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 1v7n_1_M DATA FIRST_RESID 1 DATA SEQUENCE QVVLTQSPGI MSASPGEKVT ITcSASSSVS YMYWFQQKPG TSPKLWIYST DATA SEQUENCE SNLASGVPAR FRGSGSGTSY SLTISRMEAE DAATYYcQQR SGYPRTFGGG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.976 176.000 -0.041 0.000 1.003 1 Q CA 0.000 55.785 55.803 -0.031 0.000 1.022 1 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 2 V N 1.552 121.428 119.914 -0.063 0.000 2.485 2 V HA 0.144 4.264 4.120 0.000 0.000 0.287 2 V C 0.504 176.559 176.094 -0.065 0.000 1.022 2 V CA 0.133 62.391 62.300 -0.070 0.000 1.067 2 V CB 1.245 33.008 31.823 -0.100 0.000 0.967 2 V HN 0.212 nan 8.190 nan 0.000 0.479 3 V N 7.450 127.336 119.914 -0.047 0.000 2.350 3 V HA 0.355 4.475 4.120 0.000 0.000 0.276 3 V C 0.083 176.157 176.094 -0.034 0.000 1.028 3 V CA -0.411 61.870 62.300 -0.032 0.000 0.860 3 V CB 1.431 33.246 31.823 -0.014 0.000 0.990 3 V HN 0.612 nan 8.190 nan 0.000 0.453 4 L N 5.212 126.415 121.223 -0.033 0.000 2.276 4 L HA 0.532 4.872 4.340 0.000 0.000 0.286 4 L C 0.175 177.047 176.870 0.003 0.000 1.061 4 L CA -0.042 54.776 54.840 -0.037 0.000 0.807 4 L CB 1.262 43.283 42.059 -0.063 0.000 1.177 4 L HN 0.499 nan 8.230 nan 0.000 0.429 5 T N 2.963 117.525 114.554 0.013 0.000 2.812 5 T HA 0.355 4.705 4.350 0.000 0.000 0.282 5 T C -0.462 174.271 174.700 0.056 0.000 0.990 5 T CA -0.529 61.592 62.100 0.034 0.000 0.960 5 T CB 1.799 70.686 68.868 0.030 0.000 0.948 5 T HN 0.491 nan 8.240 nan 0.000 0.438 6 Q N 1.440 121.282 119.800 0.071 0.000 2.322 6 Q HA 0.349 4.689 4.340 0.000 0.000 0.265 6 Q C 1.190 177.250 176.000 0.100 0.000 0.985 6 Q CA -0.496 55.374 55.803 0.111 0.000 0.849 6 Q CB 1.887 30.702 28.738 0.128 0.000 1.274 6 Q HN 0.808 nan 8.270 nan 0.000 0.449 7 S N 3.892 119.663 115.700 0.118 0.000 2.377 7 S HA -0.065 4.405 4.470 0.000 0.000 0.224 7 S C -1.257 173.381 174.600 0.063 0.000 1.042 7 S CA 1.066 59.319 58.200 0.088 0.000 1.086 7 S CB -0.611 62.645 63.200 0.095 0.000 0.995 7 S HN 0.604 nan 8.310 nan 0.000 0.428 8 P HA 0.511 nan 4.420 nan 0.000 0.304 8 P C 0.554 177.879 177.300 0.043 0.000 1.385 8 P CA -0.421 62.706 63.100 0.045 0.000 0.896 8 P CB 1.220 32.945 31.700 0.042 0.000 0.958 9 G N 3.485 112.303 108.800 0.030 0.000 2.404 9 G HA2 0.025 3.985 3.960 0.000 0.000 0.215 9 G HA3 0.025 3.985 3.960 0.000 0.000 0.215 9 G C 0.445 175.351 174.900 0.011 0.000 1.174 9 G CA 0.319 45.431 45.100 0.019 0.000 0.780 9 G HN 0.495 nan 8.290 nan 0.000 0.537 10 I N 0.435 121.013 120.570 0.012 0.000 2.608 10 I HA 0.566 4.736 4.170 0.000 0.000 0.295 10 I C -0.461 175.671 176.117 0.025 0.000 1.049 10 I CA -0.651 60.658 61.300 0.014 0.000 1.063 10 I CB 2.173 40.174 38.000 0.001 0.000 1.248 10 I HN 0.244 nan 8.210 nan 0.000 0.424 11 M N 4.471 124.093 119.600 0.037 0.000 2.490 11 M HA 0.524 5.004 4.480 0.000 0.000 0.286 11 M C -2.011 174.323 176.300 0.056 0.000 1.185 11 M CA -0.356 54.968 55.300 0.042 0.000 0.912 11 M CB 2.495 35.117 32.600 0.036 0.000 1.744 11 M HN 0.543 nan 8.290 nan 0.000 0.494 12 S N 2.440 118.175 115.700 0.058 0.000 2.594 12 S HA 0.926 5.396 4.470 0.000 0.000 0.296 12 S C -1.029 173.602 174.600 0.052 0.000 1.124 12 S CA -0.081 58.162 58.200 0.072 0.000 1.011 12 S CB 1.805 65.073 63.200 0.113 0.000 1.016 12 S HN 1.252 nan 8.310 nan 0.000 0.485 13 A N 3.168 126.011 122.820 0.038 0.000 2.324 13 A HA 0.798 5.118 4.320 0.000 0.000 0.330 13 A C 0.309 177.896 177.584 0.006 0.000 1.165 13 A CA -0.707 51.339 52.037 0.016 0.000 0.813 13 A CB 1.031 20.032 19.000 0.003 0.000 1.197 13 A HN 0.890 nan 8.150 nan 0.000 0.484 14 S N 2.541 118.240 115.700 -0.002 0.000 2.576 14 S HA 0.422 4.892 4.470 0.000 0.000 0.276 14 S C -2.436 172.146 174.600 -0.031 0.000 1.339 14 S CA -0.639 57.552 58.200 -0.016 0.000 1.039 14 S CB 0.291 63.486 63.200 -0.009 0.000 0.902 14 S HN 0.600 nan 8.310 nan 0.000 0.516 15 P HA 0.249 nan 4.420 nan 0.000 0.276 15 P C 0.754 178.029 177.300 -0.041 0.000 1.243 15 P CA 0.429 63.502 63.100 -0.046 0.000 0.768 15 P CB 0.312 31.978 31.700 -0.056 0.000 0.856 16 G N 1.798 110.571 108.800 -0.046 0.000 2.175 16 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 16 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 16 G C 0.089 174.962 174.900 -0.046 0.000 0.982 16 G CA 0.234 45.306 45.100 -0.047 0.000 0.641 16 G HN 0.699 nan 8.290 nan 0.000 0.527 17 E N 0.440 120.614 120.200 -0.043 0.000 2.318 17 E HA 0.606 4.956 4.350 0.000 0.000 0.265 17 E C 0.395 176.965 176.600 -0.050 0.000 1.069 17 E CA -0.674 55.704 56.400 -0.038 0.000 0.893 17 E CB 0.569 30.254 29.700 -0.026 0.000 1.076 17 E HN 0.275 nan 8.360 nan 0.000 0.414 18 K N 2.036 122.408 120.400 -0.047 0.000 2.205 18 K HA 0.363 4.683 4.320 0.000 0.000 0.279 18 K C -1.611 174.954 176.600 -0.058 0.000 1.027 18 K CA -0.558 55.693 56.287 -0.061 0.000 0.932 18 K CB 1.315 33.783 32.500 -0.053 0.000 1.032 18 K HN 0.300 nan 8.250 nan 0.000 0.466 19 V N 3.228 123.096 119.914 -0.077 0.000 2.760 19 V HA 0.521 4.641 4.120 0.000 0.000 0.309 19 V C -1.312 174.732 176.094 -0.084 0.000 1.077 19 V CA -0.458 61.802 62.300 -0.067 0.000 0.910 19 V CB 2.234 34.025 31.823 -0.054 0.000 1.008 19 V HN 0.993 nan 8.190 nan 0.000 0.424 20 T N 6.049 120.564 114.554 -0.065 0.000 3.032 20 T HA 0.724 5.074 4.350 0.000 0.000 0.312 20 T C -1.331 173.341 174.700 -0.047 0.000 1.078 20 T CA -0.269 61.788 62.100 -0.071 0.000 1.028 20 T CB 1.038 69.875 68.868 -0.050 0.000 1.091 20 T HN 0.403 nan 8.240 nan 0.000 0.457 21 I N 3.490 124.020 120.570 -0.066 0.000 2.530 21 I HA 0.486 4.656 4.170 0.000 0.000 0.297 21 I C 0.572 176.736 176.117 0.079 0.000 1.011 21 I CA -0.758 60.543 61.300 0.003 0.000 1.107 21 I CB 2.598 40.586 38.000 -0.019 0.000 1.285 21 I HN 0.598 nan 8.210 nan 0.000 0.436 22 T N 3.025 117.669 114.554 0.150 0.000 2.923 22 T HA 0.517 4.867 4.350 0.000 0.000 0.281 22 T C -0.960 173.938 174.700 0.330 0.000 0.995 22 T CA -0.487 61.754 62.100 0.235 0.000 0.985 22 T CB 1.647 70.613 68.868 0.162 0.000 1.114 22 T HN 0.771 nan 8.240 nan 0.000 0.548 23 c N 1.062 119.865 118.600 0.338 0.000 2.947 23 c HA 0.716 5.286 4.570 0.000 0.000 0.401 23 c C -0.702 173.476 174.090 0.146 0.000 1.019 23 c CA -0.648 55.815 56.329 0.223 0.000 1.230 23 c CB 0.256 42.858 42.510 0.154 0.000 1.644 23 c HN 0.754 nan 8.230 nan 0.000 0.523 24 S N 3.147 118.897 115.700 0.084 0.000 2.472 24 S HA 0.885 5.356 4.470 0.000 0.000 0.303 24 S C 0.109 174.708 174.600 -0.001 0.000 1.099 24 S CA 0.231 58.465 58.200 0.058 0.000 1.077 24 S CB 1.391 64.630 63.200 0.064 0.000 1.031 24 S HN 1.628 nan 8.310 nan 0.000 0.487 25 A N 2.053 124.854 122.820 -0.031 0.000 2.299 25 A HA 0.650 4.970 4.320 0.000 0.000 0.332 25 A C 0.783 178.349 177.584 -0.029 0.000 1.131 25 A CA -0.420 51.581 52.037 -0.060 0.000 0.844 25 A CB 0.863 19.787 19.000 -0.126 0.000 1.251 25 A HN 1.013 nan 8.150 nan 0.000 0.486 26 S N -0.423 115.257 115.700 -0.033 0.000 2.597 26 S HA 0.387 4.857 4.470 0.000 0.000 0.224 26 S C 0.243 174.830 174.600 -0.023 0.000 0.955 26 S CA 0.424 58.613 58.200 -0.020 0.000 0.933 26 S CB -0.828 62.361 63.200 -0.019 0.000 0.788 26 S HN 1.553 nan 8.310 nan 0.000 0.488 27 S N -0.222 115.458 115.700 -0.033 0.000 2.567 27 S HA 0.556 5.026 4.470 0.000 0.000 0.270 27 S C -0.595 173.983 174.600 -0.036 0.000 1.152 27 S CA -0.767 57.415 58.200 -0.029 0.000 0.835 27 S CB 1.000 64.178 63.200 -0.036 0.000 1.115 27 S HN 0.131 nan 8.310 nan 0.000 0.459 28 S N 0.665 116.353 115.700 -0.021 0.000 2.563 28 S HA 0.400 4.870 4.470 0.000 0.000 0.294 28 S C 0.131 174.697 174.600 -0.057 0.000 1.279 28 S CA 0.047 58.236 58.200 -0.018 0.000 1.069 28 S CB -0.823 62.377 63.200 -0.001 0.000 0.828 28 S HN 1.626 nan 8.310 nan 0.000 0.497 29 V N 2.908 122.770 119.914 -0.087 0.000 2.864 29 V HA 0.661 4.781 4.120 0.000 0.000 0.314 29 V C 0.767 176.794 176.094 -0.112 0.000 1.073 29 V CA -0.356 61.864 62.300 -0.134 0.000 0.956 29 V CB 1.539 33.239 31.823 -0.205 0.000 1.023 29 V HN 0.827 nan 8.190 nan 0.000 0.435 30 S N 1.490 117.081 115.700 -0.182 0.000 2.325 30 S HA 0.154 4.624 4.470 0.000 0.000 0.214 30 S C 0.459 174.842 174.600 -0.362 0.000 1.031 30 S CA 1.043 59.020 58.200 -0.372 0.000 0.972 30 S CB -0.500 62.306 63.200 -0.656 0.000 0.908 30 S HN 0.783 nan 8.310 nan 0.000 0.453 31 Y N 0.097 120.489 120.300 0.154 0.000 2.654 31 Y HA 0.775 5.325 4.550 0.000 0.000 0.328 31 Y C -0.025 175.940 175.900 0.109 0.000 1.174 31 Y CA -1.770 56.439 58.100 0.182 0.000 1.293 31 Y CB 0.442 38.910 38.460 0.014 0.000 1.464 31 Y HN 0.101 nan 8.280 nan 0.000 0.559 32 M N 0.343 120.089 119.600 0.243 0.000 2.386 32 M HA 0.438 4.918 4.480 0.000 0.000 0.293 32 M C -2.057 174.123 176.300 -0.200 0.000 1.120 32 M CA -1.036 54.283 55.300 0.031 0.000 0.909 32 M CB 1.268 33.937 32.600 0.116 0.000 1.661 32 M HN 0.487 nan 8.290 nan 0.000 0.452 33 Y N 1.576 121.882 120.300 0.010 0.000 2.496 33 Y HA 0.707 5.257 4.550 0.000 0.000 0.331 33 Y C -1.100 174.829 175.900 0.048 0.000 1.140 33 Y CA -0.536 57.640 58.100 0.127 0.000 1.166 33 Y CB 1.637 40.222 38.460 0.207 0.000 1.249 33 Y HN 0.689 nan 8.280 nan 0.000 0.479 34 W N 1.769 123.289 121.300 0.367 0.000 3.259 34 W HA 0.542 5.202 4.660 0.000 0.000 0.331 34 W C -2.067 174.598 176.519 0.245 0.000 1.144 34 W CA -0.500 57.086 57.345 0.402 0.000 1.227 34 W CB 1.509 31.135 29.460 0.278 0.000 1.371 34 W HN 0.195 nan 8.180 nan 0.000 0.491 35 F N 2.342 122.670 119.950 0.629 0.000 2.507 35 F HA 0.351 4.878 4.527 0.000 0.000 0.325 35 F C 0.382 176.346 175.800 0.274 0.000 1.116 35 F CA -1.280 56.986 58.000 0.443 0.000 0.930 35 F CB 1.703 40.894 39.000 0.319 0.000 1.146 35 F HN 0.210 nan 8.300 nan 0.000 0.447 36 Q N 3.689 123.530 119.800 0.067 0.000 2.299 36 Q HA 0.449 4.789 4.340 0.000 0.000 0.246 36 Q C -1.001 174.869 176.000 -0.217 0.000 0.935 36 Q CA -0.431 55.032 55.803 -0.565 0.000 0.887 36 Q CB 1.778 29.659 28.738 -1.428 0.000 1.223 36 Q HN 0.837 nan 8.270 nan 0.000 0.439 37 Q N 2.255 121.902 119.800 -0.256 0.000 2.462 37 Q HA 0.494 4.834 4.340 0.000 0.000 0.285 37 Q C -1.910 173.998 176.000 -0.153 0.000 1.035 37 Q CA -0.873 54.867 55.803 -0.106 0.000 0.799 37 Q CB 2.060 30.813 28.738 0.025 0.000 1.452 37 Q HN 0.597 nan 8.270 nan 0.000 0.404 38 K N 1.863 122.209 120.400 -0.091 0.000 2.426 38 K HA 0.521 4.841 4.320 0.000 0.000 0.251 38 K C -2.641 173.942 176.600 -0.029 0.000 0.941 38 K CA -2.172 54.071 56.287 -0.074 0.000 0.808 38 K CB 1.948 34.406 32.500 -0.070 0.000 1.265 38 K HN 0.464 nan 8.250 nan 0.000 0.432 39 P HA -0.185 nan 4.420 nan 0.000 0.255 39 P C 0.335 177.638 177.300 0.004 0.000 1.123 39 P CA 1.477 64.579 63.100 0.004 0.000 0.766 39 P CB -0.061 31.649 31.700 0.017 0.000 0.705 40 G N 1.853 110.655 108.800 0.003 0.000 2.296 40 G HA2 -0.262 3.698 3.960 0.000 0.000 0.282 40 G HA3 -0.262 3.698 3.960 0.000 0.000 0.282 40 G C 0.292 175.191 174.900 -0.001 0.000 1.014 40 G CA 0.667 45.769 45.100 0.002 0.000 0.812 40 G HN 0.762 nan 8.290 nan 0.000 0.508 41 T N -0.588 113.963 114.554 -0.005 0.000 2.901 41 T HA 0.654 5.004 4.350 0.000 0.000 0.293 41 T C 0.652 175.347 174.700 -0.008 0.000 1.084 41 T CA 0.359 62.458 62.100 -0.001 0.000 1.008 41 T CB 1.274 70.146 68.868 0.006 0.000 1.170 41 T HN 1.123 nan 8.240 nan 0.000 0.509 42 S N 3.156 118.857 115.700 0.003 0.000 2.560 42 S HA 0.288 4.758 4.470 0.000 0.000 0.284 42 S C -2.613 171.999 174.600 0.021 0.000 1.327 42 S CA -0.904 57.298 58.200 0.002 0.000 1.055 42 S CB -0.132 63.082 63.200 0.023 0.000 0.868 42 S HN 0.420 nan 8.310 nan 0.000 0.506 43 P HA 0.045 nan 4.420 nan 0.000 0.261 43 P C -0.594 176.841 177.300 0.225 0.000 1.165 43 P CA 0.500 63.646 63.100 0.076 0.000 0.759 43 P CB 0.187 31.857 31.700 -0.050 0.000 0.772 44 K N 2.666 123.240 120.400 0.290 0.000 2.270 44 K HA 0.405 4.725 4.320 0.000 0.000 0.255 44 K C -0.481 176.367 176.600 0.412 0.000 0.936 44 K CA -0.997 55.488 56.287 0.330 0.000 0.809 44 K CB 1.678 34.361 32.500 0.304 0.000 1.131 44 K HN 0.401 nan 8.250 nan 0.000 0.427 45 L N 4.354 125.698 121.223 0.202 0.000 2.361 45 L HA 0.067 4.407 4.340 0.000 0.000 0.278 45 L C 0.003 176.892 176.870 0.032 0.000 1.113 45 L CA 0.232 54.859 54.840 -0.355 0.000 0.849 45 L CB 0.247 42.080 42.059 -0.377 0.000 1.155 45 L HN 0.928 nan 8.230 nan 0.000 0.452 46 W N 5.965 127.139 121.300 -0.210 0.000 2.798 46 W HA 0.258 4.918 4.660 0.000 0.000 0.260 46 W C 0.165 176.671 176.519 -0.022 0.000 1.165 46 W CA -0.072 57.222 57.345 -0.085 0.000 1.501 46 W CB 0.740 30.166 29.460 -0.056 0.000 1.023 46 W HN 0.352 nan 8.180 nan 0.000 0.615 47 I N 1.256 122.001 120.570 0.290 0.000 2.499 47 I HA 0.199 4.369 4.170 0.000 0.000 0.288 47 I C -0.748 175.542 176.117 0.288 0.000 1.048 47 I CA -1.065 60.378 61.300 0.239 0.000 1.062 47 I CB 1.622 39.760 38.000 0.231 0.000 1.238 47 I HN -0.126 nan 8.210 nan 0.000 0.426 48 Y N 1.788 122.067 120.300 -0.034 0.000 2.602 48 Y HA 0.554 5.104 4.550 0.000 0.000 0.330 48 Y C 0.860 176.535 175.900 -0.375 0.000 1.114 48 Y CA -1.274 56.714 58.100 -0.187 0.000 1.182 48 Y CB 1.116 39.593 38.460 0.028 0.000 1.305 48 Y HN 0.552 nan 8.280 nan 0.000 0.502 49 S N 1.519 116.750 115.700 -0.782 0.000 3.378 49 S HA -0.268 4.202 4.470 0.000 0.000 0.365 49 S C 0.751 175.122 174.600 -0.382 0.000 0.951 49 S CA 1.243 59.020 58.200 -0.705 0.000 1.274 49 S CB -1.967 60.751 63.200 -0.803 0.000 0.915 49 S HN 1.067 nan 8.310 nan 0.000 0.513 50 T N -1.644 112.838 114.554 -0.120 0.000 10.732 50 T HA -0.343 4.007 4.350 0.000 0.000 0.396 50 T C 1.042 175.805 174.700 0.106 0.000 1.605 50 T CA 2.727 64.934 62.100 0.179 0.000 2.571 50 T CB -1.601 67.410 68.868 0.239 0.000 2.779 50 T HN 1.604 nan 8.240 nan 0.000 1.025 51 S N -1.128 114.533 115.700 -0.065 0.000 2.760 51 S HA 0.322 4.792 4.470 0.000 0.000 0.263 51 S C -0.453 174.056 174.600 -0.151 0.000 1.007 51 S CA -0.328 57.820 58.200 -0.086 0.000 1.358 51 S CB 0.491 63.634 63.200 -0.095 0.000 1.228 51 S HN 0.340 nan 8.310 nan 0.000 0.684 52 N N 2.199 120.735 118.700 -0.273 0.000 2.408 52 N HA 0.554 5.294 4.740 0.000 0.000 0.280 52 N C -0.870 174.552 175.510 -0.147 0.000 1.002 52 N CA -0.421 52.430 53.050 -0.331 0.000 0.907 52 N CB 1.410 39.386 38.487 -0.852 0.000 1.161 52 N HN 0.373 nan 8.380 nan 0.000 0.488 53 L N 1.378 122.564 121.223 -0.061 0.000 2.416 53 L HA 0.402 4.742 4.340 0.000 0.000 0.272 53 L C 1.006 177.921 176.870 0.075 0.000 1.161 53 L CA -0.423 54.386 54.840 -0.052 0.000 0.845 53 L CB 0.344 42.336 42.059 -0.112 0.000 1.119 53 L HN 0.450 nan 8.230 nan 0.000 0.464 54 A N 2.132 124.941 122.820 -0.018 0.000 2.264 54 A HA 0.375 4.696 4.320 0.000 0.000 0.304 54 A C 0.317 177.816 177.584 -0.142 0.000 1.100 54 A CA -0.448 51.557 52.037 -0.053 0.000 0.839 54 A CB 1.029 19.954 19.000 -0.125 0.000 1.121 54 A HN 0.666 nan 8.150 nan 0.000 0.496 55 S N 0.034 115.658 115.700 -0.127 0.000 2.560 55 S HA 0.424 4.894 4.470 0.000 0.000 0.323 55 S C 1.009 175.530 174.600 -0.132 0.000 1.191 55 S CA 0.791 58.927 58.200 -0.107 0.000 1.231 55 S CB -0.913 62.241 63.200 -0.076 0.000 1.224 55 S HN 2.169 nan 8.310 nan 0.000 0.545 56 G N 3.154 111.845 108.800 -0.181 0.000 3.259 56 G HA2 -0.110 3.850 3.960 0.000 0.000 0.217 56 G HA3 -0.110 3.850 3.960 0.000 0.000 0.217 56 G C -0.140 174.588 174.900 -0.288 0.000 0.993 56 G CA -0.115 44.881 45.100 -0.173 0.000 0.836 56 G HN 0.843 nan 8.290 nan 0.000 0.514 57 V N 3.175 122.762 119.914 -0.545 0.000 2.493 57 V HA 0.353 4.473 4.120 0.000 0.000 0.292 57 V C -1.587 174.383 176.094 -0.208 0.000 1.016 57 V CA -0.657 61.192 62.300 -0.752 0.000 1.097 57 V CB 0.600 31.712 31.823 -1.184 0.000 0.947 57 V HN 0.214 nan 8.190 nan 0.000 0.479 58 P HA 0.318 nan 4.420 nan 0.000 0.279 58 P C 0.179 177.539 177.300 0.099 0.000 1.239 58 P CA -0.491 62.664 63.100 0.092 0.000 0.789 58 P CB 0.951 32.737 31.700 0.143 0.000 0.933 59 A N 3.341 126.172 122.820 0.018 0.000 2.176 59 A HA -0.095 4.225 4.320 0.000 0.000 0.214 59 A C 1.357 178.911 177.584 -0.051 0.000 1.327 59 A CA 0.186 52.223 52.037 -0.000 0.000 1.015 59 A CB -1.031 17.958 19.000 -0.019 0.000 0.818 59 A HN 0.588 nan 8.150 nan 0.000 0.500 60 R N -1.698 118.724 120.500 -0.130 0.000 2.310 60 R HA 0.201 4.541 4.340 0.000 0.000 0.202 60 R C -0.856 175.213 176.300 -0.385 0.000 0.933 60 R CA -0.082 55.858 56.100 -0.266 0.000 1.054 60 R CB -0.142 29.950 30.300 -0.347 0.000 0.985 60 R HN 0.346 nan 8.270 nan 0.000 0.489 61 F N 2.987 122.920 119.950 -0.028 0.000 2.420 61 F HA 0.407 4.934 4.527 0.000 0.000 0.342 61 F C 0.606 176.360 175.800 -0.076 0.000 1.113 61 F CA -1.027 56.950 58.000 -0.038 0.000 1.059 61 F CB 1.237 40.247 39.000 0.017 0.000 1.128 61 F HN -0.038 nan 8.300 nan 0.000 0.475 62 R N 1.533 122.084 120.500 0.085 0.000 2.725 62 R HA 0.784 5.124 4.340 0.000 0.000 0.277 62 R C -0.589 175.689 176.300 -0.038 0.000 0.987 62 R CA -1.113 54.998 56.100 0.019 0.000 0.901 62 R CB 1.498 31.784 30.300 -0.023 0.000 1.207 62 R HN 0.751 nan 8.270 nan 0.000 0.463 63 G N 0.542 109.303 108.800 -0.066 0.000 2.372 63 G HA2 0.349 4.309 3.960 0.000 0.000 0.283 63 G HA3 0.349 4.309 3.960 0.000 0.000 0.283 63 G C -0.751 174.139 174.900 -0.017 0.000 1.177 63 G CA -0.399 44.652 45.100 -0.082 0.000 0.842 63 G HN 0.534 nan 8.290 nan 0.000 0.503 64 S N 0.103 115.803 115.700 -0.000 0.000 2.715 64 S HA 0.953 5.423 4.470 0.000 0.000 0.307 64 S C -0.121 174.448 174.600 -0.052 0.000 1.119 64 S CA 0.111 58.293 58.200 -0.030 0.000 0.937 64 S CB 1.850 65.023 63.200 -0.045 0.000 1.150 64 S HN 1.871 nan 8.310 nan 0.000 0.521 65 G N 0.563 109.229 108.800 -0.223 0.000 2.405 65 G HA2 0.414 4.374 3.960 0.000 0.000 0.303 65 G HA3 0.414 4.374 3.960 0.000 0.000 0.303 65 G C -1.511 172.970 174.900 -0.698 0.000 1.644 65 G CA -0.288 44.461 45.100 -0.586 0.000 0.899 65 G HN 0.775 nan 8.290 nan 0.000 0.667 66 S N 0.589 115.970 115.700 -0.532 0.000 2.659 66 S HA 0.661 5.131 4.470 0.000 0.000 0.312 66 S C 1.354 175.915 174.600 -0.066 0.000 1.114 66 S CA 1.118 59.166 58.200 -0.255 0.000 1.063 66 S CB 0.690 63.826 63.200 -0.106 0.000 0.996 66 S HN 2.640 nan 8.310 nan 0.000 0.478 67 G N 4.289 113.153 108.800 0.106 0.000 4.862 67 G HA2 -0.351 3.609 3.960 0.000 0.000 0.344 67 G HA3 -0.351 3.609 3.960 0.000 0.000 0.344 67 G C 1.053 176.167 174.900 0.357 0.000 1.365 67 G CA 1.175 46.420 45.100 0.242 0.000 1.066 67 G HN 0.936 nan 8.290 nan 0.000 0.808 68 T N 0.501 115.206 114.554 0.252 0.000 3.054 68 T HA 0.496 4.846 4.350 0.000 0.000 0.255 68 T C 0.699 175.519 174.700 0.200 0.000 1.035 68 T CA 1.552 63.750 62.100 0.164 0.000 0.941 68 T CB -0.346 68.569 68.868 0.078 0.000 1.026 68 T HN 1.647 nan 8.240 nan 0.000 0.533 69 S N 0.878 116.793 115.700 0.358 0.000 2.488 69 S HA 0.464 4.934 4.470 0.000 0.000 0.151 69 S C -0.866 173.965 174.600 0.385 0.000 1.401 69 S CA -0.856 57.519 58.200 0.292 0.000 1.221 69 S CB -0.288 63.006 63.200 0.155 0.000 1.407 69 S HN 0.105 nan 8.310 nan 0.000 0.406 70 Y N 2.161 122.541 120.300 0.132 0.000 2.240 70 Y HA 0.740 5.290 4.550 0.000 0.000 0.341 70 Y C 1.183 177.259 175.900 0.294 0.000 1.326 70 Y CA -0.552 57.675 58.100 0.211 0.000 1.569 70 Y CB 0.769 39.370 38.460 0.234 0.000 1.426 70 Y HN 0.962 nan 8.280 nan 0.000 0.587 71 S N -0.130 115.848 115.700 0.464 0.000 2.639 71 S HA 0.217 4.687 4.470 0.000 0.000 0.319 71 S C -1.533 173.082 174.600 0.025 0.000 0.991 71 S CA -1.007 57.389 58.200 0.326 0.000 0.858 71 S CB -0.254 63.051 63.200 0.175 0.000 1.068 71 S HN 0.769 nan 8.310 nan 0.000 0.458 72 L N 2.917 123.917 121.223 -0.372 0.000 2.410 72 L HA 0.585 4.925 4.340 0.000 0.000 0.273 72 L C -0.248 176.458 176.870 -0.273 0.000 1.152 72 L CA 0.526 55.017 54.840 -0.582 0.000 0.855 72 L CB 1.047 42.410 42.059 -1.160 0.000 1.129 72 L HN 0.934 nan 8.230 nan 0.000 0.463 73 T N 5.865 120.325 114.554 -0.156 0.000 2.824 73 T HA 0.521 4.871 4.350 0.000 0.000 0.282 73 T C -0.328 174.321 174.700 -0.086 0.000 0.993 73 T CA -0.419 61.615 62.100 -0.109 0.000 0.967 73 T CB 0.874 69.692 68.868 -0.085 0.000 0.960 73 T HN 0.401 nan 8.240 nan 0.000 0.441 74 I N 3.212 123.691 120.570 -0.152 0.000 2.365 74 I HA 0.213 4.383 4.170 0.000 0.000 0.291 74 I C 1.686 177.663 176.117 -0.234 0.000 1.004 74 I CA -0.134 60.967 61.300 -0.332 0.000 1.311 74 I CB 1.812 39.579 38.000 -0.388 0.000 1.401 74 I HN 0.768 nan 8.210 nan 0.000 0.491 75 S N 6.301 121.853 115.700 -0.245 0.000 2.348 75 S HA 0.099 4.569 4.470 0.000 0.000 0.219 75 S C 0.921 175.440 174.600 -0.135 0.000 1.033 75 S CA 0.473 58.579 58.200 -0.156 0.000 0.974 75 S CB 0.135 63.255 63.200 -0.134 0.000 0.868 75 S HN 0.641 nan 8.310 nan 0.000 0.459 76 R N 0.427 120.833 120.500 -0.156 0.000 2.473 76 R HA 0.402 4.742 4.340 0.000 0.000 0.303 76 R C -0.996 175.227 176.300 -0.129 0.000 1.002 76 R CA -0.200 55.830 56.100 -0.116 0.000 0.884 76 R CB 1.432 31.677 30.300 -0.092 0.000 1.173 76 R HN 0.330 nan 8.270 nan 0.000 0.464 77 M N 2.630 122.168 119.600 -0.102 0.000 2.246 77 M HA 0.076 4.556 4.480 0.000 0.000 0.350 77 M C -0.259 176.007 176.300 -0.057 0.000 1.406 77 M CA 0.913 56.162 55.300 -0.085 0.000 1.089 77 M CB 0.559 33.127 32.600 -0.053 0.000 1.782 77 M HN 0.476 nan 8.290 nan 0.000 0.457 78 E N 2.307 122.486 120.200 -0.035 0.000 2.207 78 E HA 0.371 4.721 4.350 0.000 0.000 0.270 78 E C 0.573 177.182 176.600 0.015 0.000 0.927 78 E CA -0.171 56.223 56.400 -0.009 0.000 0.799 78 E CB 1.636 31.341 29.700 0.007 0.000 1.172 78 E HN 0.812 nan 8.360 nan 0.000 0.404 79 A N 3.465 126.282 122.820 -0.005 0.000 1.883 79 A HA -0.374 3.946 4.320 0.000 0.000 0.232 79 A C 1.823 179.427 177.584 0.034 0.000 1.671 79 A CA 2.921 54.953 52.037 -0.008 0.000 0.748 79 A CB -1.095 17.894 19.000 -0.019 0.000 0.850 79 A HN 0.861 nan 8.150 nan 0.000 0.488 80 E N -0.538 119.698 120.200 0.060 0.000 2.219 80 E HA -0.265 4.085 4.350 0.000 0.000 0.198 80 E C 0.834 177.523 176.600 0.148 0.000 0.998 80 E CA 1.465 57.924 56.400 0.098 0.000 0.818 80 E CB -0.684 29.087 29.700 0.118 0.000 0.741 80 E HN 0.695 nan 8.360 nan 0.000 0.477 81 D N 1.588 122.112 120.400 0.207 0.000 2.371 81 D HA 0.011 4.651 4.640 0.000 0.000 0.221 81 D C 0.482 176.932 176.300 0.249 0.000 0.986 81 D CA 0.866 55.061 54.000 0.326 0.000 0.899 81 D CB -0.195 40.864 40.800 0.431 0.000 0.902 81 D HN 0.316 nan 8.370 nan 0.000 0.530 82 A N 0.850 123.747 122.820 0.128 0.000 2.512 82 A HA 0.396 4.716 4.320 0.000 0.000 0.278 82 A C 0.505 178.092 177.584 0.005 0.000 1.128 82 A CA 0.495 52.584 52.037 0.086 0.000 0.818 82 A CB -0.364 18.658 19.000 0.036 0.000 1.044 82 A HN 0.271 nan 8.150 nan 0.000 0.526 83 A N 2.635 125.431 122.820 -0.039 0.000 2.529 83 A HA 0.842 5.162 4.320 0.000 0.000 0.296 83 A C 0.096 177.515 177.584 -0.273 0.000 1.205 83 A CA -0.330 51.541 52.037 -0.276 0.000 0.671 83 A CB 0.337 18.943 19.000 -0.658 0.000 1.301 83 A HN 0.754 nan 8.150 nan 0.000 0.450 84 T N 0.292 114.659 114.554 -0.313 0.000 2.882 84 T HA 0.556 4.907 4.350 0.000 0.000 0.287 84 T C -1.269 173.036 174.700 -0.658 0.000 1.014 84 T CA 0.589 62.489 62.100 -0.335 0.000 1.049 84 T CB 0.186 68.873 68.868 -0.302 0.000 1.001 84 T HN 0.344 nan 8.240 nan 0.000 0.525 85 Y N 0.582 120.800 120.300 -0.138 0.000 2.327 85 Y HA 0.405 4.955 4.550 0.000 0.000 0.325 85 Y C -0.723 175.243 175.900 0.110 0.000 0.999 85 Y CA -1.074 57.048 58.100 0.038 0.000 1.195 85 Y CB 0.963 39.437 38.460 0.024 0.000 1.132 85 Y HN 0.593 nan 8.280 nan 0.000 0.455 86 Y N 2.138 122.659 120.300 0.368 0.000 2.323 86 Y HA 0.462 5.012 4.550 0.000 0.000 0.331 86 Y C 0.568 176.711 175.900 0.405 0.000 1.092 86 Y CA -1.207 57.085 58.100 0.320 0.000 1.150 86 Y CB 0.978 39.513 38.460 0.125 0.000 1.200 86 Y HN 0.665 nan 8.280 nan 0.000 0.472 87 c N 2.987 121.687 118.600 0.167 0.000 2.388 87 c HA 0.670 5.240 4.570 0.000 0.000 0.362 87 c C -0.469 173.581 174.090 -0.067 0.000 1.266 87 c CA -0.574 55.505 56.329 -0.417 0.000 2.028 87 c CB 0.652 42.410 42.510 -1.255 0.000 2.440 87 c HN 0.915 nan 8.230 nan 0.000 0.547 88 Q N 2.549 122.325 119.800 -0.040 0.000 2.289 88 Q HA 0.527 4.867 4.340 0.000 0.000 0.270 88 Q C -1.145 174.802 176.000 -0.088 0.000 1.038 88 Q CA -0.124 55.629 55.803 -0.084 0.000 0.812 88 Q CB 2.213 30.881 28.738 -0.116 0.000 1.300 88 Q HN 0.983 nan 8.270 nan 0.000 0.427 89 Q N 2.302 121.978 119.800 -0.208 0.000 2.240 89 Q HA 0.597 4.937 4.340 0.000 0.000 0.260 89 Q C -0.525 175.326 176.000 -0.248 0.000 1.018 89 Q CA -0.461 55.248 55.803 -0.155 0.000 0.898 89 Q CB 1.847 30.474 28.738 -0.185 0.000 1.301 89 Q HN 0.696 nan 8.270 nan 0.000 0.469 90 R N -0.682 119.700 120.500 -0.198 0.000 2.478 90 R HA 0.134 4.474 4.340 0.000 0.000 0.377 90 R C 0.615 176.779 176.300 -0.228 0.000 0.853 90 R CA 0.874 56.810 56.100 -0.273 0.000 1.113 90 R CB 0.440 30.550 30.300 -0.317 0.000 1.725 90 R HN 0.892 nan 8.270 nan 0.000 0.524 91 S N -1.650 113.938 115.700 -0.186 0.000 2.447 91 S HA 0.127 4.597 4.470 0.000 0.000 0.233 91 S C 1.008 175.479 174.600 -0.215 0.000 1.006 91 S CA 0.871 58.976 58.200 -0.159 0.000 0.957 91 S CB 0.468 63.589 63.200 -0.131 0.000 0.773 91 S HN 0.318 nan 8.310 nan 0.000 0.507 92 G N -0.816 107.790 108.800 -0.324 0.000 2.871 92 G HA2 0.571 4.531 3.960 0.000 0.000 0.282 92 G HA3 0.571 4.531 3.960 0.000 0.000 0.282 92 G C -1.837 172.575 174.900 -0.813 0.000 1.212 92 G CA -0.975 43.880 45.100 -0.407 0.000 0.812 92 G HN 0.198 nan 8.290 nan 0.000 0.547 93 Y N 1.807 122.076 120.300 -0.052 0.000 2.387 93 Y HA 0.562 5.112 4.550 0.000 0.000 0.336 93 Y C -1.194 174.676 175.900 -0.049 0.000 1.067 93 Y CA -1.557 56.510 58.100 -0.055 0.000 1.114 93 Y CB 1.082 39.515 38.460 -0.045 0.000 1.208 93 Y HN 0.380 nan 8.280 nan 0.000 0.458 94 P HA 0.298 nan 4.420 nan 0.000 0.286 94 P C -0.930 176.319 177.300 -0.084 0.000 1.293 94 P CA -0.611 62.537 63.100 0.080 0.000 0.770 94 P CB 0.984 32.706 31.700 0.036 0.000 1.206 95 R N -0.715 119.723 120.500 -0.104 0.000 2.540 95 R HA 0.631 4.971 4.340 0.000 0.000 0.287 95 R C -0.325 175.811 176.300 -0.273 0.000 0.980 95 R CA -0.441 55.502 56.100 -0.261 0.000 0.966 95 R CB 0.941 31.055 30.300 -0.310 0.000 1.106 95 R HN 0.432 nan 8.270 nan 0.000 0.480 96 T N 2.328 116.681 114.554 -0.336 0.000 2.893 96 T HA 0.541 4.891 4.350 0.000 0.000 0.293 96 T C -0.543 173.976 174.700 -0.303 0.000 1.027 96 T CA -0.530 61.448 62.100 -0.203 0.000 0.988 96 T CB 0.936 69.734 68.868 -0.116 0.000 1.043 96 T HN 0.328 nan 8.240 nan 0.000 0.461 97 F N 0.143 120.048 119.950 -0.075 0.000 2.535 97 F HA 0.791 5.318 4.527 0.000 0.000 0.367 97 F C 1.190 176.984 175.800 -0.011 0.000 1.096 97 F CA -1.101 56.865 58.000 -0.056 0.000 1.088 97 F CB 0.937 39.895 39.000 -0.071 0.000 1.387 97 F HN 0.686 nan 8.300 nan 0.000 0.494 98 G N -0.878 108.079 108.800 0.263 0.000 2.471 98 G HA2 0.438 4.398 3.960 0.000 0.000 0.332 98 G HA3 0.438 4.398 3.960 0.000 0.000 0.332 98 G C 0.622 175.635 174.900 0.188 0.000 1.176 98 G CA -0.473 44.720 45.100 0.155 0.000 0.949 98 G HN 0.883 nan 8.290 nan 0.000 0.488 99 G N -1.092 107.772 108.800 0.106 0.000 2.598 99 G HA2 0.439 4.399 3.960 0.000 0.000 0.215 99 G HA3 0.439 4.399 3.960 0.000 0.000 0.215 99 G C 1.096 175.987 174.900 -0.015 0.000 1.131 99 G CA 1.021 46.167 45.100 0.077 0.000 0.785 99 G HN 1.998 nan 8.290 nan 0.000 0.539 100 G N -1.571 107.212 108.800 -0.029 0.000 2.787 100 G HA2 -0.001 3.959 3.960 0.000 0.000 0.685 100 G HA3 -0.001 3.959 3.960 0.000 0.000 0.685 100 G C -0.398 174.446 174.900 -0.094 0.000 1.437 100 G CA -0.302 44.693 45.100 -0.176 0.000 0.872 100 G HN 0.576 nan 8.290 nan 0.000 0.566 101 T N 1.793 116.331 114.554 -0.027 0.000 2.771 101 T HA 0.531 4.881 4.350 0.000 0.000 0.281 101 T C 0.424 175.118 174.700 -0.009 0.000 0.982 101 T CA -0.379 61.734 62.100 0.022 0.000 0.978 101 T CB 1.415 70.348 68.868 0.108 0.000 0.930 101 T HN 0.690 nan 8.240 nan 0.000 0.447 102 K N 4.145 124.531 120.400 -0.024 0.000 2.240 102 K HA 0.391 4.712 4.320 0.000 0.000 0.271 102 K C -0.973 175.655 176.600 0.047 0.000 1.018 102 K CA -0.753 55.523 56.287 -0.018 0.000 0.874 102 K CB 0.736 33.217 32.500 -0.032 0.000 1.098 102 K HN 0.340 nan 8.250 nan 0.000 0.458 103 L N 3.749 125.030 121.223 0.096 0.000 2.307 103 L HA 0.361 4.701 4.340 0.000 0.000 0.282 103 L C -1.027 175.904 176.870 0.100 0.000 1.051 103 L CA 0.184 55.098 54.840 0.124 0.000 0.804 103 L CB 1.247 43.443 42.059 0.228 0.000 1.197 103 L HN 0.659 nan 8.230 nan 0.000 0.431 104 E N 4.226 124.482 120.200 0.095 0.000 2.165 104 E HA 0.376 4.726 4.350 0.000 0.000 0.266 104 E C -0.835 175.803 176.600 0.064 0.000 0.889 104 E CA -0.567 55.893 56.400 0.099 0.000 0.756 104 E CB 2.089 31.886 29.700 0.163 0.000 1.131 104 E HN 0.607 nan 8.360 nan 0.000 0.411 105 I N 2.985 123.567 120.570 0.019 0.000 2.692 105 I HA -0.001 4.169 4.170 0.000 0.000 0.284 105 I C -0.127 175.928 176.117 -0.104 0.000 1.159 105 I CA 0.360 61.638 61.300 -0.037 0.000 1.423 105 I CB 0.371 38.333 38.000 -0.063 0.000 1.380 105 I HN 0.302 nan 8.210 nan 0.000 0.580 106 K N 7.494 127.824 120.400 -0.117 0.000 2.499 106 K HA 0.330 4.650 4.320 0.000 0.000 0.215 106 K C -0.091 176.329 176.600 -0.300 0.000 1.041 106 K CA -0.687 55.514 56.287 -0.143 0.000 1.031 106 K CB 0.375 32.889 32.500 0.024 0.000 1.479 106 K HN 0.621 nan 8.250 nan 0.000 0.518 107 R N 1.238 121.341 120.500 -0.661 0.000 2.811 107 R HA 0.644 4.984 4.340 0.000 0.000 0.237 107 R C -0.351 175.705 176.300 -0.407 0.000 1.231 107 R CA -0.608 55.177 56.100 -0.525 0.000 1.070 107 R CB 0.124 30.109 30.300 -0.524 0.000 1.126 107 R HN 0.299 nan 8.270 nan 0.000 0.540 108 A N 0.229 122.948 122.820 -0.169 0.000 2.311 108 A HA 0.297 4.617 4.320 0.000 0.000 0.334 108 A C -0.991 176.737 177.584 0.241 0.000 1.139 108 A CA -0.983 51.100 52.037 0.077 0.000 0.830 108 A CB 0.765 19.793 19.000 0.047 0.000 1.234 108 A HN 0.763 nan 8.150 nan 0.000 0.483 109 D N 1.486 122.055 120.400 0.283 0.000 2.412 109 D HA 0.352 4.992 4.640 0.000 0.000 0.257 109 D C 0.224 176.668 176.300 0.241 0.000 1.217 109 D CA 0.944 55.133 54.000 0.315 0.000 0.897 109 D CB 0.709 41.655 40.800 0.244 0.000 1.132 109 D HN 0.644 nan 8.370 nan 0.000 0.493 110 A N 1.786 124.769 122.820 0.271 0.000 2.325 110 A HA 0.685 5.005 4.320 0.000 0.000 0.333 110 A C -0.113 177.577 177.584 0.177 0.000 1.155 110 A CA -0.709 51.440 52.037 0.186 0.000 0.814 110 A CB 1.400 20.499 19.000 0.166 0.000 1.206 110 A HN 0.574 nan 8.150 nan 0.000 0.482 111 A N 2.675 125.559 122.820 0.106 0.000 2.304 111 A HA 0.802 5.122 4.320 0.000 0.000 0.301 111 A C -2.441 175.138 177.584 -0.008 0.000 1.132 111 A CA -1.645 50.408 52.037 0.027 0.000 0.819 111 A CB 0.066 19.086 19.000 0.034 0.000 1.094 111 A HN 0.636 nan 8.150 nan 0.000 0.492 112 P HA 0.381 nan 4.420 nan 0.000 0.276 112 P C -0.714 176.519 177.300 -0.113 0.000 1.252 112 P CA -0.109 62.878 63.100 -0.189 0.000 0.802 112 P CB 0.915 32.215 31.700 -0.665 0.000 1.035 113 T N -0.862 113.655 114.554 -0.062 0.000 3.141 113 T HA 0.301 4.651 4.350 0.000 0.000 0.377 113 T C -0.016 174.695 174.700 0.019 0.000 1.258 113 T CA -0.517 61.578 62.100 -0.008 0.000 1.263 113 T CB -0.097 68.786 68.868 0.024 0.000 1.066 113 T HN 0.063 nan 8.240 nan 0.000 0.546 114 V N 2.948 122.857 119.914 -0.009 0.000 2.530 114 V HA 0.574 4.694 4.120 0.000 0.000 0.282 114 V C 0.183 176.322 176.094 0.075 0.000 1.048 114 V CA -0.125 62.178 62.300 0.005 0.000 0.997 114 V CB 1.185 32.971 31.823 -0.061 0.000 0.987 114 V HN 0.962 nan 8.190 nan 0.000 0.477 115 S N 5.741 121.549 115.700 0.179 0.000 2.572 115 S HA 0.604 5.074 4.470 0.000 0.000 0.274 115 S C -0.811 174.055 174.600 0.443 0.000 1.150 115 S CA -0.449 57.950 58.200 0.331 0.000 0.944 115 S CB 1.834 65.424 63.200 0.650 0.000 1.071 115 S HN 0.606 nan 8.310 nan 0.000 0.479 116 I N 3.499 124.198 120.570 0.214 0.000 2.447 116 I HA 0.541 4.711 4.170 0.000 0.000 0.287 116 I C -2.029 174.151 176.117 0.106 0.000 1.023 116 I CA -0.822 60.666 61.300 0.314 0.000 1.083 116 I CB 0.808 38.970 38.000 0.269 0.000 1.245 116 I HN 0.545 nan 8.210 nan 0.000 0.434 117 F N 8.014 127.964 119.950 -0.000 0.000 2.482 117 F HA 0.621 5.148 4.527 0.000 0.000 0.331 117 F C -2.357 173.353 175.800 -0.150 0.000 1.115 117 F CA -3.137 54.802 58.000 -0.101 0.000 0.955 117 F CB 1.126 40.078 39.000 -0.079 0.000 1.136 117 F HN 0.254 nan 8.300 nan 0.000 0.452 118 P HA 0.348 nan 4.420 nan 0.000 0.279 118 P C -2.565 174.637 177.300 -0.163 0.000 1.252 118 P CA -1.425 61.483 63.100 -0.320 0.000 0.811 118 P CB 0.359 31.527 31.700 -0.887 0.000 1.035 119 P HA 0.001 nan 4.420 nan 0.000 0.269 119 P C -0.589 176.679 177.300 -0.054 0.000 1.205 119 P CA 0.459 63.461 63.100 -0.163 0.000 0.780 119 P CB 0.134 31.678 31.700 -0.260 0.000 0.858 120 S N -0.430 115.248 115.700 -0.037 0.000 2.498 120 S HA 0.192 4.662 4.470 0.000 0.000 0.324 120 S C 1.174 175.777 174.600 0.005 0.000 1.071 120 S CA -0.144 58.050 58.200 -0.009 0.000 1.113 120 S CB 0.757 63.951 63.200 -0.010 0.000 0.976 120 S HN 0.521 nan 8.310 nan 0.000 0.462 121 S N 1.900 117.610 115.700 0.016 0.000 2.462 121 S HA -0.320 4.150 4.470 0.000 0.000 0.255 121 S C 1.419 176.031 174.600 0.019 0.000 1.058 121 S CA 1.811 60.026 58.200 0.025 0.000 1.019 121 S CB -0.654 62.558 63.200 0.021 0.000 0.801 121 S HN 0.874 nan 8.310 nan 0.000 0.491 122 E N 0.102 120.309 120.200 0.010 0.000 2.307 122 E HA 0.029 4.380 4.350 0.000 0.000 0.195 122 E C 2.124 178.725 176.600 0.002 0.000 0.975 122 E CA 0.324 56.728 56.400 0.007 0.000 0.878 122 E CB -0.571 29.132 29.700 0.005 0.000 0.845 122 E HN 0.712 nan 8.360 nan 0.000 0.488 123 Q N 0.433 120.231 119.800 -0.003 0.000 2.083 123 Q HA -0.078 4.262 4.340 0.000 0.000 0.198 123 Q C 2.006 178.006 176.000 0.000 0.000 0.969 123 Q CA 0.724 56.520 55.803 -0.012 0.000 0.838 123 Q CB 0.172 28.889 28.738 -0.034 0.000 0.900 123 Q HN 0.168 nan 8.270 nan 0.000 0.436 124 L N 0.297 121.532 121.223 0.019 0.000 2.046 124 L HA -0.137 4.203 4.340 0.000 0.000 0.208 124 L C 2.287 179.173 176.870 0.028 0.000 1.077 124 L CA 1.745 56.610 54.840 0.041 0.000 0.747 124 L CB -1.616 40.486 42.059 0.072 0.000 0.896 124 L HN 0.172 nan 8.230 nan 0.000 0.432 125 T N -0.431 114.135 114.554 0.020 0.000 3.003 125 T HA -0.126 4.224 4.350 0.000 0.000 0.270 125 T C 1.447 176.153 174.700 0.011 0.000 1.153 125 T CA 1.402 63.510 62.100 0.014 0.000 1.089 125 T CB -0.260 68.615 68.868 0.010 0.000 0.838 125 T HN 0.493 nan 8.240 nan 0.000 0.562 126 S N -1.442 114.264 115.700 0.010 0.000 2.817 126 S HA 0.502 4.973 4.470 0.000 0.000 0.262 126 S C 1.469 176.072 174.600 0.006 0.000 1.051 126 S CA -0.071 58.132 58.200 0.005 0.000 1.185 126 S CB 1.082 64.282 63.200 -0.000 0.000 1.152 126 S HN 0.593 nan 8.310 nan 0.000 0.653 127 G N 0.874 109.682 108.800 0.013 0.000 2.163 127 G HA2 -0.000 3.960 3.960 0.000 0.000 0.213 127 G HA3 -0.000 3.960 3.960 0.000 0.000 0.213 127 G C 0.183 175.091 174.900 0.013 0.000 0.991 127 G CA -0.412 44.698 45.100 0.017 0.000 0.653 127 G HN 0.965 nan 8.290 nan 0.000 0.518 128 G N -0.386 108.414 108.800 -0.000 0.000 2.379 128 G HA2 0.851 4.811 3.960 0.000 0.000 0.327 128 G HA3 0.851 4.811 3.960 0.000 0.000 0.327 128 G C -0.319 174.547 174.900 -0.057 0.000 1.145 128 G CA 0.230 45.311 45.100 -0.031 0.000 0.905 128 G HN 1.585 nan 8.290 nan 0.000 0.466 129 A N 1.516 124.268 122.820 -0.115 0.000 2.385 129 A HA 0.790 5.110 4.320 0.000 0.000 0.290 129 A C -0.329 177.047 177.584 -0.347 0.000 1.094 129 A CA -0.618 51.263 52.037 -0.260 0.000 0.729 129 A CB 1.344 20.206 19.000 -0.230 0.000 1.194 129 A HN 1.210 nan 8.150 nan 0.000 0.442 130 S N 1.028 116.498 115.700 -0.383 0.000 2.736 130 S HA 0.551 5.021 4.470 0.000 0.000 0.285 130 S C -0.961 173.414 174.600 -0.374 0.000 1.163 130 S CA -0.618 57.380 58.200 -0.336 0.000 1.025 130 S CB 1.544 64.613 63.200 -0.219 0.000 1.030 130 S HN 0.734 nan 8.310 nan 0.000 0.486 131 V N 3.757 123.405 119.914 -0.445 0.000 2.293 131 V HA 0.471 4.591 4.120 0.000 0.000 0.275 131 V C 0.253 176.231 176.094 -0.193 0.000 1.021 131 V CA -0.534 61.555 62.300 -0.351 0.000 0.815 131 V CB 1.268 32.758 31.823 -0.555 0.000 1.025 131 V HN 0.828 nan 8.190 nan 0.000 0.448 132 V N 5.295 125.157 119.914 -0.087 0.000 3.134 132 V HA 0.817 4.937 4.120 0.000 0.000 0.313 132 V C -0.330 175.785 176.094 0.036 0.000 1.069 132 V CA -0.287 61.937 62.300 -0.126 0.000 1.048 132 V CB 1.821 33.370 31.823 -0.458 0.000 1.119 132 V HN 1.065 nan 8.190 nan 0.000 0.461 133 c N 4.553 123.050 118.600 -0.171 0.000 3.097 133 c HA 0.573 5.143 4.570 0.000 0.000 0.422 133 c C -1.493 172.485 174.090 -0.187 0.000 0.999 133 c CA -0.738 55.580 56.329 -0.019 0.000 1.235 133 c CB -0.365 42.208 42.510 0.104 0.000 1.615 133 c HN 0.816 nan 8.230 nan 0.000 0.553 134 F N 5.347 125.316 119.950 0.033 0.000 2.421 134 F HA 0.789 5.316 4.527 0.000 0.000 0.337 134 F C 0.027 175.793 175.800 -0.056 0.000 1.105 134 F CA -0.866 57.111 58.000 -0.039 0.000 1.049 134 F CB 1.674 40.647 39.000 -0.046 0.000 1.139 134 F HN 0.371 nan 8.300 nan 0.000 0.479 135 L N 4.173 125.457 121.223 0.100 0.000 2.345 135 L HA 0.428 4.768 4.340 0.000 0.000 0.274 135 L C -0.816 176.062 176.870 0.013 0.000 0.999 135 L CA -0.345 54.432 54.840 -0.106 0.000 0.849 135 L CB 0.953 42.790 42.059 -0.369 0.000 1.220 135 L HN 0.412 nan 8.230 nan 0.000 0.422 136 N N 3.008 121.733 118.700 0.042 0.000 2.372 136 N HA 0.454 5.194 4.740 0.000 0.000 0.291 136 N C -0.864 174.782 175.510 0.227 0.000 1.024 136 N CA -0.643 52.496 53.050 0.149 0.000 0.873 136 N CB 1.208 39.732 38.487 0.061 0.000 1.206 136 N HN 0.384 nan 8.380 nan 0.000 0.486 137 N N 0.955 119.846 118.700 0.319 0.000 2.610 137 N HA -0.201 4.539 4.740 0.000 0.000 0.271 137 N C -1.201 174.506 175.510 0.328 0.000 1.146 137 N CA 0.753 53.943 53.050 0.234 0.000 0.711 137 N CB -1.771 36.778 38.487 0.104 0.000 0.883 137 N HN 0.524 nan 8.380 nan 0.000 0.548 138 F N -1.742 118.226 119.950 0.029 0.000 2.594 138 F HA 0.843 5.370 4.527 0.000 0.000 0.335 138 F C -0.060 175.849 175.800 0.183 0.000 1.058 138 F CA -1.469 56.528 58.000 -0.005 0.000 0.981 138 F CB 1.443 40.274 39.000 -0.281 0.000 1.289 138 F HN 0.057 nan 8.300 nan 0.000 0.490 139 Y N 0.968 121.385 120.300 0.194 0.000 2.519 139 Y HA 0.509 5.059 4.550 0.000 0.000 0.336 139 Y C -2.995 173.145 175.900 0.399 0.000 1.089 139 Y CA -2.402 55.819 58.100 0.201 0.000 1.025 139 Y CB 2.709 41.198 38.460 0.049 0.000 1.318 139 Y HN 0.309 nan 8.280 nan 0.000 0.452 140 P HA 0.251 nan 4.420 nan 0.000 0.289 140 P C 0.095 177.359 177.300 -0.061 0.000 1.299 140 P CA -0.256 62.380 63.100 -0.774 0.000 0.766 140 P CB 0.946 32.330 31.700 -0.526 0.000 1.226 141 K N -0.656 119.674 120.400 -0.117 0.000 2.152 141 K HA -0.125 4.195 4.320 0.000 0.000 0.206 141 K C -0.003 176.713 176.600 0.194 0.000 1.048 141 K CA 1.311 57.543 56.287 -0.092 0.000 0.933 141 K CB -0.398 31.829 32.500 -0.456 0.000 0.721 141 K HN 0.473 nan 8.250 nan 0.000 0.447 142 D N 0.391 120.877 120.400 0.143 0.000 2.317 142 D HA 0.245 4.885 4.640 0.000 0.000 0.252 142 D C -0.974 175.519 176.300 0.321 0.000 1.174 142 D CA 0.257 54.353 54.000 0.161 0.000 0.866 142 D CB 0.603 41.410 40.800 0.011 0.000 1.127 142 D HN 0.046 nan 8.370 nan 0.000 0.467 143 I N 3.026 123.837 120.570 0.403 0.000 2.680 143 I HA 0.243 4.413 4.170 0.000 0.000 0.291 143 I C -1.487 174.774 176.117 0.239 0.000 1.244 143 I CA -0.707 60.825 61.300 0.387 0.000 1.042 143 I CB 1.615 39.889 38.000 0.456 0.000 1.277 143 I HN 0.187 nan 8.210 nan 0.000 0.423 144 N N 5.280 124.057 118.700 0.127 0.000 2.417 144 N HA 0.577 5.317 4.740 0.000 0.000 0.300 144 N C -1.221 174.291 175.510 0.004 0.000 1.102 144 N CA -0.330 52.770 53.050 0.082 0.000 0.886 144 N CB 2.844 41.370 38.487 0.066 0.000 1.203 144 N HN 0.227 nan 8.380 nan 0.000 0.496 145 V N 1.791 121.696 119.914 -0.015 0.000 2.487 145 V HA 0.373 4.493 4.120 0.000 0.000 0.298 145 V C -0.363 175.679 176.094 -0.086 0.000 1.028 145 V CA -0.651 61.581 62.300 -0.112 0.000 0.860 145 V CB 1.911 33.633 31.823 -0.168 0.000 0.991 145 V HN 0.508 nan 8.190 nan 0.000 0.427 146 K N 3.804 124.119 120.400 -0.141 0.000 2.376 146 K HA 0.462 4.782 4.320 0.000 0.000 0.257 146 K C -1.745 174.793 176.600 -0.103 0.000 0.939 146 K CA -0.452 55.795 56.287 -0.066 0.000 0.809 146 K CB 1.546 34.026 32.500 -0.034 0.000 1.121 146 K HN 0.640 nan 8.250 nan 0.000 0.425 147 W N 4.731 126.025 121.300 -0.011 0.000 2.278 147 W HA 0.309 4.969 4.660 0.000 0.000 0.317 147 W C -0.248 176.258 176.519 -0.022 0.000 1.030 147 W CA -0.732 56.607 57.345 -0.010 0.000 1.334 147 W CB 1.181 30.638 29.460 -0.006 0.000 1.215 147 W HN 0.133 nan 8.180 nan 0.000 0.405 148 K N 5.633 126.171 120.400 0.230 0.000 2.263 148 K HA 0.255 4.575 4.320 0.000 0.000 0.282 148 K C 0.559 177.189 176.600 0.050 0.000 1.089 148 K CA -0.305 56.041 56.287 0.098 0.000 0.907 148 K CB 1.445 33.962 32.500 0.028 0.000 1.148 148 K HN 0.500 nan 8.250 nan 0.000 0.470 149 I N 1.023 121.566 120.570 -0.045 0.000 2.186 149 I HA -0.215 3.955 4.170 0.000 0.000 0.228 149 I C 1.590 177.527 176.117 -0.300 0.000 1.062 149 I CA 1.034 62.177 61.300 -0.263 0.000 1.347 149 I CB 0.027 37.761 38.000 -0.443 0.000 1.122 149 I HN 0.550 nan 8.210 nan 0.000 0.402 150 D N -0.363 119.930 120.400 -0.177 0.000 2.348 150 D HA 0.094 4.734 4.640 0.000 0.000 0.211 150 D C 1.177 177.441 176.300 -0.060 0.000 0.998 150 D CA 1.008 54.963 54.000 -0.076 0.000 0.873 150 D CB 1.019 41.875 40.800 0.093 0.000 0.925 150 D HN 0.613 nan 8.370 nan 0.000 0.524 151 G N 0.306 109.077 108.800 -0.049 0.000 4.106 151 G HA2 -0.127 3.833 3.960 0.000 0.000 0.220 151 G HA3 -0.127 3.833 3.960 0.000 0.000 0.220 151 G C 0.044 174.936 174.900 -0.015 0.000 0.853 151 G CA 0.123 45.205 45.100 -0.030 0.000 0.920 151 G HN 0.200 nan 8.290 nan 0.000 0.715 152 S N 0.824 116.515 115.700 -0.015 0.000 2.554 152 S HA 0.617 5.087 4.470 0.000 0.000 0.278 152 S C 0.223 174.829 174.600 0.009 0.000 1.242 152 S CA -0.255 57.944 58.200 -0.003 0.000 1.051 152 S CB 2.078 65.275 63.200 -0.006 0.000 0.986 152 S HN 0.721 nan 8.310 nan 0.000 0.502 153 E N 1.628 121.842 120.200 0.023 0.000 2.422 153 E HA 0.164 4.514 4.350 0.000 0.000 0.260 153 E C -0.145 176.487 176.600 0.052 0.000 1.108 153 E CA -0.603 55.826 56.400 0.048 0.000 0.943 153 E CB 0.506 30.234 29.700 0.046 0.000 0.961 153 E HN 0.689 nan 8.360 nan 0.000 0.443 154 R N 1.336 121.894 120.500 0.098 0.000 2.664 154 R HA 0.169 4.509 4.340 0.000 0.000 0.286 154 R C 0.185 176.532 176.300 0.079 0.000 0.967 154 R CA -0.263 55.877 56.100 0.067 0.000 0.933 154 R CB 1.410 31.736 30.300 0.044 0.000 1.146 154 R HN 0.747 nan 8.270 nan 0.000 0.468 155 Q N 0.603 120.428 119.800 0.042 0.000 2.581 155 Q HA 0.172 4.513 4.340 0.000 0.000 0.222 155 Q C -0.494 175.519 176.000 0.022 0.000 0.904 155 Q CA 0.108 55.937 55.803 0.043 0.000 0.923 155 Q CB 0.428 29.186 28.738 0.034 0.000 1.117 155 Q HN 0.680 nan 8.270 nan 0.000 0.618 156 N N 0.214 118.916 118.700 0.002 0.000 2.497 156 N HA 0.233 4.973 4.740 0.000 0.000 0.268 156 N C 0.649 176.136 175.510 -0.039 0.000 1.171 156 N CA 1.053 54.097 53.050 -0.010 0.000 0.948 156 N CB 1.124 39.606 38.487 -0.009 0.000 1.069 156 N HN 0.426 nan 8.380 nan 0.000 0.460 157 G N -0.009 108.769 108.800 -0.036 0.000 2.307 157 G HA2 -0.245 3.715 3.960 0.000 0.000 0.210 157 G HA3 -0.245 3.715 3.960 0.000 0.000 0.210 157 G C -0.263 174.593 174.900 -0.072 0.000 1.005 157 G CA 0.008 45.068 45.100 -0.067 0.000 0.634 157 G HN 0.622 nan 8.290 nan 0.000 0.496 158 V N 1.843 121.729 119.914 -0.045 0.000 2.655 158 V HA 0.530 4.650 4.120 0.000 0.000 0.300 158 V C 0.666 176.784 176.094 0.040 0.000 1.044 158 V CA 0.366 62.669 62.300 0.005 0.000 1.095 158 V CB 1.336 33.231 31.823 0.120 0.000 0.952 158 V HN 0.385 nan 8.190 nan 0.000 0.485 159 L N 4.381 125.634 121.223 0.049 0.000 2.482 159 L HA 0.497 4.837 4.340 0.000 0.000 0.269 159 L C -0.684 176.230 176.870 0.073 0.000 0.967 159 L CA -0.529 54.350 54.840 0.066 0.000 0.851 159 L CB 1.907 43.989 42.059 0.038 0.000 1.242 159 L HN 0.589 nan 8.230 nan 0.000 0.404 160 N N 1.351 120.118 118.700 0.112 0.000 2.509 160 N HA 0.465 5.205 4.740 0.000 0.000 0.287 160 N C -0.694 174.910 175.510 0.157 0.000 1.121 160 N CA -0.326 52.735 53.050 0.019 0.000 0.977 160 N CB 2.100 40.550 38.487 -0.062 0.000 1.167 160 N HN 0.376 nan 8.380 nan 0.000 0.476 161 S N 1.085 116.776 115.700 -0.015 0.000 2.647 161 S HA 0.527 4.997 4.470 0.000 0.000 0.300 161 S C -1.078 173.643 174.600 0.202 0.000 1.129 161 S CA -0.795 57.539 58.200 0.223 0.000 1.029 161 S CB 0.429 63.704 63.200 0.125 0.000 1.007 161 S HN 0.453 nan 8.310 nan 0.000 0.484 162 W N 1.603 122.940 121.300 0.062 0.000 2.492 162 W HA 0.498 5.158 4.660 0.000 0.000 0.373 162 W C 0.506 177.061 176.519 0.060 0.000 1.323 162 W CA -1.063 56.322 57.345 0.065 0.000 1.406 162 W CB 1.278 30.736 29.460 -0.004 0.000 1.398 162 W HN 0.407 nan 8.180 nan 0.000 0.671 163 T N 0.683 115.461 114.554 0.373 0.000 2.924 163 T HA 0.159 4.509 4.350 0.000 0.000 0.291 163 T C -0.377 174.497 174.700 0.290 0.000 1.045 163 T CA -0.601 61.648 62.100 0.250 0.000 1.015 163 T CB 1.147 70.117 68.868 0.170 0.000 1.103 163 T HN 0.186 nan 8.240 nan 0.000 0.496 164 D N 1.963 122.489 120.400 0.211 0.000 2.360 164 D HA 0.133 4.773 4.640 0.000 0.000 0.242 164 D C 0.477 176.913 176.300 0.226 0.000 1.184 164 D CA -0.092 54.055 54.000 0.244 0.000 0.930 164 D CB 0.720 41.602 40.800 0.137 0.000 1.161 164 D HN 0.529 nan 8.370 nan 0.000 0.447 165 Q N 0.396 120.286 119.800 0.150 0.000 2.524 165 Q HA 0.086 4.426 4.340 0.000 0.000 0.246 165 Q C -0.415 175.543 176.000 -0.070 0.000 1.063 165 Q CA -0.060 55.630 55.803 -0.189 0.000 0.945 165 Q CB 0.334 28.829 28.738 -0.404 0.000 1.292 165 Q HN 0.361 nan 8.270 nan 0.000 0.518 166 D N -0.762 119.573 120.400 -0.109 0.000 2.232 166 D HA 0.115 4.755 4.640 0.000 0.000 0.242 166 D C 0.176 176.448 176.300 -0.046 0.000 1.093 166 D CA -0.266 53.703 54.000 -0.052 0.000 0.845 166 D CB 0.970 41.740 40.800 -0.050 0.000 1.124 166 D HN 0.480 nan 8.370 nan 0.000 0.467 167 S N 3.423 119.111 115.700 -0.021 0.000 2.441 167 S HA -0.304 4.166 4.470 0.000 0.000 0.249 167 S C 1.386 175.976 174.600 -0.018 0.000 1.097 167 S CA 1.397 59.589 58.200 -0.013 0.000 1.080 167 S CB -0.277 62.922 63.200 -0.002 0.000 0.914 167 S HN 0.627 nan 8.310 nan 0.000 0.464 168 K N 0.624 121.009 120.400 -0.025 0.000 2.313 168 K HA 0.143 4.463 4.320 0.000 0.000 0.215 168 K C 0.117 176.694 176.600 -0.037 0.000 1.109 168 K CA 0.598 56.871 56.287 -0.024 0.000 0.895 168 K CB -0.596 31.895 32.500 -0.015 0.000 1.234 168 K HN 0.537 nan 8.250 nan 0.000 0.463 169 D N 1.203 121.577 120.400 -0.044 0.000 2.233 169 D HA 0.097 4.737 4.640 0.000 0.000 0.240 169 D C -0.464 175.779 176.300 -0.095 0.000 1.074 169 D CA -0.548 53.417 54.000 -0.059 0.000 0.838 169 D CB 1.417 42.194 40.800 -0.037 0.000 1.124 169 D HN -0.078 nan 8.370 nan 0.000 0.475 170 S N 1.732 117.346 115.700 -0.142 0.000 3.456 170 S HA 0.207 4.677 4.470 0.000 0.000 0.229 170 S C 0.547 174.962 174.600 -0.309 0.000 1.416 170 S CA -0.765 57.312 58.200 -0.205 0.000 1.197 170 S CB -1.299 61.774 63.200 -0.212 0.000 1.201 170 S HN 0.634 nan 8.310 nan 0.000 0.479 171 T N -0.551 113.870 114.554 -0.222 0.000 2.922 171 T HA 0.541 4.891 4.350 0.000 0.000 0.285 171 T C -0.402 174.142 174.700 -0.260 0.000 1.005 171 T CA -0.702 61.264 62.100 -0.224 0.000 1.061 171 T CB 0.366 69.199 68.868 -0.057 0.000 1.007 171 T HN 0.261 nan 8.240 nan 0.000 0.502 172 Y N 0.777 121.003 120.300 -0.123 0.000 2.304 172 Y HA 0.543 5.093 4.550 0.000 0.000 0.327 172 Y C 0.877 176.522 175.900 -0.425 0.000 1.209 172 Y CA -0.796 57.143 58.100 -0.268 0.000 1.299 172 Y CB 1.087 39.315 38.460 -0.388 0.000 1.249 172 Y HN 0.824 nan 8.280 nan 0.000 0.519 173 S N 3.835 119.569 115.700 0.057 0.000 2.537 173 S HA 0.683 5.153 4.470 0.000 0.000 0.270 173 S C -1.188 173.581 174.600 0.282 0.000 1.142 173 S CA -1.027 57.384 58.200 0.351 0.000 0.870 173 S CB 2.300 65.633 63.200 0.222 0.000 1.112 173 S HN 0.635 nan 8.310 nan 0.000 0.466 174 M N 2.517 122.291 119.600 0.289 0.000 2.484 174 M HA 0.611 5.091 4.480 0.000 0.000 0.289 174 M C -1.238 175.026 176.300 -0.060 0.000 1.206 174 M CA -0.368 54.890 55.300 -0.069 0.000 0.892 174 M CB 2.189 34.487 32.600 -0.502 0.000 1.712 174 M HN 0.861 nan 8.290 nan 0.000 0.462 175 S N 2.189 117.828 115.700 -0.102 0.000 2.664 175 S HA 0.811 5.281 4.470 0.000 0.000 0.304 175 S C -0.959 173.547 174.600 -0.157 0.000 1.099 175 S CA -0.454 57.727 58.200 -0.032 0.000 1.003 175 S CB 1.959 65.219 63.200 0.099 0.000 1.092 175 S HN 0.778 nan 8.310 nan 0.000 0.525 176 S N 0.810 116.455 115.700 -0.093 0.000 2.649 176 S HA 0.608 5.078 4.470 0.000 0.000 0.274 176 S C -1.593 173.086 174.600 0.132 0.000 1.176 176 S CA -0.544 57.674 58.200 0.029 0.000 0.988 176 S CB 1.085 64.309 63.200 0.039 0.000 1.071 176 S HN 0.890 nan 8.310 nan 0.000 0.478 177 T N 4.684 119.288 114.554 0.083 0.000 3.077 177 T HA 0.325 4.675 4.350 0.000 0.000 0.359 177 T C -0.341 174.278 174.700 -0.136 0.000 1.108 177 T CA -0.428 61.645 62.100 -0.044 0.000 1.170 177 T CB 0.528 69.338 68.868 -0.097 0.000 1.045 177 T HN 0.639 nan 8.240 nan 0.000 0.505 178 L N 3.101 124.107 121.223 -0.362 0.000 2.455 178 L HA 0.409 4.749 4.340 0.000 0.000 0.272 178 L C -0.173 176.431 176.870 -0.443 0.000 1.174 178 L CA 0.625 55.105 54.840 -0.599 0.000 0.869 178 L CB 0.531 41.788 42.059 -1.338 0.000 1.130 178 L HN 0.565 nan 8.230 nan 0.000 0.474 179 T N 5.384 119.758 114.554 -0.300 0.000 2.893 179 T HA 0.729 5.079 4.350 0.000 0.000 0.291 179 T C -0.890 173.704 174.700 -0.176 0.000 1.028 179 T CA -0.468 61.487 62.100 -0.241 0.000 0.995 179 T CB 1.763 70.527 68.868 -0.173 0.000 1.051 179 T HN 0.327 nan 8.240 nan 0.000 0.470 180 L N 0.223 121.353 121.223 -0.156 0.000 2.397 180 L HA 0.653 4.993 4.340 0.000 0.000 0.251 180 L C 0.344 177.195 176.870 -0.033 0.000 1.064 180 L CA -1.253 53.546 54.840 -0.068 0.000 0.859 180 L CB 0.017 42.065 42.059 -0.020 0.000 1.468 180 L HN 0.564 nan 8.230 nan 0.000 0.411 181 T N -1.294 113.266 114.554 0.010 0.000 2.939 181 T HA 0.004 4.354 4.350 0.000 0.000 0.319 181 T C 1.082 175.826 174.700 0.074 0.000 1.082 181 T CA -0.166 61.953 62.100 0.032 0.000 1.133 181 T CB 0.486 69.379 68.868 0.041 0.000 1.019 181 T HN 0.766 nan 8.240 nan 0.000 0.548 182 K N 1.246 121.689 120.400 0.073 0.000 2.127 182 K HA -0.255 4.066 4.320 0.000 0.000 0.208 182 K C 1.055 177.749 176.600 0.157 0.000 1.047 182 K CA 2.199 58.565 56.287 0.131 0.000 0.927 182 K CB -0.191 32.364 32.500 0.091 0.000 0.716 182 K HN 0.581 nan 8.250 nan 0.000 0.450 183 D N -0.015 120.445 120.400 0.100 0.000 2.194 183 D HA -0.089 4.551 4.640 0.000 0.000 0.204 183 D C 1.775 178.139 176.300 0.108 0.000 0.964 183 D CA 0.743 54.789 54.000 0.076 0.000 0.846 183 D CB 0.104 40.932 40.800 0.047 0.000 0.962 183 D HN 0.373 nan 8.370 nan 0.000 0.490 184 E N -0.682 119.601 120.200 0.139 0.000 2.072 184 E HA -0.208 4.142 4.350 0.000 0.000 0.191 184 E C 1.842 178.634 176.600 0.319 0.000 0.985 184 E CA 0.528 57.040 56.400 0.186 0.000 0.801 184 E CB -0.064 29.724 29.700 0.147 0.000 0.750 184 E HN 0.273 nan 8.360 nan 0.000 0.452 185 Y N 2.077 122.470 120.300 0.154 0.000 2.070 185 Y HA -0.216 4.334 4.550 0.000 0.000 0.280 185 Y C 1.834 177.911 175.900 0.296 0.000 1.148 185 Y CA 2.076 60.308 58.100 0.221 0.000 1.125 185 Y CB -0.637 37.832 38.460 0.014 0.000 0.975 185 Y HN 0.051 nan 8.280 nan 0.000 0.492 186 E N 0.008 120.194 120.200 -0.024 0.000 2.187 186 E HA -0.289 4.061 4.350 0.000 0.000 0.199 186 E C 2.008 178.581 176.600 -0.045 0.000 1.004 186 E CA 1.287 57.586 56.400 -0.168 0.000 0.813 186 E CB -0.273 29.386 29.700 -0.068 0.000 0.736 186 E HN 0.399 nan 8.360 nan 0.000 0.468 187 R N 0.187 120.723 120.500 0.061 0.000 2.325 187 R HA 0.013 4.353 4.340 0.000 0.000 0.214 187 R C 0.210 176.381 176.300 -0.214 0.000 0.961 187 R CA 0.176 56.248 56.100 -0.046 0.000 1.086 187 R CB 0.108 30.378 30.300 -0.050 0.000 1.037 187 R HN 0.220 nan 8.270 nan 0.000 0.493 188 H N -2.482 116.572 119.070 -0.027 0.000 3.038 188 H HA 0.137 4.693 4.556 0.000 0.000 0.289 188 H C 0.015 175.238 175.328 -0.175 0.000 1.510 188 H CA -0.758 55.213 56.048 -0.129 0.000 1.227 188 H CB 1.085 30.710 29.762 -0.227 0.000 1.880 188 H HN 0.009 nan 8.280 nan 0.000 0.594 189 N N -0.043 118.580 118.700 -0.127 0.000 2.249 189 N HA -0.056 4.684 4.740 0.000 0.000 0.239 189 N C 0.261 175.607 175.510 -0.273 0.000 1.185 189 N CA 0.224 53.192 53.050 -0.136 0.000 0.825 189 N CB 0.983 39.434 38.487 -0.060 0.000 1.372 189 N HN 0.307 nan 8.380 nan 0.000 0.472 190 S N -0.515 114.965 115.700 -0.367 0.000 2.617 190 S HA 0.347 4.817 4.470 0.000 0.000 0.259 190 S C -1.183 172.912 174.600 -0.841 0.000 1.301 190 S CA 0.125 58.079 58.200 -0.410 0.000 0.984 190 S CB 0.205 63.270 63.200 -0.226 0.000 0.954 190 S HN 0.311 nan 8.310 nan 0.000 0.572 191 Y N -0.088 120.055 120.300 -0.261 0.000 2.110 191 Y HA 0.146 4.696 4.550 0.000 0.000 0.312 191 Y C -0.193 175.694 175.900 -0.021 0.000 1.176 191 Y CA -0.760 57.238 58.100 -0.170 0.000 1.670 191 Y CB 0.546 38.700 38.460 -0.511 0.000 1.272 191 Y HN 0.588 nan 8.280 nan 0.000 0.393 192 T N 2.465 117.146 114.554 0.212 0.000 2.895 192 T HA 0.591 4.941 4.350 0.000 0.000 0.283 192 T C -0.767 173.941 174.700 0.014 0.000 1.014 192 T CA -0.400 61.767 62.100 0.112 0.000 1.037 192 T CB 0.818 69.697 68.868 0.018 0.000 1.006 192 T HN 0.642 nan 8.240 nan 0.000 0.468 193 c N 3.570 121.967 118.600 -0.338 0.000 2.397 193 c HA 0.786 5.356 4.570 0.000 0.000 0.325 193 c C -0.576 173.232 174.090 -0.471 0.000 1.201 193 c CA -0.986 54.837 56.329 -0.843 0.000 1.377 193 c CB 0.122 41.548 42.510 -1.806 0.000 2.038 193 c HN 0.965 nan 8.230 nan 0.000 0.457 194 E N 3.482 123.455 120.200 -0.378 0.000 2.165 194 E HA 0.659 5.009 4.350 0.000 0.000 0.266 194 E C -0.422 176.055 176.600 -0.204 0.000 0.889 194 E CA -0.584 55.680 56.400 -0.227 0.000 0.756 194 E CB 1.823 31.443 29.700 -0.134 0.000 1.131 194 E HN 0.949 nan 8.360 nan 0.000 0.411 195 A N 3.179 125.890 122.820 -0.182 0.000 2.290 195 A HA 0.565 4.886 4.320 0.000 0.000 0.310 195 A C -0.338 177.191 177.584 -0.092 0.000 1.202 195 A CA -0.481 51.455 52.037 -0.168 0.000 0.837 195 A CB 0.862 19.731 19.000 -0.219 0.000 1.139 195 A HN 0.609 nan 8.150 nan 0.000 0.509 196 T N 2.414 116.942 114.554 -0.043 0.000 2.879 196 T HA 0.545 4.895 4.350 0.000 0.000 0.290 196 T C -0.722 174.037 174.700 0.097 0.000 0.993 196 T CA -0.326 61.783 62.100 0.016 0.000 0.975 196 T CB 0.924 69.794 68.868 0.005 0.000 0.981 196 T HN 0.760 nan 8.240 nan 0.000 0.439 197 H N 1.718 120.776 119.070 -0.019 0.000 2.865 197 H HA 0.367 4.923 4.556 0.000 0.000 0.372 197 H C 0.796 176.142 175.328 0.030 0.000 1.173 197 H CA -0.790 55.269 56.048 0.018 0.000 1.147 197 H CB 2.072 31.838 29.762 0.007 0.000 1.805 197 H HN 0.542 nan 8.280 nan 0.000 0.553 198 K N 1.219 121.325 120.400 -0.490 0.000 2.144 198 K HA -0.196 4.124 4.320 0.000 0.000 0.209 198 K C 1.431 177.974 176.600 -0.095 0.000 1.047 198 K CA 2.171 58.264 56.287 -0.324 0.000 0.927 198 K CB -0.303 31.943 32.500 -0.423 0.000 0.716 198 K HN 0.587 nan 8.250 nan 0.000 0.454 199 T N -0.320 114.296 114.554 0.102 0.000 2.803 199 T HA -0.082 4.268 4.350 0.000 0.000 0.269 199 T C 0.560 175.348 174.700 0.147 0.000 1.052 199 T CA 1.237 63.520 62.100 0.306 0.000 1.136 199 T CB -0.069 69.184 68.868 0.643 0.000 0.864 199 T HN 0.279 nan 8.240 nan 0.000 0.467 200 S N -1.631 114.134 115.700 0.108 0.000 2.542 200 S HA 0.343 4.813 4.470 0.000 0.000 0.276 200 S C 0.938 175.561 174.600 0.038 0.000 1.148 200 S CA -0.086 58.150 58.200 0.059 0.000 0.886 200 S CB 1.291 64.522 63.200 0.051 0.000 1.109 200 S HN 0.314 nan 8.310 nan 0.000 0.458 201 T N 0.667 115.235 114.554 0.022 0.000 2.951 201 T HA 0.085 4.435 4.350 0.000 0.000 0.268 201 T C 0.793 175.497 174.700 0.007 0.000 1.073 201 T CA 0.549 62.656 62.100 0.012 0.000 1.134 201 T CB -0.338 68.535 68.868 0.009 0.000 0.884 201 T HN 0.445 nan 8.240 nan 0.000 0.479 202 S N 4.379 120.084 115.700 0.008 0.000 2.481 202 S HA 0.238 4.708 4.470 0.000 0.000 0.282 202 S C -2.155 172.444 174.600 -0.002 0.000 1.243 202 S CA -1.050 57.150 58.200 0.001 0.000 1.078 202 S CB 0.240 63.440 63.200 0.001 0.000 0.916 202 S HN 0.425 nan 8.310 nan 0.000 0.495 203 P HA 0.041 nan 4.420 nan 0.000 0.265 203 P C -0.435 176.842 177.300 -0.038 0.000 1.187 203 P CA -0.350 62.732 63.100 -0.029 0.000 0.766 203 P CB 0.279 31.955 31.700 -0.040 0.000 0.820 204 I N 3.173 123.709 120.570 -0.057 0.000 2.517 204 I HA 0.049 4.220 4.170 0.000 0.000 0.285 204 I C 0.580 176.649 176.117 -0.080 0.000 1.106 204 I CA -0.503 60.758 61.300 -0.065 0.000 1.402 204 I CB -0.321 37.626 38.000 -0.088 0.000 1.399 204 I HN 0.044 nan 8.210 nan 0.000 0.535 205 V N 7.310 127.188 119.914 -0.061 0.000 2.398 205 V HA 0.490 4.610 4.120 0.000 0.000 0.286 205 V C 0.329 176.392 176.094 -0.051 0.000 1.026 205 V CA -0.815 61.445 62.300 -0.066 0.000 0.868 205 V CB 1.454 33.249 31.823 -0.046 0.000 0.982 205 V HN 0.604 nan 8.190 nan 0.000 0.443 206 K N 2.370 122.733 120.400 -0.062 0.000 2.422 206 K HA 0.830 5.150 4.320 0.000 0.000 0.251 206 K C -0.560 176.047 176.600 0.012 0.000 0.933 206 K CA -0.409 55.868 56.287 -0.016 0.000 0.798 206 K CB 2.596 35.091 32.500 -0.008 0.000 1.238 206 K HN 0.732 nan 8.250 nan 0.000 0.428 207 S N 0.929 116.679 115.700 0.083 0.000 2.873 207 S HA 0.816 5.286 4.470 0.000 0.000 0.303 207 S C -2.007 172.757 174.600 0.274 0.000 1.222 207 S CA -0.627 57.659 58.200 0.144 0.000 0.923 207 S CB 0.861 64.091 63.200 0.050 0.000 1.286 207 S HN 0.600 nan 8.310 nan 0.000 0.571 208 F N 0.073 120.096 119.950 0.123 0.000 2.985 208 F HA 0.654 5.181 4.527 0.000 0.000 0.332 208 F C -2.421 173.481 175.800 0.170 0.000 1.126 208 F CA -0.931 57.144 58.000 0.125 0.000 0.884 208 F CB 0.663 39.737 39.000 0.124 0.000 1.361 208 F HN 0.445 nan 8.300 nan 0.000 0.450 209 N N 1.088 119.954 118.700 0.276 0.000 2.500 209 N HA 0.345 5.085 4.740 0.000 0.000 0.291 209 N C -0.129 175.560 175.510 0.299 0.000 1.092 209 N CA -0.790 52.323 53.050 0.105 0.000 0.890 209 N CB 2.329 40.868 38.487 0.087 0.000 1.466 209 N HN 0.800 nan 8.380 nan 0.000 0.507 210 R N 0.851 121.511 120.500 0.267 0.000 2.241 210 R HA -0.024 4.316 4.340 0.000 0.000 0.224 210 R C 0.647 177.051 176.300 0.174 0.000 1.101 210 R CA 1.077 57.377 56.100 0.333 0.000 0.995 210 R CB -0.196 30.228 30.300 0.207 0.000 0.870 210 R HN 0.442 nan 8.270 nan 0.000 0.463 211 N N 0.938 119.706 118.700 0.113 0.000 2.405 211 N HA 0.005 4.745 4.740 0.000 0.000 0.175 211 N C -0.479 175.077 175.510 0.076 0.000 1.051 211 N CA 0.284 53.376 53.050 0.070 0.000 0.899 211 N CB 0.224 38.730 38.487 0.032 0.000 1.000 211 N HN 0.287 nan 8.380 nan 0.000 0.451 212 E N 0.000 120.263 120.200 0.106 0.000 2.725 212 E HA 0.000 4.350 4.350 0.000 0.000 0.291 212 E CA 0.000 56.462 56.400 0.104 0.000 0.976 212 E CB 0.000 29.749 29.700 0.081 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440