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 3kb0_1_A DATA FIRST_RESID 13 DATA SEQUENCE SEQKTLEPVI KTYHQFEPDP TTCTSLITQR IHAPASVVWP LIRRFDNPER DATA SEQUENCE YKHFVKRCRL ISGDGDVGSV REVTVISGLP ASTSTERLEF VDDDHRVLSF DATA SEQUENCE RVVGGEHRLK NYKSVTSVNE FLNQDSGKVY TVVLESYTVD IPEGNTEEDT DATA SEQUENCE KMFVDTVVKL NLQKLGVAAT SAPMHD 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.629 174.600 0.049 0.000 1.055 13 S CA 0.000 58.228 58.200 0.046 0.000 1.107 13 S CB 0.000 63.215 63.200 0.026 0.000 0.593 14 E N 1.120 121.281 120.200 -0.065 0.000 2.015 14 E HA -0.176 4.175 4.350 0.001 0.000 0.191 14 E C 1.775 178.348 176.600 -0.045 0.000 0.991 14 E CA 1.321 57.578 56.400 -0.239 0.000 0.802 14 E CB -0.190 29.280 29.700 -0.383 0.000 0.759 14 E HN 0.634 nan 8.360 nan 0.000 0.447 15 Q N 0.279 120.062 119.800 -0.029 0.000 2.112 15 Q HA -0.211 4.129 4.340 0.001 0.000 0.206 15 Q C 1.811 177.838 176.000 0.045 0.000 0.987 15 Q CA 1.484 57.293 55.803 0.010 0.000 0.858 15 Q CB 0.123 28.861 28.738 -0.001 0.000 0.905 15 Q HN 0.020 nan 8.270 nan 0.000 0.420 16 K N -0.381 120.050 120.400 0.051 0.000 2.217 16 K HA -0.034 4.286 4.320 0.001 0.000 0.202 16 K C 1.980 178.632 176.600 0.087 0.000 1.051 16 K CA 1.422 57.744 56.287 0.058 0.000 0.952 16 K CB -0.349 32.180 32.500 0.048 0.000 0.736 16 K HN 0.264 nan 8.250 nan 0.000 0.453 17 T N 1.836 116.476 114.554 0.143 0.000 2.942 17 T HA 0.067 4.418 4.350 0.001 0.000 0.265 17 T C 1.971 176.774 174.700 0.171 0.000 1.062 17 T CA 0.608 62.813 62.100 0.176 0.000 1.139 17 T CB 0.010 69.064 68.868 0.311 0.000 0.883 17 T HN 0.070 nan 8.240 nan 0.000 0.468 18 L N 0.465 121.799 121.223 0.185 0.000 2.341 18 L HA 0.110 4.451 4.340 0.001 0.000 0.214 18 L C 2.569 179.504 176.870 0.109 0.000 1.115 18 L CA 0.724 55.662 54.840 0.163 0.000 0.820 18 L CB -0.451 41.700 42.059 0.154 0.000 0.944 18 L HN 0.270 nan 8.230 nan 0.000 0.452 19 E N 0.742 120.989 120.200 0.077 0.000 2.049 19 E HA -0.228 4.123 4.350 0.001 0.000 0.198 19 E C -0.619 176.008 176.600 0.045 0.000 1.007 19 E CA 1.739 58.169 56.400 0.049 0.000 0.809 19 E CB -0.892 28.827 29.700 0.032 0.000 0.749 19 E HN 0.434 nan 8.360 nan 0.000 0.450 20 P HA -0.104 nan 4.420 nan 0.000 0.217 20 P C 1.619 178.941 177.300 0.037 0.000 1.150 20 P CA 1.039 64.150 63.100 0.019 0.000 0.832 20 P CB -0.010 31.702 31.700 0.020 0.000 0.787 21 V N 0.465 120.452 119.914 0.122 0.000 2.287 21 V HA -0.237 3.884 4.120 0.001 0.000 0.248 21 V C 2.697 178.960 176.094 0.282 0.000 1.053 21 V CA 1.647 64.097 62.300 0.250 0.000 1.027 21 V CB -1.087 30.897 31.823 0.269 0.000 0.646 21 V HN -0.002 nan 8.190 nan 0.000 0.447 22 I N -0.361 120.338 120.570 0.215 0.000 2.142 22 I HA -0.280 3.891 4.170 0.001 0.000 0.240 22 I C 2.610 178.774 176.117 0.079 0.000 1.078 22 I CA 1.919 63.342 61.300 0.204 0.000 1.343 22 I CB -0.445 37.608 38.000 0.087 0.000 1.046 22 I HN 0.254 nan 8.210 nan 0.000 0.405 23 K N 0.443 120.848 120.400 0.009 0.000 2.034 23 K HA -0.230 4.091 4.320 0.001 0.000 0.214 23 K C 2.039 178.548 176.600 -0.151 0.000 1.051 23 K CA 2.374 58.623 56.287 -0.064 0.000 0.931 23 K CB -0.123 32.340 32.500 -0.062 0.000 0.715 23 K HN 0.274 nan 8.250 nan 0.000 0.446 24 T N -0.845 113.578 114.554 -0.219 0.000 2.857 24 T HA -0.076 4.274 4.350 0.001 0.000 0.266 24 T C 1.178 175.505 174.700 -0.622 0.000 1.048 24 T CA 1.327 63.135 62.100 -0.488 0.000 1.139 24 T CB -0.137 68.269 68.868 -0.770 0.000 0.874 24 T HN 0.322 nan 8.240 nan 0.000 0.455 25 Y N -1.164 118.975 120.300 -0.269 0.000 2.526 25 Y HA 0.289 4.840 4.550 0.001 0.000 0.265 25 Y C 2.299 177.850 175.900 -0.582 0.000 1.092 25 Y CA -0.033 57.792 58.100 -0.458 0.000 1.277 25 Y CB 0.475 38.624 38.460 -0.519 0.000 1.228 25 Y HN 0.238 nan 8.280 nan 0.000 0.507 26 H N -0.228 118.761 119.070 -0.135 0.000 2.648 26 H HA 0.234 4.790 4.556 0.001 0.000 0.265 26 H C -0.018 175.046 175.328 -0.439 0.000 0.961 26 H CA 0.194 56.109 56.048 -0.221 0.000 1.185 26 H CB 0.521 30.250 29.762 -0.056 0.000 1.449 26 H HN 0.355 nan 8.280 nan 0.000 0.523 27 Q N 0.437 120.036 119.800 -0.334 0.000 2.293 27 Q HA 0.337 4.677 4.340 0.001 0.000 0.251 27 Q C -0.956 174.715 176.000 -0.549 0.000 0.930 27 Q CA 0.002 55.620 55.803 -0.308 0.000 0.893 27 Q CB 1.275 29.915 28.738 -0.164 0.000 1.215 27 Q HN 0.063 nan 8.270 nan 0.000 0.425 28 F N 0.204 120.122 119.950 -0.053 0.000 2.561 28 F HA 0.273 4.801 4.527 0.001 0.000 0.321 28 F C 0.274 176.043 175.800 -0.052 0.000 1.065 28 F CA -1.060 56.903 58.000 -0.061 0.000 0.934 28 F CB 1.583 40.539 39.000 -0.072 0.000 1.215 28 F HN 0.400 nan 8.300 nan 0.000 0.471 29 E N 3.313 123.597 120.200 0.141 0.000 2.384 29 E HA 0.122 4.472 4.350 0.001 0.000 0.266 29 E C -2.245 174.391 176.600 0.060 0.000 1.012 29 E CA -1.636 54.802 56.400 0.063 0.000 0.901 29 E CB 0.126 29.851 29.700 0.042 0.000 0.967 29 E HN 0.163 nan 8.360 nan 0.000 0.435 30 P HA 0.115 nan 4.420 nan 0.000 0.276 30 P C -1.201 176.109 177.300 0.017 0.000 1.253 30 P CA -0.091 63.024 63.100 0.025 0.000 0.766 30 P CB 0.777 32.486 31.700 0.015 0.000 0.845 31 D N 4.645 125.053 120.400 0.013 0.000 2.419 31 D HA 0.303 4.943 4.640 0.001 0.000 0.234 31 D C -1.534 174.771 176.300 0.007 0.000 1.014 31 D CA -1.686 52.319 54.000 0.008 0.000 0.919 31 D CB 0.758 41.561 40.800 0.005 0.000 1.366 31 D HN 0.215 nan 8.370 nan 0.000 0.490 32 P HA 0.038 nan 4.420 nan 0.000 0.251 32 P C 0.570 177.876 177.300 0.010 0.000 1.223 32 P CA 0.432 63.537 63.100 0.009 0.000 0.796 32 P CB 0.351 32.056 31.700 0.008 0.000 1.068 33 T N -0.601 113.958 114.554 0.008 0.000 3.081 33 T HA 0.040 4.391 4.350 0.001 0.000 0.255 33 T C 1.008 175.715 174.700 0.010 0.000 1.113 33 T CA 0.919 63.024 62.100 0.009 0.000 1.082 33 T CB -0.218 68.654 68.868 0.007 0.000 0.939 33 T HN 0.357 nan 8.240 nan 0.000 0.506 34 T N -0.998 113.559 114.554 0.005 0.000 2.932 34 T HA 0.579 4.929 4.350 0.001 0.000 0.289 34 T C -0.631 174.074 174.700 0.009 0.000 1.039 34 T CA -1.084 61.016 62.100 0.000 0.000 1.024 34 T CB 1.635 70.482 68.868 -0.034 0.000 1.090 34 T HN 0.097 nan 8.240 nan 0.000 0.496 35 C N 3.433 122.750 119.300 0.029 0.000 2.351 35 C HA 0.887 5.347 4.460 0.001 0.000 0.326 35 C C 0.276 175.249 174.990 -0.029 0.000 1.272 35 C CA 0.057 59.105 59.018 0.049 0.000 1.650 35 C CB -0.239 27.590 27.740 0.148 0.000 2.257 35 C HN 1.230 nan 8.230 nan 0.000 0.505 36 T N 2.471 116.950 114.554 -0.125 0.000 2.907 36 T HA 0.816 5.167 4.350 0.001 0.000 0.292 36 T C -0.582 173.878 174.700 -0.400 0.000 1.043 36 T CA -0.528 61.383 62.100 -0.316 0.000 1.003 36 T CB 1.703 70.504 68.868 -0.111 0.000 1.084 36 T HN 1.047 nan 8.240 nan 0.000 0.483 37 S N 0.928 116.225 115.700 -0.673 0.000 2.587 37 S HA 0.652 5.123 4.470 0.001 0.000 0.269 37 S C -2.166 172.268 174.600 -0.278 0.000 1.154 37 S CA -0.948 57.000 58.200 -0.420 0.000 0.824 37 S CB 1.523 64.510 63.200 -0.356 0.000 1.118 37 S HN 0.971 nan 8.310 nan 0.000 0.462 38 L N 3.470 124.642 121.223 -0.085 0.000 2.409 38 L HA 0.671 5.011 4.340 0.001 0.000 0.272 38 L C -1.839 175.044 176.870 0.021 0.000 0.980 38 L CA -0.761 54.062 54.840 -0.028 0.000 0.826 38 L CB 1.281 43.307 42.059 -0.056 0.000 1.268 38 L HN 0.734 nan 8.230 nan 0.000 0.407 39 I N 3.264 123.873 120.570 0.065 0.000 2.441 39 I HA 0.446 4.617 4.170 0.001 0.000 0.295 39 I C 0.016 176.159 176.117 0.043 0.000 0.994 39 I CA -0.058 61.288 61.300 0.077 0.000 1.144 39 I CB 2.282 40.363 38.000 0.135 0.000 1.314 39 I HN 0.475 nan 8.210 nan 0.000 0.445 40 T N 4.511 119.084 114.554 0.032 0.000 2.829 40 T HA 0.612 4.963 4.350 0.001 0.000 0.280 40 T C -0.802 173.919 174.700 0.035 0.000 0.999 40 T CA -0.670 61.446 62.100 0.025 0.000 0.983 40 T CB 1.553 70.427 68.868 0.010 0.000 0.968 40 T HN 0.432 nan 8.240 nan 0.000 0.446 41 Q N 1.923 121.749 119.800 0.043 0.000 2.263 41 Q HA 0.403 4.744 4.340 0.001 0.000 0.266 41 Q C -1.200 174.821 176.000 0.034 0.000 1.002 41 Q CA -0.510 55.314 55.803 0.035 0.000 0.790 41 Q CB 1.181 29.947 28.738 0.046 0.000 1.272 41 Q HN 0.499 nan 8.270 nan 0.000 0.435 42 R N 3.639 124.139 120.500 0.000 0.000 2.297 42 R HA 0.608 4.949 4.340 0.001 0.000 0.308 42 R C -0.448 175.792 176.300 -0.100 0.000 1.029 42 R CA -0.292 55.792 56.100 -0.027 0.000 0.929 42 R CB 0.909 31.146 30.300 -0.105 0.000 1.046 42 R HN 0.613 nan 8.270 nan 0.000 0.461 43 I N 2.785 123.308 120.570 -0.078 0.000 2.499 43 I HA 0.178 4.349 4.170 0.001 0.000 0.288 43 I C -0.064 175.988 176.117 -0.109 0.000 1.048 43 I CA -0.823 60.427 61.300 -0.083 0.000 1.062 43 I CB 2.026 40.034 38.000 0.012 0.000 1.238 43 I HN 0.502 nan 8.210 nan 0.000 0.426 44 H N 5.894 125.028 119.070 0.108 0.000 2.970 44 H HA 0.586 5.142 4.556 0.001 0.000 0.226 44 H C -0.206 175.182 175.328 0.099 0.000 1.909 44 H CA -0.064 56.054 56.048 0.117 0.000 1.388 44 H CB 0.048 29.849 29.762 0.065 0.000 1.773 44 H HN 0.671 nan 8.280 nan 0.000 0.559 45 A N 2.531 125.447 122.820 0.161 0.000 2.612 45 A HA 0.541 4.862 4.320 0.001 0.000 0.293 45 A C -2.912 174.728 177.584 0.092 0.000 1.075 45 A CA -1.662 50.443 52.037 0.114 0.000 0.680 45 A CB 1.608 20.658 19.000 0.083 0.000 1.279 45 A HN 0.082 nan 8.150 nan 0.000 0.411 46 P HA 0.355 nan 4.420 nan 0.000 0.272 46 P C 0.885 178.206 177.300 0.035 0.000 1.230 46 P CA 0.544 63.667 63.100 0.040 0.000 0.788 46 P CB 0.920 32.640 31.700 0.032 0.000 0.949 47 A N 1.931 124.754 122.820 0.006 0.000 1.972 47 A HA -0.167 4.153 4.320 0.001 0.000 0.219 47 A C 2.076 179.704 177.584 0.074 0.000 1.169 47 A CA 2.132 54.181 52.037 0.019 0.000 0.635 47 A CB -1.774 17.193 19.000 -0.055 0.000 0.810 47 A HN 0.611 nan 8.150 nan 0.000 0.446 48 S N -0.607 115.123 115.700 0.050 0.000 2.469 48 S HA -0.082 4.388 4.470 0.001 0.000 0.238 48 S C 1.511 176.169 174.600 0.097 0.000 0.998 48 S CA 1.463 59.712 58.200 0.082 0.000 0.957 48 S CB -0.483 62.743 63.200 0.042 0.000 0.764 48 S HN 0.263 nan 8.310 nan 0.000 0.514 49 V N 0.616 120.576 119.914 0.076 0.000 2.795 49 V HA 0.073 4.194 4.120 0.001 0.000 0.243 49 V C 2.492 178.617 176.094 0.053 0.000 1.069 49 V CA 0.809 63.145 62.300 0.060 0.000 1.089 49 V CB -0.136 31.716 31.823 0.048 0.000 0.756 49 V HN 0.419 nan 8.190 nan 0.000 0.471 50 V N -0.169 119.787 119.914 0.069 0.000 2.323 50 V HA -0.242 3.879 4.120 0.001 0.000 0.244 50 V C 2.124 178.261 176.094 0.073 0.000 1.041 50 V CA 2.241 64.568 62.300 0.045 0.000 1.025 50 V CB -0.683 31.176 31.823 0.060 0.000 0.656 50 V HN 0.786 nan 8.190 nan 0.000 0.451 51 W N 2.247 123.519 121.300 -0.046 0.000 2.335 51 W HA -0.152 4.509 4.660 0.001 0.000 0.311 51 W C -0.612 175.886 176.519 -0.035 0.000 1.213 51 W CA 1.875 59.196 57.345 -0.040 0.000 1.274 51 W CB -1.509 27.930 29.460 -0.036 0.000 1.148 51 W HN 0.344 nan 8.180 nan 0.000 0.498 52 P HA -0.204 nan 4.420 nan 0.000 0.219 52 P C 1.841 178.971 177.300 -0.283 0.000 1.146 52 P CA 1.421 64.338 63.100 -0.305 0.000 0.808 52 P CB -0.319 31.322 31.700 -0.099 0.000 0.779 53 L N -1.121 119.981 121.223 -0.201 0.000 2.056 53 L HA -0.109 4.231 4.340 0.001 0.000 0.207 53 L C 2.251 179.002 176.870 -0.200 0.000 1.078 53 L CA 1.656 56.395 54.840 -0.169 0.000 0.749 53 L CB -1.525 40.405 42.059 -0.215 0.000 0.901 53 L HN -0.010 nan 8.230 nan 0.000 0.433 54 I N -0.743 119.647 120.570 -0.300 0.000 2.286 54 I HA -0.193 3.977 4.170 0.001 0.000 0.245 54 I C 2.595 178.535 176.117 -0.295 0.000 1.104 54 I CA 0.797 61.975 61.300 -0.203 0.000 1.397 54 I CB -0.910 37.008 38.000 -0.136 0.000 1.072 54 I HN 0.258 nan 8.210 nan 0.000 0.417 55 R N 1.674 121.752 120.500 -0.702 0.000 2.148 55 R HA -0.109 4.231 4.340 0.001 0.000 0.223 55 R C 1.257 177.375 176.300 -0.303 0.000 1.088 55 R CA 0.624 56.281 56.100 -0.738 0.000 0.985 55 R CB -0.485 29.050 30.300 -1.276 0.000 0.880 55 R HN -0.034 nan 8.270 nan 0.000 0.451 56 R N 0.862 121.217 120.500 -0.242 0.000 2.853 56 R HA -0.008 4.333 4.340 0.001 0.000 0.238 56 R C 0.375 176.646 176.300 -0.047 0.000 1.538 56 R CA -0.058 55.948 56.100 -0.157 0.000 1.166 56 R CB -1.348 28.814 30.300 -0.230 0.000 1.201 56 R HN 0.203 nan 8.270 nan 0.000 0.606 57 F N 1.795 121.659 119.950 -0.142 0.000 2.202 57 F HA -0.204 4.323 4.527 0.000 0.000 0.301 57 F C 1.429 177.167 175.800 -0.104 0.000 1.082 57 F CA 2.150 60.084 58.000 -0.111 0.000 1.313 57 F CB 0.162 39.111 39.000 -0.085 0.000 1.024 57 F HN 0.626 nan 8.300 nan 0.000 0.495 58 D N -1.413 118.927 120.400 -0.100 0.000 2.363 58 D HA -0.124 4.517 4.640 0.001 0.000 0.226 58 D C 0.643 176.846 176.300 -0.161 0.000 1.020 58 D CA 0.457 54.359 54.000 -0.164 0.000 0.892 58 D CB -1.188 39.580 40.800 -0.053 0.000 0.900 58 D HN 0.473 nan 8.370 nan 0.000 0.531 59 N N 0.214 118.829 118.700 -0.143 0.000 2.553 59 N HA 0.117 4.857 4.740 0.001 0.000 0.298 59 N C -1.780 173.678 175.510 -0.088 0.000 1.596 59 N CA -1.262 51.741 53.050 -0.078 0.000 0.910 59 N CB 0.852 39.343 38.487 0.007 0.000 1.336 59 N HN -0.052 nan 8.380 nan 0.000 0.497 60 P HA -0.155 nan 4.420 nan 0.000 0.222 60 P C 1.093 178.208 177.300 -0.308 0.000 1.147 60 P CA 1.027 63.957 63.100 -0.283 0.000 0.790 60 P CB 0.157 31.618 31.700 -0.398 0.000 0.780 61 E N 0.252 120.337 120.200 -0.193 0.000 2.333 61 E HA -0.188 4.162 4.350 0.001 0.000 0.198 61 E C 1.857 178.402 176.600 -0.092 0.000 1.007 61 E CA 0.590 56.899 56.400 -0.152 0.000 0.845 61 E CB -0.651 28.985 29.700 -0.108 0.000 0.766 61 E HN 0.117 nan 8.360 nan 0.000 0.507 62 R N 0.503 120.990 120.500 -0.021 0.000 2.127 62 R HA -0.156 4.185 4.340 0.001 0.000 0.238 62 R C 1.663 178.041 176.300 0.131 0.000 1.134 62 R CA 1.850 57.993 56.100 0.071 0.000 0.975 62 R CB -0.282 30.105 30.300 0.145 0.000 0.865 62 R HN 0.589 nan 8.270 nan 0.000 0.447 63 Y N -2.520 117.765 120.300 -0.025 0.000 2.540 63 Y HA 0.444 4.995 4.550 0.002 0.000 0.257 63 Y C -0.318 175.576 175.900 -0.009 0.000 1.090 63 Y CA -0.805 57.288 58.100 -0.011 0.000 1.242 63 Y CB 0.232 38.694 38.460 0.004 0.000 1.325 63 Y HN -0.334 nan 8.280 nan 0.000 0.544 64 K N 2.109 122.210 120.400 -0.497 0.000 2.285 64 K HA 0.069 4.389 4.320 0.001 0.000 0.286 64 K C 0.046 176.539 176.600 -0.179 0.000 1.072 64 K CA -0.298 55.771 56.287 -0.363 0.000 0.913 64 K CB 0.800 33.047 32.500 -0.422 0.000 1.067 64 K HN 0.323 nan 8.250 nan 0.000 0.479 65 H N 3.076 121.998 119.070 -0.245 0.000 2.289 65 H HA -0.189 4.368 4.556 0.001 0.000 0.294 65 H C 0.603 175.730 175.328 -0.335 0.000 1.095 65 H CA 2.079 57.916 56.048 -0.352 0.000 1.256 65 H CB 0.072 29.487 29.762 -0.578 0.000 1.359 65 H HN 0.638 nan 8.280 nan 0.000 0.487 66 F N -0.554 119.338 119.950 -0.097 0.000 2.765 66 F HA 0.185 4.713 4.527 0.001 0.000 0.302 66 F C 0.364 176.090 175.800 -0.123 0.000 1.111 66 F CA -0.503 57.426 58.000 -0.118 0.000 1.359 66 F CB 0.707 39.701 39.000 -0.010 0.000 1.097 66 F HN -0.084 nan 8.300 nan 0.000 0.577 67 V N 2.437 122.352 119.914 0.002 0.000 2.488 67 V HA 0.020 4.141 4.120 0.001 0.000 0.277 67 V C 0.907 176.959 176.094 -0.069 0.000 1.046 67 V CA -0.226 62.042 62.300 -0.054 0.000 0.986 67 V CB 1.202 32.949 31.823 -0.127 0.000 0.989 67 V HN 0.332 nan 8.190 nan 0.000 0.475 68 K N 4.587 124.955 120.400 -0.054 0.000 2.348 68 K HA 0.348 4.669 4.320 0.001 0.000 0.194 68 K C 0.465 177.030 176.600 -0.058 0.000 1.052 68 K CA -0.082 56.173 56.287 -0.053 0.000 1.004 68 K CB 0.766 33.245 32.500 -0.035 0.000 0.873 68 K HN 0.522 nan 8.250 nan 0.000 0.523 69 R N -0.010 120.450 120.500 -0.066 0.000 2.643 69 R HA 0.446 4.787 4.340 0.001 0.000 0.269 69 R C -1.838 174.408 176.300 -0.089 0.000 1.037 69 R CA -0.799 55.261 56.100 -0.067 0.000 0.894 69 R CB 2.112 32.381 30.300 -0.050 0.000 1.238 69 R HN 0.163 nan 8.270 nan 0.000 0.459 70 C N 1.963 121.206 119.300 -0.095 0.000 2.891 70 C HA 0.691 5.152 4.460 0.001 0.000 0.342 70 C C -1.359 173.572 174.990 -0.099 0.000 1.126 70 C CA -0.533 58.411 59.018 -0.124 0.000 1.322 70 C CB 1.534 29.166 27.740 -0.179 0.000 1.763 70 C HN 1.032 nan 8.230 nan 0.000 0.491 71 R N 4.091 124.534 120.500 -0.094 0.000 2.740 71 R HA 0.771 5.112 4.340 0.001 0.000 0.273 71 R C -1.966 174.298 176.300 -0.061 0.000 0.998 71 R CA -0.874 55.187 56.100 -0.065 0.000 0.900 71 R CB 1.223 31.500 30.300 -0.039 0.000 1.223 71 R HN 0.492 nan 8.270 nan 0.000 0.466 72 L N 3.617 124.821 121.223 -0.032 0.000 2.313 72 L HA 0.261 4.602 4.340 0.001 0.000 0.282 72 L C 0.890 177.772 176.870 0.019 0.000 1.092 72 L CA -0.116 54.730 54.840 0.009 0.000 0.831 72 L CB 1.135 43.216 42.059 0.037 0.000 1.159 72 L HN 0.853 nan 8.230 nan 0.000 0.442 73 I N -0.193 120.397 120.570 0.033 0.000 3.941 73 I HA 0.346 4.516 4.170 0.001 0.000 0.321 73 I C 0.479 176.620 176.117 0.041 0.000 1.284 73 I CA 0.046 61.364 61.300 0.030 0.000 1.226 73 I CB 0.467 38.483 38.000 0.026 0.000 1.045 73 I HN 0.524 nan 8.210 nan 0.000 0.420 74 S N 0.399 116.133 115.700 0.058 0.000 2.543 74 S HA 0.684 5.155 4.470 0.001 0.000 0.271 74 S C -0.235 174.401 174.600 0.060 0.000 1.148 74 S CA 0.278 58.509 58.200 0.053 0.000 0.914 74 S CB 1.177 64.408 63.200 0.051 0.000 1.096 74 S HN 1.061 nan 8.310 nan 0.000 0.471 75 G N 3.633 112.457 108.800 0.040 0.000 2.698 75 G HA2 -0.077 3.884 3.960 0.001 0.000 0.225 75 G HA3 -0.077 3.884 3.960 0.001 0.000 0.225 75 G C -0.505 174.417 174.900 0.037 0.000 1.345 75 G CA 0.496 45.615 45.100 0.031 0.000 0.871 75 G HN 1.154 nan 8.290 nan 0.000 0.540 76 D N -2.000 118.416 120.400 0.027 0.000 2.556 76 D HA 0.498 5.139 4.640 0.001 0.000 0.237 76 D C 1.397 177.716 176.300 0.031 0.000 1.296 76 D CA 1.085 55.102 54.000 0.030 0.000 0.807 76 D CB 0.354 41.164 40.800 0.017 0.000 1.084 76 D HN 2.119 nan 8.370 nan 0.000 0.510 77 G N -0.479 108.340 108.800 0.031 0.000 2.485 77 G HA2 -0.160 3.801 3.960 0.001 0.000 0.181 77 G HA3 -0.160 3.801 3.960 0.001 0.000 0.181 77 G C -0.252 174.615 174.900 -0.056 0.000 0.999 77 G CA -0.199 44.914 45.100 0.022 0.000 0.721 77 G HN 0.306 nan 8.290 nan 0.000 0.486 78 D N 0.224 120.584 120.400 -0.066 0.000 2.506 78 D HA 0.508 5.148 4.640 0.001 0.000 0.272 78 D C 1.023 177.240 176.300 -0.139 0.000 1.214 78 D CA -0.271 53.675 54.000 -0.090 0.000 1.067 78 D CB 1.751 42.519 40.800 -0.054 0.000 1.117 78 D HN 0.012 nan 8.370 nan 0.000 0.578 79 V N 0.473 120.315 119.914 -0.121 0.000 2.644 79 V HA 0.256 4.376 4.120 0.001 0.000 0.305 79 V C 1.568 177.612 176.094 -0.083 0.000 1.053 79 V CA 1.655 63.888 62.300 -0.112 0.000 1.186 79 V CB 0.493 32.279 31.823 -0.062 0.000 0.895 79 V HN 0.954 nan 8.190 nan 0.000 0.490 80 G N 3.624 112.373 108.800 -0.085 0.000 2.194 80 G HA2 -0.238 3.723 3.960 0.001 0.000 0.236 80 G HA3 -0.238 3.723 3.960 0.001 0.000 0.236 80 G C 0.377 175.255 174.900 -0.035 0.000 0.987 80 G CA 0.116 45.193 45.100 -0.038 0.000 0.635 80 G HN 0.783 nan 8.290 nan 0.000 0.520 81 S N -0.406 115.236 115.700 -0.096 0.000 2.572 81 S HA 0.511 4.981 4.470 0.001 0.000 0.279 81 S C 0.296 174.954 174.600 0.098 0.000 1.341 81 S CA 0.192 58.383 58.200 -0.016 0.000 1.043 81 S CB 2.057 65.237 63.200 -0.032 0.000 0.887 81 S HN 0.855 nan 8.310 nan 0.000 0.516 82 V N 3.810 123.855 119.914 0.218 0.000 2.588 82 V HA 0.519 4.639 4.120 0.001 0.000 0.304 82 V C -0.026 176.209 176.094 0.236 0.000 1.042 82 V CA -0.914 61.543 62.300 0.261 0.000 0.877 82 V CB 1.712 33.619 31.823 0.139 0.000 0.996 82 V HN 0.924 nan 8.190 nan 0.000 0.425 83 R N 2.493 123.099 120.500 0.177 0.000 2.664 83 R HA 0.792 5.132 4.340 0.001 0.000 0.286 83 R C -0.832 175.427 176.300 -0.068 0.000 0.967 83 R CA -0.817 55.246 56.100 -0.061 0.000 0.933 83 R CB 2.455 32.517 30.300 -0.397 0.000 1.146 83 R HN 0.649 nan 8.270 nan 0.000 0.468 84 E N 2.057 122.210 120.200 -0.078 0.000 2.113 84 E HA 0.278 4.628 4.350 0.001 0.000 0.273 84 E C -1.304 175.234 176.600 -0.104 0.000 0.924 84 E CA -0.822 55.537 56.400 -0.068 0.000 0.764 84 E CB 1.864 31.541 29.700 -0.039 0.000 1.104 84 E HN 0.398 nan 8.360 nan 0.000 0.406 85 V N 3.900 123.744 119.914 -0.116 0.000 2.435 85 V HA 0.375 4.495 4.120 0.001 0.000 0.290 85 V C -0.141 175.895 176.094 -0.097 0.000 1.030 85 V CA -0.572 61.649 62.300 -0.133 0.000 0.881 85 V CB 1.989 33.710 31.823 -0.170 0.000 0.983 85 V HN 0.710 nan 8.190 nan 0.000 0.445 86 T N 4.329 118.834 114.554 -0.082 0.000 2.779 86 T HA 0.586 4.936 4.350 0.001 0.000 0.280 86 T C -0.474 174.196 174.700 -0.050 0.000 0.987 86 T CA -0.268 61.798 62.100 -0.057 0.000 0.966 86 T CB 1.800 70.644 68.868 -0.040 0.000 0.933 86 T HN 0.380 nan 8.240 nan 0.000 0.442 87 V N 4.249 124.140 119.914 -0.038 0.000 2.994 87 V HA 0.601 4.722 4.120 0.001 0.000 0.318 87 V C 0.159 176.248 176.094 -0.007 0.000 1.085 87 V CA -1.410 60.879 62.300 -0.018 0.000 0.998 87 V CB 1.616 33.420 31.823 -0.031 0.000 1.063 87 V HN 0.884 nan 8.190 nan 0.000 0.447 88 I N 2.193 122.774 120.570 0.018 0.000 2.813 88 I HA 0.326 4.496 4.170 0.001 0.000 0.287 88 I C 0.721 176.828 176.117 -0.017 0.000 1.196 88 I CA -0.027 61.282 61.300 0.014 0.000 1.421 88 I CB 0.643 38.680 38.000 0.060 0.000 1.365 88 I HN 0.698 nan 8.210 nan 0.000 0.591 89 S N 3.305 118.999 115.700 -0.010 0.000 2.587 89 S HA 0.425 4.895 4.470 0.001 0.000 0.260 89 S C 1.191 175.770 174.600 -0.035 0.000 1.353 89 S CA -0.163 58.026 58.200 -0.018 0.000 0.995 89 S CB 0.777 63.971 63.200 -0.010 0.000 0.912 89 S HN 1.823 nan 8.310 nan 0.000 0.568 90 G N -0.570 108.206 108.800 -0.039 0.000 2.175 90 G HA2 -0.201 3.760 3.960 0.001 0.000 0.244 90 G HA3 -0.201 3.760 3.960 0.001 0.000 0.244 90 G C -0.139 174.716 174.900 -0.075 0.000 0.982 90 G CA 0.225 45.298 45.100 -0.045 0.000 0.641 90 G HN 0.645 nan 8.290 nan 0.000 0.527 91 L N -0.213 120.952 121.223 -0.097 0.000 2.416 91 L HA 0.499 4.840 4.340 0.001 0.000 0.263 91 L C -0.476 176.332 176.870 -0.104 0.000 1.065 91 L CA -1.993 52.777 54.840 -0.117 0.000 0.798 91 L CB 0.691 42.650 42.059 -0.167 0.000 1.267 91 L HN -0.147 nan 8.230 nan 0.000 0.467 92 P HA -0.068 nan 4.420 nan 0.000 0.216 92 P C -0.478 176.801 177.300 -0.034 0.000 1.150 92 P CA 0.876 63.877 63.100 -0.166 0.000 0.837 92 P CB 0.214 31.727 31.700 -0.313 0.000 0.786 93 A N -1.338 121.478 122.820 -0.006 0.000 2.386 93 A HA 0.543 4.864 4.320 0.001 0.000 0.308 93 A C 0.833 178.451 177.584 0.058 0.000 1.128 93 A CA 0.102 52.187 52.037 0.080 0.000 0.789 93 A CB 1.157 20.094 19.000 -0.106 0.000 1.325 93 A HN 0.014 nan 8.150 nan 0.000 0.437 94 S N -1.080 114.710 115.700 0.150 0.000 2.549 94 S HA 0.276 4.747 4.470 0.001 0.000 0.225 94 S C 0.611 175.197 174.600 -0.024 0.000 1.039 94 S CA 0.790 59.025 58.200 0.060 0.000 0.942 94 S CB -0.278 62.991 63.200 0.115 0.000 0.881 94 S HN 1.581 nan 8.310 nan 0.000 0.503 95 T N -1.010 113.445 114.554 -0.166 0.000 2.883 95 T HA 0.755 5.105 4.350 0.001 0.000 0.296 95 T C -0.982 173.550 174.700 -0.280 0.000 1.117 95 T CA -0.621 61.375 62.100 -0.173 0.000 1.006 95 T CB 1.916 70.736 68.868 -0.080 0.000 1.191 95 T HN 0.092 nan 8.240 nan 0.000 0.508 96 S N 0.167 115.769 115.700 -0.163 0.000 2.592 96 S HA 0.568 5.039 4.470 0.001 0.000 0.275 96 S C -1.165 173.397 174.600 -0.064 0.000 1.169 96 S CA -0.585 57.541 58.200 -0.123 0.000 0.958 96 S CB 1.419 64.558 63.200 -0.101 0.000 1.095 96 S HN 0.919 nan 8.310 nan 0.000 0.471 97 T N 4.527 119.070 114.554 -0.018 0.000 2.749 97 T HA 0.486 4.837 4.350 0.001 0.000 0.287 97 T C -0.691 174.063 174.700 0.090 0.000 0.970 97 T CA -0.488 61.626 62.100 0.024 0.000 0.980 97 T CB 0.893 69.781 68.868 0.034 0.000 0.924 97 T HN 0.614 nan 8.240 nan 0.000 0.456 98 E N 2.031 122.300 120.200 0.114 0.000 2.248 98 E HA 0.523 4.874 4.350 0.001 0.000 0.267 98 E C -0.469 176.357 176.600 0.377 0.000 0.877 98 E CA -0.904 55.645 56.400 0.249 0.000 0.759 98 E CB 2.549 32.315 29.700 0.111 0.000 1.182 98 E HN 0.341 nan 8.360 nan 0.000 0.418 99 R N 2.893 123.640 120.500 0.412 0.000 2.599 99 R HA 0.394 4.735 4.340 0.001 0.000 0.295 99 R C -1.070 175.357 176.300 0.211 0.000 0.963 99 R CA -0.680 55.594 56.100 0.291 0.000 0.883 99 R CB 1.078 31.483 30.300 0.175 0.000 1.171 99 R HN 0.499 nan 8.270 nan 0.000 0.450 100 L N 4.773 125.870 121.223 -0.209 0.000 2.325 100 L HA 0.144 4.484 4.340 0.001 0.000 0.284 100 L C 0.364 177.181 176.870 -0.088 0.000 1.089 100 L CA 0.044 54.662 54.840 -0.371 0.000 0.836 100 L CB 0.971 42.439 42.059 -0.986 0.000 1.184 100 L HN 0.840 nan 8.230 nan 0.000 0.444 101 E N 4.544 124.789 120.200 0.075 0.000 2.251 101 E HA 0.083 4.434 4.350 0.001 0.000 0.194 101 E C -0.616 176.108 176.600 0.205 0.000 0.964 101 E CA 0.509 56.988 56.400 0.131 0.000 0.868 101 E CB 0.745 30.545 29.700 0.167 0.000 0.828 101 E HN 0.461 nan 8.360 nan 0.000 0.481 102 F N 0.578 120.547 119.950 0.033 0.000 2.622 102 F HA 0.307 4.834 4.527 0.001 0.000 0.318 102 F C -1.643 174.198 175.800 0.069 0.000 1.135 102 F CA -1.139 56.888 58.000 0.045 0.000 1.015 102 F CB 1.391 40.423 39.000 0.054 0.000 1.275 102 F HN -0.254 nan 8.300 nan 0.000 0.457 103 V N 2.271 121.784 119.914 -0.667 0.000 2.733 103 V HA 0.629 4.749 4.120 0.001 0.000 0.306 103 V C -1.898 173.816 176.094 -0.634 0.000 1.084 103 V CA -0.490 61.568 62.300 -0.402 0.000 0.905 103 V CB 1.765 33.532 31.823 -0.095 0.000 1.010 103 V HN 0.790 nan 8.190 nan 0.000 0.424 104 D N 2.897 123.069 120.400 -0.380 0.000 2.420 104 D HA 0.338 4.978 4.640 0.001 0.000 0.255 104 D C 0.078 176.275 176.300 -0.172 0.000 1.185 104 D CA -0.153 53.697 54.000 -0.251 0.000 0.904 104 D CB 2.051 42.780 40.800 -0.118 0.000 1.102 104 D HN 0.637 nan 8.370 nan 0.000 0.534 105 D N 2.014 122.364 120.400 -0.083 0.000 2.219 105 D HA -0.118 4.523 4.640 0.001 0.000 0.205 105 D C 1.034 177.162 176.300 -0.287 0.000 0.970 105 D CA 0.718 54.661 54.000 -0.095 0.000 0.851 105 D CB 0.492 41.337 40.800 0.074 0.000 0.943 105 D HN 0.461 nan 8.370 nan 0.000 0.488 106 D N -0.168 120.112 120.400 -0.201 0.000 2.097 106 D HA -0.100 4.541 4.640 0.001 0.000 0.197 106 D C 1.530 177.556 176.300 -0.457 0.000 0.984 106 D CA 1.103 54.929 54.000 -0.289 0.000 0.826 106 D CB -0.226 40.427 40.800 -0.244 0.000 0.973 106 D HN 0.376 nan 8.370 nan 0.000 0.460 107 H N -0.573 118.322 119.070 -0.292 0.000 2.553 107 H HA 0.357 4.913 4.556 0.001 0.000 0.265 107 H C -0.089 174.928 175.328 -0.519 0.000 0.964 107 H CA 0.019 55.880 56.048 -0.312 0.000 1.156 107 H CB 0.309 29.957 29.762 -0.189 0.000 1.411 107 H HN -0.090 nan 8.280 nan 0.000 0.558 108 R N 0.106 120.163 120.500 -0.738 0.000 3.144 108 R HA -0.100 4.241 4.340 0.001 0.000 0.255 108 R C -1.437 174.394 176.300 -0.781 0.000 0.949 108 R CA 0.201 55.435 56.100 -1.442 0.000 0.649 108 R CB -2.071 27.551 30.300 -1.131 0.000 1.229 108 R HN 0.062 nan 8.270 nan 0.000 0.440 109 V N 1.734 121.362 119.914 -0.477 0.000 2.638 109 V HA 0.678 4.799 4.120 0.001 0.000 0.306 109 V C -0.006 176.264 176.094 0.294 0.000 1.052 109 V CA -0.816 61.442 62.300 -0.071 0.000 0.885 109 V CB 2.315 33.916 31.823 -0.369 0.000 0.999 109 V HN 0.329 nan 8.190 nan 0.000 0.424 110 L N 3.115 124.588 121.223 0.417 0.000 2.409 110 L HA 0.912 5.253 4.340 0.001 0.000 0.262 110 L C -0.662 176.444 176.870 0.393 0.000 0.992 110 L CA 0.026 55.118 54.840 0.421 0.000 0.817 110 L CB 2.408 44.704 42.059 0.394 0.000 1.350 110 L HN 0.722 nan 8.230 nan 0.000 0.411 111 S N 2.913 118.848 115.700 0.391 0.000 2.548 111 S HA 0.775 5.246 4.470 0.001 0.000 0.276 111 S C -1.203 173.602 174.600 0.342 0.000 1.129 111 S CA -0.508 57.882 58.200 0.317 0.000 0.931 111 S CB 1.153 64.503 63.200 0.249 0.000 1.068 111 S HN 0.559 nan 8.310 nan 0.000 0.480 112 F N 3.117 123.211 119.950 0.240 0.000 2.603 112 F HA 0.895 5.422 4.527 0.000 0.000 0.317 112 F C -0.670 175.263 175.800 0.221 0.000 1.066 112 F CA -1.071 57.073 58.000 0.241 0.000 0.941 112 F CB 1.288 40.509 39.000 0.368 0.000 1.291 112 F HN 0.744 nan 8.300 nan 0.000 0.472 113 R N 1.516 122.207 120.500 0.318 0.000 2.771 113 R HA 0.800 5.141 4.340 0.001 0.000 0.274 113 R C -2.130 174.396 176.300 0.376 0.000 0.987 113 R CA -1.100 55.114 56.100 0.190 0.000 0.908 113 R CB 1.792 32.156 30.300 0.105 0.000 1.213 113 R HN 0.602 nan 8.270 nan 0.000 0.468 114 V N 2.499 122.606 119.914 0.321 0.000 2.530 114 V HA 0.071 4.192 4.120 0.001 0.000 0.282 114 V C 0.728 176.925 176.094 0.172 0.000 1.048 114 V CA -0.182 62.280 62.300 0.270 0.000 0.997 114 V CB 1.409 33.372 31.823 0.234 0.000 0.987 114 V HN 0.748 nan 8.190 nan 0.000 0.477 115 V N 3.923 123.924 119.914 0.144 0.000 3.570 115 V HA 0.611 4.731 4.120 0.001 0.000 0.257 115 V C 0.777 176.917 176.094 0.077 0.000 1.272 115 V CA 1.337 63.699 62.300 0.105 0.000 1.079 115 V CB 0.547 32.433 31.823 0.105 0.000 0.829 115 V HN 0.945 nan 8.190 nan 0.000 0.454 116 G N -1.595 107.244 108.800 0.066 0.000 2.663 116 G HA2 0.443 4.404 3.960 0.001 0.000 0.299 116 G HA3 0.443 4.404 3.960 0.001 0.000 0.299 116 G C 0.216 175.121 174.900 0.009 0.000 1.372 116 G CA -0.219 44.908 45.100 0.045 0.000 0.781 116 G HN 0.937 nan 8.290 nan 0.000 0.491 117 G N 0.299 109.103 108.800 0.007 0.000 2.148 117 G HA2 -0.024 3.936 3.960 0.001 0.000 0.242 117 G HA3 -0.024 3.936 3.960 0.001 0.000 0.242 117 G C 0.426 175.184 174.900 -0.237 0.000 0.515 117 G CA 1.064 46.118 45.100 -0.076 0.000 1.030 117 G HN 0.881 nan 8.290 nan 0.000 0.423 118 E N 1.370 121.517 120.200 -0.087 0.000 2.723 118 E HA 0.242 4.593 4.350 0.001 0.000 0.219 118 E C 0.976 177.567 176.600 -0.016 0.000 1.060 118 E CA -0.499 55.865 56.400 -0.060 0.000 1.291 118 E CB 0.142 29.860 29.700 0.031 0.000 1.265 118 E HN 0.790 nan 8.360 nan 0.000 0.438 119 H N 1.179 120.245 119.070 -0.008 0.000 2.384 119 H HA -0.223 4.334 4.556 0.001 0.000 0.283 119 H C 2.188 177.499 175.328 -0.029 0.000 1.093 119 H CA 1.753 57.788 56.048 -0.021 0.000 1.165 119 H CB 0.039 29.780 29.762 -0.034 0.000 1.430 119 H HN 0.073 nan 8.280 nan 0.000 0.602 120 R N 0.943 121.490 120.500 0.078 0.000 2.080 120 R HA 0.096 4.437 4.340 0.001 0.000 0.222 120 R C 0.206 176.502 176.300 -0.006 0.000 1.107 120 R CA 0.377 56.478 56.100 0.002 0.000 0.980 120 R CB -0.016 30.245 30.300 -0.066 0.000 0.879 120 R HN 0.203 nan 8.270 nan 0.000 0.439 121 L N 3.194 124.415 121.223 -0.004 0.000 2.255 121 L HA 0.244 4.585 4.340 0.001 0.000 0.289 121 L C -0.175 176.731 176.870 0.060 0.000 1.046 121 L CA -0.410 54.446 54.840 0.025 0.000 0.816 121 L CB 1.244 43.323 42.059 0.033 0.000 1.197 121 L HN -0.206 nan 8.230 nan 0.000 0.427 122 K N 2.322 122.760 120.400 0.064 0.000 2.118 122 K HA 0.337 4.658 4.320 0.001 0.000 0.254 122 K C 0.206 176.853 176.600 0.079 0.000 0.961 122 K CA -0.804 55.523 56.287 0.067 0.000 0.876 122 K CB 1.202 33.730 32.500 0.046 0.000 1.077 122 K HN 0.481 nan 8.250 nan 0.000 0.440 123 N N 0.225 118.971 118.700 0.077 0.000 2.754 123 N HA -0.283 4.458 4.740 0.001 0.000 0.248 123 N C -1.067 174.467 175.510 0.041 0.000 1.093 123 N CA 0.433 53.513 53.050 0.050 0.000 0.699 123 N CB -1.559 36.937 38.487 0.015 0.000 1.016 123 N HN 0.514 nan 8.380 nan 0.000 0.552 124 Y N 1.850 122.140 120.300 -0.017 0.000 2.544 124 Y HA 0.236 4.787 4.550 0.001 0.000 0.330 124 Y C 0.429 176.272 175.900 -0.094 0.000 1.136 124 Y CA 0.418 58.490 58.100 -0.046 0.000 1.417 124 Y CB 0.542 38.993 38.460 -0.015 0.000 1.229 124 Y HN 0.051 nan 8.280 nan 0.000 0.532 125 K N 4.104 124.048 120.400 -0.760 0.000 2.498 125 K HA 0.616 4.936 4.320 0.001 0.000 0.254 125 K C -1.536 174.602 176.600 -0.770 0.000 0.933 125 K CA -0.632 55.290 56.287 -0.608 0.000 0.806 125 K CB 1.380 33.706 32.500 -0.289 0.000 1.301 125 K HN 0.727 nan 8.250 nan 0.000 0.432 126 S N 0.678 116.043 115.700 -0.559 0.000 2.627 126 S HA 0.733 5.203 4.470 0.001 0.000 0.283 126 S C -1.177 173.460 174.600 0.062 0.000 1.127 126 S CA -0.737 57.350 58.200 -0.189 0.000 0.863 126 S CB 1.928 65.042 63.200 -0.143 0.000 1.121 126 S HN 0.239 nan 8.310 nan 0.000 0.479 127 V N 1.224 121.281 119.914 0.239 0.000 2.686 127 V HA 0.680 4.801 4.120 0.001 0.000 0.306 127 V C -0.685 175.614 176.094 0.341 0.000 1.065 127 V CA -0.416 62.011 62.300 0.213 0.000 0.894 127 V CB 1.948 33.787 31.823 0.028 0.000 1.004 127 V HN 1.073 nan 8.190 nan 0.000 0.424 128 T N 3.166 117.918 114.554 0.331 0.000 2.848 128 T HA 0.653 5.004 4.350 0.001 0.000 0.285 128 T C -0.272 174.621 174.700 0.322 0.000 0.995 128 T CA -0.546 61.786 62.100 0.388 0.000 0.970 128 T CB 1.660 70.750 68.868 0.369 0.000 0.976 128 T HN 0.888 nan 8.240 nan 0.000 0.441 129 S N 1.333 117.234 115.700 0.336 0.000 2.566 129 S HA 0.838 5.308 4.470 0.001 0.000 0.298 129 S C -0.928 173.768 174.600 0.159 0.000 1.083 129 S CA -0.795 57.514 58.200 0.180 0.000 0.978 129 S CB 1.637 64.932 63.200 0.159 0.000 1.073 129 S HN 0.427 nan 8.310 nan 0.000 0.491 130 V N 2.276 122.226 119.914 0.060 0.000 2.409 130 V HA 0.492 4.613 4.120 0.001 0.000 0.290 130 V C -0.995 175.070 176.094 -0.049 0.000 1.017 130 V CA -0.635 61.699 62.300 0.056 0.000 0.841 130 V CB 0.889 32.793 31.823 0.135 0.000 1.003 130 V HN 0.949 nan 8.190 nan 0.000 0.426 131 N N 2.798 121.484 118.700 -0.024 0.000 2.372 131 N HA 0.451 5.192 4.740 0.001 0.000 0.285 131 N C -0.787 174.570 175.510 -0.255 0.000 1.008 131 N CA -0.590 52.367 53.050 -0.155 0.000 0.880 131 N CB 2.278 40.705 38.487 -0.100 0.000 1.239 131 N HN 0.760 nan 8.380 nan 0.000 0.484 132 E N 1.923 121.862 120.200 -0.435 0.000 2.242 132 E HA 0.463 4.813 4.350 0.001 0.000 0.275 132 E C -1.170 174.924 176.600 -0.842 0.000 1.002 132 E CA -0.364 55.775 56.400 -0.434 0.000 0.841 132 E CB 0.839 30.378 29.700 -0.267 0.000 1.109 132 E HN 0.335 nan 8.360 nan 0.000 0.394 133 F N 2.107 121.773 119.950 -0.473 0.000 2.613 133 F HA 0.414 4.941 4.527 0.001 0.000 0.314 133 F C -0.780 174.806 175.800 -0.357 0.000 1.075 133 F CA -1.044 56.669 58.000 -0.478 0.000 0.945 133 F CB 1.321 39.861 39.000 -0.766 0.000 1.310 133 F HN 0.295 nan 8.300 nan 0.000 0.467 134 L N 2.265 123.520 121.223 0.053 0.000 2.305 134 L HA 0.409 4.750 4.340 0.001 0.000 0.284 134 L C -0.291 176.695 176.870 0.192 0.000 1.013 134 L CA -0.265 54.634 54.840 0.098 0.000 0.819 134 L CB 1.191 43.282 42.059 0.053 0.000 1.227 134 L HN 0.646 nan 8.230 nan 0.000 0.417 135 N N 3.348 122.200 118.700 0.253 0.000 2.421 135 N HA -0.038 4.702 4.740 0.001 0.000 0.260 135 N C 0.767 176.352 175.510 0.126 0.000 1.173 135 N CA -0.158 53.023 53.050 0.218 0.000 0.960 135 N CB 0.692 39.310 38.487 0.219 0.000 1.273 135 N HN 0.786 nan 8.380 nan 0.000 0.497 136 Q N 2.834 122.695 119.800 0.102 0.000 2.096 136 Q HA -0.236 4.105 4.340 0.001 0.000 0.204 136 Q C 1.339 177.371 176.000 0.053 0.000 0.982 136 Q CA 2.167 58.011 55.803 0.069 0.000 0.850 136 Q CB 0.071 28.844 28.738 0.059 0.000 0.901 136 Q HN 0.768 nan 8.270 nan 0.000 0.422 137 D N -1.248 119.182 120.400 0.050 0.000 2.104 137 D HA -0.163 4.478 4.640 0.001 0.000 0.194 137 D C 1.720 178.041 176.300 0.035 0.000 0.994 137 D CA 1.652 55.674 54.000 0.036 0.000 0.830 137 D CB -0.517 40.300 40.800 0.028 0.000 0.959 137 D HN 0.229 nan 8.370 nan 0.000 0.452 138 S N -1.069 114.658 115.700 0.046 0.000 2.458 138 S HA 0.242 4.712 4.470 0.001 0.000 0.223 138 S C 1.732 176.360 174.600 0.047 0.000 1.019 138 S CA 1.272 59.498 58.200 0.042 0.000 0.937 138 S CB -0.355 62.874 63.200 0.048 0.000 0.788 138 S HN 0.658 nan 8.310 nan 0.000 0.511 139 G N 1.112 109.947 108.800 0.057 0.000 2.184 139 G HA2 -0.211 3.749 3.960 0.001 0.000 0.264 139 G HA3 -0.211 3.749 3.960 0.001 0.000 0.264 139 G C -0.074 174.866 174.900 0.067 0.000 0.975 139 G CA 0.469 45.601 45.100 0.053 0.000 0.642 139 G HN 0.470 nan 8.290 nan 0.000 0.536 140 K N 0.895 121.349 120.400 0.090 0.000 2.172 140 K HA 0.630 4.950 4.320 0.001 0.000 0.276 140 K C 0.816 177.519 176.600 0.173 0.000 1.013 140 K CA -0.127 56.228 56.287 0.114 0.000 0.913 140 K CB 2.259 34.825 32.500 0.111 0.000 1.055 140 K HN 0.796 nan 8.250 nan 0.000 0.461 141 V N 0.660 120.667 119.914 0.155 0.000 3.134 141 V HA 0.714 4.834 4.120 0.001 0.000 0.313 141 V C -0.668 175.587 176.094 0.269 0.000 1.069 141 V CA -0.414 61.972 62.300 0.145 0.000 1.048 141 V CB 0.737 32.588 31.823 0.048 0.000 1.119 141 V HN 0.833 nan 8.190 nan 0.000 0.461 142 Y N -1.066 119.313 120.300 0.131 0.000 2.656 142 Y HA 0.818 5.368 4.550 0.001 0.000 0.334 142 Y C -0.700 175.277 175.900 0.129 0.000 1.179 142 Y CA -0.882 57.281 58.100 0.105 0.000 1.050 142 Y CB 1.181 39.680 38.460 0.066 0.000 1.308 142 Y HN 0.664 nan 8.280 nan 0.000 0.456 143 T N 2.020 116.673 114.554 0.165 0.000 2.863 143 T HA 0.621 4.971 4.350 0.001 0.000 0.285 143 T C -1.338 173.492 174.700 0.217 0.000 1.009 143 T CA -0.711 61.454 62.100 0.107 0.000 0.989 143 T CB 1.704 70.615 68.868 0.073 0.000 1.004 143 T HN 0.588 nan 8.240 nan 0.000 0.455 144 V N 3.567 123.625 119.914 0.240 0.000 2.357 144 V HA 0.394 4.515 4.120 0.001 0.000 0.284 144 V C -0.139 176.048 176.094 0.154 0.000 1.018 144 V CA -0.754 61.677 62.300 0.218 0.000 0.841 144 V CB 1.556 33.542 31.823 0.273 0.000 0.991 144 V HN 0.708 nan 8.190 nan 0.000 0.437 145 V N 6.890 126.873 119.914 0.115 0.000 2.407 145 V HA 0.441 4.561 4.120 0.001 0.000 0.278 145 V C -0.035 176.114 176.094 0.091 0.000 1.037 145 V CA -0.381 61.986 62.300 0.112 0.000 0.900 145 V CB 1.424 33.308 31.823 0.102 0.000 0.983 145 V HN 0.615 nan 8.190 nan 0.000 0.459 146 L N 4.697 125.971 121.223 0.086 0.000 2.322 146 L HA 0.650 4.991 4.340 0.001 0.000 0.281 146 L C -0.174 176.726 176.870 0.051 0.000 1.014 146 L CA -0.272 54.548 54.840 -0.034 0.000 0.815 146 L CB 1.843 43.752 42.059 -0.249 0.000 1.247 146 L HN 0.684 nan 8.230 nan 0.000 0.421 147 E N 2.346 122.584 120.200 0.062 0.000 2.244 147 E HA 0.417 4.768 4.350 0.001 0.000 0.260 147 E C -1.165 175.557 176.600 0.204 0.000 0.884 147 E CA -0.433 56.096 56.400 0.215 0.000 0.777 147 E CB 1.648 31.509 29.700 0.267 0.000 1.197 147 E HN 0.604 nan 8.360 nan 0.000 0.416 148 S N 3.042 118.927 115.700 0.307 0.000 2.578 148 S HA 0.746 5.217 4.470 0.001 0.000 0.301 148 S C -0.817 174.015 174.600 0.387 0.000 1.091 148 S CA -0.678 57.697 58.200 0.290 0.000 1.032 148 S CB 0.884 64.294 63.200 0.351 0.000 1.064 148 S HN 0.535 nan 8.310 nan 0.000 0.508 149 Y N -1.674 118.734 120.300 0.181 0.000 2.615 149 Y HA 0.840 5.390 4.550 0.001 0.000 0.341 149 Y C -0.571 175.016 175.900 -0.521 0.000 1.089 149 Y CA -1.005 56.973 58.100 -0.203 0.000 1.049 149 Y CB 1.290 39.579 38.460 -0.285 0.000 1.296 149 Y HN 0.732 nan 8.280 nan 0.000 0.470 150 T N 1.427 115.497 114.554 -0.806 0.000 2.876 150 T HA 0.737 5.087 4.350 0.001 0.000 0.289 150 T C -2.053 172.480 174.700 -0.278 0.000 1.014 150 T CA -0.540 61.166 62.100 -0.657 0.000 0.986 150 T CB 1.330 69.556 68.868 -1.070 0.000 1.021 150 T HN 1.071 nan 8.240 nan 0.000 0.458 151 V N 3.537 123.438 119.914 -0.022 0.000 3.048 151 V HA 0.446 4.566 4.120 0.001 0.000 0.303 151 V C -1.460 174.670 176.094 0.060 0.000 1.214 151 V CA -0.905 61.442 62.300 0.079 0.000 0.984 151 V CB 2.439 34.423 31.823 0.269 0.000 1.054 151 V HN 0.996 nan 8.190 nan 0.000 0.430 152 D N 4.856 125.286 120.400 0.050 0.000 2.424 152 D HA 0.287 4.928 4.640 0.001 0.000 0.244 152 D C 0.195 176.524 176.300 0.050 0.000 1.134 152 D CA 0.112 54.133 54.000 0.037 0.000 0.881 152 D CB 0.819 41.637 40.800 0.029 0.000 1.191 152 D HN 0.347 nan 8.370 nan 0.000 0.445 153 I N 4.206 124.800 120.570 0.040 0.000 2.436 153 I HA 0.117 4.287 4.170 0.001 0.000 0.289 153 I C -1.885 174.246 176.117 0.023 0.000 1.083 153 I CA -1.746 59.577 61.300 0.039 0.000 1.372 153 I CB -0.163 37.858 38.000 0.034 0.000 1.408 153 I HN 0.019 nan 8.210 nan 0.000 0.516 154 P HA 0.089 nan 4.420 nan 0.000 0.272 154 P C -0.167 177.132 177.300 -0.001 0.000 1.223 154 P CA -0.440 62.661 63.100 0.002 0.000 0.784 154 P CB 0.558 32.248 31.700 -0.016 0.000 0.923 155 E N 1.315 121.513 120.200 -0.002 0.000 2.729 155 E HA 0.199 4.550 4.350 0.001 0.000 0.246 155 E C 1.387 177.983 176.600 -0.007 0.000 0.984 155 E CA 1.917 58.315 56.400 -0.003 0.000 0.951 155 E CB -0.901 28.796 29.700 -0.004 0.000 0.914 155 E HN 0.699 nan 8.360 nan 0.000 0.509 156 G N 4.020 112.818 108.800 -0.004 0.000 2.317 156 G HA2 -0.290 3.671 3.960 0.001 0.000 0.227 156 G HA3 -0.290 3.671 3.960 0.001 0.000 0.227 156 G C 0.239 175.136 174.900 -0.004 0.000 1.042 156 G CA 0.003 45.100 45.100 -0.006 0.000 0.623 156 G HN 0.583 nan 8.290 nan 0.000 0.509 157 N N 0.942 119.639 118.700 -0.006 0.000 2.467 157 N HA 0.527 5.267 4.740 0.001 0.000 0.262 157 N C 0.353 175.869 175.510 0.010 0.000 1.234 157 N CA 0.722 53.770 53.050 -0.003 0.000 0.952 157 N CB 1.047 39.527 38.487 -0.011 0.000 1.158 157 N HN 0.364 nan 8.380 nan 0.000 0.463 158 T N -1.210 113.355 114.554 0.017 0.000 2.902 158 T HA 0.091 4.442 4.350 0.001 0.000 0.280 158 T C 1.182 175.905 174.700 0.039 0.000 0.992 158 T CA -0.463 61.652 62.100 0.026 0.000 1.015 158 T CB 0.740 69.624 68.868 0.027 0.000 1.044 158 T HN 0.564 nan 8.240 nan 0.000 0.520 159 E N 0.994 121.219 120.200 0.041 0.000 2.077 159 E HA -0.149 4.201 4.350 0.001 0.000 0.193 159 E C 1.720 178.362 176.600 0.070 0.000 0.989 159 E CA 1.522 57.956 56.400 0.055 0.000 0.800 159 E CB 0.052 29.779 29.700 0.044 0.000 0.746 159 E HN 0.788 nan 8.360 nan 0.000 0.452 160 E N 0.219 120.454 120.200 0.058 0.000 2.077 160 E HA -0.189 4.162 4.350 0.001 0.000 0.193 160 E C 1.800 178.448 176.600 0.080 0.000 0.989 160 E CA 1.278 57.716 56.400 0.064 0.000 0.800 160 E CB -0.025 29.704 29.700 0.048 0.000 0.746 160 E HN 0.291 nan 8.360 nan 0.000 0.452 161 D N -0.091 120.352 120.400 0.072 0.000 2.117 161 D HA -0.133 4.508 4.640 0.001 0.000 0.198 161 D C 2.258 178.630 176.300 0.121 0.000 0.982 161 D CA 1.952 56.001 54.000 0.082 0.000 0.828 161 D CB -0.487 40.343 40.800 0.050 0.000 0.967 161 D HN 0.270 nan 8.370 nan 0.000 0.464 162 T N -1.199 113.423 114.554 0.114 0.000 2.777 162 T HA -0.155 4.195 4.350 0.001 0.000 0.266 162 T C 1.897 176.731 174.700 0.223 0.000 1.040 162 T CA 1.419 63.613 62.100 0.157 0.000 1.141 162 T CB -0.158 68.787 68.868 0.128 0.000 0.868 162 T HN 0.058 nan 8.240 nan 0.000 0.444 163 K N 0.280 120.801 120.400 0.202 0.000 2.026 163 K HA -0.093 4.228 4.320 0.001 0.000 0.208 163 K C 2.446 179.168 176.600 0.203 0.000 1.048 163 K CA 1.615 58.048 56.287 0.243 0.000 0.929 163 K CB -0.354 32.252 32.500 0.176 0.000 0.713 163 K HN 0.304 nan 8.250 nan 0.000 0.439 164 M N 0.437 120.132 119.600 0.158 0.000 2.082 164 M HA -0.170 4.310 4.480 0.001 0.000 0.258 164 M C 1.789 178.168 176.300 0.132 0.000 1.069 164 M CA 1.659 57.037 55.300 0.129 0.000 1.102 164 M CB -0.632 32.036 32.600 0.113 0.000 1.336 164 M HN 0.299 nan 8.290 nan 0.000 0.404 165 F N -0.290 119.686 119.950 0.043 0.000 2.075 165 F HA -0.156 4.372 4.527 0.001 0.000 0.297 165 F C 1.864 177.668 175.800 0.006 0.000 1.113 165 F CA 2.067 60.079 58.000 0.019 0.000 1.218 165 F CB -0.676 38.322 39.000 -0.004 0.000 0.984 165 F HN 0.011 nan 8.300 nan 0.000 0.472 166 V N 0.559 120.471 119.914 -0.005 0.000 2.358 166 V HA -0.279 3.841 4.120 0.001 0.000 0.246 166 V C 2.066 178.055 176.094 -0.175 0.000 1.047 166 V CA 2.144 64.315 62.300 -0.214 0.000 1.035 166 V CB -0.816 30.808 31.823 -0.332 0.000 0.658 166 V HN 0.271 nan 8.190 nan 0.000 0.452 167 D N 0.136 120.555 120.400 0.031 0.000 2.123 167 D HA -0.144 4.496 4.640 0.001 0.000 0.196 167 D C 2.296 178.596 176.300 -0.001 0.000 0.992 167 D CA 1.861 55.920 54.000 0.099 0.000 0.833 167 D CB -0.486 40.397 40.800 0.138 0.000 0.954 167 D HN 0.403 nan 8.370 nan 0.000 0.455 168 T N 0.423 114.937 114.554 -0.067 0.000 2.652 168 T HA -0.126 4.224 4.350 0.001 0.000 0.267 168 T C 2.253 176.873 174.700 -0.133 0.000 1.039 168 T CA 1.176 63.216 62.100 -0.100 0.000 1.153 168 T CB -0.488 68.312 68.868 -0.113 0.000 0.863 168 T HN -0.020 nan 8.240 nan 0.000 0.428 169 V N 1.221 121.001 119.914 -0.224 0.000 2.287 169 V HA -0.160 3.960 4.120 0.001 0.000 0.248 169 V C 2.698 178.756 176.094 -0.060 0.000 1.053 169 V CA 1.426 63.647 62.300 -0.132 0.000 1.027 169 V CB -0.796 30.886 31.823 -0.235 0.000 0.646 169 V HN 0.317 nan 8.190 nan 0.000 0.447 170 V N -0.041 119.850 119.914 -0.038 0.000 2.343 170 V HA -0.270 3.851 4.120 0.001 0.000 0.247 170 V C 2.470 178.602 176.094 0.063 0.000 1.051 170 V CA 2.304 64.640 62.300 0.060 0.000 1.036 170 V CB -0.702 31.199 31.823 0.130 0.000 0.654 170 V HN 0.513 nan 8.190 nan 0.000 0.451 171 K N 0.407 120.822 120.400 0.026 0.000 2.057 171 K HA -0.100 4.220 4.320 0.001 0.000 0.207 171 K C 1.922 178.508 176.600 -0.023 0.000 1.049 171 K CA 1.534 57.830 56.287 0.015 0.000 0.931 171 K CB -0.577 31.924 32.500 0.001 0.000 0.714 171 K HN 0.395 nan 8.250 nan 0.000 0.440 172 L N 0.744 121.910 121.223 -0.095 0.000 2.042 172 L HA -0.247 4.093 4.340 0.001 0.000 0.210 172 L C 1.909 178.734 176.870 -0.074 0.000 1.076 172 L CA 1.367 56.090 54.840 -0.195 0.000 0.749 172 L CB -0.584 41.199 42.059 -0.461 0.000 0.893 172 L HN 0.280 nan 8.230 nan 0.000 0.432 173 N N 0.000 118.704 118.700 0.006 0.000 2.106 173 N HA -0.129 4.611 4.740 0.001 0.000 0.188 173 N C 1.902 177.557 175.510 0.240 0.000 1.029 173 N CA 1.222 54.349 53.050 0.127 0.000 0.848 173 N CB -0.357 38.215 38.487 0.143 0.000 1.007 173 N HN 0.287 nan 8.380 nan 0.000 0.423 174 L N 0.985 122.310 121.223 0.171 0.000 2.201 174 L HA -0.107 4.234 4.340 0.001 0.000 0.212 174 L C 2.216 179.135 176.870 0.083 0.000 1.105 174 L CA 0.913 55.836 54.840 0.137 0.000 0.775 174 L CB -0.357 41.769 42.059 0.112 0.000 0.913 174 L HN 0.219 nan 8.230 nan 0.000 0.440 175 Q N 0.070 119.904 119.800 0.057 0.000 2.119 175 Q HA -0.227 4.114 4.340 0.001 0.000 0.201 175 Q C 2.185 178.216 176.000 0.051 0.000 0.972 175 Q CA 1.335 57.158 55.803 0.034 0.000 0.847 175 Q CB -0.001 28.737 28.738 0.000 0.000 0.903 175 Q HN 0.362 nan 8.270 nan 0.000 0.433 176 K N 0.667 121.115 120.400 0.079 0.000 2.155 176 K HA -0.136 4.184 4.320 0.001 0.000 0.203 176 K C 2.012 178.686 176.600 0.122 0.000 1.052 176 K CA 0.444 56.792 56.287 0.102 0.000 0.948 176 K CB -0.003 32.572 32.500 0.125 0.000 0.728 176 K HN 0.074 nan 8.250 nan 0.000 0.448 177 L N 0.711 122.017 121.223 0.139 0.000 2.042 177 L HA -0.056 4.285 4.340 0.001 0.000 0.210 177 L C 2.069 178.935 176.870 -0.007 0.000 1.076 177 L CA 2.309 57.148 54.840 -0.003 0.000 0.749 177 L CB -0.950 41.007 42.059 -0.171 0.000 0.893 177 L HN 0.256 nan 8.230 nan 0.000 0.432 178 G N -1.099 107.714 108.800 0.021 0.000 2.418 178 G HA2 -0.199 3.761 3.960 0.001 0.000 0.217 178 G HA3 -0.199 3.761 3.960 0.001 0.000 0.217 178 G C 1.509 176.433 174.900 0.039 0.000 1.158 178 G CA 1.071 46.188 45.100 0.028 0.000 0.771 178 G HN 0.338 nan 8.290 nan 0.000 0.545 179 V N 1.589 121.529 119.914 0.043 0.000 2.295 179 V HA -0.135 3.985 4.120 0.001 0.000 0.246 179 V C 3.340 179.458 176.094 0.041 0.000 1.049 179 V CA 2.062 64.388 62.300 0.043 0.000 1.024 179 V CB -0.957 30.890 31.823 0.041 0.000 0.648 179 V HN 0.483 nan 8.190 nan 0.000 0.447 180 A N 0.129 122.975 122.820 0.042 0.000 1.883 180 A HA -0.171 4.150 4.320 0.001 0.000 0.217 180 A C 2.421 180.023 177.584 0.029 0.000 1.186 180 A CA 2.349 54.408 52.037 0.038 0.000 0.624 180 A CB -0.924 18.105 19.000 0.049 0.000 0.822 180 A HN 0.594 nan 8.150 nan 0.000 0.444 181 A N -1.868 120.965 122.820 0.021 0.000 1.972 181 A HA -0.085 4.236 4.320 0.001 0.000 0.219 181 A C 2.341 179.951 177.584 0.042 0.000 1.169 181 A CA 2.345 54.398 52.037 0.026 0.000 0.635 181 A CB -1.005 18.006 19.000 0.019 0.000 0.810 181 A HN 0.488 nan 8.150 nan 0.000 0.446 182 T N -1.346 113.238 114.554 0.050 0.000 3.035 182 T HA 0.018 4.369 4.350 0.001 0.000 0.259 182 T C 1.508 176.237 174.700 0.048 0.000 1.078 182 T CA 1.967 64.104 62.100 0.062 0.000 1.132 182 T CB -0.193 68.723 68.868 0.080 0.000 0.900 182 T HN 0.719 nan 8.240 nan 0.000 0.480 183 S N -1.137 114.586 115.700 0.039 0.000 2.733 183 S HA 0.656 5.127 4.470 0.001 0.000 0.270 183 S C 0.282 174.896 174.600 0.025 0.000 1.062 183 S CA -0.051 58.167 58.200 0.030 0.000 1.256 183 S CB 0.346 63.563 63.200 0.029 0.000 1.187 183 S HN 0.446 nan 8.310 nan 0.000 0.666 184 A N 2.217 125.052 122.820 0.026 0.000 2.311 184 A HA 0.884 5.205 4.320 0.001 0.000 0.334 184 A C -2.889 174.708 177.584 0.020 0.000 1.139 184 A CA -1.786 50.264 52.037 0.021 0.000 0.830 184 A CB -0.154 18.860 19.000 0.023 0.000 1.234 184 A HN 0.277 nan 8.150 nan 0.000 0.483 185 P HA 0.268 nan 4.420 nan 0.000 0.271 185 P C -0.225 177.087 177.300 0.020 0.000 1.218 185 P CA 0.129 63.236 63.100 0.012 0.000 0.780 185 P CB 0.333 32.033 31.700 -0.000 0.000 0.901 186 M N 0.878 120.495 119.600 0.029 0.000 2.226 186 M HA 0.101 4.582 4.480 0.001 0.000 0.324 186 M C 0.852 177.190 176.300 0.064 0.000 1.112 186 M CA -0.193 55.138 55.300 0.051 0.000 1.176 186 M CB -0.039 32.592 32.600 0.052 0.000 1.430 186 M HN 0.452 nan 8.290 nan 0.000 0.462 187 H N 1.676 120.743 119.070 -0.005 0.000 3.094 187 H HA -0.070 4.486 4.556 0.001 0.000 0.320 187 H C 0.048 175.373 175.328 -0.006 0.000 1.000 187 H CA 0.605 56.649 56.048 -0.007 0.000 1.413 187 H CB 0.302 30.056 29.762 -0.014 0.000 1.405 187 H HN 0.506 nan 8.280 nan 0.000 0.586 188 D N 0.000 120.265 120.400 -0.224 0.000 6.856 188 D HA 0.000 4.641 4.640 0.001 0.000 0.175 188 D CA 0.000 53.943 54.000 -0.094 0.000 0.868 188 D CB 0.000 40.677 40.800 -0.205 0.000 0.688 188 D HN 0.000 nan 8.370 nan 0.000 0.683