.150 nan 0.000 0.490 61 D N 0.150 120.474 120.400 -0.128 0.000 2.733 61 D HA 0.309 4.949 4.640 0.001 0.000 0.262 61 D C -0.638 175.566 176.300 -0.160 0.000 1.497 61 D CA 0.342 54.274 54.000 -0.113 0.000 1.101 61 D CB -0.236 40.516 40.800 -0.080 0.000 1.014 61 D HN 0.447 nan 8.370 nan 0.000 0.319 62 L N 0.501 121.605 121.223 -0.198 0.000 3.092 62 L HA -0.101 4.239 4.340 0.001 0.000 0.617 62 L C -0.797 176.017 176.870 -0.093 0.000 1.006 62 L CA 0.659 55.396 54.840 -0.172 0.000 1.302 62 L CB -1.799 40.126 42.059 -0.224 0.000 1.573 62 L HN 0.302 nan 8.230 nan 0.000 0.771 67 F N 1.114 121.080 119.950 0.025 0.000 2.560 67 F HA 0.661 5.188 4.527 0.001 0.000 0.338 67 F C 1.235 177.066 175.800 0.053 0.000 1.201 67 F CA 0.598 58.618 58.000 0.033 0.000 1.291 67 F CB -0.835 38.185 39.000 0.033 0.000 1.627 67 F HN 1.228 nan 8.300 nan 0.000 0.588 68 A N 1.313 124.156 122.820 0.039 0.000 1.854 68 A HA 0.219 4.540 4.320 0.001 0.000 0.214 68 A C 2.622 180.258 177.584 0.086 0.000 1.192 68 A CA 1.653 53.717 52.037 0.046 0.000 0.611 68 A CB -1.165 17.835 19.000 -0.000 0.000 0.832 68 A HN 1.657 nan 8.150 nan 0.000 0.442 69 A N -0.542 122.313 122.820 0.058 0.000 2.084 69 A HA 0.020 4.340 4.320 0.001 0.000 0.221 69 A C 1.701 179.323 177.584 0.064 0.000 1.161 69 A CA 2.155 54.226 52.037 0.057 0.000 0.653 69 A CB -1.435 17.585 19.000 0.033 0.000 0.802 69 A HN 0.743 nan 8.150 nan 0.000 0.457 70 D N -2.362 118.078 120.400 0.068 0.000 2.319 70 D HA 0.172 4.812 4.640 0.001 0.000 0.230 70 D C 1.360 177.707 176.300 0.078 0.000 1.094 70 D CA 0.563 54.595 54.000 0.053 0.000 0.856 70 D CB -0.610 40.211 40.800 0.036 0.000 0.915 70 D HN 0.700 nan 8.370 nan 0.000 0.517 71 Y N 0.848 121.144 120.300 -0.006 0.000 2.176 71 Y HA 0.062 4.612 4.550 0.000 0.000 0.291 71 Y C -0.611 175.286 175.900 -0.005 0.000 1.122 71 Y CA 1.451 59.551 58.100 -0.000 0.000 1.128 71 Y CB -0.511 37.953 38.460 0.007 0.000 1.005 71 Y HN 0.136 nan 8.280 nan 0.000 0.509 72 P HA -0.148 nan 4.420 nan 0.000 0.216 72 P C 0.896 178.082 177.300 -0.190 0.000 1.153 72 P CA 2.361 65.359 63.100 -0.171 0.000 0.858 72 P CB 0.032 31.707 31.700 -0.043 0.000 0.789 73 D N -1.713 118.616 120.400 -0.118 0.000 2.149 73 D HA -0.099 4.542 4.640 0.001 0.000 0.201 73 D C 2.406 178.637 176.300 -0.116 0.000 0.972 73 D CA 1.436 55.376 54.000 -0.100 0.000 0.835 73 D CB -0.557 40.207 40.800 -0.060 0.000 0.966 73 D HN 0.008 nan 8.370 nan 0.000 0.476 74 R N 0.438 120.857 120.500 -0.135 0.000 2.081 74 R HA -0.038 4.302 4.340 0.001 0.000 0.235 74 R C 2.106 178.301 176.300 -0.175 0.000 1.131 74 R CA 1.290 57.312 56.100 -0.130 0.000 0.960 74 R CB -1.462 28.781 30.300 -0.094 0.000 0.856 74 R HN 0.207 nan 8.270 nan 0.000 0.436 75 L N 0.296 121.332 121.223 -0.312 0.000 2.156 75 L HA 0.147 4.487 4.340 0.001 0.000 0.208 75 L C 2.372 179.189 176.870 -0.090 0.000 1.095 75 L CA 1.270 55.962 54.840 -0.246 0.000 0.770 75 L CB -0.301 41.485 42.059 -0.455 0.000 0.914 75 L HN 0.433 nan 8.230 nan 0.000 0.439 76 I N -0.117 120.370 120.570 -0.137 0.000 2.226 76 I HA -0.292 3.878 4.170 0.001 0.000 0.245 76 I C 2.756 178.834 176.117 -0.064 0.000 1.100 76 I CA 1.616 62.851 61.300 -0.109 0.000 1.374 76 I CB -0.502 37.426 38.000 -0.120 0.000 1.057 76 I HN 0.447 nan 8.210 nan 0.000 0.413 77 E N 0.528 120.687 120.200 -0.068 0.000 2.152 77 E HA -0.204 4.146 4.350 0.001 0.000 0.192 77 E C 1.974 178.543 176.600 -0.053 0.000 0.983 77 E CA 1.206 57.571 56.400 -0.058 0.000 0.818 77 E CB -0.858 28.808 29.700 -0.056 0.000 0.758 77 E HN 0.428 nan 8.360 nan 0.000 0.467 78 L N 0.469 121.661 121.223 -0.052 0.000 2.017 78 L HA -0.160 4.180 4.340 0.001 0.000 0.208 78 L C 2.410 179.202 176.870 -0.129 0.000 1.073 78 L CA 2.415 57.207 54.840 -0.081 0.000 0.745 78 L CB -0.676 41.333 42.059 -0.083 0.000 0.894 78 L HN 0.507 nan 8.230 nan 0.000 0.432 79 H N -0.114 118.873 119.070 -0.137 0.000 2.353 79 H HA -0.188 4.369 4.556 0.001 0.000 0.300 79 H C 2.194 177.408 175.328 -0.190 0.000 1.090 79 H CA 1.856 57.787 56.048 -0.195 0.000 1.327 79 H CB 0.083 29.667 29.762 -0.298 0.000 1.383 79 H HN 0.419 nan 8.280 nan 0.000 0.508 80 K N 0.870 121.239 120.400 -0.051 0.000 2.032 80 K HA -0.135 4.186 4.320 0.001 0.000 0.209 80 K C 2.378 178.937 176.600 -0.068 0.000 1.048 80 K CA 1.200 57.443 56.287 -0.073 0.000 0.927 80 K CB -0.035 32.427 32.500 -0.064 0.000 0.712 80 K HN 0.171 nan 8.250 nan 0.000 0.441 81 A N 1.047 123.827 122.820 -0.067 0.000 1.902 81 A HA -0.158 4.162 4.320 0.001 0.000 0.217 81 A C 2.127 179.671 177.584 -0.066 0.000 1.181 81 A CA 1.720 53.721 52.037 -0.061 0.000 0.623 81 A CB -0.435 18.530 19.000 -0.058 0.000 0.818 81 A HN 0.347 nan 8.150 nan 0.000 0.443 82 M N -0.877 118.669 119.600 -0.090 0.000 2.132 82 M HA -0.138 4.342 4.480 0.001 0.000 0.263 82 M C 1.967 178.231 176.300 -0.061 0.000 1.065 82 M CA 1.997 57.247 55.300 -0.083 0.000 1.122 82 M CB -0.539 31.988 32.600 -0.122 0.000 1.365 82 M HN 0.559 nan 8.290 nan 0.000 0.411 83 D N 0.478 120.835 120.400 -0.072 0.000 2.149 83 D HA -0.136 4.504 4.640 0.001 0.000 0.198 83 D C 1.661 177.938 176.300 -0.037 0.000 0.990 83 D CA 1.642 55.611 54.000 -0.052 0.000 0.839 83 D CB 0.167 40.918 40.800 -0.081 0.000 0.948 83 D HN 0.314 nan 8.370 nan 0.000 0.460 84 A N -0.471 122.324 122.820 -0.042 0.000 2.238 84 A HA 0.195 4.515 4.320 0.001 0.000 0.210 84 A C 1.190 178.758 177.584 -0.028 0.000 1.179 84 A CA 0.066 52.084 52.037 -0.033 0.000 0.827 84 A CB -0.151 18.829 19.000 -0.034 0.000 0.856 84 A HN 0.202 nan 8.150 nan 0.000 0.488 85 S N 1.182 116.863 115.700 -0.031 0.000 2.533 85 S HA 0.250 4.720 4.470 0.001 0.000 0.282 85 S C -1.001 173.586 174.600 -0.022 0.000 1.304 85 S CA -0.995 57.189 58.200 -0.027 0.000 1.063 85 S CB 0.750 63.932 63.200 -0.031 0.000 0.881 85 S HN 0.315 nan 8.310 nan 0.000 0.493 86 P HA -0.022 nan 4.420 nan 0.000 0.230 86 P C 0.042 177.330 177.300 -0.020 0.000 1.158 86 P CA 0.654 63.746 63.100 -0.014 0.000 0.769 86 P CB 0.092 31.786 31.700 -0.010 0.000 0.807 87 M N 1.634 121.219 119.600 -0.025 0.000 2.216 87 M HA 0.294 4.775 4.480 0.001 0.000 0.356 87 M C -2.349 173.926 176.300 -0.042 0.000 1.205 87 M CA -2.076 53.204 55.300 -0.033 0.000 1.122 87 M CB 0.389 32.970 32.600 -0.031 0.000 1.571 87 M HN -0.215 nan 8.290 nan 0.000 0.464 88 P HA 0.190 nan 4.420 nan 0.000 0.271 88 P C -0.694 176.558 177.300 -0.080 0.000 1.220 88 P CA -0.250 62.801 63.100 -0.081 0.000 0.768 88 P CB 0.479 32.103 31.700 -0.127 0.000 0.848 89 V N 5.036 124.913 119.914 -0.062 0.000 2.328 89 V HA 0.139 4.260 4.120 0.001 0.000 0.278 89 V C 0.399 176.463 176.094 -0.051 0.000 1.021 89 V CA -0.692 61.584 62.300 -0.041 0.000 0.838 89 V CB 1.608 33.424 31.823 -0.011 0.000 0.999 89 V HN 0.256 nan 8.190 nan 0.000 0.447 90 V N 4.502 124.380 119.914 -0.059 0.000 2.368 90 V HA 0.440 4.561 4.120 0.001 0.000 0.266 90 V C 1.077 177.184 176.094 0.021 0.000 1.045 90 V CA -0.287 61.982 62.300 -0.051 0.000 0.899 90 V CB 1.238 33.019 31.823 -0.070 0.000 1.006 90 V HN 0.926 nan 8.190 nan 0.000 0.470 91 G N 4.008 112.822 108.800 0.023 0.000 2.372 91 G HA2 0.474 4.434 3.960 0.001 0.000 0.286 91 G HA3 0.474 4.434 3.960 0.001 0.000 0.286 91 G C 0.281 175.179 174.900 -0.003 0.000 1.153 91 G CA -0.020 45.083 45.100 0.004 0.000 0.985 91 G HN 1.055 nan 8.290 nan 0.000 0.429 92 A N 4.628 127.479 122.820 0.051 0.000 2.650 92 A HA 0.464 4.784 4.320 0.001 0.000 0.320 92 A C 0.347 177.938 177.584 0.011 0.000 1.466 92 A CA -0.597 51.472 52.037 0.055 0.000 1.099 92 A CB -0.074 18.983 19.000 0.096 0.000 1.136 92 A HN 0.568 nan 8.150 nan 0.000 0.532 93 I N 4.150 124.638 120.570 -0.137 0.000 2.293 93 I HA -0.003 4.167 4.170 0.001 0.000 0.299 93 I C 1.123 177.184 176.117 -0.094 0.000 1.153 93 I CA -0.164 60.948 61.300 -0.313 0.000 1.302 93 I CB -0.725 37.017 38.000 -0.430 0.000 1.460 93 I HN 0.776 nan 8.210 nan 0.000 0.552 94 N N 3.777 122.508 118.700 0.053 0.000 2.457 94 N HA -0.019 4.722 4.740 0.001 0.000 0.180 94 N C 0.690 176.193 175.510 -0.012 0.000 1.050 94 N CA 0.444 53.516 53.050 0.036 0.000 0.906 94 N CB 0.911 39.444 38.487 0.076 0.000 0.968 94 N HN 0.538 nan 8.380 nan 0.000 0.445 95 G N -0.213 108.561 108.800 -0.043 0.000 2.650 95 G HA2 0.414 4.374 3.960 0.001 0.000 0.310 95 G HA3 0.414 4.374 3.960 0.001 0.000 0.310 95 G C -3.221 171.519 174.900 -0.267 0.000 1.270 95 G CA -0.911 44.115 45.100 -0.124 0.000 0.810 95 G HN -0.096 nan 8.290 nan 0.000 0.493 96 P HA 0.393 nan 4.420 nan 0.000 0.267 96 P C -0.574 176.466 177.300 -0.434 0.000 1.200 96 P CA 0.406 63.050 63.100 -0.759 0.000 0.772 96 P CB 1.099 32.224 31.700 -0.958 0.000 0.855 97 A N 3.861 126.382 122.820 -0.499 0.000 2.466 97 A HA 0.597 4.917 4.320 0.001 0.000 0.291 97 A C -0.644 176.866 177.584 -0.123 0.000 1.234 97 A CA -0.455 51.493 52.037 -0.148 0.000 0.752 97 A CB 0.045 18.984 19.000 -0.103 0.000 1.153 97 A HN 0.405 nan 8.150 nan 0.000 0.458 98 I N 2.332 122.880 120.570 -0.036 0.000 2.465 98 I HA 0.627 4.797 4.170 0.001 0.000 0.291 98 I C 1.132 177.324 176.117 0.125 0.000 1.014 98 I CA 0.058 61.376 61.300 0.029 0.000 1.093 98 I CB 1.885 39.927 38.000 0.070 0.000 1.267 98 I HN 0.990 nan 8.210 nan 0.000 0.431 99 G N 4.366 113.273 108.800 0.178 0.000 2.591 99 G HA2 -0.376 3.585 3.960 0.001 0.000 0.298 99 G HA3 -0.376 3.585 3.960 0.001 0.000 0.298 99 G C 1.020 176.186 174.900 0.444 0.000 1.195 99 G CA 0.667 46.019 45.100 0.420 0.000 0.989 99 G HN 0.927 nan 8.290 nan 0.000 0.551 100 A N -0.054 122.997 122.820 0.384 0.000 2.024 100 A HA 0.231 4.551 4.320 0.001 0.000 0.220 100 A C 2.885 180.672 177.584 0.337 0.000 1.164 100 A CA 2.656 54.919 52.037 0.378 0.000 0.643 100 A CB -1.089 18.119 19.000 0.347 0.000 0.806 100 A HN 2.152 nan 8.150 nan 0.000 0.451 101 G N -0.336 108.619 108.800 0.258 0.000 2.408 101 G HA2 -0.091 3.870 3.960 0.001 0.000 0.217 101 G HA3 -0.091 3.870 3.960 0.001 0.000 0.217 101 G C 1.423 176.511 174.900 0.314 0.000 1.150 101 G CA 1.103 46.353 45.100 0.251 0.000 0.776 101 G HN 0.484 nan 8.290 nan 0.000 0.542 102 L N 0.526 121.865 121.223 0.193 0.000 2.056 102 L HA 0.027 4.367 4.340 0.001 0.000 0.207 102 L C 2.788 179.828 176.870 0.284 0.000 1.078 102 L CA 1.736 56.636 54.840 0.100 0.000 0.749 102 L CB -0.870 40.954 42.059 -0.392 0.000 0.901 102 L HN 0.309 nan 8.230 nan 0.000 0.433 103 Q N -0.909 119.173 119.800 0.471 0.000 2.045 103 Q HA -0.265 4.076 4.340 0.001 0.000 0.206 103 Q C 2.225 178.621 176.000 0.660 0.000 0.991 103 Q CA 2.042 58.238 55.803 0.655 0.000 0.851 103 Q CB -0.502 28.594 28.738 0.596 0.000 0.911 103 Q HN 0.476 nan 8.270 nan 0.000 0.418 104 L N 0.662 122.193 121.223 0.512 0.000 2.046 104 L HA -0.136 4.205 4.340 0.001 0.000 0.208 104 L C 2.189 179.285 176.870 0.377 0.000 1.077 104 L CA 2.080 57.142 54.840 0.371 0.000 0.747 104 L CB -0.815 41.422 42.059 0.297 0.000 0.896 104 L HN 0.143 nan 8.230 nan 0.000 0.432 105 A N -0.743 122.315 122.820 0.395 0.000 1.908 105 A HA -0.256 4.064 4.320 0.001 0.000 0.218 105 A C 2.289 179.982 177.584 0.181 0.000 1.181 105 A CA 2.277 54.416 52.037 0.170 0.000 0.627 105 A CB -0.591 18.463 19.000 0.090 0.000 0.818 105 A HN 0.551 nan 8.150 nan 0.000 0.445 106 M N -1.654 118.111 119.600 0.275 0.000 2.394 106 M HA -0.101 4.379 4.480 0.001 0.000 0.264 106 M C 2.211 178.768 176.300 0.427 0.000 1.073 106 M CA 1.379 56.839 55.300 0.268 0.000 1.111 106 M CB -0.053 32.677 32.600 0.216 0.000 1.401 106 M HN 0.485 nan 8.290 nan 0.000 0.448 107 Q N 0.038 120.130 119.800 0.487 0.000 2.432 107 Q HA 0.037 4.378 4.340 0.001 0.000 0.205 107 Q C 0.161 176.256 176.000 0.159 0.000 0.945 107 Q CA 0.441 56.451 55.803 0.344 0.000 0.924 107 Q CB -0.051 28.749 28.738 0.104 0.000 1.016 107 Q HN 0.454 nan 8.270 nan 0.000 0.503 108 C N 1.366 120.749 119.300 0.138 0.000 2.703 108 C HA 0.006 4.467 4.460 0.001 0.000 0.411 108 C C 1.463 176.492 174.990 0.065 0.000 1.290 108 C CA -0.428 58.636 59.018 0.076 0.000 2.054 108 C CB 0.241 28.016 27.740 0.060 0.000 2.732 108 C HN 0.542 nan 8.230 nan 0.000 0.650 109 D N 0.204 120.615 120.400 0.019 0.000 2.213 109 D HA 0.115 4.755 4.640 0.001 0.000 0.205 109 D C 0.243 176.534 176.300 -0.014 0.000 0.961 109 D CA 1.280 55.280 54.000 0.001 0.000 0.853 109 D CB 0.270 41.048 40.800 -0.037 0.000 0.967 109 D HN 0.447 nan 8.370 nan 0.000 0.496 110 L N -0.726 120.478 121.223 -0.032 0.000 2.479 110 L HA 0.500 4.840 4.340 0.001 0.000 0.255 110 L C -0.683 176.218 176.870 0.052 0.000 1.026 110 L CA -0.853 53.984 54.840 -0.004 0.000 0.842 110 L CB 2.619 44.570 42.059 -0.181 0.000 1.444 110 L HN -0.396 nan 8.230 nan 0.000 0.409 111 R N 0.444 121.027 120.500 0.139 0.000 2.533 111 R HA 0.655 4.996 4.340 0.001 0.000 0.288 111 R C -1.716 174.692 176.300 0.181 0.000 1.039 111 R CA -0.588 55.582 56.100 0.116 0.000 0.909 111 R CB 2.621 32.959 30.300 0.063 0.000 1.195 111 R HN 0.236 nan 8.270 nan 0.000 0.438 112 V N 3.985 123.995 119.914 0.160 0.000 2.417 112 V HA 0.485 4.606 4.120 0.001 0.000 0.291 112 V C -0.410 175.733 176.094 0.082 0.000 1.024 112 V CA -0.732 61.651 62.300 0.138 0.000 0.861 112 V CB 1.860 33.784 31.823 0.168 0.000 0.985 112 V HN 0.437 nan 8.190 nan 0.000 0.436 113 V N 3.791 123.752 119.914 0.078 0.000 2.540 113 V HA 0.739 4.860 4.120 0.001 0.000 0.302 113 V C 0.508 176.626 176.094 0.039 0.000 1.035 113 V CA -0.761 61.581 62.300 0.069 0.000 0.873 113 V CB 1.827 33.757 31.823 0.178 0.000 0.992 113 V HN 0.989 nan 8.190 nan 0.000 0.428 114 A N 6.384 129.206 122.820 0.003 0.000 2.425 114 A HA 0.515 4.835 4.320 0.001 0.000 0.242 114 A C -1.212 176.381 177.584 0.014 0.000 1.077 114 A CA -0.922 51.119 52.037 0.005 0.000 0.781 114 A CB -0.036 18.959 19.000 -0.008 0.000 1.020 114 A HN 0.700 nan 8.150 nan 0.000 0.494 115 P HA -0.118 nan 4.420 nan 0.000 0.218 115 P C 0.380 177.703 177.300 0.038 0.000 1.148 115 P CA 1.685 64.803 63.100 0.031 0.000 0.822 115 P CB 0.211 31.925 31.700 0.024 0.000 0.784 116 D N -1.608 118.809 120.400 0.029 0.000 2.402 116 D HA 0.268 4.908 4.640 0.001 0.000 0.216 116 D C 0.280 176.607 176.300 0.045 0.000 1.128 116 D CA -0.381 53.647 54.000 0.047 0.000 0.833 116 D CB -0.210 40.617 40.800 0.045 0.000 0.971 116 D HN -0.041 nan 8.370 nan 0.000 0.503 117 A N 0.202 123.006 122.820 -0.026 0.000 2.346 117 A HA 0.537 4.858 4.320 0.001 0.000 0.252 117 A C -0.236 177.288 177.584 -0.100 0.000 1.089 117 A CA -0.218 51.714 52.037 -0.175 0.000 0.797 117 A CB 0.097 18.916 19.000 -0.302 0.000 1.047 117 A HN 0.292 nan 8.150 nan 0.000 0.494 118 F N -1.950 117.795 119.950 -0.341 0.000 2.668 118 F HA 0.801 5.328 4.527 0.000 0.000 0.309 118 F C -1.644 173.883 175.800 -0.455 0.000 1.117 118 F CA -1.963 55.879 58.000 -0.263 0.000 0.951 118 F CB 0.948 39.904 39.000 -0.074 0.000 1.323 118 F HN 0.366 nan 8.300 nan 0.000 0.451 119 F N 1.319 121.396 119.950 0.211 0.000 2.508 119 F HA 0.714 5.241 4.527 0.000 0.000 0.325 119 F C -0.286 175.594 175.800 0.134 0.000 1.090 119 F CA -0.643 57.380 58.000 0.038 0.000 0.945 119 F CB 2.178 41.146 39.000 -0.055 0.000 1.156 119 F HN 0.702 nan 8.300 nan 0.000 0.463 120 Q N 2.088 121.974 119.800 0.143 0.000 2.403 120 Q HA 0.380 4.720 4.340 0.001 0.000 0.267 120 Q C -2.137 173.817 176.000 -0.078 0.000 0.991 120 Q CA -0.600 55.266 55.803 0.107 0.000 0.906 120 Q CB 1.985 30.896 28.738 0.290 0.000 1.422 120 Q HN 0.605 nan 8.270 nan 0.000 0.400 121 F N 4.742 124.777 119.950 0.142 0.000 2.307 121 F HA 0.341 4.868 4.527 0.001 0.000 0.369 121 F C -1.618 174.220 175.800 0.063 0.000 1.076 121 F CA -2.161 55.907 58.000 0.114 0.000 1.149 121 F CB 1.415 40.464 39.000 0.082 0.000 1.410 121 F HN 0.335 nan 8.300 nan 0.000 0.481 122 P HA -0.003 nan 4.420 nan 0.000 0.259 122 P C 1.202 178.482 177.300 -0.033 0.000 1.480 122 P CA 0.385 63.511 63.100 0.044 0.000 0.842 122 P CB -0.529 31.173 31.700 0.004 0.000 1.513 123 T N -1.933 112.663 114.554 0.070 0.000 2.737 123 T HA -0.217 4.133 4.350 0.001 0.000 0.269 123 T C 1.928 176.538 174.700 -0.149 0.000 1.040 123 T CA 2.028 64.115 62.100 -0.022 0.000 1.142 123 T CB -1.341 67.488 68.868 -0.064 0.000 0.861 123 T HN 0.293 nan 8.240 nan 0.000 0.456 124 S N 1.362 116.970 115.700 -0.153 0.000 2.481 124 S HA 0.041 4.511 4.470 0.001 0.000 0.231 124 S C 1.901 176.352 174.600 -0.249 0.000 0.996 124 S CA 0.381 58.460 58.200 -0.201 0.000 0.942 124 S CB -0.395 62.723 63.200 -0.138 0.000 0.768 124 S HN 0.589 nan 8.310 nan 0.000 0.520 125 K N -0.503 119.713 120.400 -0.307 0.000 2.305 125 K HA 0.110 4.430 4.320 0.001 0.000 0.199 125 K C 0.454 176.893 176.600 -0.268 0.000 1.047 125 K CA 0.746 56.826 56.287 -0.345 0.000 0.976 125 K CB -0.021 32.094 32.500 -0.640 0.000 0.765 125 K HN 0.493 nan 8.250 nan 0.000 0.474 126 Y N -0.832 119.418 120.300 -0.082 0.000 2.500 126 Y HA 0.251 4.801 4.550 0.000 0.000 0.246 126 Y C 1.201 176.942 175.900 -0.266 0.000 1.146 126 Y CA -0.274 57.768 58.100 -0.097 0.000 1.230 126 Y CB 0.974 39.373 38.460 -0.101 0.000 1.214 126 Y HN 0.146 nan 8.280 nan 0.000 0.526 127 G N 0.714 109.329 108.800 -0.309 0.000 2.136 127 G HA2 -0.253 3.708 3.960 0.001 0.000 0.242 127 G HA3 -0.253 3.708 3.960 0.001 0.000 0.242 127 G C 0.052 174.664 174.900 -0.480 0.000 0.989 127 G CA 0.257 45.090 45.100 -0.446 0.000 0.682 127 G HN 0.245 nan 8.290 nan 0.000 0.522 128 L N -0.320 120.612 121.223 -0.485 0.000 2.472 128 L HA 0.831 5.171 4.340 0.001 0.000 0.256 128 L C 0.757 177.324 176.870 -0.505 0.000 1.111 128 L CA -0.433 53.938 54.840 -0.781 0.000 0.800 128 L CB 1.394 43.018 42.059 -0.726 0.000 1.286 128 L HN 0.412 nan 8.230 nan 0.000 0.479 129 A N 0.714 123.270 122.820 -0.441 0.000 2.475 129 A HA 0.739 5.059 4.320 0.001 0.000 0.301 129 A C -1.049 176.656 177.584 0.202 0.000 1.059 129 A CA -0.544 51.429 52.037 -0.106 0.000 0.710 129 A CB 1.384 20.302 19.000 -0.136 0.000 1.288 129 A HN 0.549 nan 8.150 nan 0.000 0.408 130 L N 2.063 123.392 121.223 0.176 0.000 2.360 130 L HA 0.339 4.679 4.340 0.001 0.000 0.271 130 L C 0.197 177.260 176.870 0.323 0.000 1.057 130 L CA -1.076 53.877 54.840 0.188 0.000 0.803 130 L CB 1.229 43.173 42.059 -0.191 0.000 1.207 130 L HN 0.903 nan 8.230 nan 0.000 0.445 131 D N 0.828 121.373 120.400 0.242 0.000 2.390 131 D HA -0.088 4.552 4.640 0.001 0.000 0.236 131 D C 0.206 176.536 176.300 0.050 0.000 1.189 131 D CA -0.182 53.861 54.000 0.072 0.000 0.887 131 D CB 0.673 41.507 40.800 0.056 0.000 1.198 131 D HN 0.397 nan 8.370 nan 0.000 0.444 132 N N 0.005 118.726 118.700 0.035 0.000 2.188 132 N HA -0.082 4.658 4.740 0.001 0.000 0.184 132 N C 1.288 176.824 175.510 0.043 0.000 1.018 132 N CA 0.644 53.699 53.050 0.007 0.000 0.858 132 N CB -0.489 38.017 38.487 0.032 0.000 0.989 132 N HN 0.638 nan 8.380 nan 0.000 0.426 133 W N 1.782 123.059 121.300 -0.038 0.000 2.318 133 W HA -0.178 4.482 4.660 0.000 0.000 0.313 133 W C 2.253 178.773 176.519 0.000 0.000 1.221 133 W CA 1.681 59.017 57.345 -0.015 0.000 1.266 133 W CB -0.498 28.951 29.460 -0.019 0.000 1.150 133 W HN -0.093 nan 8.180 nan 0.000 0.496 134 S N 0.684 116.443 115.700 0.099 0.000 2.370 134 S HA -0.247 4.223 4.470 0.001 0.000 0.226 134 S C 1.812 176.284 174.600 -0.212 0.000 1.033 134 S CA 1.779 59.924 58.200 -0.092 0.000 1.011 134 S CB -0.583 62.614 63.200 -0.005 0.000 0.852 134 S HN 0.320 nan 8.310 nan 0.000 0.457 135 I N 0.940 121.395 120.570 -0.193 0.000 2.202 135 I HA -0.164 4.006 4.170 0.001 0.000 0.242 135 I C 2.617 178.621 176.117 -0.188 0.000 1.091 135 I CA 0.997 62.189 61.300 -0.180 0.000 1.368 135 I CB -0.275 37.616 38.000 -0.182 0.000 1.058 135 I HN 0.158 nan 8.210 nan 0.000 0.410 136 R N 0.642 121.009 120.500 -0.221 0.000 2.062 136 R HA -0.120 4.220 4.340 0.001 0.000 0.229 136 R C 2.290 178.420 176.300 -0.283 0.000 1.128 136 R CA 1.162 57.141 56.100 -0.203 0.000 0.960 136 R CB -1.029 29.177 30.300 -0.157 0.000 0.855 136 R HN 0.209 nan 8.270 nan 0.000 0.432 137 R N 1.310 121.483 120.500 -0.545 0.000 2.081 137 R HA -0.075 4.265 4.340 0.001 0.000 0.235 137 R C 2.146 178.259 176.300 -0.312 0.000 1.131 137 R CA 1.089 56.864 56.100 -0.542 0.000 0.960 137 R CB -0.958 28.688 30.300 -1.089 0.000 0.856 137 R HN 0.174 nan 8.270 nan 0.000 0.436 138 L N 0.216 121.289 121.223 -0.250 0.000 2.042 138 L HA -0.135 4.205 4.340 0.001 0.000 0.210 138 L C 1.930 178.743 176.870 -0.096 0.000 1.076 138 L CA 2.168 56.948 54.840 -0.100 0.000 0.749 138 L CB -0.755 41.336 42.059 0.053 0.000 0.893 138 L HN 0.205 nan 8.230 nan 0.000 0.432 139 S N -0.802 114.836 115.700 -0.102 0.000 2.382 139 S HA -0.173 4.298 4.470 0.001 0.000 0.228 139 S C 2.062 176.638 174.600 -0.040 0.000 1.027 139 S CA 1.299 59.461 58.200 -0.063 0.000 0.991 139 S CB -0.552 62.629 63.200 -0.032 0.000 0.823 139 S HN 0.788 nan 8.310 nan 0.000 0.469 140 S N 1.517 117.176 115.700 -0.069 0.000 2.402 140 S HA 0.084 4.555 4.470 0.001 0.000 0.229 140 S C 1.715 176.282 174.600 -0.055 0.000 1.021 140 S CA 0.674 58.843 58.200 -0.053 0.000 0.974 140 S CB -0.447 62.714 63.200 -0.064 0.000 0.800 140 S HN 0.433 nan 8.310 nan 0.000 0.484 141 L N 1.111 122.285 121.223 -0.082 0.000 2.298 141 L HA 0.180 4.521 4.340 0.001 0.000 0.209 141 L C 2.384 179.202 176.870 -0.086 0.000 1.084 141 L CA 0.741 55.527 54.840 -0.091 0.000 0.816 141 L CB -0.053 41.927 42.059 -0.131 0.000 0.967 141 L HN 0.441 nan 8.230 nan 0.000 0.460 142 V N -3.761 116.106 119.914 -0.077 0.000 3.643 142 V HA 0.550 4.671 4.120 0.001 0.000 0.280 142 V C 0.790 176.876 176.094 -0.014 0.000 1.351 142 V CA 0.089 62.357 62.300 -0.054 0.000 1.073 142 V CB -0.526 31.257 31.823 -0.067 0.000 0.863 142 V HN 0.353 nan 8.190 nan 0.000 0.436 143 G N 0.300 109.095 108.800 -0.008 0.000 2.721 143 G HA2 -0.254 3.706 3.960 0.001 0.000 0.686 143 G HA3 -0.254 3.706 3.960 0.001 0.000 0.686 143 G C -0.005 174.920 174.900 0.041 0.000 1.236 143 G CA 0.416 45.532 45.100 0.028 0.000 0.786 143 G HN 0.759 nan 8.290 nan 0.000 0.616 144 H N 1.161 120.216 119.070 -0.025 0.000 2.352 144 H HA -0.061 4.495 4.556 0.000 0.000 0.299 144 H C 2.753 178.066 175.328 -0.024 0.000 1.097 144 H CA 3.664 59.694 56.048 -0.030 0.000 1.311 144 H CB -0.320 29.425 29.762 -0.029 0.000 1.377 144 H HN 0.872 nan 8.280 nan 0.000 0.504 145 G N -0.015 108.836 108.800 0.085 0.000 2.459 145 G HA2 -0.282 3.679 3.960 0.001 0.000 0.217 145 G HA3 -0.282 3.679 3.960 0.001 0.000 0.217 145 G C 1.745 176.626 174.900 -0.031 0.000 1.183 145 G CA 0.813 45.931 45.100 0.030 0.000 0.776 145 G HN 0.373 nan 8.290 nan 0.000 0.552 146 R N 0.378 120.863 120.500 -0.025 0.000 2.115 146 R HA 0.151 4.491 4.340 0.001 0.000 0.226 146 R C 2.987 179.257 176.300 -0.050 0.000 1.100 146 R CA 0.835 56.916 56.100 -0.031 0.000 0.980 146 R CB -0.267 30.022 30.300 -0.019 0.000 0.875 146 R HN 0.351 nan 8.270 nan 0.000 0.445 147 A N 1.399 124.169 122.820 -0.084 0.000 1.933 147 A HA -0.172 4.148 4.320 0.001 0.000 0.218 147 A C 2.012 179.513 177.584 -0.138 0.000 1.175 147 A CA 1.142 53.114 52.037 -0.107 0.000 0.628 147 A CB -0.300 18.601 19.000 -0.163 0.000 0.814 147 A HN 0.213 nan 8.150 nan 0.000 0.444 148 R N -0.532 119.854 120.500 -0.190 0.000 2.081 148 R HA -0.075 4.266 4.340 0.001 0.000 0.235 148 R C 2.515 178.767 176.300 -0.080 0.000 1.131 148 R CA 1.229 57.235 56.100 -0.157 0.000 0.960 148 R CB -0.516 29.699 30.300 -0.143 0.000 0.856 148 R HN 0.504 nan 8.270 nan 0.000 0.436 149 A N 1.299 124.085 122.820 -0.058 0.000 1.902 149 A HA -0.161 4.160 4.320 0.001 0.000 0.217 149 A C 2.227 179.800 177.584 -0.018 0.000 1.181 149 A CA 1.399 53.415 52.037 -0.035 0.000 0.623 149 A CB -0.425 18.558 19.000 -0.029 0.000 0.818 149 A HN 0.181 nan 8.150 nan 0.000 0.443 150 M N -0.846 118.753 119.600 -0.002 0.000 2.117 150 M HA -0.077 4.403 4.480 0.001 0.000 0.262 150 M C 2.037 178.377 176.300 0.068 0.000 1.065 150 M CA 1.360 56.687 55.300 0.045 0.000 1.114 150 M CB -0.410 32.238 32.600 0.081 0.000 1.361 150 M HN 0.356 nan 8.290 nan 0.000 0.408 151 L N -0.578 120.665 121.223 0.033 0.000 2.162 151 L HA -0.059 4.281 4.340 0.001 0.000 0.205 151 L C 2.088 178.938 176.870 -0.034 0.000 1.086 151 L CA 0.628 55.472 54.840 0.008 0.000 0.778 151 L CB -0.289 41.741 42.059 -0.048 0.000 0.928 151 L HN 0.294 nan 8.230 nan 0.000 0.446 152 L N -1.066 120.129 121.223 -0.046 0.000 2.446 152 L HA 0.032 4.372 4.340 0.001 0.000 0.219 152 L C 1.649 178.490 176.870 -0.048 0.000 1.116 152 L CA 0.785 55.593 54.840 -0.055 0.000 0.844 152 L CB -0.068 41.959 42.059 -0.054 0.000 0.970 152 L HN 0.331 nan 8.230 nan 0.000 0.457 153 S N -1.860 113.818 115.700 -0.036 0.000 3.053 153 S HA 0.422 4.892 4.470 0.001 0.000 0.255 153 S C 0.906 175.485 174.600 -0.034 0.000 0.976 153 S CA 0.196 58.374 58.200 -0.037 0.000 1.159 153 S CB 0.898 64.078 63.200 -0.032 0.000 1.110 153 S HN 0.229 nan 8.310 nan 0.000 0.633 154 A N 0.901 123.708 122.820 -0.021 0.000 2.826 154 A HA -0.251 4.069 4.320 0.001 0.000 0.274 154 A C 0.243 177.822 177.584 -0.008 0.000 1.443 154 A CA 1.313 53.345 52.037 -0.009 0.000 0.833 154 A CB -2.571 16.395 19.000 -0.058 0.000 1.023 154 A HN 0.910 nan 8.150 nan 0.000 0.600 155 E N 0.269 120.466 120.200 -0.005 0.000 2.452 155 E HA 0.231 4.581 4.350 0.001 0.000 0.261 155 E C 0.204 176.808 176.600 0.006 0.000 0.987 155 E CA 0.130 56.521 56.400 -0.015 0.000 0.926 155 E CB 0.295 29.987 29.700 -0.013 0.000 0.934 155 E HN 0.484 nan 8.360 nan 0.000 0.452 156 K N 3.836 124.217 120.400 -0.032 0.000 2.234 156 K HA 0.215 4.536 4.320 0.001 0.000 0.282 156 K C -0.584 176.048 176.600 0.053 0.000 1.039 156 K CA -0.694 55.588 56.287 -0.007 0.000 0.928 156 K CB 0.888 33.233 32.500 -0.259 0.000 1.039 156 K HN 0.363 nan 8.250 nan 0.000 0.470 157 L N 3.978 125.305 121.223 0.173 0.000 2.260 157 L HA 0.130 4.471 4.340 0.001 0.000 0.289 157 L C 0.269 177.313 176.870 0.291 0.000 1.057 157 L CA 0.151 55.104 54.840 0.189 0.000 0.811 157 L CB 0.723 42.892 42.059 0.185 0.000 1.184 157 L HN 0.733 nan 8.230 nan 0.000 0.429 158 T N 1.831 116.492 114.554 0.178 0.000 2.766 158 T HA 0.421 4.772 4.350 0.001 0.000 0.295 158 T C 1.389 176.230 174.700 0.235 0.000 1.024 158 T CA -0.090 62.121 62.100 0.186 0.000 1.018 158 T CB 1.050 69.971 68.868 0.089 0.000 1.002 158 T HN 0.716 nan 8.240 nan 0.000 0.532 159 A N 0.803 123.744 122.820 0.203 0.000 1.883 159 A HA -0.099 4.222 4.320 0.001 0.000 0.217 159 A C 2.245 179.918 177.584 0.148 0.000 1.186 159 A CA 1.999 54.160 52.037 0.205 0.000 0.624 159 A CB -1.201 17.875 19.000 0.126 0.000 0.822 159 A HN 0.964 nan 8.150 nan 0.000 0.444 160 E N -0.232 120.030 120.200 0.103 0.000 2.051 160 E HA -0.135 4.215 4.350 0.001 0.000 0.192 160 E C 1.796 178.449 176.600 0.088 0.000 0.991 160 E CA 1.484 57.930 56.400 0.077 0.000 0.799 160 E CB -0.301 29.428 29.700 0.050 0.000 0.748 160 E HN 0.704 nan 8.360 nan 0.000 0.449 161 I N 0.458 121.071 120.570 0.071 0.000 2.439 161 I HA -0.194 3.976 4.170 0.001 0.000 0.251 161 I C 2.251 178.414 176.117 0.078 0.000 1.139 161 I CA 0.726 62.054 61.300 0.048 0.000 1.438 161 I CB -0.181 37.814 38.000 -0.007 0.000 1.085 161 I HN 0.096 nan 8.210 nan 0.000 0.427 162 A N 0.716 123.581 122.820 0.075 0.000 1.933 162 A HA -0.221 4.099 4.320 0.001 0.000 0.218 162 A C 2.259 179.851 177.584 0.015 0.000 1.175 162 A CA 1.597 53.632 52.037 -0.003 0.000 0.628 162 A CB -0.744 18.262 19.000 0.010 0.000 0.814 162 A HN 0.397 nan 8.150 nan 0.000 0.444 163 L N -1.033 120.228 121.223 0.064 0.000 2.093 163 L HA -0.112 4.228 4.340 0.001 0.000 0.208 163 L C 2.317 179.216 176.870 0.048 0.000 1.085 163 L CA 2.688 57.554 54.840 0.044 0.000 0.755 163 L CB -0.704 41.381 42.059 0.044 0.000 0.904 163 L HN 0.637 nan 8.230 nan 0.000 0.435 164 H N -1.218 117.845 119.070 -0.012 0.000 2.387 164 H HA -0.150 4.406 4.556 0.000 0.000 0.299 164 H C 2.061 177.376 175.328 -0.022 0.000 1.090 164 H CA 2.128 58.167 56.048 -0.014 0.000 1.332 164 H CB 0.070 29.828 29.762 -0.008 0.000 1.386 164 H HN 0.529 nan 8.280 nan 0.000 0.516 165 T N -4.086 110.539 114.554 0.118 0.000 3.067 165 T HA 0.222 4.573 4.350 0.001 0.000 0.257 165 T C 1.734 176.419 174.700 -0.026 0.000 1.105 165 T CA 0.640 62.773 62.100 0.054 0.000 1.104 165 T CB 0.190 69.086 68.868 0.048 0.000 0.925 165 T HN 0.605 nan 8.240 nan 0.000 0.498 166 G N 1.014 109.792 108.800 -0.036 0.000 2.179 166 G HA2 -0.287 3.673 3.960 0.001 0.000 0.220 166 G HA3 -0.287 3.673 3.960 0.001 0.000 0.220 166 G C 0.616 175.476 174.900 -0.067 0.000 0.990 166 G CA 0.511 45.586 45.100 -0.041 0.000 0.646 166 G HN 0.529 nan 8.290 nan 0.000 0.517 167 M N 1.399 120.923 119.600 -0.127 0.000 2.117 167 M HA 0.485 4.966 4.480 0.001 0.000 0.262 167 M C 1.555 177.734 176.300 -0.201 0.000 1.065 167 M CA 2.298 57.449 55.300 -0.247 0.000 1.114 167 M CB -0.296 32.023 32.600 -0.470 0.000 1.361 167 M HN 1.161 nan 8.290 nan 0.000 0.408 168 A N 0.377 123.132 122.820 -0.108 0.000 2.260 168 A HA 0.442 4.762 4.320 0.001 0.000 0.308 168 A C 0.307 177.904 177.584 0.022 0.000 1.254 168 A CA -0.609 51.431 52.037 0.005 0.000 0.874 168 A CB -0.069 18.971 19.000 0.067 0.000 1.153 168 A HN 0.627 nan 8.150 nan 0.000 0.527 169 N N 0.762 119.504 118.700 0.070 0.000 2.300 169 N HA 0.035 4.775 4.740 0.001 0.000 0.179 169 N C 0.272 175.761 175.510 -0.035 0.000 1.016 169 N CA 0.995 54.086 53.050 0.069 0.000 0.876 169 N CB 0.075 38.715 38.487 0.254 0.000 0.979 169 N HN 0.673 nan 8.380 nan 0.000 0.432 170 R N -0.572 119.913 120.500 -0.024 0.000 2.774 170 R HA 0.483 4.823 4.340 0.001 0.000 0.272 170 R C -1.302 174.995 176.300 -0.005 0.000 1.000 170 R CA -0.527 55.527 56.100 -0.077 0.000 0.906 170 R CB 1.926 32.119 30.300 -0.178 0.000 1.227 170 R HN -0.072 nan 8.270 nan 0.000 0.468 171 I N 1.286 121.850 120.570 -0.010 0.000 2.353 171 I HA 0.726 4.896 4.170 0.001 0.000 0.293 171 I C 0.447 176.565 176.117 0.001 0.000 0.992 171 I CA 0.175 61.483 61.300 0.015 0.000 1.268 171 I CB 1.677 39.690 38.000 0.020 0.000 1.387 171 I HN 0.817 nan 8.210 nan 0.000 0.478 172 G N 3.287 112.097 108.800 0.016 0.000 2.342 172 G HA2 0.389 4.350 3.960 0.001 0.000 0.297 172 G HA3 0.389 4.350 3.960 0.001 0.000 0.297 172 G C -0.875 174.041 174.900 0.027 0.000 1.313 172 G CA -0.426 44.682 45.100 0.014 0.000 0.830 172 G HN 0.552 nan 8.290 nan 0.000 0.506 173 T N -1.466 113.105 114.554 0.029 0.000 2.897 173 T HA 0.476 4.826 4.350 0.001 0.000 0.278 173 T C 1.598 176.328 174.700 0.050 0.000 0.981 173 T CA 0.106 62.227 62.100 0.035 0.000 0.973 173 T CB 1.366 70.251 68.868 0.029 0.000 1.092 173 T HN 1.153 nan 8.240 nan 0.000 0.543 174 L N 1.219 122.473 121.223 0.052 0.000 2.051 174 L HA -0.019 4.321 4.340 0.001 0.000 0.214 174 L C 2.705 179.612 176.870 0.062 0.000 1.076 174 L CA 2.542 57.419 54.840 0.061 0.000 0.758 174 L CB -1.520 40.571 42.059 0.054 0.000 0.890 174 L HN 0.919 nan 8.230 nan 0.000 0.433 175 A N -1.021 121.829 122.820 0.050 0.000 1.902 175 A HA -0.212 4.109 4.320 0.001 0.000 0.217 175 A C 2.022 179.643 177.584 0.061 0.000 1.181 175 A CA 1.791 53.858 52.037 0.049 0.000 0.623 175 A CB -0.781 18.240 19.000 0.035 0.000 0.818 175 A HN 0.571 nan 8.150 nan 0.000 0.443 176 D N 0.194 120.629 120.400 0.058 0.000 2.097 176 D HA -0.103 4.538 4.640 0.001 0.000 0.195 176 D C 2.271 178.648 176.300 0.128 0.000 0.989 176 D CA 1.614 55.652 54.000 0.064 0.000 0.827 176 D CB -0.425 40.395 40.800 0.033 0.000 0.966 176 D HN 0.428 nan 8.370 nan 0.000 0.456 177 A N 0.908 123.812 122.820 0.140 0.000 1.933 177 A HA -0.231 4.090 4.320 0.001 0.000 0.218 177 A C 2.167 179.854 177.584 0.172 0.000 1.175 177 A CA 1.461 53.617 52.037 0.198 0.000 0.628 177 A CB -0.600 18.488 19.000 0.147 0.000 0.814 177 A HN 0.223 nan 8.150 nan 0.000 0.444 178 Q N -0.692 119.177 119.800 0.116 0.000 2.046 178 Q HA -0.073 4.268 4.340 0.001 0.000 0.200 178 Q C 2.438 178.499 176.000 0.103 0.000 0.975 178 Q CA 1.353 57.208 55.803 0.088 0.000 0.836 178 Q CB -0.406 28.370 28.738 0.062 0.000 0.896 178 Q HN 0.675 nan 8.270 nan 0.000 0.428 179 A N 0.165 123.054 122.820 0.116 0.000 1.940 179 A HA -0.210 4.110 4.320 0.001 0.000 0.219 179 A C 1.678 179.387 177.584 0.209 0.000 1.176 179 A CA 1.358 53.469 52.037 0.124 0.000 0.631 179 A CB -0.801 18.256 19.000 0.095 0.000 0.814 179 A HN 0.618 nan 8.150 nan 0.000 0.446 180 W N 0.353 121.660 121.300 0.011 0.000 2.443 180 W HA 0.138 4.798 4.660 0.000 0.000 0.296 180 W C 2.478 179.004 176.519 0.012 0.000 1.202 180 W CA 0.837 58.189 57.345 0.011 0.000 1.312 180 W CB -0.627 28.839 29.460 0.011 0.000 1.120 180 W HN 0.356 nan 8.180 nan 0.000 0.536 181 A N 0.651 123.513 122.820 0.069 0.000 1.986 181 A HA -0.094 4.227 4.320 0.001 0.000 0.220 181 A C 2.136 179.704 177.584 -0.026 0.000 1.171 181 A CA 2.821 54.819 52.037 -0.066 0.000 0.640 181 A CB -1.252 17.732 19.000 -0.025 0.000 0.811 181 A HN 0.297 nan 8.150 nan 0.000 0.451 182 A N -0.660 122.184 122.820 0.039 0.000 1.930 182 A HA -0.039 4.281 4.320 0.001 0.000 0.215 182 A C 1.895 179.505 177.584 0.043 0.000 1.176 182 A CA 1.261 53.320 52.037 0.036 0.000 0.632 182 A CB -0.406 18.623 19.000 0.048 0.000 0.819 182 A HN 0.597 nan 8.150 nan 0.000 0.445 183 E N -0.120 120.131 120.200 0.086 0.000 2.058 183 E HA -0.202 4.148 4.350 0.001 0.000 0.194 183 E C 1.813 178.436 176.600 0.040 0.000 0.997 183 E CA 1.497 57.955 56.400 0.097 0.000 0.801 183 E CB -0.327 29.495 29.700 0.204 0.000 0.746 183 E HN 0.685 nan 8.360 nan 0.000 0.450 184 I N 0.958 121.512 120.570 -0.028 0.000 2.361 184 I HA -0.225 3.946 4.170 0.001 0.000 0.251 184 I C 2.386 178.466 176.117 -0.062 0.000 1.133 184 I CA 0.738 61.978 61.300 -0.099 0.000 1.413 184 I CB -0.195 37.645 38.000 -0.267 0.000 1.073 184 I HN 0.066 nan 8.210 nan 0.000 0.424 185 A N 0.617 123.411 122.820 -0.043 0.000 2.125 185 A HA -0.130 4.190 4.320 0.001 0.000 0.219 185 A C 2.233 179.811 177.584 -0.010 0.000 1.156 185 A CA 1.168 53.190 52.037 -0.026 0.000 0.671 185 A CB -0.493 18.497 19.000 -0.017 0.000 0.794 185 A HN 0.369 nan 8.150 nan 0.000 0.459 186 R N -0.973 119.527 120.500 -0.001 0.000 2.300 186 R HA 0.308 4.648 4.340 0.001 0.000 0.199 186 R C 0.075 176.379 176.300 0.006 0.000 0.920 186 R CA -0.180 55.925 56.100 0.007 0.000 1.046 186 R CB -0.069 30.242 30.300 0.018 0.000 0.984 186 R HN 0.418 nan 8.270 nan 0.000 0.493 187 L N 0.044 121.268 121.223 0.001 0.000 2.488 187 L HA 0.354 4.695 4.340 0.001 0.000 0.249 187 L C 0.450 177.319 176.870 -0.001 0.000 1.151 187 L CA -0.935 53.907 54.840 0.003 0.000 0.806 187 L CB 0.372 42.432 42.059 0.001 0.000 1.261 187 L HN 0.005 nan 8.230 nan 0.000 0.484 188 A N 0.804 123.626 122.820 0.002 0.000 2.395 188 A HA 0.312 4.632 4.320 0.001 0.000 0.286 188 A C -1.750 175.835 177.584 0.001 0.000 1.193 188 A CA -1.158 50.880 52.037 0.002 0.000 0.852 188 A CB -0.141 18.861 19.000 0.003 0.000 1.118 188 A HN 0.509 nan 8.150 nan 0.000 0.524 189 P HA -0.167 nan 4.420 nan 0.000 0.216 189 P C 1.286 178.590 177.300 0.008 0.000 1.150 189 P CA 1.049 64.148 63.100 -0.001 0.000 0.837 189 P CB 0.075 31.773 31.700 -0.003 0.000 0.786 190 L N -1.579 119.651 121.223 0.011 0.000 2.217 190 L HA -0.067 4.273 4.340 0.001 0.000 0.211 190 L C 2.399 179.292 176.870 0.039 0.000 1.107 190 L CA 1.141 55.994 54.840 0.022 0.000 0.783 190 L CB -0.965 41.101 42.059 0.012 0.000 0.919 190 L HN -0.048 nan 8.230 nan 0.000 0.442 191 A N 0.406 123.243 122.820 0.028 0.000 1.897 191 A HA -0.105 4.215 4.320 0.001 0.000 0.215 191 A C 2.213 179.836 177.584 0.066 0.000 1.181 191 A CA 1.082 53.144 52.037 0.042 0.000 0.620 191 A CB -0.452 18.561 19.000 0.022 0.000 0.821 191 A HN 0.292 nan 8.150 nan 0.000 0.443 192 I N -0.400 120.191 120.570 0.035 0.000 2.179 192 I HA -0.340 3.830 4.170 0.001 0.000 0.242 192 I C 2.824 178.957 176.117 0.027 0.000 1.088 192 I CA 1.634 62.946 61.300 0.019 0.000 1.357 192 I CB -0.445 37.549 38.000 -0.010 0.000 1.051 192 I HN 0.444 nan 8.210 nan 0.000 0.409 193 Q N -0.390 119.431 119.800 0.035 0.000 2.030 193 Q HA -0.282 4.059 4.340 0.001 0.000 0.204 193 Q C 2.307 178.339 176.000 0.054 0.000 0.986 193 Q CA 1.857 57.681 55.803 0.035 0.000 0.843 193 Q CB -0.419 28.340 28.738 0.034 0.000 0.904 193 Q HN 0.578 nan 8.270 nan 0.000 0.420 194 H N 0.235 119.305 119.070 -0.000 0.000 2.290 194 H HA -0.103 4.453 4.556 0.001 0.000 0.298 194 H C 1.910 177.243 175.328 0.008 0.000 1.087 194 H CA 1.684 57.734 56.048 0.004 0.000 1.291 194 H CB 0.057 29.821 29.762 0.004 0.000 1.369 194 H HN 0.280 nan 8.280 nan 0.000 0.492 195 A N 1.242 124.098 122.820 0.060 0.000 1.940 195 A HA -0.197 4.123 4.320 0.001 0.000 0.219 195 A C 2.536 180.094 177.584 -0.044 0.000 1.176 195 A CA 1.891 53.932 52.037 0.007 0.000 0.631 195 A CB -0.581 18.460 19.000 0.067 0.000 0.814 195 A HN 0.523 nan 8.150 nan 0.000 0.446 196 K N -0.819 119.565 120.400 -0.028 0.000 2.025 196 K HA -0.196 4.125 4.320 0.001 0.000 0.207 196 K C 2.311 178.889 176.600 -0.037 0.000 1.049 196 K CA 1.498 57.773 56.287 -0.021 0.000 0.933 196 K CB -0.173 32.319 32.500 -0.013 0.000 0.714 196 K HN 0.264 nan 8.250 nan 0.000 0.438 197 R N 0.678 121.137 120.500 -0.068 0.000 2.094 197 R HA -0.123 4.218 4.340 0.001 0.000 0.239 197 R C 2.021 178.262 176.300 -0.098 0.000 1.137 197 R CA 1.992 58.045 56.100 -0.078 0.000 0.943 197 R CB -0.863 29.380 30.300 -0.096 0.000 0.850 197 R HN 0.127 nan 8.270 nan 0.000 0.433 198 V N 0.689 120.491 119.914 -0.188 0.000 2.343 198 V HA -0.214 3.907 4.120 0.001 0.000 0.247 198 V C 2.357 178.417 176.094 -0.056 0.000 1.051 198 V CA 1.857 64.064 62.300 -0.155 0.000 1.036 198 V CB -0.484 31.189 31.823 -0.250 0.000 0.654 198 V HN 0.292 nan 8.190 nan 0.000 0.451 199 L N 0.261 121.462 121.223 -0.037 0.000 2.046 199 L HA -0.177 4.163 4.340 0.001 0.000 0.208 199 L C 2.365 179.260 176.870 0.042 0.000 1.077 199 L CA 1.553 56.397 54.840 0.008 0.000 0.747 199 L CB -0.674 41.394 42.059 0.015 0.000 0.896 199 L HN 0.373 nan 8.230 nan 0.000 0.432 200 N N -0.417 118.313 118.700 0.050 0.000 2.381 200 N HA -0.118 4.622 4.740 0.001 0.000 0.182 200 N C 0.516 176.088 175.510 0.104 0.000 1.025 200 N CA 0.896 54.009 53.050 0.106 0.000 0.888 200 N CB -0.219 38.322 38.487 0.090 0.000 0.965 200 N HN 0.255 nan 8.380 nan 0.000 0.438 201 D N 0.699 121.130 120.400 0.052 0.000 2.690 201 D HA -0.014 4.626 4.640 0.001 0.000 0.236 201 D C 0.605 176.933 176.300 0.046 0.000 1.218 201 D CA 0.017 54.046 54.000 0.047 0.000 0.829 201 D CB -0.155 40.654 40.800 0.015 0.000 1.009 201 D HN 0.374 nan 8.370 nan 0.000 0.482 202 D N -0.562 119.873 120.400 0.058 0.000 2.347 202 D HA -0.042 4.598 4.640 0.001 0.000 0.215 202 D C 1.569 177.902 176.300 0.056 0.000 0.976 202 D CA 0.773 54.801 54.000 0.047 0.000 0.884 202 D CB 0.155 40.977 40.800 0.038 0.000 0.915 202 D HN 0.279 nan 8.370 nan 0.000 0.526 203 G N -0.094 108.753 108.800 0.078 0.000 2.231 203 G HA2 -0.244 3.717 3.960 0.001 0.000 0.206 203 G HA3 -0.244 3.717 3.960 0.001 0.000 0.206 203 G C 1.308 176.273 174.900 0.109 0.000 0.996 203 G CA 0.428 45.582 45.100 0.090 0.000 0.645 203 G HN 0.683 nan 8.290 nan 0.000 0.498 204 A N 0.214 123.097 122.820 0.104 0.000 1.958 204 A HA 0.149 4.470 4.320 0.001 0.000 0.221 204 A C 1.437 179.206 177.584 0.308 0.000 1.178 204 A CA 1.511 53.607 52.037 0.098 0.000 0.642 204 A CB -0.381 18.610 19.000 -0.015 0.000 0.816 204 A HN 0.947 nan 8.150 nan 0.000 0.453 205 I N 0.686 121.474 120.570 0.363 0.000 2.293 205 I HA 0.138 4.309 4.170 0.001 0.000 0.299 205 I C 0.163 176.391 176.117 0.186 0.000 1.153 205 I CA 0.148 61.637 61.300 0.316 0.000 1.302 205 I CB -0.115 37.983 38.000 0.162 0.000 1.460 205 I HN 0.397 nan 8.210 nan 0.000 0.552 206 E N 4.985 125.298 120.200 0.187 0.000 2.272 206 E HA 0.448 4.798 4.350 0.001 0.000 0.269 206 E C -0.373 176.318 176.600 0.152 0.000 0.877 206 E CA -0.589 55.909 56.400 0.165 0.000 0.755 206 E CB 1.586 31.394 29.700 0.181 0.000 1.192 206 E HN 0.521 nan 8.360 nan 0.000 0.422 207 E N 2.046 122.332 120.200 0.144 0.000 2.366 207 E HA 0.408 4.759 4.350 0.001 0.000 0.266 207 E C 0.062 176.791 176.600 0.215 0.000 1.015 207 E CA 0.213 56.685 56.400 0.120 0.000 0.906 207 E CB 0.853 30.599 29.700 0.077 0.000 0.979 207 E HN 0.669 nan 8.360 nan 0.000 0.443 208 A N 3.058 125.974 122.820 0.160 0.000 2.567 208 A HA 0.325 4.646 4.320 0.001 0.000 0.240 208 A C -0.180 177.572 177.584 0.280 0.000 1.053 208 A CA -0.353 51.833 52.037 0.249 0.000 0.755 208 A CB -0.257 18.805 19.000 0.104 0.000 0.978 208 A HN 0.690 nan 8.150 nan 0.000 0.507 209 W N 2.843 124.036 121.300 -0.178 0.000 2.079 209 W HA 0.323 4.983 4.660 0.000 0.000 0.354 209 W C -1.626 174.716 176.519 -0.296 0.000 1.302 209 W CA -1.328 55.762 57.345 -0.425 0.000 1.281 209 W CB -0.774 28.129 29.460 -0.929 0.000 1.165 209 W HN 0.519 nan 8.180 nan 0.000 0.603 210 P HA -0.241 nan 4.420 nan 0.000 0.216 210 P C 1.388 178.719 177.300 0.050 0.000 1.153 210 P CA 3.297 66.409 63.100 0.020 0.000 0.858 210 P CB -0.032 31.666 31.700 -0.003 0.000 0.789 211 A N -1.398 121.451 122.820 0.048 0.000 2.014 211 A HA -0.196 4.125 4.320 0.001 0.000 0.218 211 A C 1.899 179.606 177.584 0.205 0.000 1.163 211 A CA 1.328 53.433 52.037 0.113 0.000 0.652 211 A CB -1.588 17.497 19.000 0.141 0.000 0.808 211 A HN 0.333 nan 8.150 nan 0.000 0.449 212 H N -0.689 118.459 119.070 0.131 0.000 2.363 212 H HA -0.078 4.478 4.556 0.001 0.000 0.301 212 H C 2.178 177.584 175.328 0.130 0.000 1.074 212 H CA 1.309 57.412 56.048 0.091 0.000 1.354 212 H CB 0.095 29.878 29.762 0.035 0.000 1.397 212 H HN 0.531 nan 8.280 nan 0.000 0.516 213 K N 1.823 122.354 120.400 0.219 0.000 2.026 213 K HA -0.185 4.135 4.320 0.001 0.000 0.208 213 K C 2.085 178.807 176.600 0.203 0.000 1.048 213 K CA 1.831 58.206 56.287 0.146 0.000 0.929 213 K CB -0.035 32.495 32.500 0.051 0.000 0.713 213 K HN 0.330 nan 8.250 nan 0.000 0.439 214 E N 0.519 120.815 120.200 0.160 0.000 2.033 214 E HA -0.235 4.115 4.350 0.001 0.000 0.199 214 E C 2.019 178.722 176.600 0.171 0.000 1.011 214 E CA 1.882 58.368 56.400 0.143 0.000 0.815 214 E CB -0.283 29.479 29.700 0.104 0.000 0.755 214 E HN 0.414 nan 8.360 nan 0.000 0.451 215 L N 0.064 121.393 121.223 0.177 0.000 2.127 215 L HA -0.149 4.191 4.340 0.001 0.000 0.211 215 L C 2.429 179.419 176.870 0.200 0.000 1.089 215 L CA 1.125 56.057 54.840 0.153 0.000 0.757 215 L CB -0.385 41.749 42.059 0.124 0.000 0.899 215 L HN 0.279 nan 8.230 nan 0.000 0.434 216 F N 0.936 120.960 119.950 0.124 0.000 2.084 216 F HA -0.241 4.286 4.527 0.000 0.000 0.296 216 F C 2.235 178.191 175.800 0.260 0.000 1.111 216 F CA 1.763 59.879 58.000 0.193 0.000 1.224 216 F CB -0.090 39.005 39.000 0.160 0.000 0.991 216 F HN 0.081 nan 8.300 nan 0.000 0.471 217 D N 0.563 121.247 120.400 0.472 0.000 2.117 217 D HA -0.167 4.474 4.640 0.001 0.000 0.197 217 D C 2.149 178.563 176.300 0.189 0.000 0.987 217 D CA 1.334 55.526 54.000 0.319 0.000 0.829 217 D CB -0.331 40.618 40.800 0.248 0.000 0.961 217 D HN 0.340 nan 8.370 nan 0.000 0.460 218 K N 0.584 121.069 120.400 0.142 0.000 2.009 218 K HA -0.092 4.229 4.320 0.001 0.000 0.210 218 K C 2.169 178.790 176.600 0.036 0.000 1.049 218 K CA 1.293 57.628 56.287 0.080 0.000 0.929 218 K CB -0.151 32.386 32.500 0.061 0.000 0.714 218 K HN 0.029 nan 8.250 nan 0.000 0.440 219 A N 0.505 123.322 122.820 -0.004 0.000 1.865 219 A HA -0.197 4.124 4.320 0.001 0.000 0.217 219 A C 1.866 179.352 177.584 -0.163 0.000 1.191 219 A CA 1.596 53.554 52.037 -0.131 0.000 0.623 219 A CB -1.022 17.846 19.000 -0.219 0.000 0.826 219 A HN 0.475 nan 8.150 nan 0.000 0.444 220 W N -0.521 120.657 121.300 -0.204 0.000 2.467 220 W HA 0.134 4.795 4.660 0.000 0.000 0.275 220 W C 2.313 178.789 176.519 -0.073 0.000 1.239 220 W CA 0.980 58.221 57.345 -0.175 0.000 1.266 220 W CB -0.233 29.085 29.460 -0.236 0.000 1.112 220 W HN 0.383 nan 8.180 nan 0.000 0.576 221 G N -0.410 108.489 108.800 0.164 0.000 2.985 221 G HA2 0.010 3.970 3.960 0.001 0.000 0.209 221 G HA3 0.010 3.970 3.960 0.001 0.000 0.209 221 G C 0.523 175.457 174.900 0.057 0.000 1.165 221 G CA 0.264 45.429 45.100 0.109 0.000 0.776 221 G HN 0.096 nan 8.290 nan 0.000 0.541 222 S N -0.752 114.960 115.700 0.020 0.000 2.603 222 S HA 0.210 4.680 4.470 0.001 0.000 0.268 222 S C 1.159 175.768 174.600 0.015 0.000 1.317 222 S CA -0.288 57.913 58.200 0.003 0.000 1.012 222 S CB 1.775 64.950 63.200 -0.042 0.000 0.926 222 S HN 0.081 nan 8.310 nan 0.000 0.539 223 Q N 0.631 120.448 119.800 0.028 0.000 2.167 223 Q HA -0.077 4.263 4.340 0.001 0.000 0.202 223 Q C 1.158 177.201 176.000 0.072 0.000 0.970 223 Q CA 1.818 57.647 55.803 0.044 0.000 0.855 223 Q CB -0.512 28.253 28.738 0.045 0.000 0.911 223 Q HN 0.829 nan 8.270 nan 0.000 0.438 224 D N -1.002 119.446 120.400 0.080 0.000 2.149 224 D HA -0.142 4.498 4.640 0.001 0.000 0.198 224 D C 1.725 178.117 176.300 0.153 0.000 0.990 224 D CA 1.084 55.194 54.000 0.184 0.000 0.839 224 D CB -0.094 40.723 40.800 0.028 0.000 0.948 224 D HN 0.139 nan 8.370 nan 0.000 0.460 225 V N 1.232 121.152 119.914 0.009 0.000 2.332 225 V HA -0.232 3.888 4.120 0.001 0.000 0.248 225 V C 2.367 178.489 176.094 0.047 0.000 1.055 225 V CA 0.993 63.282 62.300 -0.019 0.000 1.038 225 V CB -0.199 31.565 31.823 -0.098 0.000 0.651 225 V HN 0.200 nan 8.190 nan 0.000 0.450 226 I N 0.126 120.728 120.570 0.054 0.000 2.202 226 I HA -0.161 4.009 4.170 0.001 0.000 0.242 226 I C 2.594 178.750 176.117 0.066 0.000 1.091 226 I CA 1.722 63.052 61.300 0.050 0.000 1.368 226 I CB -1.253 36.771 38.000 0.040 0.000 1.058 226 I HN 0.425 nan 8.210 nan 0.000 0.410 227 E N 1.779 122.036 120.200 0.095 0.000 2.097 227 E HA -0.209 4.141 4.350 0.001 0.000 0.196 227 E C 2.143 178.778 176.600 0.058 0.000 1.000 227 E CA 1.965 58.404 56.400 0.065 0.000 0.804 227 E CB -0.224 29.523 29.700 0.077 0.000 0.740 227 E HN 0.384 nan 8.360 nan 0.000 0.454 228 A N 0.121 123.066 122.820 0.209 0.000 1.930 228 A HA -0.218 4.102 4.320 0.001 0.000 0.217 228 A C 2.136 179.794 177.584 0.122 0.000 1.175 228 A CA 1.713 53.885 52.037 0.225 0.000 0.627 228 A CB -0.516 18.758 19.000 0.456 0.000 0.815 228 A HN 0.427 nan 8.150 nan 0.000 0.443 229 Q N -0.577 119.273 119.800 0.082 0.000 2.083 229 Q HA -0.054 4.287 4.340 0.001 0.000 0.198 229 Q C 2.034 178.045 176.000 0.018 0.000 0.969 229 Q CA 1.375 57.198 55.803 0.033 0.000 0.838 229 Q CB -0.364 28.379 28.738 0.009 0.000 0.900 229 Q HN 0.428 nan 8.270 nan 0.000 0.436 230 V N 1.419 121.342 119.914 0.014 0.000 2.469 230 V HA -0.316 3.804 4.120 0.001 0.000 0.251 230 V C 2.269 178.355 176.094 -0.013 0.000 1.064 230 V CA 1.845 64.144 62.300 -0.001 0.000 1.066 230 V CB -0.984 30.837 31.823 -0.004 0.000 0.667 230 V HN 0.421 nan 8.190 nan 0.000 0.461 231 A N 0.414 123.220 122.820 -0.022 0.000 1.877 231 A HA -0.203 4.117 4.320 0.001 0.000 0.216 231 A C 2.503 180.081 177.584 -0.010 0.000 1.186 231 A CA 2.189 54.204 52.037 -0.036 0.000 0.620 231 A CB -0.717 18.239 19.000 -0.075 0.000 0.822 231 A HN 0.529 nan 8.150 nan 0.000 0.443 232 R N -0.744 119.764 120.500 0.014 0.000 2.377 232 R HA 0.163 4.503 4.340 0.001 0.000 0.207 232 R C 1.726 178.031 176.300 0.007 0.000 1.075 232 R CA 1.840 57.953 56.100 0.022 0.000 1.035 232 R CB -1.129 29.195 30.300 0.039 0.000 0.857 232 R HN 0.740 nan 8.270 nan 0.000 0.475 233 M N -1.426 118.174 119.600 -0.000 0.000 2.906 233 M HA 0.145 4.626 4.480 0.001 0.000 0.252 233 M C 1.506 177.802 176.300 -0.007 0.000 1.359 233 M CA 0.632 55.929 55.300 -0.003 0.000 1.239 233 M CB 0.559 33.156 32.600 -0.004 0.000 1.229 233 M HN 0.303 nan 8.290 nan 0.000 0.547 234 E N 1.644 121.837 120.200 -0.012 0.000 2.526 234 E HA -0.022 4.328 4.350 0.001 0.000 0.198 234 E C 0.449 177.039 176.600 -0.016 0.000 1.091 234 E CA 0.535 56.926 56.400 -0.016 0.000 0.880 234 E CB -0.241 29.446 29.700 -0.021 0.000 0.873 234 E HN 0.448 nan 8.360 nan 0.000 0.527 235 K N 0.916 121.308 120.400 -0.012 0.000 3.071 235 K HA -0.273 4.047 4.320 0.001 0.000 0.265 235 K C 0.041 176.631 176.600 -0.017 0.000 1.060 235 K CA 2.002 58.283 56.287 -0.010 0.000 0.767 235 K CB -2.676 29.820 32.500 -0.008 0.000 1.241 235 K HN 0.589 nan 8.250 nan 0.000 0.486 236 R N -1.630 118.855 120.500 -0.027 0.000 2.947 236 R HA 0.867 5.208 4.340 0.001 0.000 0.253 236 R C -2.904 173.362 176.300 -0.057 0.000 1.208 236 R CA -1.196 54.880 56.100 -0.039 0.000 1.012 236 R CB 1.349 31.623 30.300 -0.043 0.000 1.267 236 R HN 0.134 nan 8.270 nan 0.000 0.473 237 P HA 0.365 nan 4.420 nan 0.000 0.296 237 P C -2.585 174.603 177.300 -0.186 0.000 1.301 237 P CA -1.826 61.210 63.100 -0.107 0.000 0.862 237 P CB 1.022 32.669 31.700 -0.088 0.000 1.046 238 P HA 0.196 nan 4.420 nan 0.000 0.269 238 P C -0.296 176.675 177.300 -0.549 0.000 1.209 238 P CA 0.104 62.867 63.100 -0.561 0.000 0.776 238 P CB 0.088 31.122 31.700 -1.111 0.000 0.876 239 K N 3.433 123.554 120.400 -0.465 0.000 2.484 239 K HA 0.362 4.683 4.320 0.001 0.000 0.226 239 K C -0.250 176.210 176.600 -0.233 0.000 1.031 239 K CA -0.649 55.468 56.287 -0.283 0.000 1.026 239 K CB -0.665 31.749 32.500 -0.143 0.000 1.412 239 K HN 0.377 nan 8.250 nan 0.000 0.492 240 F N 1.242 121.180 119.950 -0.018 0.000 2.459 240 F HA 0.129 4.656 4.527 0.000 0.000 0.346 240 F C 1.639 177.429 175.800 -0.017 0.000 1.128 240 F CA -0.465 57.523 58.000 -0.021 0.000 1.268 240 F CB 1.511 40.493 39.000 -0.030 0.000 1.161 240 F HN 0.447 nan 8.300 nan 0.000 0.583 241 Q N 1.838 121.760 119.800 0.203 0.000 2.281 241 Q HA 0.175 4.515 4.340 0.001 0.000 0.215 241 Q C 1.338 177.382 176.000 0.072 0.000 0.867 241 Q CA 0.631 56.495 55.803 0.102 0.000 0.940 241 Q CB 0.979 29.760 28.738 0.072 0.000 1.111 241 Q HN 1.060 nan 8.270 nan 0.000 0.513 242 G N 1.222 110.062 108.800 0.067 0.000 2.246 242 G HA2 -0.122 3.838 3.960 0.001 0.000 0.273 242 G HA3 -0.122 3.838 3.960 0.001 0.000 0.273 242 G C 0.142 175.044 174.900 0.004 0.000 1.055 242 G CA 0.526 45.631 45.100 0.007 0.000 0.851 242 G HN 0.647 nan 8.290 nan 0.000 0.500 243 A N 0.000 122.830 122.820 0.016 0.000 2.254 243 A HA 0.000 4.320 4.320 0.001 0.000 0.244 243 A CA 0.000 52.047 52.037 0.017 0.000 0.836 243 A CB 0.000 19.015 19.000 0.026 0.000 0.831 243 A HN 0.000 nan 8.150 nan 0.000 0.486