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 2ztd_1_B DATA FIRST_RESID -2 DATA SEQUENCE SEFMIASVRG EVLEVALDHV VIEAAGVGYR VNATPATLAT LRQGTEARLI DATA SEQUENCE TAMIVREDSM TLYGFPDGET RDLFLTLLSV SGVGPRLAMA ALAVHDAPAL DATA SEQUENCE RQVLADGNVA ALTRVPGIGK RGAERMVLEL RDKVXXXXXX XXXXXXXXXV DATA SEQUENCE RSPVVEALVG LGFAAKQAEE ATDTVLAANH DATTSSALRS ALSLLGK 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.295 174.600 -0.508 0.000 1.055 -2 S CA 0.000 57.967 58.200 -0.388 0.000 1.107 -2 S CB 0.000 63.077 63.200 -0.205 0.000 0.593 -1 E N 1.313 121.313 120.200 -0.332 0.000 2.165 -1 E HA 0.734 5.088 4.350 0.007 0.000 0.266 -1 E C -0.476 176.112 176.600 -0.020 0.000 0.889 -1 E CA -0.844 55.443 56.400 -0.188 0.000 0.756 -1 E CB 0.588 30.265 29.700 -0.037 0.000 1.131 -1 E HN 1.113 nan 8.360 nan 0.000 0.411 0 F N -1.151 118.821 119.950 0.038 0.000 2.824 0 F HA 0.671 5.201 4.527 0.005 0.000 0.330 0 F C 0.970 176.792 175.800 0.037 0.000 1.175 0 F CA -1.985 56.042 58.000 0.046 0.000 0.974 0 F CB 1.328 40.369 39.000 0.069 0.000 1.430 0 F HN 0.528 nan 8.300 nan 0.000 0.507 1 M N 0.233 119.948 119.600 0.192 0.000 2.718 1 M HA 0.447 4.931 4.480 0.007 0.000 0.259 1 M C -0.276 175.933 176.300 -0.151 0.000 1.240 1 M CA 0.951 56.270 55.300 0.032 0.000 1.210 1 M CB 0.497 33.119 32.600 0.036 0.000 1.281 1 M HN 0.383 nan 8.290 nan 0.000 0.515 2 I N 1.584 121.993 120.570 -0.269 0.000 2.291 2 I HA 0.166 4.340 4.170 0.007 0.000 0.292 2 I C 0.733 176.526 176.117 -0.540 0.000 1.064 2 I CA -0.402 60.700 61.300 -0.330 0.000 1.269 2 I CB 1.161 39.000 38.000 -0.268 0.000 1.418 2 I HN 0.311 nan 8.210 nan 0.000 0.485 3 A N 4.896 127.464 122.820 -0.421 0.000 2.169 3 A HA 0.258 4.582 4.320 0.007 0.000 0.210 3 A C 0.741 178.204 177.584 -0.201 0.000 1.168 3 A CA 0.468 52.266 52.037 -0.398 0.000 0.813 3 A CB 0.160 19.043 19.000 -0.195 0.000 0.861 3 A HN 0.709 nan 8.150 nan 0.000 0.481 4 S N -2.210 113.378 115.700 -0.186 0.000 2.578 4 S HA 0.579 5.053 4.470 0.007 0.000 0.272 4 S C -1.396 173.096 174.600 -0.180 0.000 1.145 4 S CA -0.556 57.563 58.200 -0.134 0.000 0.835 4 S CB 1.286 64.442 63.200 -0.073 0.000 1.104 4 S HN 0.487 nan 8.310 nan 0.000 0.458 5 V N 1.585 121.403 119.914 -0.159 0.000 2.638 5 V HA 0.762 4.886 4.120 0.007 0.000 0.306 5 V C -0.187 175.855 176.094 -0.087 0.000 1.052 5 V CA -0.582 61.609 62.300 -0.181 0.000 0.885 5 V CB 1.738 33.408 31.823 -0.255 0.000 0.999 5 V HN 1.024 nan 8.190 nan 0.000 0.424 6 R N 2.479 122.944 120.500 -0.059 0.000 2.686 6 R HA 0.850 5.194 4.340 0.007 0.000 0.283 6 R C -0.125 176.176 176.300 0.001 0.000 0.978 6 R CA 0.353 56.438 56.100 -0.024 0.000 0.897 6 R CB 2.341 32.628 30.300 -0.022 0.000 1.192 6 R HN 1.086 nan 8.270 nan 0.000 0.457 7 G N 1.849 110.654 108.800 0.008 0.000 2.350 7 G HA2 -0.055 3.909 3.960 0.007 0.000 0.276 7 G HA3 -0.055 3.909 3.960 0.007 0.000 0.276 7 G C -1.659 173.250 174.900 0.015 0.000 1.313 7 G CA -0.857 44.254 45.100 0.019 0.000 0.903 7 G HN 0.574 nan 8.290 nan 0.000 0.490 8 E N -0.106 120.105 120.200 0.017 0.000 2.290 8 E HA 0.429 4.783 4.350 0.007 0.000 0.277 8 E C 0.144 176.750 176.600 0.010 0.000 1.035 8 E CA -0.440 55.966 56.400 0.010 0.000 0.873 8 E CB 1.090 30.794 29.700 0.007 0.000 1.029 8 E HN 0.339 nan 8.360 nan 0.000 0.419 9 V N 7.152 127.069 119.914 0.004 0.000 2.479 9 V HA -0.039 4.085 4.120 0.007 0.000 0.281 9 V C 1.185 177.278 176.094 -0.000 0.000 1.031 9 V CA 0.435 62.735 62.300 0.001 0.000 1.038 9 V CB 0.624 32.443 31.823 -0.007 0.000 0.981 9 V HN 0.768 nan 8.190 nan 0.000 0.478 10 L N 3.416 124.641 121.223 0.003 0.000 2.556 10 L HA 0.424 4.768 4.340 0.007 0.000 0.226 10 L C 0.797 177.667 176.870 -0.001 0.000 1.089 10 L CA 0.422 55.262 54.840 0.000 0.000 0.864 10 L CB 0.370 42.430 42.059 0.001 0.000 1.067 10 L HN 0.783 nan 8.230 nan 0.000 0.477 11 E N 0.302 120.502 120.200 -0.001 0.000 2.451 11 E HA 0.300 4.654 4.350 0.007 0.000 0.295 11 E C -1.804 174.775 176.600 -0.035 0.000 0.966 11 E CA -0.383 56.011 56.400 -0.010 0.000 0.808 11 E CB 2.321 32.029 29.700 0.014 0.000 1.242 11 E HN -0.217 nan 8.360 nan 0.000 0.412 12 V N 3.129 123.004 119.914 -0.066 0.000 2.357 12 V HA 0.753 4.877 4.120 0.007 0.000 0.284 12 V C 0.371 176.365 176.094 -0.166 0.000 1.018 12 V CA -0.060 62.176 62.300 -0.107 0.000 0.841 12 V CB 0.635 32.413 31.823 -0.076 0.000 0.991 12 V HN 0.788 nan 8.190 nan 0.000 0.437 13 A N 4.348 126.978 122.820 -0.317 0.000 2.452 13 A HA 0.806 5.130 4.320 0.007 0.000 0.285 13 A C 0.737 178.157 177.584 -0.274 0.000 1.209 13 A CA -0.632 51.184 52.037 -0.369 0.000 0.940 13 A CB 0.811 19.331 19.000 -0.799 0.000 1.440 13 A HN 0.747 nan 8.150 nan 0.000 0.480 14 L N -0.468 120.630 121.223 -0.209 0.000 2.492 14 L HA 0.088 4.432 4.340 0.007 0.000 0.223 14 L C 0.488 177.299 176.870 -0.099 0.000 1.132 14 L CA 1.163 55.930 54.840 -0.122 0.000 0.850 14 L CB -0.266 41.751 42.059 -0.070 0.000 0.966 14 L HN 0.872 nan 8.230 nan 0.000 0.454 15 D N -2.025 118.301 120.400 -0.124 0.000 2.594 15 D HA 0.078 4.722 4.640 0.007 0.000 0.256 15 D C 0.222 176.546 176.300 0.040 0.000 1.393 15 D CA -0.195 53.794 54.000 -0.018 0.000 0.797 15 D CB 0.108 40.941 40.800 0.056 0.000 1.110 15 D HN 0.403 nan 8.370 nan 0.000 0.495 16 H N -2.787 116.241 119.070 -0.070 0.000 2.921 16 H HA 0.520 5.080 4.556 0.008 0.000 0.287 16 H C -2.192 173.090 175.328 -0.077 0.000 1.434 16 H CA -0.914 55.078 56.048 -0.093 0.000 1.178 16 H CB 0.945 30.650 29.762 -0.095 0.000 1.836 16 H HN -0.053 nan 8.280 nan 0.000 0.495 17 V N 1.033 120.996 119.914 0.081 0.000 3.040 17 V HA 0.563 4.687 4.120 0.007 0.000 0.312 17 V C -1.138 175.028 176.094 0.121 0.000 1.115 17 V CA -0.653 61.669 62.300 0.036 0.000 0.998 17 V CB 2.116 33.923 31.823 -0.027 0.000 1.042 17 V HN 0.635 nan 8.190 nan 0.000 0.433 18 V N 6.483 126.448 119.914 0.085 0.000 2.357 18 V HA 0.535 4.659 4.120 0.007 0.000 0.284 18 V C -0.250 175.869 176.094 0.042 0.000 1.018 18 V CA -0.292 62.046 62.300 0.064 0.000 0.841 18 V CB 1.258 33.111 31.823 0.049 0.000 0.991 18 V HN 0.647 nan 8.190 nan 0.000 0.437 19 I N 4.001 124.608 120.570 0.062 0.000 2.362 19 I HA 0.395 4.568 4.170 0.007 0.000 0.289 19 I C 0.225 176.405 176.117 0.106 0.000 0.994 19 I CA -0.327 61.011 61.300 0.064 0.000 1.158 19 I CB 1.736 39.764 38.000 0.046 0.000 1.315 19 I HN 0.619 nan 8.210 nan 0.000 0.451 20 E N 6.063 126.302 120.200 0.065 0.000 2.089 20 E HA 0.553 4.907 4.350 0.007 0.000 0.284 20 E C -0.851 175.800 176.600 0.084 0.000 1.023 20 E CA -0.524 55.911 56.400 0.058 0.000 0.819 20 E CB 0.972 30.680 29.700 0.013 0.000 1.076 20 E HN 0.714 nan 8.360 nan 0.000 0.396 21 A N 3.729 126.642 122.820 0.154 0.000 2.304 21 A HA 0.615 4.939 4.320 0.007 0.000 0.314 21 A C 0.338 177.992 177.584 0.116 0.000 1.187 21 A CA 0.079 52.201 52.037 0.142 0.000 0.810 21 A CB 1.008 20.117 19.000 0.183 0.000 1.183 21 A HN 1.056 nan 8.150 nan 0.000 0.487 22 A N 1.855 124.712 122.820 0.061 0.000 2.739 22 A HA 0.231 4.555 4.320 0.007 0.000 0.296 22 A C 1.973 179.567 177.584 0.017 0.000 1.488 22 A CA 1.622 53.683 52.037 0.040 0.000 0.746 22 A CB -1.689 17.343 19.000 0.053 0.000 1.047 22 A HN 3.093 nan 8.150 nan 0.000 0.477 23 G N -3.314 105.488 108.800 0.003 0.000 2.220 23 G HA2 -0.104 3.860 3.960 0.007 0.000 0.269 23 G HA3 -0.104 3.860 3.960 0.007 0.000 0.269 23 G C 0.482 175.346 174.900 -0.061 0.000 0.977 23 G CA 0.769 45.855 45.100 -0.023 0.000 0.634 23 G HN 1.942 nan 8.290 nan 0.000 0.539 24 V N 1.142 121.006 119.914 -0.082 0.000 2.407 24 V HA 0.663 4.787 4.120 0.007 0.000 0.278 24 V C 0.998 176.908 176.094 -0.306 0.000 1.037 24 V CA -0.015 62.140 62.300 -0.243 0.000 0.900 24 V CB 1.506 33.107 31.823 -0.370 0.000 0.983 24 V HN 0.709 nan 8.190 nan 0.000 0.459 25 G N 4.060 112.679 108.800 -0.301 0.000 2.356 25 G HA2 0.483 4.447 3.960 0.007 0.000 0.312 25 G HA3 0.483 4.447 3.960 0.007 0.000 0.312 25 G C -0.950 173.791 174.900 -0.265 0.000 1.096 25 G CA -0.204 44.784 45.100 -0.186 0.000 0.950 25 G HN 0.583 nan 8.290 nan 0.000 0.428 26 Y N 1.643 121.918 120.300 -0.042 0.000 2.350 26 Y HA 0.319 4.872 4.550 0.005 0.000 0.340 26 Y C 1.071 176.930 175.900 -0.068 0.000 1.006 26 Y CA -0.662 57.404 58.100 -0.058 0.000 1.166 26 Y CB 1.295 39.719 38.460 -0.059 0.000 1.168 26 Y HN 0.433 nan 8.280 nan 0.000 0.502 27 R N 4.006 124.526 120.500 0.034 0.000 2.248 27 R HA 0.460 4.804 4.340 0.007 0.000 0.328 27 R C -1.363 174.900 176.300 -0.062 0.000 1.067 27 R CA -0.428 55.646 56.100 -0.043 0.000 0.924 27 R CB 0.243 30.447 30.300 -0.160 0.000 1.013 27 R HN 0.599 nan 8.270 nan 0.000 0.454 28 V N 2.058 121.937 119.914 -0.058 0.000 2.487 28 V HA 0.463 4.587 4.120 0.007 0.000 0.298 28 V C -0.772 175.233 176.094 -0.149 0.000 1.028 28 V CA -1.277 60.938 62.300 -0.141 0.000 0.860 28 V CB 1.679 33.421 31.823 -0.135 0.000 0.991 28 V HN 0.664 nan 8.190 nan 0.000 0.427 29 N N 3.011 121.551 118.700 -0.267 0.000 2.530 29 N HA 0.806 5.550 4.740 0.007 0.000 0.273 29 N C -0.111 175.252 175.510 -0.246 0.000 1.173 29 N CA 0.499 53.430 53.050 -0.198 0.000 0.967 29 N CB 1.624 39.949 38.487 -0.270 0.000 1.109 29 N HN 1.287 nan 8.380 nan 0.000 0.453 30 A N 0.063 122.781 122.820 -0.170 0.000 2.612 30 A HA 0.620 4.944 4.320 0.007 0.000 0.293 30 A C -0.219 177.293 177.584 -0.120 0.000 1.075 30 A CA -0.916 50.976 52.037 -0.242 0.000 0.680 30 A CB 0.421 19.291 19.000 -0.217 0.000 1.279 30 A HN 0.611 nan 8.150 nan 0.000 0.411 31 T N -0.523 113.974 114.554 -0.094 0.000 2.860 31 T HA 0.438 4.792 4.350 0.007 0.000 0.299 31 T C -1.820 172.865 174.700 -0.026 0.000 1.045 31 T CA -0.923 61.166 62.100 -0.017 0.000 1.071 31 T CB 0.603 69.494 68.868 0.038 0.000 0.985 31 T HN 0.240 nan 8.240 nan 0.000 0.537 32 P HA -0.053 nan 4.420 nan 0.000 0.218 32 P C 1.558 178.850 177.300 -0.014 0.000 1.148 32 P CA 1.393 64.480 63.100 -0.022 0.000 0.822 32 P CB -0.265 31.426 31.700 -0.015 0.000 0.784 33 A N -0.822 122.000 122.820 0.002 0.000 1.873 33 A HA -0.158 4.165 4.320 0.007 0.000 0.215 33 A C 2.197 179.785 177.584 0.007 0.000 1.186 33 A CA 2.355 54.400 52.037 0.012 0.000 0.616 33 A CB -1.799 17.220 19.000 0.032 0.000 0.823 33 A HN 0.170 nan 8.150 nan 0.000 0.442 34 T N 0.453 115.009 114.554 0.003 0.000 2.821 34 T HA -0.024 4.329 4.350 0.007 0.000 0.267 34 T C 1.743 176.425 174.700 -0.029 0.000 1.046 34 T CA 1.264 63.359 62.100 -0.007 0.000 1.139 34 T CB -0.341 68.509 68.868 -0.030 0.000 0.871 34 T HN 0.323 nan 8.240 nan 0.000 0.454 35 L N 0.752 121.949 121.223 -0.042 0.000 2.191 35 L HA -0.012 4.332 4.340 0.007 0.000 0.212 35 L C 2.825 179.671 176.870 -0.040 0.000 1.103 35 L CA 0.806 55.614 54.840 -0.053 0.000 0.769 35 L CB -0.486 41.530 42.059 -0.070 0.000 0.908 35 L HN 0.257 nan 8.230 nan 0.000 0.438 36 A N -0.546 122.258 122.820 -0.027 0.000 2.119 36 A HA -0.120 4.204 4.320 0.007 0.000 0.216 36 A C 2.283 179.858 177.584 -0.015 0.000 1.152 36 A CA 1.497 53.521 52.037 -0.020 0.000 0.708 36 A CB -0.611 18.381 19.000 -0.013 0.000 0.805 36 A HN 0.475 nan 8.150 nan 0.000 0.460 37 T N -2.251 112.295 114.554 -0.013 0.000 3.100 37 T HA 0.341 4.695 4.350 0.007 0.000 0.253 37 T C 0.431 175.123 174.700 -0.012 0.000 1.118 37 T CA -0.037 62.058 62.100 -0.008 0.000 1.058 37 T CB -0.442 68.425 68.868 -0.001 0.000 0.953 37 T HN 0.206 nan 8.240 nan 0.000 0.515 38 L N 1.983 123.194 121.223 -0.020 0.000 2.289 38 L HA 0.604 4.948 4.340 0.007 0.000 0.285 38 L C 0.098 176.955 176.870 -0.022 0.000 1.049 38 L CA -1.074 53.752 54.840 -0.022 0.000 0.804 38 L CB 1.134 43.174 42.059 -0.031 0.000 1.195 38 L HN -0.008 nan 8.230 nan 0.000 0.428 39 R N 2.801 123.291 120.500 -0.017 0.000 2.439 39 R HA 0.260 4.604 4.340 0.007 0.000 0.310 39 R C -0.514 175.777 176.300 -0.015 0.000 0.955 39 R CA -0.785 55.305 56.100 -0.016 0.000 0.853 39 R CB 1.890 32.183 30.300 -0.012 0.000 1.171 39 R HN 0.629 nan 8.270 nan 0.000 0.449 40 Q N 0.306 120.096 119.800 -0.017 0.000 2.354 40 Q HA 0.064 4.408 4.340 0.007 0.000 0.310 40 Q C 0.851 176.845 176.000 -0.010 0.000 1.104 40 Q CA 2.024 57.819 55.803 -0.014 0.000 0.968 40 Q CB 0.314 29.042 28.738 -0.016 0.000 1.251 40 Q HN 0.867 nan 8.270 nan 0.000 0.411 41 G N 1.831 110.627 108.800 -0.007 0.000 2.234 41 G HA2 -0.314 3.650 3.960 0.007 0.000 0.260 41 G HA3 -0.314 3.650 3.960 0.007 0.000 0.260 41 G C 0.137 175.035 174.900 -0.004 0.000 0.987 41 G CA 0.601 45.698 45.100 -0.006 0.000 0.625 41 G HN 1.021 nan 8.290 nan 0.000 0.532 42 T N -2.106 112.445 114.554 -0.005 0.000 2.950 42 T HA 0.687 5.041 4.350 0.007 0.000 0.288 42 T C -0.208 174.491 174.700 -0.002 0.000 1.035 42 T CA 0.023 62.121 62.100 -0.003 0.000 1.028 42 T CB 2.725 71.590 68.868 -0.004 0.000 1.109 42 T HN 0.381 nan 8.240 nan 0.000 0.514 43 E N 0.089 120.288 120.200 -0.001 0.000 2.313 43 E HA 0.530 4.884 4.350 0.007 0.000 0.276 43 E C -0.696 175.903 176.600 -0.002 0.000 1.031 43 E CA -0.727 55.673 56.400 0.000 0.000 0.857 43 E CB 0.761 30.462 29.700 0.001 0.000 1.040 43 E HN 0.909 nan 8.360 nan 0.000 0.408 44 A N 4.453 127.271 122.820 -0.002 0.000 2.569 44 A HA 0.664 4.988 4.320 0.007 0.000 0.290 44 A C -1.167 176.412 177.584 -0.009 0.000 1.136 44 A CA -0.785 51.249 52.037 -0.006 0.000 0.710 44 A CB 1.778 20.772 19.000 -0.009 0.000 1.303 44 A HN 0.670 nan 8.150 nan 0.000 0.413 45 R N 1.082 121.576 120.500 -0.010 0.000 2.538 45 R HA 0.672 5.016 4.340 0.007 0.000 0.292 45 R C -2.179 174.113 176.300 -0.015 0.000 1.008 45 R CA -0.440 55.650 56.100 -0.016 0.000 0.896 45 R CB 1.058 31.352 30.300 -0.011 0.000 1.187 45 R HN 0.698 nan 8.270 nan 0.000 0.440 46 L N 4.609 125.815 121.223 -0.028 0.000 2.342 46 L HA 0.531 4.875 4.340 0.007 0.000 0.271 46 L C -0.355 176.511 176.870 -0.008 0.000 1.008 46 L CA -1.344 53.484 54.840 -0.021 0.000 0.818 46 L CB 1.984 44.006 42.059 -0.061 0.000 1.296 46 L HN 0.527 nan 8.230 nan 0.000 0.427 47 I N 1.666 122.268 120.570 0.052 0.000 2.342 47 I HA 0.294 4.468 4.170 0.007 0.000 0.291 47 I C 0.480 176.695 176.117 0.163 0.000 1.010 47 I CA -0.190 61.163 61.300 0.087 0.000 1.308 47 I CB 0.984 39.060 38.000 0.127 0.000 1.400 47 I HN 0.571 nan 8.210 nan 0.000 0.488 48 T N 2.536 117.136 114.554 0.078 0.000 2.908 48 T HA 0.879 5.233 4.350 0.007 0.000 0.290 48 T C -0.394 174.401 174.700 0.158 0.000 1.034 48 T CA -0.929 61.228 62.100 0.095 0.000 1.010 48 T CB 2.262 71.087 68.868 -0.072 0.000 1.068 48 T HN 0.670 nan 8.240 nan 0.000 0.481 49 A N 2.928 125.984 122.820 0.392 0.000 2.303 49 A HA 0.698 5.022 4.320 0.007 0.000 0.320 49 A C -0.222 177.646 177.584 0.474 0.000 1.192 49 A CA -0.925 51.497 52.037 0.642 0.000 0.821 49 A CB 0.730 20.262 19.000 0.887 0.000 1.188 49 A HN 1.034 nan 8.150 nan 0.000 0.492 50 M N 4.308 124.150 119.600 0.403 0.000 2.113 50 M HA 0.537 5.021 4.480 0.007 0.000 0.352 50 M C -1.424 175.109 176.300 0.389 0.000 1.170 50 M CA -0.149 55.317 55.300 0.276 0.000 1.053 50 M CB 0.204 32.856 32.600 0.088 0.000 1.601 50 M HN 0.571 nan 8.290 nan 0.000 0.459 51 I N 5.929 126.710 120.570 0.351 0.000 2.362 51 I HA 0.373 4.547 4.170 0.007 0.000 0.289 51 I C -1.003 175.238 176.117 0.206 0.000 0.994 51 I CA -0.914 60.574 61.300 0.314 0.000 1.158 51 I CB 1.627 39.881 38.000 0.423 0.000 1.315 51 I HN 0.403 nan 8.210 nan 0.000 0.451 52 V N 7.268 127.276 119.914 0.158 0.000 2.378 52 V HA 0.525 4.649 4.120 0.007 0.000 0.288 52 V C -0.002 176.145 176.094 0.088 0.000 1.016 52 V CA -0.628 61.739 62.300 0.112 0.000 0.840 52 V CB 1.585 33.467 31.823 0.099 0.000 0.994 52 V HN 0.642 nan 8.190 nan 0.000 0.431 53 R N 2.314 122.860 120.500 0.077 0.000 2.888 53 R HA 0.407 4.751 4.340 0.007 0.000 0.266 53 R C 1.107 177.434 176.300 0.046 0.000 1.020 53 R CA -0.871 55.264 56.100 0.059 0.000 0.963 53 R CB 1.129 31.467 30.300 0.063 0.000 1.197 53 R HN 0.784 nan 8.270 nan 0.000 0.481 54 E N 0.444 120.666 120.200 0.036 0.000 2.147 54 E HA -0.229 4.125 4.350 0.007 0.000 0.199 54 E C -0.330 176.286 176.600 0.027 0.000 1.005 54 E CA 1.698 58.115 56.400 0.029 0.000 0.810 54 E CB 0.279 29.993 29.700 0.023 0.000 0.736 54 E HN 0.355 nan 8.360 nan 0.000 0.460 55 D N -0.597 119.821 120.400 0.030 0.000 2.513 55 D HA 0.102 4.746 4.640 0.007 0.000 0.222 55 D C -0.544 175.773 176.300 0.028 0.000 1.210 55 D CA 0.276 54.291 54.000 0.026 0.000 0.825 55 D CB 1.045 41.859 40.800 0.022 0.000 1.037 55 D HN 0.076 nan 8.370 nan 0.000 0.506 56 S N -0.663 115.060 115.700 0.038 0.000 2.565 56 S HA 0.689 5.163 4.470 0.007 0.000 0.269 56 S C -0.986 173.645 174.600 0.052 0.000 1.153 56 S CA -0.921 57.303 58.200 0.040 0.000 0.835 56 S CB 2.248 65.478 63.200 0.049 0.000 1.122 56 S HN -0.074 nan 8.310 nan 0.000 0.462 57 M N 1.850 121.477 119.600 0.045 0.000 2.267 57 M HA 0.488 4.972 4.480 0.007 0.000 0.289 57 M C -1.458 174.863 176.300 0.035 0.000 1.043 57 M CA -0.312 55.022 55.300 0.057 0.000 0.928 57 M CB 2.465 35.095 32.600 0.051 0.000 1.613 57 M HN 0.861 nan 8.290 nan 0.000 0.450 58 T N 3.499 118.085 114.554 0.054 0.000 2.912 58 T HA 0.658 5.012 4.350 0.007 0.000 0.299 58 T C -0.660 173.999 174.700 -0.068 0.000 1.052 58 T CA -0.702 61.364 62.100 -0.056 0.000 0.996 58 T CB 2.038 70.845 68.868 -0.103 0.000 1.070 58 T HN 0.517 nan 8.240 nan 0.000 0.465 59 L N 2.888 123.986 121.223 -0.209 0.000 2.296 59 L HA 0.547 4.891 4.340 0.007 0.000 0.286 59 L C -1.161 175.458 176.870 -0.419 0.000 1.023 59 L CA -0.954 53.785 54.840 -0.168 0.000 0.812 59 L CB 0.798 42.784 42.059 -0.122 0.000 1.223 59 L HN 0.672 nan 8.230 nan 0.000 0.421 60 Y N 1.309 121.555 120.300 -0.089 0.000 2.328 60 Y HA 0.626 5.178 4.550 0.004 0.000 0.337 60 Y C 0.723 176.322 175.900 -0.502 0.000 0.966 60 Y CA -0.701 57.190 58.100 -0.349 0.000 1.136 60 Y CB 1.999 40.162 38.460 -0.495 0.000 1.170 60 Y HN 0.563 nan 8.280 nan 0.000 0.470 61 G N 2.380 110.767 108.800 -0.689 0.000 2.454 61 G HA2 0.773 4.737 3.960 0.007 0.000 0.329 61 G HA3 0.773 4.737 3.960 0.007 0.000 0.329 61 G C -1.640 172.574 174.900 -1.143 0.000 1.177 61 G CA -0.582 44.141 45.100 -0.628 0.000 0.951 61 G HN 0.433 nan 8.290 nan 0.000 0.485 62 F N -0.771 119.160 119.950 -0.031 0.000 2.686 62 F HA 0.431 4.961 4.527 0.005 0.000 0.311 62 F C -1.972 173.826 175.800 -0.003 0.000 1.128 62 F CA -1.748 56.242 58.000 -0.015 0.000 0.946 62 F CB 2.034 41.034 39.000 -0.001 0.000 1.336 62 F HN 0.275 nan 8.300 nan 0.000 0.457 63 P HA 0.001 nan 4.420 nan 0.000 0.217 63 P C -0.819 176.542 177.300 0.100 0.000 1.151 63 P CA 1.486 64.649 63.100 0.104 0.000 0.828 63 P CB 0.013 31.765 31.700 0.087 0.000 0.788 64 D N -4.164 116.311 120.400 0.124 0.000 2.579 64 D HA 0.372 5.016 4.640 0.007 0.000 0.257 64 D C 1.224 177.575 176.300 0.086 0.000 1.176 64 D CA -0.948 53.103 54.000 0.086 0.000 0.914 64 D CB -0.063 40.772 40.800 0.058 0.000 1.431 64 D HN -0.134 nan 8.370 nan 0.000 0.454 65 G N -0.433 108.407 108.800 0.066 0.000 2.432 65 G HA2 -0.239 3.725 3.960 0.007 0.000 0.219 65 G HA3 -0.239 3.725 3.960 0.007 0.000 0.219 65 G C 0.940 175.857 174.900 0.028 0.000 1.135 65 G CA 0.774 45.912 45.100 0.064 0.000 0.767 65 G HN 0.497 nan 8.290 nan 0.000 0.550 66 E N 0.499 120.709 120.200 0.016 0.000 2.077 66 E HA -0.050 4.304 4.350 0.007 0.000 0.193 66 E C 2.747 179.322 176.600 -0.042 0.000 0.989 66 E CA 1.544 57.941 56.400 -0.006 0.000 0.800 66 E CB -0.804 28.899 29.700 0.004 0.000 0.746 66 E HN 0.332 nan 8.360 nan 0.000 0.452 67 T N 0.862 115.387 114.554 -0.048 0.000 2.777 67 T HA -0.125 4.229 4.350 0.007 0.000 0.266 67 T C 1.807 176.259 174.700 -0.414 0.000 1.040 67 T CA 1.093 63.115 62.100 -0.130 0.000 1.141 67 T CB -0.104 68.757 68.868 -0.012 0.000 0.868 67 T HN 0.024 nan 8.240 nan 0.000 0.444 68 R N 1.338 121.607 120.500 -0.386 0.000 2.105 68 R HA -0.138 4.206 4.340 0.007 0.000 0.239 68 R C 1.521 177.716 176.300 -0.176 0.000 1.135 68 R CA 1.673 57.486 56.100 -0.479 0.000 0.967 68 R CB -0.631 29.697 30.300 0.048 0.000 0.861 68 R HN 0.335 nan 8.270 nan 0.000 0.442 69 D N 0.585 120.936 120.400 -0.082 0.000 2.183 69 D HA -0.141 4.503 4.640 0.007 0.000 0.203 69 D C 1.806 178.059 176.300 -0.080 0.000 0.969 69 D CA 0.566 54.537 54.000 -0.047 0.000 0.842 69 D CB -0.236 40.548 40.800 -0.027 0.000 0.957 69 D HN 0.162 nan 8.370 nan 0.000 0.484 70 L N 0.092 121.255 121.223 -0.099 0.000 2.093 70 L HA -0.072 4.272 4.340 0.007 0.000 0.208 70 L C 1.981 178.803 176.870 -0.080 0.000 1.085 70 L CA 1.332 56.123 54.840 -0.081 0.000 0.755 70 L CB -0.816 41.204 42.059 -0.064 0.000 0.904 70 L HN -0.039 nan 8.230 nan 0.000 0.435 71 F N 0.026 119.799 119.950 -0.295 0.000 2.069 71 F HA -0.253 4.278 4.527 0.006 0.000 0.298 71 F C 2.060 177.770 175.800 -0.150 0.000 1.113 71 F CA 2.102 59.952 58.000 -0.250 0.000 1.214 71 F CB -0.549 38.181 39.000 -0.450 0.000 0.978 71 F HN 0.081 nan 8.300 nan 0.000 0.474 72 L N -0.327 120.741 121.223 -0.258 0.000 2.042 72 L HA -0.271 4.073 4.340 0.007 0.000 0.210 72 L C 2.380 179.086 176.870 -0.273 0.000 1.076 72 L CA 1.893 56.548 54.840 -0.308 0.000 0.749 72 L CB -1.359 40.609 42.059 -0.152 0.000 0.893 72 L HN 0.198 nan 8.230 nan 0.000 0.432 73 T N 0.398 114.838 114.554 -0.190 0.000 2.684 73 T HA -0.180 4.174 4.350 0.007 0.000 0.267 73 T C 1.971 176.576 174.700 -0.160 0.000 1.036 73 T CA 1.361 63.373 62.100 -0.146 0.000 1.148 73 T CB -0.328 68.480 68.868 -0.100 0.000 0.863 73 T HN 0.200 nan 8.240 nan 0.000 0.436 74 L N 0.614 121.728 121.223 -0.183 0.000 2.043 74 L HA -0.112 4.232 4.340 0.007 0.000 0.212 74 L C 2.432 179.175 176.870 -0.211 0.000 1.075 74 L CA 1.291 56.030 54.840 -0.168 0.000 0.752 74 L CB -0.811 41.160 42.059 -0.147 0.000 0.891 74 L HN 0.270 nan 8.230 nan 0.000 0.432 75 L N -0.168 120.856 121.223 -0.332 0.000 2.349 75 L HA -0.162 4.182 4.340 0.007 0.000 0.220 75 L C 2.667 179.425 176.870 -0.186 0.000 1.130 75 L CA 1.176 55.837 54.840 -0.298 0.000 0.791 75 L CB -0.709 41.105 42.059 -0.409 0.000 0.918 75 L HN 0.408 nan 8.230 nan 0.000 0.444 76 S N -1.207 114.396 115.700 -0.162 0.000 2.561 76 S HA 0.025 4.499 4.470 0.007 0.000 0.225 76 S C 0.770 175.318 174.600 -0.087 0.000 0.977 76 S CA -0.299 57.832 58.200 -0.114 0.000 0.926 76 S CB -0.470 62.668 63.200 -0.104 0.000 0.769 76 S HN 0.091 nan 8.310 nan 0.000 0.533 77 V N 2.809 122.670 119.914 -0.088 0.000 2.498 77 V HA 0.287 4.411 4.120 0.007 0.000 0.279 77 V C 0.386 176.445 176.094 -0.057 0.000 1.048 77 V CA -0.599 61.662 62.300 -0.064 0.000 0.967 77 V CB 1.103 32.892 31.823 -0.057 0.000 0.988 77 V HN 0.347 nan 8.190 nan 0.000 0.473 78 S N 3.857 119.531 115.700 -0.044 0.000 2.515 78 S HA 0.418 4.892 4.470 0.007 0.000 0.285 78 S C 1.235 175.817 174.600 -0.030 0.000 1.265 78 S CA 0.620 58.799 58.200 -0.036 0.000 1.079 78 S CB 0.379 63.562 63.200 -0.028 0.000 0.877 78 S HN 1.465 nan 8.310 nan 0.000 0.493 79 G N 2.124 110.907 108.800 -0.029 0.000 2.195 79 G HA2 -0.217 3.747 3.960 0.007 0.000 0.224 79 G HA3 -0.217 3.747 3.960 0.007 0.000 0.224 79 G C -0.032 174.854 174.900 -0.024 0.000 0.990 79 G CA -0.250 44.838 45.100 -0.021 0.000 0.639 79 G HN 0.700 nan 8.290 nan 0.000 0.514 80 V N 2.076 121.966 119.914 -0.040 0.000 2.294 80 V HA 0.698 4.822 4.120 0.007 0.000 0.272 80 V C 1.066 177.115 176.094 -0.075 0.000 1.027 80 V CA 0.074 62.344 62.300 -0.050 0.000 0.823 80 V CB 0.816 32.601 31.823 -0.063 0.000 1.030 80 V HN 0.678 nan 8.190 nan 0.000 0.457 81 G N 5.203 113.973 108.800 -0.049 0.000 2.531 81 G HA2 0.508 4.472 3.960 0.007 0.000 0.313 81 G HA3 0.508 4.472 3.960 0.007 0.000 0.313 81 G C -1.820 173.043 174.900 -0.061 0.000 1.238 81 G CA -1.251 43.817 45.100 -0.054 0.000 0.994 81 G HN 0.513 nan 8.290 nan 0.000 0.493 82 P HA -0.075 nan 4.420 nan 0.000 0.215 82 P C 1.965 179.327 177.300 0.103 0.000 1.157 82 P CA 0.996 64.058 63.100 -0.063 0.000 0.868 82 P CB 0.173 31.812 31.700 -0.101 0.000 0.788 83 R N -1.016 119.566 120.500 0.136 0.000 2.083 83 R HA -0.141 4.203 4.340 0.007 0.000 0.237 83 R C 2.234 178.611 176.300 0.128 0.000 1.137 83 R CA 1.226 57.424 56.100 0.164 0.000 0.951 83 R CB -1.352 29.026 30.300 0.130 0.000 0.851 83 R HN 0.137 nan 8.270 nan 0.000 0.434 84 L N 0.700 121.973 121.223 0.084 0.000 2.017 84 L HA -0.131 4.213 4.340 0.007 0.000 0.208 84 L C 2.267 179.189 176.870 0.086 0.000 1.073 84 L CA 2.025 56.904 54.840 0.065 0.000 0.745 84 L CB -0.744 41.335 42.059 0.033 0.000 0.894 84 L HN 0.167 nan 8.230 nan 0.000 0.432 85 A N -0.916 121.959 122.820 0.091 0.000 1.883 85 A HA -0.243 4.081 4.320 0.007 0.000 0.217 85 A C 2.216 179.969 177.584 0.282 0.000 1.186 85 A CA 2.222 54.344 52.037 0.141 0.000 0.624 85 A CB -0.530 18.476 19.000 0.010 0.000 0.822 85 A HN 0.473 nan 8.150 nan 0.000 0.444 86 M N -0.437 119.358 119.600 0.325 0.000 2.086 86 M HA -0.135 4.349 4.480 0.007 0.000 0.261 86 M C 2.577 178.973 176.300 0.160 0.000 1.067 86 M CA 1.613 57.063 55.300 0.250 0.000 1.116 86 M CB -1.708 31.025 32.600 0.221 0.000 1.348 86 M HN 0.492 nan 8.290 nan 0.000 0.407 87 A N 0.666 123.562 122.820 0.126 0.000 1.869 87 A HA -0.163 4.160 4.320 0.007 0.000 0.218 87 A C 2.480 180.100 177.584 0.059 0.000 1.203 87 A CA 2.962 55.044 52.037 0.076 0.000 0.638 87 A CB -1.258 17.779 19.000 0.062 0.000 0.831 87 A HN 0.508 nan 8.150 nan 0.000 0.450 88 A N -0.624 122.243 122.820 0.079 0.000 1.892 88 A HA -0.127 4.197 4.320 0.007 0.000 0.218 88 A C 2.167 179.804 177.584 0.089 0.000 1.188 88 A CA 1.796 53.880 52.037 0.078 0.000 0.631 88 A CB -0.681 18.379 19.000 0.101 0.000 0.822 88 A HN 0.518 nan 8.150 nan 0.000 0.447 89 L N -1.151 120.151 121.223 0.132 0.000 2.313 89 L HA -0.049 4.295 4.340 0.007 0.000 0.214 89 L C 2.865 179.795 176.870 0.100 0.000 1.119 89 L CA 0.642 55.569 54.840 0.145 0.000 0.809 89 L CB -0.317 41.871 42.059 0.215 0.000 0.933 89 L HN 0.430 nan 8.230 nan 0.000 0.449 90 A N -0.649 122.213 122.820 0.069 0.000 2.016 90 A HA -0.046 4.278 4.320 0.007 0.000 0.217 90 A C 2.253 179.824 177.584 -0.021 0.000 1.162 90 A CA 1.092 53.148 52.037 0.031 0.000 0.662 90 A CB -0.313 18.704 19.000 0.029 0.000 0.812 90 A HN 0.175 nan 8.150 nan 0.000 0.450 91 V N -0.209 119.655 119.914 -0.083 0.000 2.500 91 V HA 0.025 4.149 4.120 0.007 0.000 0.243 91 V C 0.484 176.374 176.094 -0.340 0.000 1.039 91 V CA 0.839 62.991 62.300 -0.246 0.000 1.053 91 V CB -0.522 31.070 31.823 -0.385 0.000 0.695 91 V HN 0.584 nan 8.190 nan 0.000 0.463 92 H N 0.820 119.916 119.070 0.043 0.000 2.646 92 H HA 0.383 4.943 4.556 0.006 0.000 0.328 92 H C -0.882 174.474 175.328 0.048 0.000 0.998 92 H CA -1.374 54.697 56.048 0.038 0.000 1.225 92 H CB 0.752 30.533 29.762 0.032 0.000 1.457 92 H HN 0.279 nan 8.280 nan 0.000 0.505 93 D N 1.590 122.081 120.400 0.152 0.000 2.443 93 D HA -0.017 4.627 4.640 0.007 0.000 0.234 93 D C 1.438 177.802 176.300 0.106 0.000 1.172 93 D CA 0.196 54.264 54.000 0.113 0.000 0.878 93 D CB 1.028 41.879 40.800 0.085 0.000 1.204 93 D HN 0.630 nan 8.370 nan 0.000 0.453 94 A N 3.618 126.491 122.820 0.089 0.000 1.896 94 A HA -0.206 4.118 4.320 0.007 0.000 0.220 94 A C -0.405 177.204 177.584 0.043 0.000 1.206 94 A CA 1.860 53.934 52.037 0.062 0.000 0.647 94 A CB -1.676 17.350 19.000 0.043 0.000 0.828 94 A HN 0.496 nan 8.150 nan 0.000 0.455 95 P HA -0.160 nan 4.420 nan 0.000 0.214 95 P C 1.809 179.118 177.300 0.015 0.000 1.163 95 P CA 2.186 65.299 63.100 0.023 0.000 0.889 95 P CB -0.230 31.485 31.700 0.025 0.000 0.790 96 A N -0.865 121.971 122.820 0.027 0.000 1.902 96 A HA -0.185 4.139 4.320 0.007 0.000 0.217 96 A C 2.159 179.719 177.584 -0.041 0.000 1.181 96 A CA 1.511 53.547 52.037 -0.001 0.000 0.623 96 A CB -1.704 17.322 19.000 0.043 0.000 0.818 96 A HN 0.137 nan 8.150 nan 0.000 0.443 97 L N 0.010 121.251 121.223 0.030 0.000 2.017 97 L HA -0.140 4.204 4.340 0.007 0.000 0.208 97 L C 2.425 179.288 176.870 -0.013 0.000 1.073 97 L CA 1.940 56.795 54.840 0.025 0.000 0.745 97 L CB -0.867 41.250 42.059 0.097 0.000 0.894 97 L HN 0.379 nan 8.230 nan 0.000 0.432 98 R N -0.900 119.599 120.500 -0.003 0.000 2.112 98 R HA -0.264 4.080 4.340 0.007 0.000 0.242 98 R C 2.358 178.642 176.300 -0.027 0.000 1.137 98 R CA 2.231 58.323 56.100 -0.013 0.000 0.944 98 R CB -0.585 29.711 30.300 -0.007 0.000 0.857 98 R HN 0.562 nan 8.270 nan 0.000 0.435 99 Q N 0.465 120.245 119.800 -0.034 0.000 2.046 99 Q HA -0.127 4.217 4.340 0.007 0.000 0.200 99 Q C 2.189 178.155 176.000 -0.057 0.000 0.975 99 Q CA 1.474 57.253 55.803 -0.040 0.000 0.836 99 Q CB 0.115 28.831 28.738 -0.036 0.000 0.896 99 Q HN 0.188 nan 8.270 nan 0.000 0.428 100 V N 1.473 121.332 119.914 -0.092 0.000 2.250 100 V HA -0.358 3.766 4.120 0.007 0.000 0.253 100 V C 2.401 178.455 176.094 -0.065 0.000 1.065 100 V CA 2.035 64.267 62.300 -0.112 0.000 1.039 100 V CB -0.680 31.023 31.823 -0.200 0.000 0.647 100 V HN 0.407 nan 8.190 nan 0.000 0.446 101 L N -0.302 120.891 121.223 -0.049 0.000 2.017 101 L HA -0.173 4.171 4.340 0.007 0.000 0.208 101 L C 2.740 179.593 176.870 -0.028 0.000 1.073 101 L CA 1.653 56.474 54.840 -0.031 0.000 0.745 101 L CB -0.866 41.179 42.059 -0.023 0.000 0.894 101 L HN 0.385 nan 8.230 nan 0.000 0.432 102 A N -0.195 122.608 122.820 -0.029 0.000 1.908 102 A HA -0.222 4.102 4.320 0.007 0.000 0.218 102 A C 1.724 179.294 177.584 -0.023 0.000 1.181 102 A CA 2.063 54.086 52.037 -0.024 0.000 0.627 102 A CB -0.467 18.520 19.000 -0.022 0.000 0.818 102 A HN 0.382 nan 8.150 nan 0.000 0.445 103 D N -1.054 119.329 120.400 -0.028 0.000 2.340 103 D HA 0.265 4.909 4.640 0.007 0.000 0.220 103 D C 1.278 177.563 176.300 -0.024 0.000 1.039 103 D CA 0.921 54.906 54.000 -0.025 0.000 0.866 103 D CB -0.272 40.510 40.800 -0.029 0.000 0.913 103 D HN 0.571 nan 8.370 nan 0.000 0.523 104 G N 2.102 110.887 108.800 -0.025 0.000 2.283 104 G HA2 -0.343 3.621 3.960 0.007 0.000 0.280 104 G HA3 -0.343 3.621 3.960 0.007 0.000 0.280 104 G C 0.334 175.221 174.900 -0.022 0.000 1.029 104 G CA 0.002 45.089 45.100 -0.021 0.000 0.840 104 G HN 0.285 nan 8.290 nan 0.000 0.505 105 N N 0.289 118.969 118.700 -0.033 0.000 2.498 105 N HA 0.239 4.983 4.740 0.007 0.000 0.277 105 N C 1.592 177.087 175.510 -0.025 0.000 1.208 105 N CA 0.442 53.471 53.050 -0.035 0.000 1.029 105 N CB 0.584 39.037 38.487 -0.057 0.000 1.403 105 N HN 0.103 nan 8.380 nan 0.000 0.500 106 V N 2.838 122.745 119.914 -0.011 0.000 2.515 106 V HA -0.191 3.933 4.120 0.007 0.000 0.250 106 V C 2.256 178.358 176.094 0.012 0.000 1.058 106 V CA 1.929 64.230 62.300 0.001 0.000 1.064 106 V CB -0.766 31.058 31.823 0.002 0.000 0.675 106 V HN 0.682 nan 8.190 nan 0.000 0.461 107 A N 0.198 123.024 122.820 0.009 0.000 1.877 107 A HA -0.101 4.223 4.320 0.007 0.000 0.216 107 A C 2.466 180.073 177.584 0.039 0.000 1.186 107 A CA 1.993 54.042 52.037 0.020 0.000 0.620 107 A CB -0.818 18.190 19.000 0.014 0.000 0.822 107 A HN 0.541 nan 8.150 nan 0.000 0.443 108 A N -0.214 122.620 122.820 0.023 0.000 1.865 108 A HA -0.137 4.187 4.320 0.007 0.000 0.217 108 A C 2.216 179.890 177.584 0.149 0.000 1.191 108 A CA 1.657 53.718 52.037 0.040 0.000 0.623 108 A CB -0.774 18.151 19.000 -0.126 0.000 0.826 108 A HN 0.478 nan 8.150 nan 0.000 0.444 109 L N -0.726 120.539 121.223 0.071 0.000 2.042 109 L HA -0.186 4.157 4.340 0.007 0.000 0.210 109 L C 2.652 179.586 176.870 0.106 0.000 1.076 109 L CA 1.896 56.798 54.840 0.104 0.000 0.749 109 L CB -0.603 41.482 42.059 0.044 0.000 0.893 109 L HN 0.384 nan 8.230 nan 0.000 0.432 110 T N -1.200 113.397 114.554 0.072 0.000 3.007 110 T HA -0.117 4.237 4.350 0.007 0.000 0.270 110 T C 1.783 176.517 174.700 0.056 0.000 1.107 110 T CA 0.604 62.736 62.100 0.053 0.000 1.118 110 T CB -0.175 68.714 68.868 0.035 0.000 0.889 110 T HN 0.278 nan 8.240 nan 0.000 0.506 111 R N 0.702 121.253 120.500 0.085 0.000 2.293 111 R HA 0.033 4.377 4.340 0.007 0.000 0.219 111 R C 0.274 176.587 176.300 0.022 0.000 1.091 111 R CA 0.252 56.390 56.100 0.063 0.000 1.004 111 R CB -0.195 30.163 30.300 0.098 0.000 0.865 111 R HN 0.225 nan 8.270 nan 0.000 0.469 112 V N 3.271 123.205 119.914 0.034 0.000 2.432 112 V HA 0.137 4.261 4.120 0.007 0.000 0.271 112 V C -2.083 174.020 176.094 0.014 0.000 1.046 112 V CA -2.046 60.257 62.300 0.006 0.000 0.945 112 V CB 1.137 32.977 31.823 0.028 0.000 0.992 112 V HN -0.014 nan 8.190 nan 0.000 0.471 113 P HA 0.196 nan 4.420 nan 0.000 0.261 113 P C 0.945 178.257 177.300 0.019 0.000 1.183 113 P CA 1.266 64.373 63.100 0.013 0.000 0.761 113 P CB 0.458 32.164 31.700 0.011 0.000 0.785 114 G N 2.840 111.651 108.800 0.019 0.000 2.176 114 G HA2 -0.211 3.753 3.960 0.007 0.000 0.232 114 G HA3 -0.211 3.753 3.960 0.007 0.000 0.232 114 G C 0.043 174.954 174.900 0.019 0.000 0.986 114 G CA -0.396 44.716 45.100 0.020 0.000 0.643 114 G HN 0.511 nan 8.290 nan 0.000 0.522 115 I N 2.357 122.940 120.570 0.022 0.000 2.371 115 I HA 0.515 4.689 4.170 0.007 0.000 0.282 115 I C 1.233 177.363 176.117 0.022 0.000 1.031 115 I CA -0.371 60.943 61.300 0.023 0.000 1.180 115 I CB 0.971 38.991 38.000 0.033 0.000 1.336 115 I HN 0.149 nan 8.210 nan 0.000 0.467 116 G N 3.241 112.050 108.800 0.016 0.000 2.621 116 G HA2 0.363 4.327 3.960 0.007 0.000 0.271 116 G HA3 0.363 4.327 3.960 0.007 0.000 0.271 116 G C 0.969 175.877 174.900 0.013 0.000 1.236 116 G CA 0.234 45.342 45.100 0.014 0.000 0.958 116 G HN 0.598 nan 8.290 nan 0.000 0.512 117 K N -0.480 119.926 120.400 0.011 0.000 2.057 117 K HA -0.039 4.285 4.320 0.007 0.000 0.206 117 K C 2.397 179.000 176.600 0.006 0.000 1.050 117 K CA 1.730 58.023 56.287 0.009 0.000 0.935 117 K CB -0.602 31.903 32.500 0.008 0.000 0.715 117 K HN 0.547 nan 8.250 nan 0.000 0.439 118 R N -0.647 119.855 120.500 0.004 0.000 2.092 118 R HA -0.024 4.320 4.340 0.007 0.000 0.231 118 R C 2.796 179.097 176.300 0.001 0.000 1.119 118 R CA 1.056 57.157 56.100 0.002 0.000 0.970 118 R CB -0.441 29.860 30.300 0.001 0.000 0.864 118 R HN 0.533 nan 8.270 nan 0.000 0.440 119 G N 0.981 109.783 108.800 0.003 0.000 2.418 119 G HA2 -0.254 3.710 3.960 0.007 0.000 0.217 119 G HA3 -0.254 3.710 3.960 0.007 0.000 0.217 119 G C 1.579 176.481 174.900 0.003 0.000 1.158 119 G CA 0.779 45.880 45.100 0.002 0.000 0.771 119 G HN 0.385 nan 8.290 nan 0.000 0.545 120 A N 1.003 123.828 122.820 0.007 0.000 1.883 120 A HA -0.073 4.251 4.320 0.007 0.000 0.217 120 A C 2.167 179.751 177.584 0.001 0.000 1.186 120 A CA 2.055 54.097 52.037 0.009 0.000 0.624 120 A CB -0.455 18.553 19.000 0.014 0.000 0.822 120 A HN 0.464 nan 8.150 nan 0.000 0.444 121 E N -0.913 119.287 120.200 -0.000 0.000 2.051 121 E HA -0.186 4.168 4.350 0.007 0.000 0.192 121 E C 2.355 178.951 176.600 -0.007 0.000 0.991 121 E CA 1.001 57.399 56.400 -0.004 0.000 0.799 121 E CB -0.199 29.499 29.700 -0.003 0.000 0.748 121 E HN 0.512 nan 8.360 nan 0.000 0.449 122 R N 0.404 120.900 120.500 -0.008 0.000 2.103 122 R HA -0.184 4.160 4.340 0.007 0.000 0.242 122 R C 2.342 178.633 176.300 -0.015 0.000 1.142 122 R CA 1.596 57.690 56.100 -0.011 0.000 0.960 122 R CB -0.143 30.150 30.300 -0.012 0.000 0.858 122 R HN 0.214 nan 8.270 nan 0.000 0.439 123 M N -0.464 119.128 119.600 -0.013 0.000 2.084 123 M HA -0.210 4.274 4.480 0.007 0.000 0.259 123 M C 2.323 178.613 176.300 -0.017 0.000 1.072 123 M CA 1.733 57.023 55.300 -0.016 0.000 1.107 123 M CB -0.386 32.208 32.600 -0.009 0.000 1.299 123 M HN 0.007 nan 8.290 nan 0.000 0.413 124 V N 0.852 120.758 119.914 -0.013 0.000 2.278 124 V HA -0.305 3.819 4.120 0.007 0.000 0.251 124 V C 2.382 178.466 176.094 -0.016 0.000 1.062 124 V CA 2.116 64.407 62.300 -0.015 0.000 1.038 124 V CB -0.919 30.896 31.823 -0.013 0.000 0.646 124 V HN 0.454 nan 8.190 nan 0.000 0.447 125 L N 0.360 121.574 121.223 -0.015 0.000 2.017 125 L HA -0.177 4.167 4.340 0.007 0.000 0.208 125 L C 2.408 179.267 176.870 -0.018 0.000 1.073 125 L CA 2.024 56.855 54.840 -0.015 0.000 0.745 125 L CB -0.830 41.221 42.059 -0.014 0.000 0.894 125 L HN 0.419 nan 8.230 nan 0.000 0.432 126 E N -0.831 119.356 120.200 -0.021 0.000 2.208 126 E HA -0.106 4.248 4.350 0.007 0.000 0.193 126 E C 1.942 178.524 176.600 -0.029 0.000 0.988 126 E CA 1.144 57.528 56.400 -0.026 0.000 0.828 126 E CB -0.003 29.679 29.700 -0.030 0.000 0.763 126 E HN 0.535 nan 8.360 nan 0.000 0.478 127 L N -0.419 120.787 121.223 -0.027 0.000 2.781 127 L HA 0.208 4.552 4.340 0.007 0.000 0.245 127 L C 2.280 179.135 176.870 -0.025 0.000 1.118 127 L CA -0.199 54.623 54.840 -0.030 0.000 0.918 127 L CB 0.071 42.111 42.059 -0.032 0.000 1.246 127 L HN -0.040 nan 8.230 nan 0.000 0.526 128 R N 1.506 121.993 120.500 -0.022 0.000 2.113 128 R HA -0.244 4.100 4.340 0.007 0.000 0.244 128 R C 1.793 178.082 176.300 -0.019 0.000 1.142 128 R CA 2.541 58.629 56.100 -0.019 0.000 0.953 128 R CB -0.278 30.012 30.300 -0.017 0.000 0.860 128 R HN 0.508 nan 8.270 nan 0.000 0.438 129 D N -0.222 120.166 120.400 -0.019 0.000 2.348 129 D HA -0.007 4.637 4.640 0.007 0.000 0.211 129 D C 1.656 177.944 176.300 -0.019 0.000 0.998 129 D CA 0.455 54.444 54.000 -0.017 0.000 0.873 129 D CB -0.059 40.731 40.800 -0.016 0.000 0.925 129 D HN 0.326 nan 8.370 nan 0.000 0.524 130 K N -0.255 120.131 120.400 -0.023 0.000 2.365 130 K HA 0.156 4.480 4.320 0.007 0.000 0.197 130 K C 0.849 177.433 176.600 -0.028 0.000 1.042 130 K CA -0.085 56.185 56.287 -0.028 0.000 0.987 130 K CB 0.640 33.119 32.500 -0.034 0.000 0.779 130 K HN 0.276 nan 8.250 nan 0.000 0.484 148 R N 0.859 121.356 120.500 -0.005 0.000 2.075 148 R HA -0.117 4.227 4.340 0.007 0.000 0.232 148 R C 2.336 178.630 176.300 -0.010 0.000 1.126 148 R CA 2.133 58.227 56.100 -0.010 0.000 0.963 148 R CB -0.197 30.098 30.300 -0.009 0.000 0.858 148 R HN 0.525 nan 8.270 nan 0.000 0.435 149 S N 0.181 115.877 115.700 -0.006 0.000 2.355 149 S HA 0.026 4.500 4.470 0.007 0.000 0.222 149 S C -1.036 173.562 174.600 -0.003 0.000 1.031 149 S CA 0.733 58.930 58.200 -0.004 0.000 0.993 149 S CB -0.604 62.594 63.200 -0.002 0.000 0.859 149 S HN 0.259 nan 8.310 nan 0.000 0.453 150 P HA -0.037 nan 4.420 nan 0.000 0.215 150 P C 1.627 178.927 177.300 -0.001 0.000 1.153 150 P CA 0.823 63.923 63.100 -0.000 0.000 0.853 150 P CB -0.172 31.529 31.700 0.001 0.000 0.788 151 V N -0.329 119.581 119.914 -0.007 0.000 2.261 151 V HA -0.207 3.917 4.120 0.007 0.000 0.246 151 V C 2.512 178.598 176.094 -0.014 0.000 1.047 151 V CA 1.767 64.059 62.300 -0.013 0.000 1.015 151 V CB -1.256 30.553 31.823 -0.024 0.000 0.642 151 V HN -0.053 nan 8.190 nan 0.000 0.446 152 V N -0.286 119.619 119.914 -0.015 0.000 2.324 152 V HA -0.308 3.816 4.120 0.007 0.000 0.250 152 V C 2.549 178.649 176.094 0.010 0.000 1.060 152 V CA 2.306 64.601 62.300 -0.010 0.000 1.042 152 V CB -0.661 31.158 31.823 -0.008 0.000 0.650 152 V HN 0.533 nan 8.190 nan 0.000 0.450 153 E N 0.185 120.390 120.200 0.009 0.000 2.077 153 E HA -0.159 4.195 4.350 0.007 0.000 0.193 153 E C 2.241 178.857 176.600 0.027 0.000 0.989 153 E CA 1.536 57.945 56.400 0.016 0.000 0.800 153 E CB -0.606 29.099 29.700 0.007 0.000 0.746 153 E HN 0.556 nan 8.360 nan 0.000 0.452 154 A N 0.201 123.036 122.820 0.025 0.000 1.902 154 A HA -0.167 4.157 4.320 0.007 0.000 0.217 154 A C 2.272 179.899 177.584 0.072 0.000 1.181 154 A CA 1.338 53.397 52.037 0.036 0.000 0.623 154 A CB -0.708 18.307 19.000 0.025 0.000 0.818 154 A HN 0.284 nan 8.150 nan 0.000 0.443 155 L N -0.805 120.463 121.223 0.075 0.000 2.027 155 L HA -0.153 4.191 4.340 0.007 0.000 0.206 155 L C 2.567 179.590 176.870 0.254 0.000 1.074 155 L CA 1.082 56.017 54.840 0.158 0.000 0.745 155 L CB -0.544 41.522 42.059 0.012 0.000 0.898 155 L HN 0.248 nan 8.230 nan 0.000 0.433 156 V N 0.229 120.227 119.914 0.140 0.000 2.332 156 V HA -0.255 3.869 4.120 0.007 0.000 0.248 156 V C 2.594 178.732 176.094 0.072 0.000 1.055 156 V CA 2.114 64.479 62.300 0.109 0.000 1.038 156 V CB -1.179 30.679 31.823 0.058 0.000 0.651 156 V HN 0.599 nan 8.190 nan 0.000 0.450 157 G N -0.574 108.261 108.800 0.058 0.000 2.422 157 G HA2 -0.212 3.752 3.960 0.007 0.000 0.218 157 G HA3 -0.212 3.752 3.960 0.007 0.000 0.218 157 G C 1.506 176.422 174.900 0.027 0.000 1.146 157 G CA 0.715 45.833 45.100 0.029 0.000 0.769 157 G HN 0.501 nan 8.290 nan 0.000 0.547 158 L N 0.097 121.361 121.223 0.068 0.000 2.551 158 L HA 0.200 4.544 4.340 0.007 0.000 0.228 158 L C 2.187 179.010 176.870 -0.077 0.000 1.153 158 L CA 0.725 55.591 54.840 0.043 0.000 0.851 158 L CB 0.109 42.264 42.059 0.160 0.000 0.959 158 L HN 0.452 nan 8.230 nan 0.000 0.451 159 G N -1.581 107.181 108.800 -0.064 0.000 2.255 159 G HA2 -0.224 3.740 3.960 0.007 0.000 0.196 159 G HA3 -0.224 3.740 3.960 0.007 0.000 0.196 159 G C 0.175 174.970 174.900 -0.175 0.000 0.998 159 G CA -0.695 44.312 45.100 -0.156 0.000 0.656 159 G HN 0.067 nan 8.290 nan 0.000 0.490 160 F N 2.061 122.006 119.950 -0.009 0.000 2.496 160 F HA 0.564 5.095 4.527 0.008 0.000 0.344 160 F C 1.172 176.967 175.800 -0.009 0.000 1.155 160 F CA 0.446 58.441 58.000 -0.009 0.000 1.302 160 F CB 0.805 39.800 39.000 -0.008 0.000 1.159 160 F HN 0.312 nan 8.300 nan 0.000 0.595 161 A N 1.978 124.916 122.820 0.196 0.000 2.327 161 A HA 0.578 4.902 4.320 0.007 0.000 0.283 161 A C 1.078 178.714 177.584 0.088 0.000 1.127 161 A CA -0.076 52.022 52.037 0.102 0.000 0.810 161 A CB 0.344 19.387 19.000 0.071 0.000 1.066 161 A HN 1.015 nan 8.150 nan 0.000 0.492 162 A N 2.304 125.156 122.820 0.053 0.000 1.896 162 A HA -0.271 4.053 4.320 0.007 0.000 0.220 162 A C 2.092 179.690 177.584 0.025 0.000 1.206 162 A CA 2.705 54.763 52.037 0.034 0.000 0.647 162 A CB -0.803 18.209 19.000 0.020 0.000 0.828 162 A HN 1.015 nan 8.150 nan 0.000 0.455 163 K N -0.942 119.473 120.400 0.024 0.000 2.001 163 K HA -0.303 4.021 4.320 0.007 0.000 0.223 163 K C 2.175 178.781 176.600 0.011 0.000 1.055 163 K CA 2.410 58.706 56.287 0.016 0.000 0.965 163 K CB -0.369 32.142 32.500 0.018 0.000 0.730 163 K HN 0.455 nan 8.250 nan 0.000 0.449 164 Q N -0.291 119.525 119.800 0.027 0.000 2.170 164 Q HA 0.005 4.349 4.340 0.007 0.000 0.203 164 Q C 1.989 177.965 176.000 -0.040 0.000 0.976 164 Q CA 1.683 57.492 55.803 0.011 0.000 0.858 164 Q CB -0.332 28.443 28.738 0.061 0.000 0.907 164 Q HN 0.503 nan 8.270 nan 0.000 0.433 165 A N 0.894 123.702 122.820 -0.020 0.000 1.877 165 A HA -0.248 4.076 4.320 0.007 0.000 0.216 165 A C 1.907 179.453 177.584 -0.064 0.000 1.186 165 A CA 1.645 53.642 52.037 -0.067 0.000 0.620 165 A CB -0.454 18.546 19.000 0.001 0.000 0.822 165 A HN 0.401 nan 8.150 nan 0.000 0.443 166 E N -0.213 119.967 120.200 -0.033 0.000 2.110 166 E HA -0.188 4.166 4.350 0.007 0.000 0.193 166 E C 2.011 178.587 176.600 -0.039 0.000 0.988 166 E CA 1.314 57.696 56.400 -0.030 0.000 0.804 166 E CB -0.178 29.512 29.700 -0.015 0.000 0.745 166 E HN 0.752 nan 8.360 nan 0.000 0.458 167 E N 0.900 121.076 120.200 -0.041 0.000 2.047 167 E HA -0.145 4.209 4.350 0.007 0.000 0.191 167 E C 2.220 178.785 176.600 -0.059 0.000 0.987 167 E CA 0.834 57.209 56.400 -0.041 0.000 0.799 167 E CB -0.166 29.515 29.700 -0.032 0.000 0.752 167 E HN 0.197 nan 8.360 nan 0.000 0.449 168 A N 1.359 124.128 122.820 -0.085 0.000 1.908 168 A HA -0.210 4.114 4.320 0.007 0.000 0.218 168 A C 2.416 179.944 177.584 -0.093 0.000 1.181 168 A CA 2.138 54.111 52.037 -0.106 0.000 0.627 168 A CB -1.015 17.881 19.000 -0.174 0.000 0.818 168 A HN 0.202 nan 8.150 nan 0.000 0.445 169 T N 0.059 114.561 114.554 -0.086 0.000 2.737 169 T HA -0.112 4.242 4.350 0.007 0.000 0.265 169 T C 1.514 176.177 174.700 -0.060 0.000 1.038 169 T CA 1.430 63.487 62.100 -0.071 0.000 1.144 169 T CB -0.386 68.447 68.868 -0.058 0.000 0.866 169 T HN 0.463 nan 8.240 nan 0.000 0.434 170 D N 1.017 121.386 120.400 -0.051 0.000 2.117 170 D HA -0.052 4.592 4.640 0.007 0.000 0.198 170 D C 2.351 178.617 176.300 -0.056 0.000 0.982 170 D CA 1.187 55.160 54.000 -0.044 0.000 0.828 170 D CB -0.558 40.224 40.800 -0.030 0.000 0.967 170 D HN 0.321 nan 8.370 nan 0.000 0.464 171 T N 0.689 115.209 114.554 -0.057 0.000 2.746 171 T HA -0.089 4.265 4.350 0.007 0.000 0.267 171 T C 2.270 176.923 174.700 -0.079 0.000 1.039 171 T CA 0.660 62.723 62.100 -0.061 0.000 1.142 171 T CB -0.301 68.534 68.868 -0.055 0.000 0.866 171 T HN -0.030 nan 8.240 nan 0.000 0.444 172 V N 1.582 121.448 119.914 -0.080 0.000 2.295 172 V HA -0.099 4.025 4.120 0.007 0.000 0.246 172 V C 2.506 178.532 176.094 -0.113 0.000 1.049 172 V CA 1.441 63.689 62.300 -0.086 0.000 1.024 172 V CB -0.652 31.125 31.823 -0.077 0.000 0.648 172 V HN 0.450 nan 8.190 nan 0.000 0.447 173 L N -0.033 121.124 121.223 -0.110 0.000 2.083 173 L HA -0.156 4.188 4.340 0.007 0.000 0.209 173 L C 2.743 179.449 176.870 -0.273 0.000 1.083 173 L CA 1.516 56.272 54.840 -0.140 0.000 0.752 173 L CB -0.913 41.099 42.059 -0.078 0.000 0.899 173 L HN 0.380 nan 8.230 nan 0.000 0.433 174 A N 0.328 123.019 122.820 -0.215 0.000 1.877 174 A HA -0.167 4.156 4.320 0.007 0.000 0.216 174 A C 2.535 179.895 177.584 -0.374 0.000 1.186 174 A CA 1.843 53.728 52.037 -0.254 0.000 0.620 174 A CB -0.666 18.276 19.000 -0.098 0.000 0.822 174 A HN 0.396 nan 8.150 nan 0.000 0.443 175 A N -0.943 121.740 122.820 -0.229 0.000 1.969 175 A HA -0.017 4.307 4.320 0.007 0.000 0.218 175 A C 1.107 178.575 177.584 -0.193 0.000 1.169 175 A CA 1.472 53.412 52.037 -0.163 0.000 0.635 175 A CB -0.278 18.665 19.000 -0.095 0.000 0.810 175 A HN 0.505 nan 8.150 nan 0.000 0.445 176 N N -0.913 117.638 118.700 -0.247 0.000 2.531 176 N HA 0.216 4.960 4.740 0.007 0.000 0.268 176 N C 0.137 175.526 175.510 -0.202 0.000 1.023 176 N CA -0.490 52.461 53.050 -0.166 0.000 0.896 176 N CB 0.507 38.944 38.487 -0.082 0.000 1.233 176 N HN 0.266 nan 8.380 nan 0.000 0.512 177 H N 1.558 120.623 119.070 -0.008 0.000 2.482 177 H HA 0.005 4.565 4.556 0.007 0.000 0.286 177 H C 0.846 176.170 175.328 -0.006 0.000 1.017 177 H CA 1.475 57.519 56.048 -0.007 0.000 1.322 177 H CB 0.204 29.963 29.762 -0.006 0.000 1.426 177 H HN 0.791 nan 8.280 nan 0.000 0.546 178 D N 1.717 122.174 120.400 0.096 0.000 2.350 178 D HA 0.180 4.824 4.640 0.007 0.000 0.216 178 D C 1.399 177.714 176.300 0.024 0.000 0.968 178 D CA 0.505 54.536 54.000 0.051 0.000 0.894 178 D CB -0.280 40.542 40.800 0.037 0.000 0.909 178 D HN 0.470 nan 8.370 nan 0.000 0.520 179 A N 0.865 123.689 122.820 0.007 0.000 2.584 179 A HA 0.461 4.785 4.320 0.007 0.000 0.239 179 A C 1.301 178.884 177.584 -0.001 0.000 1.043 179 A CA 0.788 52.819 52.037 -0.009 0.000 0.756 179 A CB -0.355 18.627 19.000 -0.032 0.000 0.963 179 A HN 0.685 nan 8.150 nan 0.000 0.511 180 T N 0.022 114.574 114.554 -0.003 0.000 2.862 180 T HA 0.380 4.734 4.350 0.007 0.000 0.276 180 T C 1.318 176.015 174.700 -0.005 0.000 0.974 180 T CA 0.256 62.356 62.100 -0.000 0.000 0.966 180 T CB 0.761 69.630 68.868 0.001 0.000 1.072 180 T HN 0.498 nan 8.240 nan 0.000 0.538 181 T N 1.410 115.962 114.554 -0.002 0.000 2.684 181 T HA -0.146 4.208 4.350 0.007 0.000 0.267 181 T C 2.337 177.033 174.700 -0.006 0.000 1.036 181 T CA 2.137 64.234 62.100 -0.005 0.000 1.148 181 T CB -0.764 68.104 68.868 -0.000 0.000 0.863 181 T HN 0.863 nan 8.240 nan 0.000 0.436 182 S N 1.983 117.682 115.700 -0.003 0.000 2.345 182 S HA -0.135 4.339 4.470 0.007 0.000 0.220 182 S C 2.409 177.004 174.600 -0.008 0.000 1.031 182 S CA 1.460 59.658 58.200 -0.002 0.000 0.996 182 S CB -0.885 62.317 63.200 0.002 0.000 0.882 182 S HN 0.639 nan 8.310 nan 0.000 0.445 183 S N 3.492 119.186 115.700 -0.009 0.000 2.359 183 S HA -0.069 4.405 4.470 0.007 0.000 0.224 183 S C 2.173 176.759 174.600 -0.023 0.000 1.035 183 S CA 1.191 59.382 58.200 -0.014 0.000 1.018 183 S CB -1.274 61.918 63.200 -0.012 0.000 0.876 183 S HN 0.842 nan 8.310 nan 0.000 0.448 184 A N 2.081 124.885 122.820 -0.026 0.000 1.892 184 A HA -0.035 4.288 4.320 0.007 0.000 0.218 184 A C 2.311 179.869 177.584 -0.043 0.000 1.188 184 A CA 1.873 53.887 52.037 -0.038 0.000 0.631 184 A CB -1.068 17.911 19.000 -0.035 0.000 0.822 184 A HN 0.607 nan 8.150 nan 0.000 0.447 185 L N -0.134 121.069 121.223 -0.034 0.000 2.083 185 L HA -0.120 4.224 4.340 0.007 0.000 0.209 185 L C 2.401 179.247 176.870 -0.038 0.000 1.083 185 L CA 1.965 56.783 54.840 -0.037 0.000 0.752 185 L CB -0.593 41.455 42.059 -0.018 0.000 0.899 185 L HN 0.372 nan 8.230 nan 0.000 0.433 186 R N -1.178 119.306 120.500 -0.026 0.000 2.090 186 R HA -0.027 4.317 4.340 0.007 0.000 0.228 186 R C 2.212 178.493 176.300 -0.031 0.000 1.110 186 R CA 1.256 57.343 56.100 -0.021 0.000 0.973 186 R CB -0.447 29.846 30.300 -0.011 0.000 0.869 186 R HN 0.378 nan 8.270 nan 0.000 0.440 187 S N 1.257 116.934 115.700 -0.038 0.000 2.345 187 S HA -0.122 4.352 4.470 0.007 0.000 0.220 187 S C 2.195 176.756 174.600 -0.065 0.000 1.031 187 S CA 1.193 59.365 58.200 -0.046 0.000 0.996 187 S CB -0.281 62.891 63.200 -0.047 0.000 0.882 187 S HN 0.455 nan 8.310 nan 0.000 0.445 188 A N 1.880 124.651 122.820 -0.082 0.000 1.859 188 A HA -0.125 4.199 4.320 0.007 0.000 0.217 188 A C 2.168 179.659 177.584 -0.155 0.000 1.198 188 A CA 1.563 53.526 52.037 -0.123 0.000 0.629 188 A CB -1.099 17.819 19.000 -0.138 0.000 0.830 188 A HN 0.432 nan 8.150 nan 0.000 0.446 189 L N -0.512 120.630 121.223 -0.134 0.000 2.021 189 L HA -0.259 4.085 4.340 0.007 0.000 0.215 189 L C 2.993 179.826 176.870 -0.062 0.000 1.074 189 L CA 1.848 56.623 54.840 -0.109 0.000 0.760 189 L CB -0.486 41.557 42.059 -0.027 0.000 0.889 189 L HN 0.571 nan 8.230 nan 0.000 0.433 190 S N -0.127 115.547 115.700 -0.044 0.000 2.370 190 S HA -0.180 4.294 4.470 0.007 0.000 0.226 190 S C 1.986 176.567 174.600 -0.031 0.000 1.033 190 S CA 1.279 59.465 58.200 -0.025 0.000 1.011 190 S CB -0.231 62.955 63.200 -0.023 0.000 0.852 190 S HN 0.319 nan 8.310 nan 0.000 0.457 191 L N 0.732 121.924 121.223 -0.053 0.000 2.017 191 L HA -0.078 4.266 4.340 0.007 0.000 0.208 191 L C 2.455 179.293 176.870 -0.053 0.000 1.073 191 L CA 1.242 56.050 54.840 -0.053 0.000 0.745 191 L CB -0.590 41.427 42.059 -0.069 0.000 0.894 191 L HN 0.347 nan 8.230 nan 0.000 0.432 192 L N -0.361 120.803 121.223 -0.098 0.000 2.275 192 L HA -0.099 4.244 4.340 0.007 0.000 0.215 192 L C 2.399 179.294 176.870 0.042 0.000 1.119 192 L CA 0.925 55.711 54.840 -0.089 0.000 0.790 192 L CB -0.806 41.037 42.059 -0.359 0.000 0.919 192 L HN 0.299 nan 8.230 nan 0.000 0.443 193 G N -0.957 107.865 108.800 0.037 0.000 2.744 193 G HA2 -0.025 3.939 3.960 0.007 0.000 0.211 193 G HA3 -0.025 3.939 3.960 0.007 0.000 0.211 193 G C 0.553 175.476 174.900 0.039 0.000 1.143 193 G CA -0.199 44.938 45.100 0.061 0.000 0.788 193 G HN 0.276 nan 8.290 nan 0.000 0.534 194 K N 0.000 120.413 120.400 0.022 0.000 2.780 194 K HA 0.000 4.324 4.320 0.007 0.000 0.191 194 K CA 0.000 56.297 56.287 0.016 0.000 0.838 194 K CB 0.000 32.516 32.500 0.027 0.000 1.064 194 K HN 0.000 nan 8.250 nan 0.000 0.543