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_O 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 NEC 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 0.000 175.978 176.000 -0.037 0.000 1.003 1 Q CA 0.000 55.786 55.803 -0.028 0.000 1.022 1 Q CB 0.000 28.729 28.738 -0.016 0.000 1.108 2 V N -0.243 119.638 119.914 -0.054 0.000 2.472 2 V HA 0.705 4.824 4.120 -0.001 0.000 0.290 2 V C 0.392 176.445 176.094 -0.068 0.000 1.037 2 V CA -0.834 61.429 62.300 -0.062 0.000 0.908 2 V CB 2.060 33.836 31.823 -0.079 0.000 0.985 2 V HN -0.092 nan 8.190 nan 0.000 0.454 3 V N 5.734 125.615 119.914 -0.055 0.000 2.448 3 V HA 0.439 4.558 4.120 -0.001 0.000 0.295 3 V C -0.109 175.961 176.094 -0.041 0.000 1.025 3 V CA -0.485 61.790 62.300 -0.042 0.000 0.859 3 V CB 1.763 33.573 31.823 -0.023 0.000 0.988 3 V HN 0.766 nan 8.190 nan 0.000 0.431 4 L N 4.654 125.857 121.223 -0.033 0.000 2.305 4 L HA 0.449 4.788 4.340 -0.001 0.000 0.281 4 L C 0.298 177.179 176.870 0.018 0.000 1.085 4 L CA 0.014 54.842 54.840 -0.020 0.000 0.813 4 L CB 1.226 43.274 42.059 -0.019 0.000 1.157 4 L HN 0.531 nan 8.230 nan 0.000 0.436 5 T N 3.394 117.960 114.554 0.019 0.000 3.053 5 T HA 0.200 4.550 4.350 -0.001 0.000 0.363 5 T C -0.012 174.729 174.700 0.068 0.000 1.239 5 T CA -0.581 61.544 62.100 0.043 0.000 1.071 5 T CB 0.505 69.393 68.868 0.032 0.000 1.089 5 T HN 0.459 nan 8.240 nan 0.000 0.527 6 Q N 1.322 121.177 119.800 0.092 0.000 2.432 6 Q HA 0.127 4.466 4.340 -0.001 0.000 0.264 6 Q C 1.350 177.413 176.000 0.106 0.000 1.035 6 Q CA -0.080 55.798 55.803 0.126 0.000 0.908 6 Q CB 0.963 29.784 28.738 0.138 0.000 1.280 6 Q HN 0.643 nan 8.270 nan 0.000 0.455 7 S N 2.316 118.087 115.700 0.119 0.000 2.315 7 S HA 0.047 4.516 4.470 -0.001 0.000 0.196 7 S C -1.676 172.964 174.600 0.066 0.000 1.045 7 S CA 0.106 58.359 58.200 0.088 0.000 1.055 7 S CB -0.750 62.504 63.200 0.090 0.000 0.963 7 S HN 0.495 nan 8.310 nan 0.000 0.439 8 P HA 0.343 nan 4.420 nan 0.000 0.280 8 P C 0.606 177.933 177.300 0.046 0.000 1.244 8 P CA -0.121 63.005 63.100 0.044 0.000 0.784 8 P CB 0.885 32.608 31.700 0.037 0.000 0.913 9 G N 2.355 111.177 108.800 0.038 0.000 2.418 9 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.217 9 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.217 9 G C 0.283 175.199 174.900 0.028 0.000 1.158 9 G CA 0.655 45.775 45.100 0.033 0.000 0.771 9 G HN 0.467 nan 8.290 nan 0.000 0.545 10 I N -0.347 120.239 120.570 0.028 0.000 2.722 10 I HA 0.524 4.693 4.170 -0.001 0.000 0.295 10 I C -0.365 175.773 176.117 0.035 0.000 1.161 10 I CA -0.839 60.479 61.300 0.030 0.000 1.032 10 I CB 2.454 40.467 38.000 0.020 0.000 1.244 10 I HN 0.278 nan 8.210 nan 0.000 0.421 11 M N 3.153 122.780 119.600 0.044 0.000 2.622 11 M HA 0.766 5.245 4.480 -0.001 0.000 0.276 11 M C -1.312 175.025 176.300 0.062 0.000 1.265 11 M CA -0.487 54.840 55.300 0.045 0.000 0.850 11 M CB 2.405 35.026 32.600 0.034 0.000 1.720 11 M HN 0.438 nan 8.290 nan 0.000 0.465 12 S N 1.213 116.951 115.700 0.063 0.000 2.500 12 S HA 0.981 5.451 4.470 -0.001 0.000 0.301 12 S C -0.934 173.698 174.600 0.053 0.000 1.092 12 S CA -0.106 58.141 58.200 0.078 0.000 1.030 12 S CB 1.733 65.003 63.200 0.117 0.000 1.031 12 S HN 1.320 nan 8.310 nan 0.000 0.483 13 A N 2.582 125.426 122.820 0.040 0.000 2.527 13 A HA 0.895 5.214 4.320 -0.001 0.000 0.293 13 A C -0.319 177.269 177.584 0.007 0.000 1.117 13 A CA -0.886 51.161 52.037 0.016 0.000 0.723 13 A CB 1.531 20.529 19.000 -0.004 0.000 1.313 13 A HN 0.991 nan 8.150 nan 0.000 0.411 14 S N 0.903 116.599 115.700 -0.007 0.000 2.638 14 S HA 0.683 5.152 4.470 -0.001 0.000 0.298 14 S C -2.819 171.759 174.600 -0.037 0.000 1.111 14 S CA -1.368 56.821 58.200 -0.019 0.000 1.027 14 S CB 1.010 64.205 63.200 -0.009 0.000 1.064 14 S HN 0.514 nan 8.310 nan 0.000 0.525 15 P HA 0.197 nan 4.420 nan 0.000 0.262 15 P C 1.041 178.311 177.300 -0.050 0.000 1.182 15 P CA 1.286 64.353 63.100 -0.055 0.000 0.761 15 P CB 0.078 31.741 31.700 -0.061 0.000 0.795 16 G N 1.914 110.679 108.800 -0.057 0.000 2.299 16 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.237 16 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.237 16 G C 0.206 175.073 174.900 -0.055 0.000 1.027 16 G CA 0.257 45.325 45.100 -0.055 0.000 0.619 16 G HN 0.704 nan 8.290 nan 0.000 0.513 17 E N 1.293 121.463 120.200 -0.050 0.000 2.373 17 E HA 0.549 4.898 4.350 -0.001 0.000 0.263 17 E C 0.142 176.706 176.600 -0.060 0.000 1.073 17 E CA -0.559 55.813 56.400 -0.046 0.000 0.894 17 E CB 0.870 30.552 29.700 -0.032 0.000 1.008 17 E HN 0.269 nan 8.360 nan 0.000 0.420 18 K N 1.518 121.885 120.400 -0.056 0.000 2.412 18 K HA 0.154 4.473 4.320 -0.001 0.000 0.281 18 K C -1.203 175.360 176.600 -0.062 0.000 1.027 18 K CA -0.227 56.021 56.287 -0.064 0.000 0.989 18 K CB 1.077 33.546 32.500 -0.051 0.000 0.935 18 K HN 0.367 nan 8.250 nan 0.000 0.475 19 V N 3.769 123.635 119.914 -0.080 0.000 2.483 19 V HA 0.266 4.385 4.120 -0.001 0.000 0.297 19 V C -1.023 175.026 176.094 -0.076 0.000 1.027 19 V CA -0.328 61.929 62.300 -0.072 0.000 0.855 19 V CB 2.000 33.776 31.823 -0.078 0.000 0.995 19 V HN 0.823 nan 8.190 nan 0.000 0.424 20 T N 8.011 122.532 114.554 -0.054 0.000 3.060 20 T HA 0.506 4.855 4.350 -0.001 0.000 0.367 20 T C -0.120 174.563 174.700 -0.029 0.000 1.229 20 T CA -0.210 61.859 62.100 -0.052 0.000 1.104 20 T CB -0.215 68.631 68.868 -0.038 0.000 1.083 20 T HN 0.507 nan 8.240 nan 0.000 0.524 21 I N 3.465 124.000 120.570 -0.058 0.000 2.892 21 I HA 0.188 4.357 4.170 -0.001 0.000 0.287 21 I C 1.094 177.264 176.117 0.088 0.000 1.205 21 I CA 0.322 61.625 61.300 0.005 0.000 1.409 21 I CB 0.958 38.928 38.000 -0.051 0.000 1.367 21 I HN 0.492 nan 8.210 nan 0.000 0.597 22 T N 3.072 117.735 114.554 0.181 0.000 2.807 22 T HA 0.565 4.914 4.350 -0.001 0.000 0.277 22 T C -1.066 173.836 174.700 0.336 0.000 1.006 22 T CA -0.577 61.670 62.100 0.246 0.000 1.006 22 T CB 1.913 70.873 68.868 0.153 0.000 1.274 22 T HN 0.760 nan 8.240 nan 0.000 0.569 23 c N 1.101 119.861 118.600 0.267 0.000 3.252 23 c HA 0.562 5.131 4.570 -0.001 0.000 0.447 23 c C -1.100 173.038 174.090 0.081 0.000 0.926 23 c CA -0.528 55.898 56.329 0.161 0.000 1.211 23 c CB -0.239 42.320 42.510 0.082 0.000 1.616 23 c HN 0.839 nan 8.230 nan 0.000 0.626 24 S N 2.867 118.580 115.700 0.021 0.000 2.568 24 S HA 0.941 5.410 4.470 -0.001 0.000 0.302 24 S C -0.120 174.433 174.600 -0.078 0.000 1.082 24 S CA 0.097 58.285 58.200 -0.020 0.000 1.009 24 S CB 1.768 64.973 63.200 0.008 0.000 1.069 24 S HN 1.521 nan 8.310 nan 0.000 0.500 25 A N 1.258 124.008 122.820 -0.117 0.000 2.350 25 A HA 0.608 4.927 4.320 -0.001 0.000 0.324 25 A C 1.085 178.623 177.584 -0.076 0.000 1.118 25 A CA -0.367 51.597 52.037 -0.121 0.000 0.783 25 A CB 0.884 19.768 19.000 -0.192 0.000 1.236 25 A HN 0.896 nan 8.150 nan 0.000 0.457 26 S N 1.494 117.159 115.700 -0.059 0.000 2.356 26 S HA -0.074 4.396 4.470 -0.001 0.000 0.223 26 S C 1.115 175.692 174.600 -0.040 0.000 1.032 26 S CA 1.391 59.567 58.200 -0.040 0.000 1.005 26 S CB -0.679 62.502 63.200 -0.032 0.000 0.867 26 S HN 1.732 nan 8.310 nan 0.000 0.449 27 S N 0.834 116.505 115.700 -0.049 0.000 2.621 27 S HA 0.649 5.118 4.470 -0.001 0.000 0.302 27 S C -0.127 174.434 174.600 -0.066 0.000 1.093 27 S CA -0.374 57.799 58.200 -0.046 0.000 1.017 27 S CB 1.576 64.752 63.200 -0.039 0.000 1.077 27 S HN 0.503 nan 8.310 nan 0.000 0.517 28 S N 0.432 116.099 115.700 -0.056 0.000 2.576 28 S HA 0.500 4.969 4.470 -0.001 0.000 0.272 28 S C -0.038 174.513 174.600 -0.081 0.000 1.352 28 S CA 0.115 58.274 58.200 -0.068 0.000 1.021 28 S CB -0.412 62.766 63.200 -0.035 0.000 0.887 28 S HN 1.912 nan 8.310 nan 0.000 0.542 29 V N 0.849 120.701 119.914 -0.102 0.000 3.178 29 V HA 0.567 4.687 4.120 -0.001 0.000 0.302 29 V C 0.552 176.643 176.094 -0.006 0.000 1.262 29 V CA -0.206 62.050 62.300 -0.074 0.000 1.030 29 V CB 1.161 32.932 31.823 -0.086 0.000 1.074 29 V HN 0.871 nan 8.190 nan 0.000 0.438 30 S N 0.338 115.990 115.700 -0.079 0.000 2.406 30 S HA 0.218 4.687 4.470 -0.001 0.000 0.228 30 S C -0.041 174.395 174.600 -0.273 0.000 1.020 30 S CA 1.206 59.197 58.200 -0.348 0.000 0.965 30 S CB -0.485 62.232 63.200 -0.806 0.000 0.798 30 S HN 0.907 nan 8.310 nan 0.000 0.488 31 Y N -0.497 120.033 120.300 0.384 0.000 2.480 31 Y HA 0.630 5.179 4.550 -0.001 0.000 0.329 31 Y C -0.569 175.633 175.900 0.503 0.000 1.127 31 Y CA -1.730 56.608 58.100 0.398 0.000 1.037 31 Y CB 1.028 39.624 38.460 0.226 0.000 1.320 31 Y HN -0.035 nan 8.280 nan 0.000 0.446 32 M N 2.333 122.346 119.600 0.688 0.000 2.423 32 M HA 0.541 5.020 4.480 -0.001 0.000 0.335 32 M C -1.524 174.817 176.300 0.069 0.000 1.177 32 M CA -0.985 54.555 55.300 0.400 0.000 1.038 32 M CB 0.617 33.471 32.600 0.423 0.000 1.641 32 M HN 0.512 nan 8.290 nan 0.000 0.455 33 Y N 1.187 121.491 120.300 0.007 0.000 2.545 33 Y HA 0.649 5.198 4.550 -0.001 0.000 0.324 33 Y C -1.099 174.683 175.900 -0.196 0.000 1.220 33 Y CA -0.606 57.513 58.100 0.032 0.000 1.290 33 Y CB 1.083 39.619 38.460 0.126 0.000 1.355 33 Y HN 0.662 nan 8.280 nan 0.000 0.516 34 W N 0.720 122.036 121.300 0.028 0.000 3.439 34 W HA 0.552 5.211 4.660 -0.001 0.000 0.323 34 W C -1.994 174.412 176.519 -0.189 0.000 1.174 34 W CA -0.551 56.859 57.345 0.108 0.000 1.224 34 W CB 1.235 30.777 29.460 0.136 0.000 1.348 34 W HN 0.135 nan 8.180 nan 0.000 0.498 35 F N 2.013 122.275 119.950 0.521 0.000 2.538 35 F HA 0.544 5.071 4.527 -0.001 0.000 0.325 35 F C 0.246 176.064 175.800 0.031 0.000 1.066 35 F CA -1.153 57.029 58.000 0.304 0.000 0.946 35 F CB 1.975 41.110 39.000 0.226 0.000 1.199 35 F HN 0.159 nan 8.300 nan 0.000 0.473 36 Q N 2.013 121.726 119.800 -0.145 0.000 2.387 36 Q HA 0.512 4.852 4.340 -0.001 0.000 0.273 36 Q C -1.740 174.042 176.000 -0.364 0.000 1.089 36 Q CA -0.782 54.555 55.803 -0.776 0.000 0.824 36 Q CB 2.700 30.374 28.738 -1.773 0.000 1.367 36 Q HN 0.831 nan 8.270 nan 0.000 0.443 37 Q N 2.550 122.116 119.800 -0.390 0.000 2.281 37 Q HA 0.394 4.733 4.340 -0.001 0.000 0.263 37 Q C -1.786 174.090 176.000 -0.207 0.000 0.989 37 Q CA -0.573 55.131 55.803 -0.165 0.000 0.852 37 Q CB 1.872 30.628 28.738 0.031 0.000 1.337 37 Q HN 0.517 nan 8.270 nan 0.000 0.418 38 K N 3.076 123.390 120.400 -0.144 0.000 2.106 38 K HA 0.539 4.858 4.320 -0.001 0.000 0.246 38 K C -2.554 174.021 176.600 -0.040 0.000 0.987 38 K CA -1.894 54.336 56.287 -0.095 0.000 0.904 38 K CB 0.787 33.242 32.500 -0.075 0.000 1.071 38 K HN 0.415 nan 8.250 nan 0.000 0.453 39 P HA -0.052 nan 4.420 nan 0.000 0.263 39 P C 0.227 177.527 177.300 0.001 0.000 1.175 39 P CA 0.879 63.980 63.100 0.002 0.000 0.761 39 P CB 0.319 32.029 31.700 0.018 0.000 0.794 40 G N 1.787 110.588 108.800 0.002 0.000 2.320 40 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.291 40 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.291 40 G C 0.491 175.389 174.900 -0.004 0.000 0.994 40 G CA 0.877 45.977 45.100 -0.000 0.000 0.760 40 G HN 0.724 nan 8.290 nan 0.000 0.514 41 T N -0.028 114.521 114.554 -0.008 0.000 2.945 41 T HA 0.597 4.946 4.350 -0.001 0.000 0.286 41 T C 0.938 175.631 174.700 -0.013 0.000 1.025 41 T CA 0.315 62.411 62.100 -0.006 0.000 1.039 41 T CB 0.861 69.728 68.868 -0.002 0.000 1.068 41 T HN 0.569 nan 8.240 nan 0.000 0.497 42 S N 4.299 119.995 115.700 -0.007 0.000 2.563 42 S HA 0.237 4.707 4.470 -0.001 0.000 0.284 42 S C -2.387 172.211 174.600 -0.003 0.000 1.331 42 S CA -1.022 57.169 58.200 -0.013 0.000 1.047 42 S CB -0.216 62.985 63.200 0.001 0.000 0.859 42 S HN 0.588 nan 8.310 nan 0.000 0.514 43 P HA 0.295 nan 4.420 nan 0.000 0.272 43 P C -0.591 176.788 177.300 0.132 0.000 1.230 43 P CA -0.289 62.827 63.100 0.026 0.000 0.788 43 P CB 0.514 32.158 31.700 -0.093 0.000 0.949 44 K N 0.620 121.160 120.400 0.235 0.000 2.444 44 K HA 0.458 4.777 4.320 -0.001 0.000 0.252 44 K C -0.711 176.177 176.600 0.480 0.000 0.993 44 K CA -1.132 55.348 56.287 0.321 0.000 0.847 44 K CB 1.846 34.497 32.500 0.252 0.000 1.340 44 K HN 0.354 nan 8.250 nan 0.000 0.446 45 L N 3.450 124.912 121.223 0.397 0.000 2.325 45 L HA 0.063 4.402 4.340 -0.001 0.000 0.284 45 L C 0.335 177.394 176.870 0.314 0.000 1.089 45 L CA 0.194 55.154 54.840 0.200 0.000 0.836 45 L CB 0.118 42.274 42.059 0.162 0.000 1.184 45 L HN 0.818 nan 8.230 nan 0.000 0.444 46 W N 5.179 126.397 121.300 -0.137 0.000 2.681 46 W HA 0.129 4.788 4.660 -0.002 0.000 0.311 46 W C 0.612 177.059 176.519 -0.119 0.000 1.100 46 W CA 0.021 57.297 57.345 -0.115 0.000 1.504 46 W CB 0.374 29.762 29.460 -0.119 0.000 1.201 46 W HN 0.307 nan 8.180 nan 0.000 0.488 47 I N 0.521 121.180 120.570 0.149 0.000 2.525 47 I HA 0.217 4.386 4.170 -0.001 0.000 0.301 47 I C -0.847 175.298 176.117 0.046 0.000 0.992 47 I CA -1.078 60.199 61.300 -0.039 0.000 1.162 47 I CB 1.638 39.613 38.000 -0.043 0.000 1.332 47 I HN -0.030 nan 8.210 nan 0.000 0.458 48 Y N 0.979 121.197 120.300 -0.137 0.000 2.576 48 Y HA 0.549 5.098 4.550 -0.002 0.000 0.346 48 Y C 0.299 175.889 175.900 -0.516 0.000 1.018 48 Y CA -1.920 55.955 58.100 -0.375 0.000 1.050 48 Y CB 1.221 39.581 38.460 -0.167 0.000 1.280 48 Y HN 0.589 nan 8.280 nan 0.000 0.474 49 S N 0.951 116.205 115.700 -0.744 0.000 3.706 49 S HA -0.273 4.196 4.470 -0.001 0.000 0.363 49 S C 0.780 175.188 174.600 -0.319 0.000 0.999 49 S CA 1.084 58.900 58.200 -0.640 0.000 1.143 49 S CB -2.362 60.561 63.200 -0.461 0.000 0.902 49 S HN 1.243 nan 8.310 nan 0.000 0.476 50 T N -1.359 113.091 114.554 -0.173 0.000 11.701 50 T HA -0.340 4.009 4.350 -0.001 0.000 0.417 50 T C 0.741 175.389 174.700 -0.086 0.000 1.459 50 T CA 2.461 64.534 62.100 -0.044 0.000 2.421 50 T CB -1.499 67.321 68.868 -0.079 0.000 2.867 50 T HN 1.608 nan 8.240 nan 0.000 0.931 51 S N 0.002 115.590 115.700 -0.187 0.000 3.041 51 S HA 0.431 4.900 4.470 -0.001 0.000 0.250 51 S C -0.708 173.703 174.600 -0.315 0.000 0.898 51 S CA -0.771 57.301 58.200 -0.214 0.000 1.100 51 S CB 0.456 63.562 63.200 -0.157 0.000 1.149 51 S HN 0.376 nan 8.310 nan 0.000 0.540 52 N N 1.969 120.361 118.700 -0.513 0.000 2.446 52 N HA 0.573 5.312 4.740 -0.001 0.000 0.265 52 N C -0.720 174.279 175.510 -0.852 0.000 0.975 52 N CA -0.427 52.167 53.050 -0.761 0.000 0.928 52 N CB 1.115 38.836 38.487 -1.278 0.000 1.160 52 N HN 0.317 nan 8.380 nan 0.000 0.495 53 L N 1.148 122.061 121.223 -0.516 0.000 2.439 53 L HA 0.434 4.774 4.340 -0.001 0.000 0.269 53 L C 0.915 177.629 176.870 -0.260 0.000 1.179 53 L CA -0.432 54.167 54.840 -0.401 0.000 0.828 53 L CB 0.426 42.288 42.059 -0.328 0.000 1.106 53 L HN 0.431 nan 8.230 nan 0.000 0.467 54 A N 1.900 124.613 122.820 -0.179 0.000 2.309 54 A HA 0.407 4.727 4.320 -0.001 0.000 0.298 54 A C 0.417 177.956 177.584 -0.075 0.000 1.165 54 A CA -0.428 51.623 52.037 0.022 0.000 0.821 54 A CB 0.771 19.848 19.000 0.128 0.000 1.102 54 A HN 0.767 nan 8.150 nan 0.000 0.500 55 S N 2.090 117.786 115.700 -0.005 0.000 4.004 55 S HA 0.228 4.697 4.470 -0.001 0.000 0.480 55 S C 1.372 175.948 174.600 -0.040 0.000 1.098 55 S CA 1.412 59.599 58.200 -0.020 0.000 1.033 55 S CB -0.936 62.272 63.200 0.015 0.000 0.714 55 S HN 2.677 nan 8.310 nan 0.000 0.501 56 G N 2.621 111.381 108.800 -0.066 0.000 2.259 56 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.217 56 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.217 56 G C 0.120 174.930 174.900 -0.151 0.000 1.001 56 G CA -0.203 44.859 45.100 -0.062 0.000 0.627 56 G HN 1.379 nan 8.290 nan 0.000 0.501 57 V N 3.585 123.289 119.914 -0.349 0.000 2.470 57 V HA 0.395 4.514 4.120 -0.001 0.000 0.276 57 V C -1.259 174.677 176.094 -0.263 0.000 1.040 57 V CA -0.842 61.081 62.300 -0.628 0.000 1.008 57 V CB 1.022 32.208 31.823 -1.061 0.000 0.990 57 V HN 0.218 nan 8.190 nan 0.000 0.477 58 P HA 0.133 nan 4.420 nan 0.000 0.268 58 P C 0.527 177.822 177.300 -0.008 0.000 1.205 58 P CA -0.111 62.993 63.100 0.007 0.000 0.771 58 P CB 0.738 32.483 31.700 0.075 0.000 0.858 59 A N 3.895 126.687 122.820 -0.046 0.000 2.225 59 A HA -0.191 4.128 4.320 -0.001 0.000 0.215 59 A C 1.934 179.486 177.584 -0.053 0.000 1.164 59 A CA 1.061 53.063 52.037 -0.058 0.000 0.710 59 A CB -0.833 18.130 19.000 -0.061 0.000 0.780 59 A HN 0.671 nan 8.150 nan 0.000 0.473 60 R N -2.098 118.359 120.500 -0.071 0.000 2.115 60 R HA 0.015 4.355 4.340 -0.001 0.000 0.230 60 R C -0.251 175.977 176.300 -0.121 0.000 1.111 60 R CA 0.454 56.474 56.100 -0.134 0.000 0.976 60 R CB -0.418 29.754 30.300 -0.214 0.000 0.870 60 R HN 0.289 nan 8.270 nan 0.000 0.445 61 F N 2.331 122.232 119.950 -0.081 0.000 2.427 61 F HA 0.356 4.882 4.527 -0.001 0.000 0.352 61 F C 0.692 176.392 175.800 -0.167 0.000 1.100 61 F CA -0.800 57.145 58.000 -0.092 0.000 1.191 61 F CB 1.100 40.061 39.000 -0.066 0.000 1.128 61 F HN 0.037 nan 8.300 nan 0.000 0.533 62 R N 2.272 122.819 120.500 0.079 0.000 2.643 62 R HA 0.605 4.945 4.340 -0.001 0.000 0.269 62 R C -1.638 174.566 176.300 -0.160 0.000 1.037 62 R CA -0.742 55.313 56.100 -0.075 0.000 0.894 62 R CB 1.686 31.943 30.300 -0.072 0.000 1.238 62 R HN 0.761 nan 8.270 nan 0.000 0.459 63 G N 1.655 110.339 108.800 -0.195 0.000 2.660 63 G HA2 0.323 4.282 3.960 -0.001 0.000 0.305 63 G HA3 0.323 4.282 3.960 -0.001 0.000 0.305 63 G C -0.218 174.605 174.900 -0.129 0.000 1.329 63 G CA -0.210 44.755 45.100 -0.225 0.000 1.000 63 G HN 0.701 nan 8.290 nan 0.000 0.514 64 S N 1.513 117.155 115.700 -0.096 0.000 2.661 64 S HA 0.843 5.312 4.470 -0.001 0.000 0.265 64 S C 0.456 174.998 174.600 -0.097 0.000 1.225 64 S CA 0.206 58.360 58.200 -0.078 0.000 0.986 64 S CB 1.511 64.682 63.200 -0.047 0.000 1.008 64 S HN 2.104 nan 8.310 nan 0.000 0.565 65 G N 0.421 109.121 108.800 -0.166 0.000 2.308 65 G HA2 0.255 4.215 3.960 -0.001 0.000 0.182 65 G HA3 0.255 4.215 3.960 -0.001 0.000 0.182 65 G C -0.633 173.890 174.900 -0.629 0.000 1.488 65 G CA -0.171 44.700 45.100 -0.382 0.000 1.144 65 G HN 1.070 nan 8.290 nan 0.000 0.608 66 S N 1.805 117.475 115.700 -0.050 0.000 2.434 66 S HA 0.639 5.108 4.470 -0.001 0.000 0.318 66 S C 1.663 176.542 174.600 0.465 0.000 1.062 66 S CA 1.311 59.593 58.200 0.138 0.000 1.116 66 S CB 0.305 63.552 63.200 0.079 0.000 0.977 66 S HN 2.545 nan 8.310 nan 0.000 0.480 67 G N 4.235 113.419 108.800 0.640 0.000 5.306 67 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.318 67 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.318 67 G C 1.193 176.087 174.900 -0.010 0.000 1.413 67 G CA 0.906 46.163 45.100 0.263 0.000 0.981 67 G HN 0.959 nan 8.290 nan 0.000 0.788 68 T N -0.037 114.523 114.554 0.010 0.000 3.031 68 T HA 0.415 4.764 4.350 -0.001 0.000 0.254 68 T C 1.177 175.808 174.700 -0.116 0.000 1.060 68 T CA 1.973 64.017 62.100 -0.094 0.000 1.135 68 T CB -0.277 68.575 68.868 -0.027 0.000 0.896 68 T HN 1.329 nan 8.240 nan 0.000 0.472 69 S N 0.785 116.538 115.700 0.088 0.000 2.478 69 S HA 0.674 5.143 4.470 -0.001 0.000 0.312 69 S C -1.740 173.218 174.600 0.595 0.000 1.094 69 S CA -0.702 57.616 58.200 0.197 0.000 1.081 69 S CB 0.446 63.743 63.200 0.161 0.000 1.007 69 S HN 0.256 nan 8.310 nan 0.000 0.475 70 Y N 1.547 121.930 120.300 0.139 0.000 2.570 70 Y HA 0.756 5.306 4.550 -0.001 0.000 0.345 70 Y C 0.102 176.201 175.900 0.332 0.000 1.014 70 Y CA -1.535 56.702 58.100 0.229 0.000 1.063 70 Y CB 2.070 40.678 38.460 0.246 0.000 1.272 70 Y HN 0.791 nan 8.280 nan 0.000 0.477 71 S N 2.015 118.016 115.700 0.500 0.000 2.481 71 S HA 0.336 4.805 4.470 -0.001 0.000 0.262 71 S C -1.734 172.847 174.600 -0.032 0.000 1.061 71 S CA -0.788 57.583 58.200 0.285 0.000 1.039 71 S CB 0.157 63.451 63.200 0.156 0.000 1.170 71 S HN 0.769 nan 8.310 nan 0.000 0.437 72 L N 4.329 125.248 121.223 -0.507 0.000 2.319 72 L HA 0.699 5.038 4.340 -0.001 0.000 0.280 72 L C -0.530 176.130 176.870 -0.350 0.000 1.099 72 L CA 0.306 54.696 54.840 -0.750 0.000 0.828 72 L CB 0.994 42.150 42.059 -1.505 0.000 1.150 72 L HN 0.800 nan 8.230 nan 0.000 0.442 73 T N 6.103 120.546 114.554 -0.185 0.000 2.797 73 T HA 0.539 4.888 4.350 -0.001 0.000 0.279 73 T C -0.154 174.535 174.700 -0.018 0.000 0.991 73 T CA -0.312 61.736 62.100 -0.086 0.000 0.979 73 T CB 1.261 70.081 68.868 -0.080 0.000 0.943 73 T HN 0.441 nan 8.240 nan 0.000 0.444 74 I N 2.632 123.147 120.570 -0.092 0.000 2.330 74 I HA 0.207 4.377 4.170 -0.001 0.000 0.289 74 I C 1.636 177.648 176.117 -0.174 0.000 1.001 74 I CA -0.694 60.460 61.300 -0.242 0.000 1.193 74 I CB 1.683 39.448 38.000 -0.391 0.000 1.345 74 I HN 0.795 nan 8.210 nan 0.000 0.461 75 S N 6.174 121.776 115.700 -0.164 0.000 2.356 75 S HA -0.032 4.437 4.470 -0.001 0.000 0.223 75 S C 0.801 175.337 174.600 -0.106 0.000 1.032 75 S CA 0.591 58.722 58.200 -0.114 0.000 1.005 75 S CB -0.044 63.093 63.200 -0.106 0.000 0.867 75 S HN 0.740 nan 8.310 nan 0.000 0.449 76 R N 0.223 120.646 120.500 -0.129 0.000 2.605 76 R HA 0.415 4.754 4.340 -0.001 0.000 0.291 76 R C -1.268 174.949 176.300 -0.137 0.000 1.226 76 R CA -0.279 55.756 56.100 -0.107 0.000 0.981 76 R CB 1.036 31.283 30.300 -0.088 0.000 1.215 76 R HN 0.362 nan 8.270 nan 0.000 0.428 77 M N 2.312 121.834 119.600 -0.129 0.000 2.239 77 M HA 0.123 4.602 4.480 -0.001 0.000 0.348 77 M C -0.396 175.838 176.300 -0.111 0.000 1.239 77 M CA 1.013 56.228 55.300 -0.142 0.000 1.114 77 M CB 0.603 33.144 32.600 -0.098 0.000 1.641 77 M HN 0.448 nan 8.290 nan 0.000 0.453 78 E N 3.250 123.382 120.200 -0.114 0.000 2.232 78 E HA 0.418 4.767 4.350 -0.001 0.000 0.264 78 E C 0.751 177.324 176.600 -0.044 0.000 0.973 78 E CA 0.019 56.377 56.400 -0.070 0.000 0.849 78 E CB 1.340 31.005 29.700 -0.058 0.000 1.198 78 E HN 0.937 nan 8.360 nan 0.000 0.407 79 A N 2.032 124.827 122.820 -0.043 0.000 1.923 79 A HA -0.293 4.027 4.320 -0.001 0.000 0.222 79 A C 1.341 178.922 177.584 -0.006 0.000 1.258 79 A CA 2.368 54.381 52.037 -0.039 0.000 0.670 79 A CB -0.806 18.165 19.000 -0.049 0.000 0.834 79 A HN 0.661 nan 8.150 nan 0.000 0.470 80 E N 0.169 120.380 120.200 0.018 0.000 2.301 80 E HA 0.143 4.492 4.350 -0.001 0.000 0.195 80 E C -0.374 176.300 176.600 0.123 0.000 1.171 80 E CA 0.425 56.859 56.400 0.057 0.000 1.142 80 E CB 0.021 29.763 29.700 0.069 0.000 1.218 80 E HN 0.533 nan 8.360 nan 0.000 0.448 81 D N 0.739 121.210 120.400 0.119 0.000 2.433 81 D HA 0.099 4.738 4.640 -0.001 0.000 0.211 81 D C 0.223 176.675 176.300 0.253 0.000 1.114 81 D CA -0.109 54.048 54.000 0.262 0.000 0.837 81 D CB 0.392 41.291 40.800 0.166 0.000 0.984 81 D HN 0.253 nan 8.370 nan 0.000 0.505 82 A N 1.070 123.963 122.820 0.122 0.000 2.484 82 A HA 0.537 4.856 4.320 -0.001 0.000 0.268 82 A C 0.365 177.976 177.584 0.046 0.000 1.114 82 A CA 0.314 52.410 52.037 0.098 0.000 0.780 82 A CB 0.033 19.059 19.000 0.044 0.000 1.061 82 A HN 0.201 nan 8.150 nan 0.000 0.505 83 A N 2.418 125.266 122.820 0.046 0.000 2.544 83 A HA 0.724 5.043 4.320 -0.001 0.000 0.291 83 A C -0.254 177.241 177.584 -0.150 0.000 1.055 83 A CA -0.453 51.471 52.037 -0.190 0.000 0.651 83 A CB 0.344 18.975 19.000 -0.615 0.000 1.296 83 A HN 0.865 nan 8.150 nan 0.000 0.431 84 T N 0.918 115.304 114.554 -0.280 0.000 2.875 84 T HA 0.639 4.988 4.350 -0.001 0.000 0.284 84 T C -1.321 173.058 174.700 -0.535 0.000 0.995 84 T CA 0.319 62.243 62.100 -0.294 0.000 1.060 84 T CB 0.386 69.033 68.868 -0.367 0.000 0.967 84 T HN 0.359 nan 8.240 nan 0.000 0.476 85 Y N 1.046 121.120 120.300 -0.376 0.000 2.376 85 Y HA 0.518 5.067 4.550 -0.002 0.000 0.340 85 Y C -0.746 175.055 175.900 -0.166 0.000 0.965 85 Y CA -1.137 56.842 58.100 -0.201 0.000 1.078 85 Y CB 1.249 39.677 38.460 -0.053 0.000 1.193 85 Y HN 0.566 nan 8.280 nan 0.000 0.452 86 Y N 1.694 122.196 120.300 0.336 0.000 2.364 86 Y HA 0.463 5.012 4.550 -0.001 0.000 0.340 86 Y C -0.089 176.022 175.900 0.350 0.000 0.975 86 Y CA -1.591 56.661 58.100 0.254 0.000 1.089 86 Y CB 1.366 39.809 38.460 -0.029 0.000 1.192 86 Y HN 0.729 nan 8.280 nan 0.000 0.454 87 c N 2.377 121.131 118.600 0.257 0.000 2.265 87 c HA 0.569 5.138 4.570 -0.001 0.000 0.332 87 c C 0.052 174.277 174.090 0.226 0.000 1.248 87 c CA -1.041 55.222 56.329 -0.110 0.000 1.727 87 c CB -0.412 41.625 42.510 -0.788 0.000 2.348 87 c HN 0.901 nan 8.230 nan 0.000 0.519 88 Q N 2.273 122.296 119.800 0.372 0.000 2.373 88 Q HA 0.425 4.764 4.340 -0.001 0.000 0.255 88 Q C -0.148 175.845 176.000 -0.012 0.000 0.980 88 Q CA 0.363 56.214 55.803 0.081 0.000 0.882 88 Q CB 0.805 29.747 28.738 0.338 0.000 1.249 88 Q HN 0.911 nan 8.270 nan 0.000 0.438 89 Q N 1.536 121.233 119.800 -0.171 0.000 2.337 89 Q HA 0.408 4.747 4.340 -0.001 0.000 0.266 89 Q C -0.787 175.087 176.000 -0.211 0.000 1.023 89 Q CA -0.528 55.217 55.803 -0.097 0.000 0.829 89 Q CB 1.776 30.441 28.738 -0.121 0.000 1.306 89 Q HN 0.572 nan 8.270 nan 0.000 0.449 90 R N 1.042 121.447 120.500 -0.158 0.000 2.432 90 R HA 0.122 4.461 4.340 -0.001 0.000 0.260 90 R C 1.409 177.603 176.300 -0.177 0.000 0.935 90 R CA 0.744 56.667 56.100 -0.295 0.000 1.080 90 R CB 0.377 30.379 30.300 -0.497 0.000 1.155 90 R HN 0.924 nan 8.270 nan 0.000 0.531 91 S N -0.993 114.649 115.700 -0.096 0.000 2.359 91 S HA -0.030 4.440 4.470 -0.001 0.000 0.224 91 S C 1.010 175.581 174.600 -0.047 0.000 1.035 91 S CA 1.365 59.540 58.200 -0.042 0.000 1.018 91 S CB 0.069 63.245 63.200 -0.040 0.000 0.876 91 S HN 0.370 nan 8.310 nan 0.000 0.448 92 G N -1.563 107.170 108.800 -0.112 0.000 3.243 92 G HA2 0.623 4.582 3.960 -0.001 0.000 0.248 92 G HA3 0.623 4.582 3.960 -0.001 0.000 0.248 92 G C -1.800 173.030 174.900 -0.117 0.000 1.267 92 G CA -0.817 44.275 45.100 -0.015 0.000 0.906 92 G HN 0.332 nan 8.290 nan 0.000 0.592 93 Y N 0.743 121.010 120.300 -0.055 0.000 2.406 93 Y HA 0.538 5.087 4.550 -0.001 0.000 0.340 93 Y C -1.755 174.110 175.900 -0.059 0.000 0.975 93 Y CA -1.263 56.800 58.100 -0.063 0.000 1.056 93 Y CB 2.422 40.851 38.460 -0.052 0.000 1.210 93 Y HN 0.455 nan 8.280 nan 0.000 0.448 94 P HA 0.457 nan 4.420 nan 0.000 0.287 94 P C -1.086 176.049 177.300 -0.274 0.000 1.296 94 P CA -1.080 61.989 63.100 -0.051 0.000 0.811 94 P CB 0.893 32.581 31.700 -0.020 0.000 1.211 95 R N -0.258 120.015 120.500 -0.378 0.000 2.594 95 R HA 0.521 4.860 4.340 -0.001 0.000 0.272 95 R C -0.421 175.602 176.300 -0.460 0.000 1.074 95 R CA 0.061 55.886 56.100 -0.459 0.000 1.105 95 R CB -0.496 29.511 30.300 -0.489 0.000 1.008 95 R HN 0.409 nan 8.270 nan 0.000 0.472 96 T N 2.568 116.789 114.554 -0.556 0.000 2.952 96 T HA 0.470 4.819 4.350 -0.001 0.000 0.305 96 T C -0.904 173.441 174.700 -0.592 0.000 1.064 96 T CA -0.506 61.319 62.100 -0.457 0.000 1.008 96 T CB 0.815 69.537 68.868 -0.243 0.000 1.078 96 T HN 0.280 nan 8.240 nan 0.000 0.459 97 F N 0.919 120.825 119.950 -0.072 0.000 2.457 97 F HA 0.738 5.264 4.527 -0.001 0.000 0.330 97 F C 1.271 177.076 175.800 0.008 0.000 1.069 97 F CA -0.588 57.393 58.000 -0.032 0.000 1.009 97 F CB 0.766 39.724 39.000 -0.069 0.000 1.276 97 F HN 0.667 nan 8.300 nan 0.000 0.492 98 G N -0.418 108.565 108.800 0.305 0.000 2.543 98 G HA2 0.420 4.379 3.960 -0.001 0.000 0.290 98 G HA3 0.420 4.379 3.960 -0.001 0.000 0.290 98 G C 0.902 175.966 174.900 0.273 0.000 1.310 98 G CA -0.277 44.948 45.100 0.209 0.000 1.025 98 G HN 0.851 nan 8.290 nan 0.000 0.502 99 G N -1.264 107.650 108.800 0.190 0.000 2.404 99 G HA2 0.421 4.381 3.960 -0.001 0.000 0.215 99 G HA3 0.421 4.381 3.960 -0.001 0.000 0.215 99 G C 0.926 175.949 174.900 0.205 0.000 1.174 99 G CA 1.156 46.367 45.100 0.185 0.000 0.780 99 G HN 2.041 nan 8.290 nan 0.000 0.537 100 G N -2.058 106.801 108.800 0.099 0.000 2.764 100 G HA2 0.270 4.229 3.960 -0.001 0.000 0.678 100 G HA3 0.270 4.229 3.960 -0.001 0.000 0.678 100 G C -0.626 174.254 174.900 -0.034 0.000 1.341 100 G CA -0.351 44.678 45.100 -0.118 0.000 0.836 100 G HN 0.468 nan 8.290 nan 0.000 0.632 101 T N 3.045 117.606 114.554 0.011 0.000 2.845 101 T HA 0.550 4.899 4.350 -0.001 0.000 0.288 101 T C 0.282 175.007 174.700 0.041 0.000 0.980 101 T CA -0.263 61.866 62.100 0.048 0.000 1.071 101 T CB 1.596 70.515 68.868 0.084 0.000 0.941 101 T HN 0.473 nan 8.240 nan 0.000 0.487 102 K N 3.668 124.089 120.400 0.036 0.000 2.414 102 K HA 0.291 4.610 4.320 -0.001 0.000 0.251 102 K C -1.060 175.586 176.600 0.076 0.000 1.037 102 K CA -0.771 55.536 56.287 0.033 0.000 0.980 102 K CB 0.639 33.149 32.500 0.017 0.000 1.280 102 K HN 0.330 nan 8.250 nan 0.000 0.451 103 L N 3.487 124.790 121.223 0.134 0.000 2.319 103 L HA 0.205 4.544 4.340 -0.001 0.000 0.280 103 L C -0.225 176.713 176.870 0.114 0.000 1.099 103 L CA 0.398 55.320 54.840 0.136 0.000 0.828 103 L CB 0.747 42.941 42.059 0.225 0.000 1.150 103 L HN 0.473 nan 8.230 nan 0.000 0.442 104 E N 3.796 124.058 120.200 0.102 0.000 2.158 104 E HA 0.307 4.656 4.350 -0.001 0.000 0.271 104 E C -0.841 175.813 176.600 0.090 0.000 0.911 104 E CA -0.848 55.622 56.400 0.117 0.000 0.767 104 E CB 2.249 32.049 29.700 0.166 0.000 1.120 104 E HN 0.457 nan 8.360 nan 0.000 0.405 105 I N 2.988 123.589 120.570 0.052 0.000 2.556 105 I HA 0.007 4.176 4.170 -0.001 0.000 0.284 105 I C -0.277 175.827 176.117 -0.022 0.000 1.114 105 I CA 0.343 61.641 61.300 -0.003 0.000 1.418 105 I CB 0.288 38.259 38.000 -0.048 0.000 1.394 105 I HN 0.321 nan 8.210 nan 0.000 0.552 106 K N 7.931 128.310 120.400 -0.035 0.000 2.357 106 K HA 0.329 4.648 4.320 -0.001 0.000 0.251 106 K C 0.206 176.673 176.600 -0.221 0.000 1.069 106 K CA -0.669 55.608 56.287 -0.018 0.000 0.994 106 K CB 0.353 32.888 32.500 0.059 0.000 1.411 106 K HN 0.736 nan 8.250 nan 0.000 0.450 107 R N 1.850 121.984 120.500 -0.609 0.000 2.502 107 R HA 0.568 4.908 4.340 -0.001 0.000 0.188 107 R C -0.532 175.487 176.300 -0.468 0.000 1.063 107 R CA -0.666 55.100 56.100 -0.557 0.000 1.174 107 R CB 0.119 30.046 30.300 -0.621 0.000 1.531 107 R HN 0.286 nan 8.270 nan 0.000 0.525 108 A N 0.778 123.408 122.820 -0.317 0.000 2.317 108 A HA 0.309 4.628 4.320 -0.001 0.000 0.327 108 A C -1.077 176.555 177.584 0.080 0.000 1.178 108 A CA -0.876 51.115 52.037 -0.076 0.000 0.817 108 A CB 0.733 19.707 19.000 -0.043 0.000 1.189 108 A HN 0.693 nan 8.150 nan 0.000 0.489 109 D N 1.269 121.796 120.400 0.213 0.000 2.648 109 D HA 0.301 4.940 4.640 -0.001 0.000 0.229 109 D C 0.494 176.939 176.300 0.242 0.000 1.119 109 D CA 1.510 55.697 54.000 0.312 0.000 0.850 109 D CB 0.726 41.667 40.800 0.234 0.000 1.169 109 D HN 0.733 nan 8.370 nan 0.000 0.489 110 A N 1.301 124.318 122.820 0.329 0.000 2.346 110 A HA 0.831 5.150 4.320 -0.001 0.000 0.313 110 A C -0.796 176.948 177.584 0.266 0.000 1.140 110 A CA -0.470 51.714 52.037 0.246 0.000 0.826 110 A CB 1.709 20.843 19.000 0.224 0.000 1.332 110 A HN 0.547 nan 8.150 nan 0.000 0.457 111 A N 0.984 123.914 122.820 0.183 0.000 2.350 111 A HA 0.823 5.142 4.320 -0.001 0.000 0.324 111 A C -2.810 174.855 177.584 0.134 0.000 1.118 111 A CA -1.978 50.153 52.037 0.157 0.000 0.783 111 A CB 0.520 19.600 19.000 0.132 0.000 1.236 111 A HN 0.575 nan 8.150 nan 0.000 0.457 112 P HA -0.011 nan 4.420 nan 0.000 0.261 112 P C -0.227 177.115 177.300 0.071 0.000 1.158 112 P CA 0.832 63.959 63.100 0.044 0.000 0.758 112 P CB 0.106 31.724 31.700 -0.136 0.000 0.763 113 T N 1.676 116.293 114.554 0.104 0.000 3.427 113 T HA 0.252 4.601 4.350 -0.001 0.000 0.306 113 T C 0.317 175.077 174.700 0.100 0.000 1.733 113 T CA -0.573 61.578 62.100 0.085 0.000 1.599 113 T CB -0.263 68.654 68.868 0.080 0.000 0.964 113 T HN 0.111 nan 8.240 nan 0.000 0.701 114 V N 2.368 122.326 119.914 0.073 0.000 2.617 114 V HA 0.324 4.443 4.120 -0.001 0.000 0.304 114 V C 0.643 176.820 176.094 0.138 0.000 1.040 114 V CA -0.205 62.149 62.300 0.090 0.000 1.149 114 V CB -0.269 31.566 31.823 0.019 0.000 0.914 114 V HN 0.848 nan 8.190 nan 0.000 0.487 115 S N 4.565 120.418 115.700 0.255 0.000 2.661 115 S HA 0.853 5.322 4.470 -0.001 0.000 0.285 115 S C -0.644 174.236 174.600 0.468 0.000 1.138 115 S CA -0.826 57.549 58.200 0.291 0.000 0.855 115 S CB 2.575 65.979 63.200 0.340 0.000 1.136 115 S HN 0.749 nan 8.310 nan 0.000 0.484 116 I N 1.577 122.382 120.570 0.392 0.000 2.627 116 I HA 0.486 4.655 4.170 -0.001 0.000 0.288 116 I C -2.298 174.048 176.117 0.380 0.000 1.202 116 I CA -0.689 60.874 61.300 0.438 0.000 1.050 116 I CB 1.297 39.437 38.000 0.234 0.000 1.264 116 I HN 0.619 nan 8.210 nan 0.000 0.429 117 F N 7.458 127.295 119.950 -0.189 0.000 2.529 117 F HA 0.700 5.226 4.527 -0.002 0.000 0.320 117 F C -2.542 172.969 175.800 -0.481 0.000 1.118 117 F CA -3.341 54.479 58.000 -0.300 0.000 0.915 117 F CB 1.148 40.034 39.000 -0.190 0.000 1.161 117 F HN 0.169 nan 8.300 nan 0.000 0.445 118 P HA 0.417 nan 4.420 nan 0.000 0.285 118 P C -2.731 174.398 177.300 -0.284 0.000 1.269 118 P CA -1.951 60.769 63.100 -0.633 0.000 0.844 118 P CB 0.421 31.540 31.700 -0.969 0.000 1.094 119 P HA -0.030 nan 4.420 nan 0.000 0.259 119 P C -0.375 176.898 177.300 -0.044 0.000 1.163 119 P CA 0.665 63.645 63.100 -0.200 0.000 0.760 119 P CB -0.273 31.228 31.700 -0.331 0.000 0.762 120 S N 1.724 117.398 115.700 -0.043 0.000 2.423 120 S HA 0.058 4.527 4.470 -0.001 0.000 0.302 120 S C 1.520 176.130 174.600 0.017 0.000 1.143 120 S CA -0.077 58.121 58.200 -0.003 0.000 1.080 120 S CB -0.036 63.156 63.200 -0.013 0.000 1.081 120 S HN 0.550 nan 8.310 nan 0.000 0.522 121 S N 2.209 117.936 115.700 0.044 0.000 2.432 121 S HA -0.346 4.123 4.470 -0.001 0.000 0.243 121 S C 1.785 176.409 174.600 0.039 0.000 1.069 121 S CA 1.624 59.858 58.200 0.057 0.000 1.047 121 S CB -0.618 62.616 63.200 0.058 0.000 0.854 121 S HN 0.893 nan 8.310 nan 0.000 0.474 122 E N 1.561 121.776 120.200 0.025 0.000 2.107 122 E HA -0.212 4.138 4.350 -0.001 0.000 0.191 122 E C 2.198 178.803 176.600 0.008 0.000 0.982 122 E CA 1.160 57.570 56.400 0.017 0.000 0.809 122 E CB -0.707 29.000 29.700 0.013 0.000 0.756 122 E HN 0.763 nan 8.360 nan 0.000 0.459 123 Q N 0.177 119.976 119.800 -0.002 0.000 2.002 123 Q HA -0.172 4.168 4.340 -0.001 0.000 0.204 123 Q C 2.302 178.302 176.000 -0.001 0.000 0.988 123 Q CA 1.356 57.149 55.803 -0.017 0.000 0.843 123 Q CB -0.049 28.660 28.738 -0.048 0.000 0.908 123 Q HN 0.229 nan 8.270 nan 0.000 0.420 124 L N 0.611 121.846 121.223 0.020 0.000 1.997 124 L HA -0.295 4.044 4.340 -0.001 0.000 0.227 124 L C 2.488 179.385 176.870 0.045 0.000 1.087 124 L CA 2.379 57.254 54.840 0.058 0.000 0.797 124 L CB -1.732 40.390 42.059 0.104 0.000 0.902 124 L HN 0.329 nan 8.230 nan 0.000 0.441 125 T N -0.626 113.949 114.554 0.036 0.000 2.602 125 T HA -0.263 4.086 4.350 -0.001 0.000 0.264 125 T C 1.543 176.256 174.700 0.022 0.000 1.085 125 T CA 2.048 64.165 62.100 0.028 0.000 1.164 125 T CB -0.349 68.531 68.868 0.021 0.000 0.860 125 T HN 0.300 nan 8.240 nan 0.000 0.442 126 S N 0.078 115.786 115.700 0.014 0.000 2.942 126 S HA 0.368 4.837 4.470 -0.001 0.000 0.244 126 S C 1.572 176.177 174.600 0.008 0.000 1.011 126 S CA 0.492 58.697 58.200 0.008 0.000 1.102 126 S CB -0.601 62.599 63.200 0.000 0.000 0.812 126 S HN 0.823 nan 8.310 nan 0.000 0.486 127 G N 1.000 109.812 108.800 0.021 0.000 2.220 127 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.269 127 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.269 127 G C 0.362 175.270 174.900 0.014 0.000 0.977 127 G CA -0.016 45.099 45.100 0.026 0.000 0.634 127 G HN 0.829 nan 8.290 nan 0.000 0.539 128 G N -0.236 108.559 108.800 -0.008 0.000 2.395 128 G HA2 0.759 4.718 3.960 -0.001 0.000 0.283 128 G HA3 0.759 4.718 3.960 -0.001 0.000 0.283 128 G C -0.100 174.764 174.900 -0.061 0.000 1.178 128 G CA 0.569 45.645 45.100 -0.041 0.000 0.837 128 G HN 1.525 nan 8.290 nan 0.000 0.518 129 A N 1.366 124.112 122.820 -0.122 0.000 2.343 129 A HA 0.797 5.116 4.320 -0.001 0.000 0.316 129 A C -0.102 177.274 177.584 -0.346 0.000 1.104 129 A CA -0.556 51.314 52.037 -0.279 0.000 0.768 129 A CB 1.610 20.346 19.000 -0.441 0.000 1.213 129 A HN 0.737 nan 8.150 nan 0.000 0.456 130 S N 0.782 116.262 115.700 -0.367 0.000 2.532 130 S HA 0.523 4.992 4.470 -0.001 0.000 0.299 130 S C -0.565 173.773 174.600 -0.437 0.000 1.105 130 S CA -0.506 57.471 58.200 -0.371 0.000 1.018 130 S CB 1.657 64.697 63.200 -0.267 0.000 1.021 130 S HN 0.693 nan 8.310 nan 0.000 0.483 131 V N 3.061 122.664 119.914 -0.518 0.000 2.204 131 V HA 0.274 4.393 4.120 -0.001 0.000 0.264 131 V C 0.281 176.159 176.094 -0.359 0.000 1.106 131 V CA -0.683 61.309 62.300 -0.514 0.000 0.947 131 V CB 0.680 32.061 31.823 -0.736 0.000 1.164 131 V HN 0.708 nan 8.190 nan 0.000 0.461 132 V N 3.845 123.578 119.914 -0.303 0.000 2.740 132 V HA 0.329 4.448 4.120 -0.001 0.000 0.303 132 V C -0.011 175.925 176.094 -0.264 0.000 1.054 132 V CA 0.518 62.601 62.300 -0.361 0.000 1.106 132 V CB 1.105 32.527 31.823 -0.669 0.000 0.957 132 V HN 0.901 nan 8.190 nan 0.000 0.486 133 c N 6.583 125.024 118.600 -0.265 0.000 2.698 133 c HA 0.719 5.288 4.570 -0.001 0.000 0.309 133 c C -0.968 172.957 174.090 -0.275 0.000 1.186 133 c CA -0.811 55.421 56.329 -0.162 0.000 1.474 133 c CB 1.469 43.987 42.510 0.013 0.000 2.020 133 c HN 0.823 nan 8.230 nan 0.000 0.474 134 F N 3.334 123.270 119.950 -0.024 0.000 2.532 134 F HA 0.792 5.319 4.527 -0.001 0.000 0.321 134 F C -0.422 175.375 175.800 -0.004 0.000 1.089 134 F CA -1.070 56.901 58.000 -0.047 0.000 0.926 134 F CB 1.657 40.634 39.000 -0.039 0.000 1.168 134 F HN 0.179 nan 8.300 nan 0.000 0.459 135 L N 4.376 125.733 121.223 0.223 0.000 2.457 135 L HA 0.440 4.779 4.340 -0.001 0.000 0.266 135 L C -0.930 176.125 176.870 0.310 0.000 0.979 135 L CA -0.320 54.607 54.840 0.146 0.000 0.857 135 L CB 1.272 43.309 42.059 -0.038 0.000 1.213 135 L HN 0.397 nan 8.230 nan 0.000 0.418 136 N N 2.265 121.115 118.700 0.250 0.000 2.314 136 N HA 0.435 5.174 4.740 -0.001 0.000 0.294 136 N C -0.778 174.849 175.510 0.195 0.000 1.029 136 N CA -0.872 52.298 53.050 0.199 0.000 0.845 136 N CB 1.555 40.080 38.487 0.064 0.000 1.321 136 N HN 0.469 nan 8.380 nan 0.000 0.481 137 N N 0.247 118.990 118.700 0.072 0.000 2.610 137 N HA -0.206 4.533 4.740 -0.001 0.000 0.271 137 N C -1.240 174.308 175.510 0.064 0.000 1.146 137 N CA 0.627 53.663 53.050 -0.024 0.000 0.711 137 N CB -1.596 36.886 38.487 -0.008 0.000 0.883 137 N HN 0.461 nan 8.380 nan 0.000 0.548 138 F N -1.642 118.329 119.950 0.035 0.000 2.613 138 F HA 0.883 5.409 4.527 -0.002 0.000 0.342 138 F C -0.113 175.793 175.800 0.177 0.000 1.066 138 F CA -1.445 56.543 58.000 -0.020 0.000 1.002 138 F CB 1.249 40.040 39.000 -0.349 0.000 1.319 138 F HN 0.073 nan 8.300 nan 0.000 0.495 139 Y N 0.845 121.340 120.300 0.324 0.000 2.521 139 Y HA 0.460 5.010 4.550 -0.001 0.000 0.332 139 Y C -2.828 173.415 175.900 0.571 0.000 1.121 139 Y CA -2.235 56.094 58.100 0.382 0.000 1.037 139 Y CB 2.232 40.780 38.460 0.147 0.000 1.330 139 Y HN 0.417 nan 8.280 nan 0.000 0.452 140 P HA -0.017 nan 4.420 nan 0.000 0.281 140 P C 0.099 177.442 177.300 0.072 0.000 1.274 140 P CA 0.230 62.921 63.100 -0.681 0.000 0.794 140 P CB 0.806 32.312 31.700 -0.324 0.000 1.201 141 K N -0.715 119.650 120.400 -0.058 0.000 2.148 141 K HA -0.069 4.250 4.320 -0.001 0.000 0.204 141 K C 0.210 176.941 176.600 0.218 0.000 1.050 141 K CA 0.959 57.125 56.287 -0.202 0.000 0.942 141 K CB -0.173 31.860 32.500 -0.778 0.000 0.724 141 K HN 0.392 nan 8.250 nan 0.000 0.446 142 D N 0.948 121.451 120.400 0.172 0.000 2.343 142 D HA 0.150 4.789 4.640 -0.001 0.000 0.255 142 D C -0.535 175.929 176.300 0.273 0.000 1.187 142 D CA 0.417 54.526 54.000 0.182 0.000 0.875 142 D CB 0.995 41.828 40.800 0.056 0.000 1.136 142 D HN 0.130 nan 8.370 nan 0.000 0.469 143 I N 2.149 122.855 120.570 0.227 0.000 3.006 143 I HA 0.246 4.415 4.170 -0.001 0.000 0.306 143 I C -1.359 174.824 176.117 0.109 0.000 1.250 143 I CA -0.768 60.574 61.300 0.070 0.000 0.996 143 I CB 2.275 40.138 38.000 -0.229 0.000 1.261 143 I HN 0.179 nan 8.210 nan 0.000 0.442 144 N N 4.651 123.358 118.700 0.011 0.000 2.454 144 N HA 0.360 5.099 4.740 -0.001 0.000 0.291 144 N C -1.535 173.937 175.510 -0.064 0.000 1.079 144 N CA -0.386 52.675 53.050 0.018 0.000 0.893 144 N CB 2.760 41.256 38.487 0.014 0.000 1.512 144 N HN 0.111 nan 8.380 nan 0.000 0.497 145 V N 2.221 122.093 119.914 -0.069 0.000 2.370 145 V HA 0.303 4.422 4.120 -0.001 0.000 0.283 145 V C 0.082 176.075 176.094 -0.170 0.000 1.023 145 V CA -0.402 61.791 62.300 -0.179 0.000 0.857 145 V CB 1.555 33.259 31.823 -0.197 0.000 0.985 145 V HN 0.452 nan 8.190 nan 0.000 0.443 146 K N 3.969 124.220 120.400 -0.249 0.000 2.164 146 K HA 0.470 4.789 4.320 -0.001 0.000 0.258 146 K C -1.649 174.767 176.600 -0.308 0.000 0.951 146 K CA -0.610 55.586 56.287 -0.153 0.000 0.844 146 K CB 1.715 34.166 32.500 -0.081 0.000 1.099 146 K HN 0.625 nan 8.250 nan 0.000 0.435 147 W N 3.221 124.525 121.300 0.006 0.000 2.424 147 W HA 0.339 4.998 4.660 -0.001 0.000 0.318 147 W C -0.253 176.284 176.519 0.030 0.000 1.016 147 W CA -0.696 56.660 57.345 0.018 0.000 1.268 147 W CB 1.420 30.880 29.460 0.000 0.000 1.297 147 W HN 0.221 nan 8.180 nan 0.000 0.428 148 K N 3.289 123.872 120.400 0.306 0.000 2.156 148 K HA 0.430 4.749 4.320 -0.001 0.000 0.271 148 K C 0.277 177.044 176.600 0.278 0.000 0.995 148 K CA -0.585 55.827 56.287 0.209 0.000 0.890 148 K CB 1.965 34.535 32.500 0.117 0.000 1.073 148 K HN 0.397 nan 8.250 nan 0.000 0.454 149 I N 0.995 121.669 120.570 0.173 0.000 3.627 149 I HA -0.156 4.013 4.170 -0.001 0.000 0.221 149 I C 1.376 177.481 176.117 -0.021 0.000 1.024 149 I CA 0.788 62.157 61.300 0.114 0.000 1.456 149 I CB 0.131 38.113 38.000 -0.029 0.000 1.325 149 I HN 0.623 nan 8.210 nan 0.000 0.426 150 D N -0.401 119.971 120.400 -0.046 0.000 2.340 150 D HA 0.147 4.786 4.640 -0.001 0.000 0.220 150 D C 1.127 177.421 176.300 -0.009 0.000 1.039 150 D CA 0.985 54.963 54.000 -0.037 0.000 0.866 150 D CB 1.063 41.886 40.800 0.039 0.000 0.913 150 D HN 0.626 nan 8.370 nan 0.000 0.523 151 G N 0.103 108.911 108.800 0.015 0.000 3.897 151 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.207 151 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.207 151 G C 0.316 175.234 174.900 0.029 0.000 0.872 151 G CA 0.317 45.429 45.100 0.019 0.000 0.872 151 G HN 0.271 nan 8.290 nan 0.000 0.442 152 S N 0.725 116.446 115.700 0.035 0.000 2.654 152 S HA 0.632 5.101 4.470 -0.001 0.000 0.283 152 S C -0.128 174.505 174.600 0.055 0.000 1.180 152 S CA -0.005 58.219 58.200 0.039 0.000 1.021 152 S CB 1.707 64.929 63.200 0.036 0.000 1.018 152 S HN 0.660 nan 8.310 nan 0.000 0.532 153 E N 1.042 121.278 120.200 0.060 0.000 2.200 153 E HA 0.361 4.710 4.350 -0.001 0.000 0.283 153 E C -0.253 176.400 176.600 0.088 0.000 1.015 153 E CA -0.877 55.575 56.400 0.086 0.000 0.819 153 E CB 0.844 30.588 29.700 0.075 0.000 1.081 153 E HN 0.654 nan 8.360 nan 0.000 0.397 154 R N 2.504 123.076 120.500 0.119 0.000 2.441 154 R HA 0.052 4.391 4.340 -0.001 0.000 0.284 154 R C 0.311 176.673 176.300 0.103 0.000 1.070 154 R CA 0.162 56.313 56.100 0.086 0.000 1.047 154 R CB 0.794 31.123 30.300 0.049 0.000 1.016 154 R HN 0.745 nan 8.270 nan 0.000 0.477 155 Q N 0.861 120.699 119.800 0.063 0.000 2.477 155 Q HA 0.080 4.419 4.340 -0.001 0.000 0.252 155 Q C -0.467 175.555 176.000 0.037 0.000 0.869 155 Q CA 0.032 55.874 55.803 0.065 0.000 0.969 155 Q CB 0.446 29.217 28.738 0.055 0.000 1.144 155 Q HN 0.678 nan 8.270 nan 0.000 0.577 156 N N -0.051 118.657 118.700 0.012 0.000 2.458 156 N HA 0.219 4.958 4.740 -0.001 0.000 0.270 156 N C 0.561 176.042 175.510 -0.048 0.000 1.102 156 N CA 1.002 54.047 53.050 -0.008 0.000 0.967 156 N CB 1.404 39.889 38.487 -0.003 0.000 1.078 156 N HN 0.310 nan 8.380 nan 0.000 0.471 157 G N 0.556 109.322 108.800 -0.056 0.000 2.195 157 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.224 157 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.224 157 G C -0.020 174.795 174.900 -0.142 0.000 0.990 157 G CA 0.062 45.100 45.100 -0.105 0.000 0.639 157 G HN 1.212 nan 8.290 nan 0.000 0.514 158 V N -0.337 119.522 119.914 -0.091 0.000 2.585 158 V HA 0.731 4.850 4.120 -0.001 0.000 0.296 158 V C 0.264 176.356 176.094 -0.004 0.000 1.035 158 V CA -0.362 61.917 62.300 -0.036 0.000 1.084 158 V CB 1.246 33.144 31.823 0.124 0.000 0.953 158 V HN 0.481 nan 8.190 nan 0.000 0.483 159 L N 4.941 126.157 121.223 -0.012 0.000 2.439 159 L HA 0.588 4.928 4.340 -0.001 0.000 0.270 159 L C -0.567 176.308 176.870 0.009 0.000 0.972 159 L CA -0.449 54.401 54.840 0.016 0.000 0.836 159 L CB 1.970 44.026 42.059 -0.005 0.000 1.255 159 L HN 0.674 nan 8.230 nan 0.000 0.404 160 N N 1.152 119.877 118.700 0.041 0.000 2.456 160 N HA 0.566 5.305 4.740 -0.001 0.000 0.296 160 N C -0.664 174.855 175.510 0.015 0.000 1.102 160 N CA -0.507 52.487 53.050 -0.093 0.000 0.924 160 N CB 2.131 40.462 38.487 -0.260 0.000 1.186 160 N HN 0.471 nan 8.380 nan 0.000 0.492 161 S N 0.149 115.770 115.700 -0.132 0.000 2.704 161 S HA 0.706 5.175 4.470 -0.001 0.000 0.305 161 S C -1.480 173.171 174.600 0.085 0.000 1.107 161 S CA -0.677 57.595 58.200 0.120 0.000 0.993 161 S CB 0.801 64.043 63.200 0.070 0.000 1.110 161 S HN 0.476 nan 8.310 nan 0.000 0.534 162 W N 0.653 121.986 121.300 0.055 0.000 3.127 162 W HA 0.302 4.961 4.660 -0.002 0.000 0.330 162 W C -0.088 176.458 176.519 0.046 0.000 1.187 162 W CA -0.762 56.620 57.345 0.061 0.000 1.198 162 W CB 1.787 31.262 29.460 0.025 0.000 1.408 162 W HN 0.470 nan 8.180 nan 0.000 0.529 163 T N 1.586 116.299 114.554 0.264 0.000 2.816 163 T HA 0.101 4.451 4.350 -0.001 0.000 0.282 163 T C -0.221 174.618 174.700 0.231 0.000 0.993 163 T CA -0.002 62.203 62.100 0.175 0.000 0.994 163 T CB 0.676 69.597 68.868 0.088 0.000 1.025 163 T HN 0.196 nan 8.240 nan 0.000 0.529 164 D N 1.060 121.565 120.400 0.175 0.000 2.340 164 D HA 0.159 4.798 4.640 -0.001 0.000 0.251 164 D C -0.003 176.401 176.300 0.173 0.000 1.080 164 D CA -0.328 53.799 54.000 0.212 0.000 0.971 164 D CB 0.894 41.767 40.800 0.122 0.000 1.137 164 D HN 0.478 nan 8.370 nan 0.000 0.475 165 Q N 1.537 121.418 119.800 0.135 0.000 2.320 165 Q HA -0.050 4.289 4.340 -0.001 0.000 0.311 165 Q C 0.421 176.353 176.000 -0.113 0.000 1.083 165 Q CA 0.476 56.156 55.803 -0.205 0.000 1.001 165 Q CB 0.393 28.974 28.738 -0.262 0.000 1.074 165 Q HN 0.420 nan 8.270 nan 0.000 0.379 166 D N 2.029 122.350 120.400 -0.131 0.000 2.371 166 D HA -0.022 4.617 4.640 -0.001 0.000 0.242 166 D C 0.358 176.613 176.300 -0.074 0.000 1.218 166 D CA 0.310 54.264 54.000 -0.077 0.000 0.945 166 D CB 0.946 41.702 40.800 -0.074 0.000 1.137 166 D HN 0.499 nan 8.370 nan 0.000 0.464 167 S N 1.064 116.735 115.700 -0.048 0.000 2.427 167 S HA -0.052 4.417 4.470 -0.001 0.000 0.224 167 S C 1.603 176.181 174.600 -0.037 0.000 1.047 167 S CA -0.064 58.114 58.200 -0.037 0.000 0.953 167 S CB -0.077 63.112 63.200 -0.018 0.000 0.824 167 S HN 0.527 nan 8.310 nan 0.000 0.502 168 K N 1.238 121.616 120.400 -0.036 0.000 2.360 168 K HA -0.014 4.305 4.320 -0.001 0.000 0.201 168 K C 0.311 176.883 176.600 -0.046 0.000 1.046 168 K CA 1.372 57.639 56.287 -0.034 0.000 0.945 168 K CB -0.182 32.301 32.500 -0.029 0.000 0.750 168 K HN 0.444 nan 8.250 nan 0.000 0.464 169 D N -0.356 120.005 120.400 -0.064 0.000 2.969 169 D HA -0.050 4.589 4.640 -0.001 0.000 0.317 169 D C -0.352 175.875 176.300 -0.122 0.000 1.650 169 D CA 0.506 54.458 54.000 -0.081 0.000 0.789 169 D CB -0.213 40.549 40.800 -0.064 0.000 1.277 169 D HN 0.031 nan 8.370 nan 0.000 0.463 170 S N -0.903 114.710 115.700 -0.144 0.000 3.238 170 S HA -0.250 4.219 4.470 -0.001 0.000 0.366 170 S C 0.243 174.660 174.600 -0.306 0.000 1.130 170 S CA 1.501 59.571 58.200 -0.217 0.000 1.022 170 S CB -2.894 60.159 63.200 -0.246 0.000 0.913 170 S HN 0.448 nan 8.310 nan 0.000 0.545 171 T N 0.291 114.689 114.554 -0.259 0.000 2.779 171 T HA 0.613 4.962 4.350 -0.001 0.000 0.280 171 T C -0.262 174.250 174.700 -0.313 0.000 0.987 171 T CA -0.784 61.153 62.100 -0.273 0.000 0.966 171 T CB 0.646 69.422 68.868 -0.153 0.000 0.933 171 T HN 0.211 nan 8.240 nan 0.000 0.442 172 Y N 1.702 121.839 120.300 -0.272 0.000 2.480 172 Y HA 0.467 5.017 4.550 -0.001 0.000 0.338 172 Y C 1.173 176.541 175.900 -0.887 0.000 1.220 172 Y CA -0.331 57.454 58.100 -0.525 0.000 1.430 172 Y CB 0.505 38.610 38.460 -0.593 0.000 1.311 172 Y HN 0.793 nan 8.280 nan 0.000 0.575 173 S N 2.335 117.796 115.700 -0.399 0.000 2.705 173 S HA 0.792 5.261 4.470 -0.001 0.000 0.280 173 S C -1.156 173.469 174.600 0.041 0.000 1.174 173 S CA -1.090 56.996 58.200 -0.191 0.000 0.823 173 S CB 2.501 65.681 63.200 -0.032 0.000 1.162 173 S HN 0.602 nan 8.310 nan 0.000 0.487 174 M N 1.816 121.492 119.600 0.126 0.000 2.366 174 M HA 0.402 4.881 4.480 -0.001 0.000 0.287 174 M C -1.537 174.697 176.300 -0.110 0.000 1.083 174 M CA -0.376 54.831 55.300 -0.155 0.000 0.934 174 M CB 1.574 33.774 32.600 -0.667 0.000 1.852 174 M HN 0.784 nan 8.290 nan 0.000 0.502 175 S N 2.925 118.559 115.700 -0.110 0.000 2.646 175 S HA 0.778 5.247 4.470 -0.001 0.000 0.276 175 S C -0.605 173.886 174.600 -0.180 0.000 1.222 175 S CA -0.358 57.803 58.200 -0.064 0.000 1.014 175 S CB 1.731 64.931 63.200 -0.001 0.000 0.991 175 S HN 0.709 nan 8.310 nan 0.000 0.533 176 S N 1.525 117.157 115.700 -0.113 0.000 2.605 176 S HA 0.609 5.078 4.470 -0.001 0.000 0.308 176 S C -0.983 173.627 174.600 0.017 0.000 1.113 176 S CA -0.751 57.453 58.200 0.007 0.000 1.049 176 S CB 1.507 64.817 63.200 0.183 0.000 1.001 176 S HN 0.877 nan 8.310 nan 0.000 0.480 177 T N 2.738 117.247 114.554 -0.075 0.000 2.770 177 T HA 0.454 4.803 4.350 -0.001 0.000 0.283 177 T C -0.511 174.037 174.700 -0.254 0.000 0.988 177 T CA -0.570 61.417 62.100 -0.189 0.000 0.957 177 T CB 0.858 69.604 68.868 -0.204 0.000 0.930 177 T HN 0.450 nan 8.240 nan 0.000 0.443 178 L N 3.862 124.803 121.223 -0.471 0.000 2.272 178 L HA 0.417 4.756 4.340 -0.001 0.000 0.284 178 L C 0.123 176.682 176.870 -0.518 0.000 1.045 178 L CA -0.233 54.195 54.840 -0.686 0.000 0.842 178 L CB 0.856 42.057 42.059 -1.430 0.000 1.224 178 L HN 0.752 nan 8.230 nan 0.000 0.430 179 T N 5.255 119.598 114.554 -0.352 0.000 2.829 179 T HA 0.671 5.021 4.350 -0.001 0.000 0.282 179 T C -0.377 174.183 174.700 -0.234 0.000 0.990 179 T CA -0.425 61.512 62.100 -0.271 0.000 1.028 179 T CB 0.764 69.520 68.868 -0.187 0.000 0.951 179 T HN 0.468 nan 8.240 nan 0.000 0.460 180 L N 1.714 122.812 121.223 -0.208 0.000 2.963 180 L HA 0.741 5.080 4.340 -0.001 0.000 0.273 180 L C -0.266 176.557 176.870 -0.078 0.000 1.078 180 L CA -1.085 53.675 54.840 -0.133 0.000 0.970 180 L CB 0.454 42.428 42.059 -0.141 0.000 1.564 180 L HN 0.508 nan 8.230 nan 0.000 0.381 181 T N -1.299 113.249 114.554 -0.011 0.000 2.910 181 T HA 0.301 4.651 4.350 -0.001 0.000 0.293 181 T C 0.850 175.606 174.700 0.094 0.000 1.015 181 T CA -0.473 61.645 62.100 0.030 0.000 1.094 181 T CB 1.443 70.336 68.868 0.042 0.000 0.968 181 T HN 0.772 nan 8.240 nan 0.000 0.521 182 K N 1.030 121.489 120.400 0.100 0.000 2.032 182 K HA -0.196 4.123 4.320 -0.001 0.000 0.209 182 K C 1.254 177.953 176.600 0.166 0.000 1.048 182 K CA 1.724 58.113 56.287 0.170 0.000 0.927 182 K CB -0.287 32.285 32.500 0.120 0.000 0.712 182 K HN 0.559 nan 8.250 nan 0.000 0.441 183 D N 0.462 120.924 120.400 0.104 0.000 2.309 183 D HA -0.138 4.501 4.640 -0.001 0.000 0.212 183 D C 1.680 178.045 176.300 0.108 0.000 0.968 183 D CA 0.885 54.933 54.000 0.080 0.000 0.882 183 D CB 0.211 41.040 40.800 0.050 0.000 0.918 183 D HN 0.415 nan 8.370 nan 0.000 0.503 184 E N -1.021 119.277 120.200 0.164 0.000 2.201 184 E HA -0.091 4.258 4.350 -0.001 0.000 0.193 184 E C 1.721 178.555 176.600 0.390 0.000 0.957 184 E CA -0.123 56.414 56.400 0.229 0.000 0.858 184 E CB 0.211 30.007 29.700 0.160 0.000 0.816 184 E HN 0.165 nan 8.360 nan 0.000 0.475 185 Y N 2.479 122.892 120.300 0.187 0.000 2.084 185 Y HA -0.140 4.409 4.550 -0.001 0.000 0.279 185 Y C 1.775 177.843 175.900 0.281 0.000 1.119 185 Y CA 1.779 60.040 58.100 0.268 0.000 1.101 185 Y CB -0.495 38.053 38.460 0.147 0.000 0.989 185 Y HN -0.027 nan 8.280 nan 0.000 0.484 186 E N -0.080 120.196 120.200 0.127 0.000 2.331 186 E HA -0.230 4.119 4.350 -0.001 0.000 0.199 186 E C 2.271 178.840 176.600 -0.053 0.000 1.008 186 E CA 0.666 57.013 56.400 -0.088 0.000 0.843 186 E CB -0.174 29.502 29.700 -0.041 0.000 0.761 186 E HN 0.413 nan 8.360 nan 0.000 0.507 187 R N -0.135 120.385 120.500 0.034 0.000 2.152 187 R HA -0.056 4.283 4.340 -0.001 0.000 0.232 187 R C 0.690 176.791 176.300 -0.333 0.000 1.117 187 R CA 0.914 56.938 56.100 -0.127 0.000 0.981 187 R CB 0.136 30.369 30.300 -0.112 0.000 0.870 187 R HN 0.295 nan 8.270 nan 0.000 0.451 188 H N -2.890 116.144 119.070 -0.061 0.000 2.907 188 H HA 0.124 4.679 4.556 -0.001 0.000 0.361 188 H C 0.235 175.359 175.328 -0.341 0.000 1.194 188 H CA -0.810 55.126 56.048 -0.187 0.000 1.152 188 H CB 1.314 30.944 29.762 -0.221 0.000 1.867 188 H HN -0.033 nan 8.280 nan 0.000 0.561 189 N N 0.450 118.991 118.700 -0.265 0.000 2.591 189 N HA -0.080 4.659 4.740 -0.001 0.000 0.200 189 N C 0.602 175.778 175.510 -0.557 0.000 1.040 189 N CA 0.327 53.169 53.050 -0.348 0.000 0.911 189 N CB 0.464 38.822 38.487 -0.215 0.000 1.259 189 N HN 0.401 nan 8.380 nan 0.000 0.438 190 S N -0.778 114.618 115.700 -0.506 0.000 2.603 190 S HA 0.288 4.757 4.470 -0.001 0.000 0.268 190 S C -1.189 173.051 174.600 -0.600 0.000 1.317 190 S CA -0.263 57.656 58.200 -0.467 0.000 1.012 190 S CB 0.250 63.311 63.200 -0.232 0.000 0.926 190 S HN 0.330 nan 8.310 nan 0.000 0.539 191 Y N 0.682 120.885 120.300 -0.162 0.000 2.264 191 Y HA 0.239 4.788 4.550 -0.002 0.000 0.321 191 Y C -0.033 176.032 175.900 0.274 0.000 1.199 191 Y CA -0.913 57.227 58.100 0.066 0.000 1.175 191 Y CB 1.872 40.369 38.460 0.062 0.000 1.213 191 Y HN 0.628 nan 8.280 nan 0.000 0.414 192 T N 2.905 117.731 114.554 0.453 0.000 2.855 192 T HA 0.476 4.825 4.350 -0.001 0.000 0.281 192 T C -1.331 173.291 174.700 -0.130 0.000 1.007 192 T CA -0.385 61.842 62.100 0.211 0.000 1.009 192 T CB 1.123 70.040 68.868 0.081 0.000 0.983 192 T HN 0.678 nan 8.240 nan 0.000 0.455 193 c N 5.353 123.635 118.600 -0.530 0.000 2.432 193 c HA 0.822 5.391 4.570 -0.001 0.000 0.334 193 c C -1.465 172.288 174.090 -0.560 0.000 1.155 193 c CA -0.522 55.090 56.329 -1.195 0.000 1.335 193 c CB -0.640 41.144 42.510 -1.210 0.000 1.964 193 c HN 1.035 nan 8.230 nan 0.000 0.444 194 E N 4.571 124.484 120.200 -0.478 0.000 2.307 194 E HA 0.673 5.023 4.350 -0.001 0.000 0.280 194 E C -0.930 175.547 176.600 -0.204 0.000 0.900 194 E CA -0.472 55.774 56.400 -0.257 0.000 0.790 194 E CB 1.237 30.836 29.700 -0.169 0.000 1.261 194 E HN 0.924 nan 8.360 nan 0.000 0.405 195 A N 2.459 125.178 122.820 -0.168 0.000 2.324 195 A HA 0.766 5.085 4.320 -0.001 0.000 0.330 195 A C -0.418 177.104 177.584 -0.104 0.000 1.165 195 A CA -0.691 51.246 52.037 -0.167 0.000 0.813 195 A CB 1.135 20.008 19.000 -0.210 0.000 1.197 195 A HN 0.586 nan 8.150 nan 0.000 0.484 196 T N 2.133 116.641 114.554 -0.077 0.000 2.864 196 T HA 0.496 4.845 4.350 -0.001 0.000 0.299 196 T C -0.813 173.896 174.700 0.015 0.000 1.011 196 T CA -0.222 61.860 62.100 -0.030 0.000 0.975 196 T CB 0.412 69.262 68.868 -0.031 0.000 0.962 196 T HN 0.724 nan 8.240 nan 0.000 0.448 197 H N 3.230 122.249 119.070 -0.084 0.000 3.172 197 H HA 0.260 4.815 4.556 -0.002 0.000 0.322 197 H C 0.876 176.191 175.328 -0.021 0.000 1.003 197 H CA -0.553 55.449 56.048 -0.076 0.000 1.466 197 H CB 1.181 30.852 29.762 -0.151 0.000 1.673 197 H HN 0.615 nan 8.280 nan 0.000 0.512 198 K N 2.325 122.461 120.400 -0.440 0.000 3.274 198 K HA -0.360 3.959 4.320 -0.001 0.000 0.197 198 K C 0.988 177.436 176.600 -0.254 0.000 0.829 198 K CA 2.966 59.011 56.287 -0.402 0.000 0.833 198 K CB -1.153 31.017 32.500 -0.551 0.000 1.702 198 K HN 0.613 nan 8.250 nan 0.000 0.588 199 T N -0.889 113.504 114.554 -0.269 0.000 2.635 199 T HA -0.107 4.243 4.350 -0.001 0.000 0.267 199 T C 0.740 175.452 174.700 0.020 0.000 1.040 199 T CA 1.595 63.694 62.100 -0.001 0.000 1.156 199 T CB -0.232 68.784 68.868 0.246 0.000 0.863 199 T HN 0.440 nan 8.240 nan 0.000 0.430 200 S N -1.397 114.313 115.700 0.018 0.000 2.546 200 S HA 0.343 4.812 4.470 -0.001 0.000 0.274 200 S C 0.950 175.550 174.600 -0.000 0.000 1.121 200 S CA -0.625 57.583 58.200 0.014 0.000 0.887 200 S CB 1.718 64.935 63.200 0.028 0.000 1.094 200 S HN 0.236 nan 8.310 nan 0.000 0.474 201 T N 2.140 116.693 114.554 -0.003 0.000 2.822 201 T HA -0.095 4.254 4.350 -0.001 0.000 0.270 201 T C 1.134 175.830 174.700 -0.007 0.000 1.064 201 T CA 1.642 63.738 62.100 -0.007 0.000 1.131 201 T CB -0.407 68.458 68.868 -0.005 0.000 0.858 201 T HN 0.771 nan 8.240 nan 0.000 0.483 202 S N 1.964 117.663 115.700 -0.002 0.000 3.483 202 S HA 0.296 4.765 4.470 -0.001 0.000 0.274 202 S C -2.777 171.818 174.600 -0.007 0.000 1.289 202 S CA -1.637 56.561 58.200 -0.003 0.000 0.938 202 S CB -0.008 63.194 63.200 0.003 0.000 1.453 202 S HN 0.012 nan 8.310 nan 0.000 0.494 203 P HA -0.114 nan 4.420 nan 0.000 0.241 203 P C 0.080 177.362 177.300 -0.030 0.000 1.093 203 P CA 0.491 63.573 63.100 -0.031 0.000 0.843 203 P CB -0.232 31.446 31.700 -0.037 0.000 0.760 204 I N 3.809 124.362 120.570 -0.029 0.000 2.886 204 I HA -0.066 4.103 4.170 -0.001 0.000 0.293 204 I C 0.601 176.691 176.117 -0.044 0.000 1.157 204 I CA 0.389 61.674 61.300 -0.025 0.000 1.472 204 I CB -0.694 37.294 38.000 -0.021 0.000 1.492 204 I HN 0.001 nan 8.210 nan 0.000 0.652 205 V N 7.612 127.506 119.914 -0.034 0.000 2.509 205 V HA 0.338 4.457 4.120 -0.001 0.000 0.284 205 V C 0.452 176.532 176.094 -0.023 0.000 1.047 205 V CA -0.586 61.687 62.300 -0.045 0.000 0.952 205 V CB 1.660 33.464 31.823 -0.031 0.000 0.988 205 V HN 0.597 nan 8.190 nan 0.000 0.469 206 K N 2.266 122.648 120.400 -0.030 0.000 2.427 206 K HA 0.690 5.009 4.320 -0.001 0.000 0.252 206 K C -0.829 175.812 176.600 0.068 0.000 0.931 206 K CA -0.390 55.909 56.287 0.021 0.000 0.793 206 K CB 2.366 34.885 32.500 0.033 0.000 1.211 206 K HN 0.690 nan 8.250 nan 0.000 0.426 207 S N 1.809 117.581 115.700 0.121 0.000 2.627 207 S HA 0.804 5.274 4.470 -0.001 0.000 0.283 207 S C -1.622 173.161 174.600 0.306 0.000 1.127 207 S CA -0.735 57.587 58.200 0.203 0.000 0.863 207 S CB 0.748 64.013 63.200 0.108 0.000 1.121 207 S HN 0.465 nan 8.310 nan 0.000 0.479 208 F N 1.232 121.268 119.950 0.144 0.000 2.613 208 F HA 0.799 5.326 4.527 -0.001 0.000 0.314 208 F C -1.030 174.862 175.800 0.152 0.000 1.075 208 F CA -1.071 57.008 58.000 0.132 0.000 0.945 208 F CB 0.911 40.001 39.000 0.150 0.000 1.310 208 F HN 0.423 nan 8.300 nan 0.000 0.467 209 N N 1.700 120.279 118.700 -0.202 0.000 2.342 209 N HA 0.394 5.134 4.740 -0.001 0.000 0.293 209 N C 0.658 176.036 175.510 -0.221 0.000 1.026 209 N CA -0.742 52.130 53.050 -0.296 0.000 0.857 209 N CB 2.203 40.619 38.487 -0.118 0.000 1.256 209 N HN 0.710 nan 8.380 nan 0.000 0.484 210 R N 1.573 121.913 120.500 -0.267 0.000 2.080 210 R HA -0.047 4.292 4.340 -0.001 0.000 0.236 210 R C -0.164 176.148 176.300 0.019 0.000 1.137 210 R CA 1.166 57.230 56.100 -0.061 0.000 0.943 210 R CB -0.136 30.070 30.300 -0.157 0.000 0.846 210 R HN 0.673 nan 8.270 nan 0.000 0.431 211 N N 2.344 121.019 118.700 -0.041 0.000 3.193 211 N HA -0.037 4.702 4.740 -0.001 0.000 0.312 211 N C -0.984 174.535 175.510 0.015 0.000 1.261 211 N CA 0.165 53.206 53.050 -0.016 0.000 1.208 211 N CB -0.052 38.410 38.487 -0.042 0.000 1.471 211 N HN 0.173 nan 8.380 nan 0.000 0.548 212 E N -0.812 119.424 120.200 0.061 0.000 1.821 212 E HA -0.241 4.108 4.350 -0.001 0.000 0.172 212 E C -0.270 176.357 176.600 0.045 0.000 1.277 212 E CA 0.315 56.761 56.400 0.077 0.000 0.613 212 E CB -1.574 28.172 29.700 0.077 0.000 1.032 212 E HN 0.539 nan 8.360 nan 0.000 0.289 213 C N 0.000 119.317 119.300 0.028 0.000 2.653 213 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 213 C CA 0.000 59.024 59.018 0.010 0.000 1.963 213 C CB 0.000 27.730 27.740 -0.017 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568