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 3lqa_1_C DATA FIRST_RESID 2 DATA SEQUENCE KVVLGKKGDT VELTcTASQK KSIQFHWKNS NQIKILGNQG SFLTKGPSKL DATA SEQUENCE NDRADSRRSL WDQGNFPLII KNLKIEDSDT YIcEVEDQKE EVQLLVFGLT DATA SEQUENCE ANSDTHLLQG QSLTLTLESP PGSSPSVQcR SPRGKNIQGG KTLSVSQLEL DATA SEQUENCE QDSGTWTcTV LQNQKKVEFK IDIVV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.642 176.600 0.070 0.000 0.988 2 K CA 0.000 56.320 56.287 0.055 0.000 0.838 2 K CB 0.000 32.535 32.500 0.059 0.000 1.064 3 V N 3.076 123.027 119.914 0.062 0.000 2.495 3 V HA 0.605 4.726 4.120 0.001 0.000 0.298 3 V C -0.111 176.023 176.094 0.067 0.000 1.031 3 V CA -0.831 61.513 62.300 0.073 0.000 0.871 3 V CB 1.724 33.590 31.823 0.071 0.000 0.988 3 V HN 0.503 nan 8.190 nan 0.000 0.432 4 V N 3.476 123.438 119.914 0.080 0.000 3.102 4 V HA 0.758 4.879 4.120 0.001 0.000 0.312 4 V C -0.984 175.165 176.094 0.093 0.000 1.135 4 V CA -0.920 61.419 62.300 0.066 0.000 1.022 4 V CB 2.269 34.122 31.823 0.050 0.000 1.056 4 V HN 0.633 nan 8.190 nan 0.000 0.436 5 L N 2.053 123.325 121.223 0.082 0.000 2.362 5 L HA 0.926 5.267 4.340 0.001 0.000 0.271 5 L C 0.393 177.315 176.870 0.087 0.000 1.002 5 L CA -0.382 54.536 54.840 0.131 0.000 0.818 5 L CB 2.074 44.205 42.059 0.119 0.000 1.298 5 L HN 1.027 nan 8.230 nan 0.000 0.420 6 G N 1.540 110.409 108.800 0.115 0.000 2.542 6 G HA2 0.506 4.467 3.960 0.001 0.000 0.311 6 G HA3 0.506 4.467 3.960 0.001 0.000 0.311 6 G C -1.131 173.822 174.900 0.090 0.000 1.298 6 G CA -0.625 44.507 45.100 0.053 0.000 0.973 6 G HN 0.452 nan 8.290 nan 0.000 0.487 7 K N 0.956 121.362 120.400 0.011 0.000 2.295 7 K HA 0.153 4.474 4.320 0.001 0.000 0.270 7 K C 0.423 177.115 176.600 0.153 0.000 1.011 7 K CA -0.312 56.007 56.287 0.054 0.000 0.953 7 K CB 1.298 33.703 32.500 -0.159 0.000 0.956 7 K HN 0.492 nan 8.250 nan 0.000 0.477 8 K N 0.627 121.189 120.400 0.270 0.000 2.401 8 K HA -0.001 4.319 4.320 0.001 0.000 0.278 8 K C 0.701 177.368 176.600 0.110 0.000 1.018 8 K CA 0.971 57.349 56.287 0.151 0.000 0.981 8 K CB 0.277 32.852 32.500 0.125 0.000 0.933 8 K HN 0.784 nan 8.250 nan 0.000 0.477 9 G N 2.883 111.718 108.800 0.060 0.000 2.199 9 G HA2 -0.209 3.752 3.960 0.001 0.000 0.254 9 G HA3 -0.209 3.752 3.960 0.001 0.000 0.254 9 G C -0.168 174.747 174.900 0.025 0.000 0.982 9 G CA 0.315 45.438 45.100 0.038 0.000 0.632 9 G HN 0.702 nan 8.290 nan 0.000 0.529 10 D N 0.232 120.647 120.400 0.025 0.000 2.478 10 D HA 0.641 5.281 4.640 0.001 0.000 0.269 10 D C 0.359 176.652 176.300 -0.011 0.000 1.232 10 D CA 0.371 54.372 54.000 0.003 0.000 1.059 10 D CB 0.715 41.509 40.800 -0.010 0.000 1.104 10 D HN 0.059 nan 8.370 nan 0.000 0.566 11 T N 0.095 114.636 114.554 -0.022 0.000 2.824 11 T HA 0.498 4.849 4.350 0.001 0.000 0.282 11 T C -0.795 173.880 174.700 -0.042 0.000 0.993 11 T CA -0.601 61.479 62.100 -0.034 0.000 0.967 11 T CB 1.458 70.307 68.868 -0.032 0.000 0.960 11 T HN 0.111 nan 8.240 nan 0.000 0.441 12 V N 2.915 122.795 119.914 -0.057 0.000 2.656 12 V HA 0.695 4.816 4.120 0.001 0.000 0.307 12 V C -1.147 174.888 176.094 -0.099 0.000 1.051 12 V CA -0.734 61.527 62.300 -0.065 0.000 0.893 12 V CB 1.911 33.697 31.823 -0.061 0.000 0.999 12 V HN 0.951 nan 8.190 nan 0.000 0.426 13 E N 5.400 125.550 120.200 -0.083 0.000 2.210 13 E HA 0.552 4.903 4.350 0.001 0.000 0.266 13 E C -1.658 174.893 176.600 -0.083 0.000 0.883 13 E CA -0.725 55.615 56.400 -0.100 0.000 0.761 13 E CB 1.837 31.499 29.700 -0.063 0.000 1.156 13 E HN 0.764 nan 8.360 nan 0.000 0.412 14 L N 3.305 124.445 121.223 -0.138 0.000 2.309 14 L HA 0.414 4.755 4.340 0.001 0.000 0.282 14 L C -0.140 176.807 176.870 0.129 0.000 1.036 14 L CA -0.677 54.143 54.840 -0.034 0.000 0.806 14 L CB 1.821 43.768 42.059 -0.187 0.000 1.220 14 L HN 0.550 nan 8.230 nan 0.000 0.429 15 T N 1.250 115.915 114.554 0.185 0.000 2.767 15 T HA 0.290 4.641 4.350 0.001 0.000 0.284 15 T C -0.597 174.201 174.700 0.164 0.000 0.973 15 T CA -0.303 61.892 62.100 0.158 0.000 0.996 15 T CB 1.227 70.132 68.868 0.061 0.000 0.927 15 T HN 0.529 nan 8.240 nan 0.000 0.456 16 c N 3.401 122.055 118.600 0.091 0.000 2.408 16 c HA 0.718 5.289 4.570 0.001 0.000 0.321 16 c C 0.145 174.101 174.090 -0.223 0.000 1.245 16 c CA -0.274 56.007 56.329 -0.080 0.000 1.523 16 c CB 0.521 42.930 42.510 -0.169 0.000 2.178 16 c HN 0.948 nan 8.230 nan 0.000 0.488 17 T N 4.082 118.518 114.554 -0.197 0.000 2.807 17 T HA 0.695 5.046 4.350 0.001 0.000 0.279 17 T C -0.134 174.453 174.700 -0.189 0.000 0.993 17 T CA -0.186 61.782 62.100 -0.221 0.000 0.970 17 T CB 1.499 70.285 68.868 -0.136 0.000 0.950 17 T HN 0.920 nan 8.240 nan 0.000 0.441 18 A N 1.937 124.620 122.820 -0.227 0.000 2.294 18 A HA 0.686 5.007 4.320 0.001 0.000 0.330 18 A C 1.433 178.976 177.584 -0.068 0.000 1.133 18 A CA -0.616 51.359 52.037 -0.103 0.000 0.836 18 A CB 0.657 19.624 19.000 -0.055 0.000 1.190 18 A HN 0.744 nan 8.150 nan 0.000 0.492 19 S N -0.250 115.435 115.700 -0.025 0.000 2.370 19 S HA -0.103 4.368 4.470 0.001 0.000 0.226 19 S C 0.901 175.493 174.600 -0.015 0.000 1.033 19 S CA 1.841 60.031 58.200 -0.017 0.000 1.011 19 S CB -0.266 62.932 63.200 -0.004 0.000 0.852 19 S HN 0.807 nan 8.310 nan 0.000 0.457 20 Q N 0.600 120.398 119.800 -0.005 0.000 2.433 20 Q HA 0.415 4.756 4.340 0.001 0.000 0.279 20 Q C -1.266 174.734 176.000 -0.001 0.000 1.105 20 Q CA -1.159 54.643 55.803 -0.001 0.000 0.815 20 Q CB 1.079 29.825 28.738 0.012 0.000 1.403 20 Q HN 0.142 nan 8.270 nan 0.000 0.435 21 K N 1.618 122.018 120.400 -0.001 0.000 2.121 21 K HA 0.261 4.582 4.320 0.001 0.000 0.235 21 K C -0.852 175.769 176.600 0.035 0.000 1.200 21 K CA -0.214 56.073 56.287 -0.001 0.000 1.115 21 K CB 0.160 32.657 32.500 -0.005 0.000 1.474 21 K HN 0.510 nan 8.250 nan 0.000 0.295 22 K N 1.393 121.830 120.400 0.062 0.000 2.464 22 K HA 0.126 4.447 4.320 0.001 0.000 0.253 22 K C -1.151 175.566 176.600 0.196 0.000 0.933 22 K CA -0.625 55.725 56.287 0.105 0.000 0.801 22 K CB 2.249 34.797 32.500 0.080 0.000 1.271 22 K HN 0.348 nan 8.250 nan 0.000 0.430 23 S N 3.938 119.765 115.700 0.211 0.000 2.531 23 S HA 0.310 4.781 4.470 0.001 0.000 0.279 23 S C -0.160 174.543 174.600 0.173 0.000 1.305 23 S CA -0.325 58.039 58.200 0.273 0.000 1.058 23 S CB -0.060 63.272 63.200 0.220 0.000 0.899 23 S HN 0.431 nan 8.310 nan 0.000 0.493 24 I N 4.383 125.054 120.570 0.168 0.000 2.465 24 I HA 0.289 4.459 4.170 0.001 0.000 0.291 24 I C 0.290 176.303 176.117 -0.174 0.000 1.014 24 I CA -0.669 60.656 61.300 0.042 0.000 1.093 24 I CB 1.839 39.941 38.000 0.171 0.000 1.267 24 I HN 0.641 nan 8.210 nan 0.000 0.431 25 Q N 6.307 126.022 119.800 -0.142 0.000 2.330 25 Q HA 0.208 4.549 4.340 0.001 0.000 0.279 25 Q C -1.477 174.389 176.000 -0.223 0.000 1.024 25 Q CA 0.336 55.993 55.803 -0.245 0.000 0.900 25 Q CB 0.591 29.234 28.738 -0.159 0.000 1.221 25 Q HN 0.531 nan 8.270 nan 0.000 0.396 26 F N 1.163 120.838 119.950 -0.458 0.000 2.626 26 F HA 0.689 5.217 4.527 0.001 0.000 0.311 26 F C -1.323 174.346 175.800 -0.218 0.000 1.088 26 F CA -1.065 56.718 58.000 -0.361 0.000 0.949 26 F CB 1.616 40.281 39.000 -0.559 0.000 1.322 26 F HN 0.541 nan 8.300 nan 0.000 0.461 27 H N 0.028 119.009 119.070 -0.149 0.000 3.037 27 H HA 0.366 4.923 4.556 0.002 0.000 0.355 27 H C -2.379 172.991 175.328 0.071 0.000 1.263 27 H CA -1.263 54.678 56.048 -0.180 0.000 1.129 27 H CB 2.101 31.753 29.762 -0.183 0.000 1.861 27 H HN 0.862 nan 8.280 nan 0.000 0.546 28 W N 2.383 123.854 121.300 0.285 0.000 2.736 28 W HA 0.562 5.223 4.660 0.002 0.000 0.335 28 W C -0.417 176.265 176.519 0.271 0.000 1.059 28 W CA -0.552 56.955 57.345 0.270 0.000 1.226 28 W CB 1.497 31.080 29.460 0.204 0.000 1.416 28 W HN 0.240 nan 8.180 nan 0.000 0.505 29 K N 2.614 123.343 120.400 0.548 0.000 2.426 29 K HA 0.320 4.640 4.320 0.001 0.000 0.251 29 K C -0.180 176.663 176.600 0.406 0.000 0.941 29 K CA -1.059 55.457 56.287 0.381 0.000 0.808 29 K CB 1.866 34.493 32.500 0.213 0.000 1.265 29 K HN 0.492 nan 8.250 nan 0.000 0.432 30 N N -0.183 118.663 118.700 0.244 0.000 2.476 30 N HA 0.044 4.785 4.740 0.001 0.000 0.287 30 N C 0.776 176.246 175.510 -0.067 0.000 1.262 30 N CA -0.422 52.619 53.050 -0.014 0.000 0.980 30 N CB 0.588 39.056 38.487 -0.030 0.000 1.163 30 N HN 0.427 nan 8.380 nan 0.000 0.592 31 S N -0.759 114.842 115.700 -0.164 0.000 2.368 31 S HA -0.085 4.385 4.470 0.001 0.000 0.225 31 S C 0.412 174.990 174.600 -0.036 0.000 1.030 31 S CA 0.643 58.790 58.200 -0.089 0.000 0.999 31 S CB -0.631 62.506 63.200 -0.105 0.000 0.844 31 S HN 0.603 nan 8.310 nan 0.000 0.459 32 N N 1.757 120.439 118.700 -0.029 0.000 2.445 32 N HA 0.185 4.926 4.740 0.001 0.000 0.264 32 N C -0.432 175.085 175.510 0.011 0.000 1.227 32 N CA -0.108 52.937 53.050 -0.008 0.000 0.963 32 N CB 0.288 38.772 38.487 -0.006 0.000 1.188 32 N HN 0.297 nan 8.380 nan 0.000 0.491 33 Q N 1.301 121.109 119.800 0.013 0.000 3.181 33 Q HA 0.321 4.661 4.340 0.001 0.000 0.293 33 Q C -0.441 175.576 176.000 0.029 0.000 1.406 33 Q CA 0.080 55.897 55.803 0.023 0.000 1.026 33 Q CB -0.378 28.362 28.738 0.004 0.000 1.630 33 Q HN 0.446 nan 8.270 nan 0.000 0.553 34 I N 1.032 121.634 120.570 0.054 0.000 2.378 34 I HA 0.261 4.432 4.170 0.001 0.000 0.291 34 I C 0.157 176.351 176.117 0.128 0.000 0.992 34 I CA -0.719 60.624 61.300 0.071 0.000 1.154 34 I CB 1.537 39.571 38.000 0.057 0.000 1.315 34 I HN -0.086 nan 8.210 nan 0.000 0.448 35 K N 5.904 126.389 120.400 0.143 0.000 2.285 35 K HA 0.398 4.719 4.320 0.001 0.000 0.286 35 K C 0.496 177.224 176.600 0.214 0.000 1.072 35 K CA -0.229 56.202 56.287 0.240 0.000 0.913 35 K CB 1.654 34.306 32.500 0.253 0.000 1.067 35 K HN 0.545 nan 8.250 nan 0.000 0.479 36 I N 2.134 122.845 120.570 0.236 0.000 2.272 36 I HA -0.086 4.085 4.170 0.001 0.000 0.235 36 I C 0.294 176.468 176.117 0.095 0.000 1.071 36 I CA 0.682 62.074 61.300 0.153 0.000 1.374 36 I CB 0.197 38.271 38.000 0.123 0.000 1.121 36 I HN 0.388 nan 8.210 nan 0.000 0.420 37 L N -0.104 121.178 121.223 0.097 0.000 2.422 37 L HA 0.757 5.098 4.340 0.001 0.000 0.264 37 L C -0.563 176.187 176.870 -0.201 0.000 0.984 37 L CA -0.104 54.747 54.840 0.017 0.000 0.819 37 L CB 1.826 43.955 42.059 0.117 0.000 1.330 37 L HN 0.158 nan 8.230 nan 0.000 0.410 38 G N 2.441 110.910 108.800 -0.551 0.000 2.687 38 G HA2 0.567 4.527 3.960 0.001 0.000 0.291 38 G HA3 0.567 4.527 3.960 0.001 0.000 0.291 38 G C -1.959 172.399 174.900 -0.904 0.000 1.420 38 G CA -0.465 43.942 45.100 -1.156 0.000 0.796 38 G HN 1.014 nan 8.290 nan 0.000 0.485 39 N N -1.459 116.577 118.700 -1.107 0.000 2.455 39 N HA 0.547 5.288 4.740 0.001 0.000 0.278 39 N C -1.360 173.948 175.510 -0.338 0.000 1.291 39 N CA -0.833 51.863 53.050 -0.590 0.000 0.780 39 N CB 2.351 40.361 38.487 -0.795 0.000 1.520 39 N HN 0.256 nan 8.380 nan 0.000 0.486 40 Q N 1.146 120.908 119.800 -0.063 0.000 2.381 40 Q HA 0.332 4.673 4.340 0.001 0.000 0.263 40 Q C 0.798 176.855 176.000 0.095 0.000 1.030 40 Q CA -0.052 55.760 55.803 0.015 0.000 0.772 40 Q CB 1.112 29.915 28.738 0.108 0.000 1.232 40 Q HN 1.041 nan 8.270 nan 0.000 0.476 41 G N 2.430 111.252 108.800 0.037 0.000 2.634 41 G HA2 -0.440 3.521 3.960 0.001 0.000 0.309 41 G HA3 -0.440 3.521 3.960 0.001 0.000 0.309 41 G C 1.077 176.056 174.900 0.132 0.000 1.265 41 G CA 0.770 45.918 45.100 0.080 0.000 0.998 41 G HN 0.545 nan 8.290 nan 0.000 0.551 42 S N -0.555 115.171 115.700 0.044 0.000 2.382 42 S HA 0.117 4.588 4.470 0.001 0.000 0.228 42 S C 1.237 175.727 174.600 -0.183 0.000 1.027 42 S CA 1.616 59.746 58.200 -0.117 0.000 0.991 42 S CB -0.365 62.585 63.200 -0.416 0.000 0.823 42 S HN 0.427 nan 8.310 nan 0.000 0.469 43 F N 0.964 121.008 119.950 0.158 0.000 2.406 43 F HA 0.535 5.063 4.527 0.001 0.000 0.327 43 F C 0.125 176.048 175.800 0.205 0.000 1.153 43 F CA -0.907 57.173 58.000 0.133 0.000 1.218 43 F CB 0.518 39.558 39.000 0.067 0.000 1.215 43 F HN 0.080 nan 8.300 nan 0.000 0.570 44 L N 1.555 122.985 121.223 0.345 0.000 2.346 44 L HA 0.702 5.043 4.340 0.001 0.000 0.274 44 L C -0.325 176.643 176.870 0.164 0.000 1.007 44 L CA -0.142 54.877 54.840 0.299 0.000 0.818 44 L CB 1.818 44.073 42.059 0.328 0.000 1.284 44 L HN 0.737 nan 8.230 nan 0.000 0.424 45 T N 0.713 115.307 114.554 0.067 0.000 2.903 45 T HA 0.586 4.936 4.350 0.001 0.000 0.299 45 T C -0.722 173.983 174.700 0.007 0.000 1.093 45 T CA -0.971 61.149 62.100 0.033 0.000 1.002 45 T CB 1.431 70.305 68.868 0.010 0.000 1.127 45 T HN 0.586 nan 8.240 nan 0.000 0.488 46 K N 1.369 121.787 120.400 0.029 0.000 2.213 46 K HA 0.569 4.890 4.320 0.001 0.000 0.270 46 K C 0.718 177.345 176.600 0.046 0.000 1.002 46 K CA -0.800 55.507 56.287 0.034 0.000 0.868 46 K CB 1.477 34.000 32.500 0.038 0.000 1.093 46 K HN 0.860 nan 8.250 nan 0.000 0.454 47 G N 2.625 111.465 108.800 0.066 0.000 2.527 47 G HA2 0.097 4.058 3.960 0.001 0.000 0.248 47 G HA3 0.097 4.058 3.960 0.001 0.000 0.248 47 G C -1.978 172.968 174.900 0.076 0.000 1.231 47 G CA -1.181 43.980 45.100 0.101 0.000 0.838 47 G HN 0.359 nan 8.290 nan 0.000 0.570 48 P HA 0.036 nan 4.420 nan 0.000 0.279 48 P C 0.622 177.952 177.300 0.050 0.000 1.451 48 P CA 0.085 63.214 63.100 0.049 0.000 0.783 48 P CB -0.162 31.562 31.700 0.040 0.000 1.490 49 S N -1.206 114.532 115.700 0.063 0.000 2.655 49 S HA 0.231 4.702 4.470 0.001 0.000 0.265 49 S C 1.380 176.010 174.600 0.050 0.000 1.240 49 S CA -0.487 57.752 58.200 0.064 0.000 0.986 49 S CB 1.079 64.335 63.200 0.093 0.000 0.985 49 S HN -0.030 nan 8.310 nan 0.000 0.562 50 K N 0.053 120.481 120.400 0.046 0.000 2.097 50 K HA -0.025 4.296 4.320 0.001 0.000 0.206 50 K C 1.964 178.587 176.600 0.037 0.000 1.049 50 K CA 1.435 57.743 56.287 0.035 0.000 0.933 50 K CB -0.686 31.832 32.500 0.030 0.000 0.717 50 K HN 0.520 nan 8.250 nan 0.000 0.442 51 L N 1.650 122.903 121.223 0.051 0.000 2.083 51 L HA -0.259 4.081 4.340 0.001 0.000 0.209 51 L C 2.097 178.985 176.870 0.030 0.000 1.083 51 L CA 1.702 56.570 54.840 0.045 0.000 0.752 51 L CB -1.270 40.830 42.059 0.068 0.000 0.899 51 L HN 0.452 nan 8.230 nan 0.000 0.433 52 N N 0.427 119.149 118.700 0.037 0.000 2.268 52 N HA -0.302 4.439 4.740 0.001 0.000 0.180 52 N C 0.513 176.035 175.510 0.019 0.000 0.826 52 N CA 1.664 54.733 53.050 0.031 0.000 0.913 52 N CB -1.093 37.414 38.487 0.034 0.000 1.033 52 N HN 0.534 nan 8.380 nan 0.000 0.919 53 D N 0.302 120.711 120.400 0.015 0.000 2.383 53 D HA 0.034 4.675 4.640 0.001 0.000 0.248 53 D C 0.686 176.986 176.300 -0.000 0.000 1.170 53 D CA 0.129 54.135 54.000 0.009 0.000 0.977 53 D CB 0.572 41.377 40.800 0.009 0.000 1.120 53 D HN 0.670 nan 8.370 nan 0.000 0.481 54 R N -2.149 118.347 120.500 -0.006 0.000 3.875 54 R HA -0.160 4.181 4.340 0.001 0.000 0.321 54 R C -1.221 175.056 176.300 -0.038 0.000 1.196 54 R CA 1.180 57.269 56.100 -0.019 0.000 0.868 54 R CB -2.717 27.573 30.300 -0.016 0.000 1.333 54 R HN 0.552 nan 8.270 nan 0.000 0.522 55 A N 0.623 123.424 122.820 -0.032 0.000 2.310 55 A HA 0.661 4.981 4.320 0.001 0.000 0.304 55 A C -0.887 176.681 177.584 -0.027 0.000 1.231 55 A CA -0.126 51.877 52.037 -0.057 0.000 0.799 55 A CB 1.476 20.455 19.000 -0.035 0.000 1.162 55 A HN 0.391 nan 8.150 nan 0.000 0.486 56 D N 0.815 121.193 120.400 -0.037 0.000 2.663 56 D HA 0.590 5.231 4.640 0.001 0.000 0.233 56 D C -0.645 175.681 176.300 0.042 0.000 1.240 56 D CA 0.301 54.315 54.000 0.023 0.000 0.774 56 D CB 2.262 43.069 40.800 0.012 0.000 1.443 56 D HN 0.660 nan 8.370 nan 0.000 0.441 57 S N 1.214 117.002 115.700 0.147 0.000 2.671 57 S HA 0.736 5.206 4.470 0.001 0.000 0.299 57 S C -0.564 174.143 174.600 0.178 0.000 1.116 57 S CA -0.963 57.364 58.200 0.212 0.000 0.912 57 S CB 1.854 65.314 63.200 0.433 0.000 1.130 57 S HN 0.404 nan 8.310 nan 0.000 0.501 58 R N 0.636 121.235 120.500 0.164 0.000 2.229 58 R HA 0.398 4.739 4.340 0.001 0.000 0.328 58 R C 1.077 177.237 176.300 -0.234 0.000 1.009 58 R CA -0.550 55.545 56.100 -0.009 0.000 0.864 58 R CB 0.856 31.157 30.300 0.002 0.000 1.085 58 R HN 0.664 nan 8.270 nan 0.000 0.453 59 R N 0.753 120.928 120.500 -0.542 0.000 2.081 59 R HA -0.131 4.209 4.340 0.001 0.000 0.235 59 R C 1.734 177.598 176.300 -0.726 0.000 1.131 59 R CA 1.635 57.112 56.100 -1.038 0.000 0.960 59 R CB -0.047 29.841 30.300 -0.686 0.000 0.856 59 R HN 0.510 nan 8.270 nan 0.000 0.436 60 S N 0.984 116.477 115.700 -0.345 0.000 2.383 60 S HA -0.075 4.396 4.470 0.001 0.000 0.229 60 S C 1.863 176.419 174.600 -0.073 0.000 1.030 60 S CA 0.860 58.960 58.200 -0.168 0.000 1.002 60 S CB -0.115 63.020 63.200 -0.108 0.000 0.829 60 S HN 0.153 nan 8.310 nan 0.000 0.467 61 L N 0.022 121.225 121.223 -0.033 0.000 2.083 61 L HA -0.092 4.249 4.340 0.001 0.000 0.209 61 L C 2.130 179.163 176.870 0.271 0.000 1.083 61 L CA 1.426 56.328 54.840 0.103 0.000 0.752 61 L CB -1.719 40.428 42.059 0.147 0.000 0.899 61 L HN 0.453 nan 8.230 nan 0.000 0.433 62 W N 0.822 122.217 121.300 0.159 0.000 2.342 62 W HA -0.155 4.506 4.660 0.002 0.000 0.297 62 W C 2.410 179.092 176.519 0.272 0.000 1.213 62 W CA 0.442 58.017 57.345 0.383 0.000 1.251 62 W CB -1.084 28.551 29.460 0.292 0.000 1.136 62 W HN 0.264 nan 8.180 nan 0.000 0.526 63 D N -0.270 120.323 120.400 0.321 0.000 2.144 63 D HA -0.177 4.464 4.640 0.001 0.000 0.199 63 D C 1.935 178.318 176.300 0.138 0.000 0.984 63 D CA 1.507 55.625 54.000 0.196 0.000 0.834 63 D CB -0.534 40.332 40.800 0.110 0.000 0.955 63 D HN 0.165 nan 8.370 nan 0.000 0.465 64 Q N -0.482 119.374 119.800 0.094 0.000 2.084 64 Q HA 0.066 4.407 4.340 0.001 0.000 0.202 64 Q C 1.430 177.411 176.000 -0.033 0.000 0.978 64 Q CA 1.613 57.429 55.803 0.022 0.000 0.844 64 Q CB -0.155 28.579 28.738 -0.007 0.000 0.898 64 Q HN 0.383 nan 8.270 nan 0.000 0.426 65 G N 0.036 108.796 108.800 -0.065 0.000 2.151 65 G HA2 -0.193 3.768 3.960 0.001 0.000 0.156 65 G HA3 -0.193 3.768 3.960 0.001 0.000 0.156 65 G C -0.429 173.773 174.900 -1.163 0.000 1.017 65 G CA -0.128 44.740 45.100 -0.387 0.000 0.686 65 G HN 0.260 nan 8.290 nan 0.000 0.503 66 N N 0.350 118.598 118.700 -0.753 0.000 2.437 66 N HA 0.631 5.372 4.740 0.001 0.000 0.259 66 N C -0.609 174.601 175.510 -0.500 0.000 0.983 66 N CA -0.660 52.024 53.050 -0.611 0.000 0.937 66 N CB 0.253 38.620 38.487 -0.200 0.000 1.122 66 N HN 0.156 nan 8.380 nan 0.000 0.499 67 F N 4.506 124.321 119.950 -0.226 0.000 2.550 67 F HA 0.370 4.898 4.527 0.001 0.000 0.348 67 F C -2.004 173.732 175.800 -0.107 0.000 1.219 67 F CA -1.990 55.664 58.000 -0.577 0.000 1.203 67 F CB 1.650 39.694 39.000 -1.594 0.000 1.436 67 F HN 0.260 nan 8.300 nan 0.000 0.541 68 P HA 0.178 nan 4.420 nan 0.000 0.274 68 P C -0.954 176.455 177.300 0.182 0.000 1.237 68 P CA -0.426 62.836 63.100 0.270 0.000 0.793 68 P CB 1.519 33.293 31.700 0.124 0.000 0.977 69 L N 2.311 123.391 121.223 -0.238 0.000 2.333 69 L HA 0.550 4.891 4.340 0.001 0.000 0.280 69 L C -1.160 175.432 176.870 -0.463 0.000 1.004 69 L CA -0.441 53.949 54.840 -0.750 0.000 0.820 69 L CB 0.778 41.640 42.059 -1.994 0.000 1.247 69 L HN 0.233 nan 8.230 nan 0.000 0.416 70 I N 6.269 126.655 120.570 -0.307 0.000 2.418 70 I HA 0.436 4.606 4.170 0.001 0.000 0.287 70 I C -0.680 175.309 176.117 -0.214 0.000 1.008 70 I CA -0.410 60.762 61.300 -0.213 0.000 1.104 70 I CB 1.700 39.634 38.000 -0.110 0.000 1.264 70 I HN 0.486 nan 8.210 nan 0.000 0.438 71 I N 7.181 127.624 120.570 -0.212 0.000 2.404 71 I HA 0.385 4.555 4.170 0.001 0.000 0.293 71 I C -0.328 175.731 176.117 -0.097 0.000 0.992 71 I CA -0.591 60.614 61.300 -0.160 0.000 1.149 71 I CB 1.548 39.441 38.000 -0.178 0.000 1.315 71 I HN 0.576 nan 8.210 nan 0.000 0.446 72 K N 4.558 124.919 120.400 -0.065 0.000 2.395 72 K HA 0.442 4.763 4.320 0.001 0.000 0.247 72 K C -0.172 176.414 176.600 -0.024 0.000 0.973 72 K CA -0.939 55.323 56.287 -0.041 0.000 0.828 72 K CB 1.748 34.225 32.500 -0.039 0.000 1.272 72 K HN 0.664 nan 8.250 nan 0.000 0.439 73 N N 1.104 119.796 118.700 -0.014 0.000 2.746 73 N HA -0.156 4.585 4.740 0.001 0.000 0.250 73 N C -1.120 174.390 175.510 -0.000 0.000 1.055 73 N CA -0.169 52.879 53.050 -0.004 0.000 0.699 73 N CB -0.630 37.855 38.487 -0.004 0.000 0.919 73 N HN 0.553 nan 8.380 nan 0.000 0.548 74 L N 0.888 122.112 121.223 0.002 0.000 2.525 74 L HA 0.083 4.424 4.340 0.001 0.000 0.278 74 L C 0.799 177.678 176.870 0.015 0.000 1.218 74 L CA 0.787 55.632 54.840 0.008 0.000 0.878 74 L CB 0.429 42.497 42.059 0.015 0.000 1.127 74 L HN 0.180 nan 8.230 nan 0.000 0.492 75 K N 2.555 122.962 120.400 0.011 0.000 2.267 75 K HA 0.358 4.679 4.320 0.001 0.000 0.246 75 K C 0.650 177.242 176.600 -0.013 0.000 0.954 75 K CA -1.054 55.234 56.287 0.002 0.000 0.824 75 K CB 2.188 34.689 32.500 0.000 0.000 1.167 75 K HN 0.337 nan 8.250 nan 0.000 0.431 76 I N 1.930 122.479 120.570 -0.036 0.000 2.208 76 I HA -0.266 3.905 4.170 0.001 0.000 0.245 76 I C 2.209 178.283 176.117 -0.072 0.000 1.097 76 I CA 1.846 63.098 61.300 -0.080 0.000 1.363 76 I CB -0.968 36.977 38.000 -0.091 0.000 1.051 76 I HN 0.801 nan 8.210 nan 0.000 0.413 77 E N 0.523 120.698 120.200 -0.043 0.000 2.338 77 E HA -0.215 4.135 4.350 0.001 0.000 0.197 77 E C 1.131 177.723 176.600 -0.014 0.000 1.007 77 E CA 1.080 57.461 56.400 -0.033 0.000 0.849 77 E CB -0.296 29.392 29.700 -0.022 0.000 0.774 77 E HN 0.395 nan 8.360 nan 0.000 0.506 78 D N 1.225 121.630 120.400 0.009 0.000 2.310 78 D HA -0.010 4.631 4.640 0.001 0.000 0.212 78 D C 0.184 176.536 176.300 0.086 0.000 0.965 78 D CA 0.466 54.503 54.000 0.063 0.000 0.879 78 D CB -0.034 40.812 40.800 0.077 0.000 0.921 78 D HN 0.022 nan 8.370 nan 0.000 0.510 79 S N 1.098 116.811 115.700 0.022 0.000 2.546 79 S HA 0.152 4.623 4.470 0.001 0.000 0.290 79 S C 0.040 174.625 174.600 -0.024 0.000 1.290 79 S CA 0.187 58.402 58.200 0.025 0.000 1.069 79 S CB 0.924 64.091 63.200 -0.056 0.000 0.846 79 S HN 0.157 nan 8.310 nan 0.000 0.495 80 D N 0.234 120.609 120.400 -0.040 0.000 2.692 80 D HA 0.305 4.946 4.640 0.001 0.000 0.290 80 D C -1.264 174.916 176.300 -0.199 0.000 1.281 80 D CA -0.392 53.453 54.000 -0.260 0.000 0.804 80 D CB 1.662 42.057 40.800 -0.675 0.000 1.331 80 D HN 0.361 nan 8.370 nan 0.000 0.432 81 T N 1.688 116.115 114.554 -0.210 0.000 2.749 81 T HA 0.501 4.852 4.350 0.001 0.000 0.287 81 T C -0.733 173.912 174.700 -0.092 0.000 0.970 81 T CA -0.159 61.913 62.100 -0.046 0.000 0.980 81 T CB 0.085 68.941 68.868 -0.020 0.000 0.924 81 T HN 0.123 nan 8.240 nan 0.000 0.456 82 Y N 1.949 122.336 120.300 0.145 0.000 2.409 82 Y HA 0.611 5.162 4.550 0.002 0.000 0.343 82 Y C 0.125 176.212 175.900 0.310 0.000 0.973 82 Y CA -1.245 56.996 58.100 0.234 0.000 1.064 82 Y CB 1.427 40.044 38.460 0.262 0.000 1.207 82 Y HN 0.490 nan 8.280 nan 0.000 0.452 83 I N 3.351 124.191 120.570 0.450 0.000 2.382 83 I HA 0.296 4.467 4.170 0.001 0.000 0.286 83 I C -0.852 175.306 176.117 0.069 0.000 1.002 83 I CA -0.669 60.770 61.300 0.232 0.000 1.135 83 I CB 1.223 39.293 38.000 0.116 0.000 1.288 83 I HN 0.603 nan 8.210 nan 0.000 0.448 84 c N 6.358 124.728 118.600 -0.383 0.000 2.295 84 c HA 0.463 5.033 4.570 0.001 0.000 0.331 84 c C 0.029 173.890 174.090 -0.381 0.000 1.280 84 c CA -0.261 55.540 56.329 -0.880 0.000 1.746 84 c CB 0.153 41.477 42.510 -1.976 0.000 2.328 84 c HN 0.793 nan 8.230 nan 0.000 0.521 85 E N 3.691 123.761 120.200 -0.217 0.000 2.129 85 E HA 0.551 4.902 4.350 0.001 0.000 0.268 85 E C -1.001 175.587 176.600 -0.019 0.000 0.900 85 E CA -0.271 56.078 56.400 -0.084 0.000 0.755 85 E CB 1.966 31.641 29.700 -0.043 0.000 1.117 85 E HN 0.616 nan 8.360 nan 0.000 0.410 86 V N 3.689 123.604 119.914 0.002 0.000 2.760 86 V HA 0.179 4.300 4.120 0.001 0.000 0.309 86 V C -0.612 175.506 176.094 0.040 0.000 1.077 86 V CA -0.457 61.884 62.300 0.069 0.000 0.910 86 V CB 1.529 33.465 31.823 0.189 0.000 1.008 86 V HN 0.928 nan 8.190 nan 0.000 0.424 87 E N 3.934 124.158 120.200 0.041 0.000 2.165 87 E HA -0.277 4.074 4.350 0.001 0.000 0.203 87 E C -0.075 176.530 176.600 0.008 0.000 1.335 87 E CA 1.022 57.437 56.400 0.025 0.000 0.708 87 E CB -1.862 27.863 29.700 0.041 0.000 1.105 87 E HN 0.874 nan 8.360 nan 0.000 0.346 88 D N -0.261 120.137 120.400 -0.002 0.000 2.751 88 D HA -0.195 4.446 4.640 0.001 0.000 0.233 88 D C -0.579 175.714 176.300 -0.012 0.000 1.149 88 D CA 1.709 55.703 54.000 -0.010 0.000 0.682 88 D CB -0.807 39.988 40.800 -0.009 0.000 1.068 88 D HN 0.725 nan 8.370 nan 0.000 0.429 89 Q N -0.317 119.474 119.800 -0.015 0.000 2.353 89 Q HA 0.436 4.776 4.340 0.001 0.000 0.268 89 Q C -0.036 175.945 176.000 -0.031 0.000 1.045 89 Q CA -0.897 54.894 55.803 -0.020 0.000 0.811 89 Q CB 2.195 30.920 28.738 -0.022 0.000 1.305 89 Q HN -0.160 nan 8.270 nan 0.000 0.447 90 K N 2.471 122.855 120.400 -0.026 0.000 2.235 90 K HA 0.405 4.726 4.320 0.001 0.000 0.266 90 K C -0.808 175.775 176.600 -0.030 0.000 0.980 90 K CA -0.305 55.964 56.287 -0.030 0.000 0.849 90 K CB 1.676 34.167 32.500 -0.015 0.000 1.098 90 K HN 0.597 nan 8.250 nan 0.000 0.445 91 E N 2.362 122.531 120.200 -0.051 0.000 2.222 91 E HA 0.191 4.542 4.350 0.001 0.000 0.267 91 E C -0.490 176.109 176.600 -0.002 0.000 0.884 91 E CA -0.789 55.589 56.400 -0.036 0.000 0.764 91 E CB 2.028 31.686 29.700 -0.071 0.000 1.169 91 E HN 0.461 nan 8.360 nan 0.000 0.413 92 E N 1.714 121.942 120.200 0.047 0.000 2.367 92 E HA 0.573 4.924 4.350 0.001 0.000 0.273 92 E C -1.511 175.170 176.600 0.135 0.000 0.903 92 E CA -0.960 55.503 56.400 0.105 0.000 0.764 92 E CB 2.263 32.010 29.700 0.079 0.000 1.252 92 E HN 0.272 nan 8.360 nan 0.000 0.446 93 V N 1.148 121.183 119.914 0.202 0.000 2.808 93 V HA 0.368 4.489 4.120 0.001 0.000 0.308 93 V C -1.575 174.639 176.094 0.200 0.000 1.099 93 V CA -0.559 61.856 62.300 0.192 0.000 0.920 93 V CB 2.089 34.047 31.823 0.224 0.000 1.014 93 V HN 0.784 nan 8.190 nan 0.000 0.425 94 Q N 4.375 124.264 119.800 0.148 0.000 2.278 94 Q HA 0.640 4.981 4.340 0.001 0.000 0.257 94 Q C -1.492 174.601 176.000 0.155 0.000 0.928 94 Q CA -0.168 55.716 55.803 0.136 0.000 0.932 94 Q CB 1.633 30.428 28.738 0.095 0.000 1.221 94 Q HN 0.763 nan 8.270 nan 0.000 0.434 95 L N 5.443 126.778 121.223 0.186 0.000 2.325 95 L HA 0.602 4.943 4.340 0.001 0.000 0.281 95 L C -1.853 175.102 176.870 0.141 0.000 1.004 95 L CA -0.357 54.592 54.840 0.181 0.000 0.823 95 L CB 1.301 43.510 42.059 0.249 0.000 1.236 95 L HN 0.759 nan 8.230 nan 0.000 0.415 96 L N 5.528 126.841 121.223 0.150 0.000 2.346 96 L HA 0.723 5.064 4.340 0.001 0.000 0.274 96 L C -0.927 175.995 176.870 0.087 0.000 1.007 96 L CA -1.061 53.844 54.840 0.110 0.000 0.818 96 L CB 2.178 44.404 42.059 0.278 0.000 1.284 96 L HN 0.277 nan 8.230 nan 0.000 0.424 97 V N 2.483 122.290 119.914 -0.178 0.000 2.448 97 V HA 0.485 4.606 4.120 0.001 0.000 0.295 97 V C -0.770 175.052 176.094 -0.453 0.000 1.025 97 V CA -0.422 61.811 62.300 -0.112 0.000 0.859 97 V CB 1.691 33.474 31.823 -0.065 0.000 0.988 97 V HN 0.387 nan 8.190 nan 0.000 0.431 98 F N 2.036 122.074 119.950 0.146 0.000 2.532 98 F HA 0.827 5.355 4.527 0.001 0.000 0.321 98 F C 0.700 176.579 175.800 0.132 0.000 1.089 98 F CA -0.503 57.581 58.000 0.139 0.000 0.926 98 F CB 2.405 41.519 39.000 0.190 0.000 1.168 98 F HN 0.577 nan 8.300 nan 0.000 0.459 99 G N 3.152 111.982 108.800 0.051 0.000 2.566 99 G HA2 0.700 4.661 3.960 0.001 0.000 0.311 99 G HA3 0.700 4.661 3.960 0.001 0.000 0.311 99 G C -1.706 172.933 174.900 -0.436 0.000 1.322 99 G CA -0.709 44.294 45.100 -0.161 0.000 0.969 99 G HN 0.544 nan 8.290 nan 0.000 0.490 100 L N 1.657 122.382 121.223 -0.829 0.000 2.317 100 L HA 0.742 5.083 4.340 0.001 0.000 0.281 100 L C 0.304 176.980 176.870 -0.323 0.000 1.024 100 L CA -0.765 53.716 54.840 -0.597 0.000 0.810 100 L CB 2.281 43.907 42.059 -0.722 0.000 1.240 100 L HN 0.715 nan 8.230 nan 0.000 0.427 101 T N -0.668 113.755 114.554 -0.219 0.000 2.916 101 T HA 0.759 5.110 4.350 0.001 0.000 0.305 101 T C -0.365 174.263 174.700 -0.121 0.000 1.119 101 T CA -0.809 61.206 62.100 -0.142 0.000 1.008 101 T CB 1.967 70.774 68.868 -0.102 0.000 1.129 101 T HN 0.632 nan 8.240 nan 0.000 0.480 102 A N 1.635 124.399 122.820 -0.094 0.000 2.313 102 A HA 0.429 4.750 4.320 0.001 0.000 0.261 102 A C 1.477 179.030 177.584 -0.052 0.000 1.090 102 A CA -0.335 51.658 52.037 -0.074 0.000 0.807 102 A CB -0.138 18.829 19.000 -0.054 0.000 1.055 102 A HN 1.073 nan 8.150 nan 0.000 0.492 103 N N -0.131 118.547 118.700 -0.037 0.000 2.166 103 N HA -0.118 4.623 4.740 0.001 0.000 0.186 103 N C 0.539 176.039 175.510 -0.018 0.000 1.019 103 N CA 1.330 54.365 53.050 -0.024 0.000 0.856 103 N CB -0.138 38.342 38.487 -0.011 0.000 0.993 103 N HN 0.686 nan 8.380 nan 0.000 0.426 104 S N -1.480 114.212 115.700 -0.013 0.000 2.638 104 S HA 0.253 4.724 4.470 0.001 0.000 0.274 104 S C -0.369 174.222 174.600 -0.015 0.000 1.157 104 S CA -0.849 57.345 58.200 -0.010 0.000 0.826 104 S CB 1.963 65.164 63.200 0.000 0.000 1.139 104 S HN -0.116 nan 8.310 nan 0.000 0.474 105 D N 0.826 121.215 120.400 -0.019 0.000 2.117 105 D HA 0.126 4.767 4.640 0.001 0.000 0.197 105 D C 0.767 177.033 176.300 -0.057 0.000 0.987 105 D CA 1.817 55.796 54.000 -0.035 0.000 0.829 105 D CB 0.024 40.801 40.800 -0.040 0.000 0.961 105 D HN 0.613 nan 8.370 nan 0.000 0.460 106 T N -3.123 111.397 114.554 -0.057 0.000 2.718 106 T HA 0.204 4.555 4.350 0.001 0.000 0.306 106 T C -1.357 173.340 174.700 -0.005 0.000 1.485 106 T CA -0.657 61.373 62.100 -0.117 0.000 0.997 106 T CB 0.462 69.130 68.868 -0.334 0.000 1.504 106 T HN 0.254 nan 8.240 nan 0.000 0.497 107 H N -0.027 119.059 119.070 0.026 0.000 2.713 107 H HA -0.125 4.431 4.556 0.001 0.000 0.311 107 H C -0.294 175.050 175.328 0.026 0.000 1.175 107 H CA 0.128 56.191 56.048 0.025 0.000 1.143 107 H CB -1.324 28.449 29.762 0.018 0.000 1.434 107 H HN 0.246 nan 8.280 nan 0.000 0.418 108 L N 1.468 122.771 121.223 0.134 0.000 2.305 108 L HA 0.361 4.702 4.340 0.001 0.000 0.281 108 L C 0.597 177.514 176.870 0.080 0.000 1.085 108 L CA -0.154 54.743 54.840 0.093 0.000 0.813 108 L CB 0.916 43.021 42.059 0.077 0.000 1.157 108 L HN 0.147 nan 8.230 nan 0.000 0.436 109 L N 2.545 123.804 121.223 0.059 0.000 2.313 109 L HA 0.398 4.739 4.340 0.001 0.000 0.268 109 L C 0.136 177.026 176.870 0.033 0.000 1.010 109 L CA -0.861 54.002 54.840 0.039 0.000 0.814 109 L CB 1.547 43.622 42.059 0.026 0.000 1.304 109 L HN 0.566 nan 8.230 nan 0.000 0.441 110 Q N 0.273 120.086 119.800 0.023 0.000 2.349 110 Q HA 0.180 4.521 4.340 0.001 0.000 0.287 110 Q C 0.900 176.911 176.000 0.018 0.000 1.044 110 Q CA 1.063 56.878 55.803 0.019 0.000 0.918 110 Q CB 0.454 29.198 28.738 0.011 0.000 1.242 110 Q HN 0.915 nan 8.270 nan 0.000 0.405 111 G N 1.583 110.395 108.800 0.020 0.000 2.225 111 G HA2 -0.285 3.676 3.960 0.001 0.000 0.254 111 G HA3 -0.285 3.676 3.960 0.001 0.000 0.254 111 G C 0.097 175.010 174.900 0.023 0.000 0.988 111 G CA -0.036 45.075 45.100 0.019 0.000 0.625 111 G HN 0.562 nan 8.290 nan 0.000 0.527 112 Q N 0.602 120.419 119.800 0.028 0.000 2.382 112 Q HA 0.573 4.914 4.340 0.001 0.000 0.229 112 Q C 0.423 176.446 176.000 0.038 0.000 1.006 112 Q CA 0.428 56.249 55.803 0.031 0.000 0.916 112 Q CB 1.236 29.995 28.738 0.035 0.000 1.235 112 Q HN 0.662 nan 8.270 nan 0.000 0.512 113 S N 0.496 116.219 115.700 0.038 0.000 2.542 113 S HA 0.614 5.084 4.470 0.001 0.000 0.293 113 S C -1.184 173.444 174.600 0.047 0.000 1.089 113 S CA -0.958 57.269 58.200 0.045 0.000 0.961 113 S CB 1.299 64.519 63.200 0.034 0.000 1.062 113 S HN 0.435 nan 8.310 nan 0.000 0.483 114 L N 2.184 123.444 121.223 0.062 0.000 2.272 114 L HA 0.661 5.002 4.340 0.001 0.000 0.289 114 L C -0.606 176.276 176.870 0.019 0.000 1.032 114 L CA 0.384 55.256 54.840 0.053 0.000 0.810 114 L CB 1.225 43.347 42.059 0.105 0.000 1.205 114 L HN 0.924 nan 8.230 nan 0.000 0.422 115 T N 6.332 120.881 114.554 -0.009 0.000 2.812 115 T HA 0.594 4.945 4.350 0.001 0.000 0.282 115 T C -0.421 174.239 174.700 -0.066 0.000 0.990 115 T CA -0.366 61.716 62.100 -0.031 0.000 0.960 115 T CB 1.008 69.863 68.868 -0.021 0.000 0.948 115 T HN 0.420 nan 8.240 nan 0.000 0.438 116 L N 3.458 124.624 121.223 -0.094 0.000 2.329 116 L HA 0.731 5.071 4.340 0.001 0.000 0.279 116 L C 0.562 177.367 176.870 -0.109 0.000 1.014 116 L CA -0.856 53.904 54.840 -0.134 0.000 0.814 116 L CB 1.860 43.804 42.059 -0.192 0.000 1.257 116 L HN 0.731 nan 8.230 nan 0.000 0.424 117 T N 0.364 114.849 114.554 -0.115 0.000 2.893 117 T HA 0.689 5.040 4.350 0.001 0.000 0.291 117 T C -0.974 173.658 174.700 -0.115 0.000 1.028 117 T CA -0.756 61.290 62.100 -0.090 0.000 0.995 117 T CB 2.208 71.035 68.868 -0.068 0.000 1.051 117 T HN 0.312 nan 8.240 nan 0.000 0.470 118 L N 2.205 123.381 121.223 -0.079 0.000 2.333 118 L HA 0.577 4.917 4.340 0.001 0.000 0.280 118 L C -0.310 176.552 176.870 -0.015 0.000 1.004 118 L CA -0.530 54.271 54.840 -0.065 0.000 0.820 118 L CB 1.486 43.529 42.059 -0.026 0.000 1.247 118 L HN 0.911 nan 8.230 nan 0.000 0.416 119 E N 2.934 123.122 120.200 -0.020 0.000 2.166 119 E HA 0.569 4.920 4.350 0.001 0.000 0.275 119 E C -1.158 175.441 176.600 -0.002 0.000 0.941 119 E CA -0.688 55.698 56.400 -0.022 0.000 0.784 119 E CB 1.790 31.457 29.700 -0.054 0.000 1.115 119 E HN 0.452 nan 8.360 nan 0.000 0.399 120 S N 3.388 119.077 115.700 -0.019 0.000 2.532 120 S HA 0.523 4.994 4.470 0.001 0.000 0.301 120 S C -2.414 172.049 174.600 -0.229 0.000 1.083 120 S CA -1.679 56.453 58.200 -0.112 0.000 1.025 120 S CB 1.319 64.647 63.200 0.214 0.000 1.056 120 S HN 0.598 nan 8.310 nan 0.000 0.494 121 P HA 0.283 nan 4.420 nan 0.000 0.272 121 P C -2.714 174.514 177.300 -0.120 0.000 1.230 121 P CA -1.200 61.750 63.100 -0.250 0.000 0.788 121 P CB -0.532 30.976 31.700 -0.320 0.000 0.949 122 P HA -0.106 nan 4.420 nan 0.000 0.259 122 P C 0.924 178.210 177.300 -0.024 0.000 1.155 122 P CA 1.363 64.438 63.100 -0.042 0.000 0.759 122 P CB -0.610 31.066 31.700 -0.039 0.000 0.753 123 G N 1.808 110.606 108.800 -0.004 0.000 2.176 123 G HA2 -0.188 3.773 3.960 0.001 0.000 0.252 123 G HA3 -0.188 3.773 3.960 0.001 0.000 0.252 123 G C -0.015 174.908 174.900 0.039 0.000 1.024 123 G CA 0.102 45.211 45.100 0.014 0.000 0.755 123 G HN 0.674 nan 8.290 nan 0.000 0.507 124 S N -0.812 114.927 115.700 0.065 0.000 2.548 124 S HA 0.713 5.183 4.470 0.001 0.000 0.286 124 S C 0.205 174.892 174.600 0.145 0.000 1.098 124 S CA -0.376 57.900 58.200 0.128 0.000 0.930 124 S CB 1.915 65.248 63.200 0.221 0.000 1.070 124 S HN 0.493 nan 8.310 nan 0.000 0.480 125 S N 3.628 119.401 115.700 0.121 0.000 2.531 125 S HA 0.430 4.901 4.470 0.001 0.000 0.279 125 S C -2.497 172.149 174.600 0.076 0.000 1.305 125 S CA -0.388 57.859 58.200 0.080 0.000 1.058 125 S CB 0.087 63.312 63.200 0.042 0.000 0.899 125 S HN 0.403 nan 8.310 nan 0.000 0.493 126 P HA 0.402 nan 4.420 nan 0.000 0.308 126 P C -1.591 175.703 177.300 -0.010 0.000 1.592 126 P CA -0.699 62.414 63.100 0.023 0.000 1.233 126 P CB 1.709 33.475 31.700 0.110 0.000 1.160 127 S N 1.586 117.259 115.700 -0.044 0.000 2.521 127 S HA 0.780 5.251 4.470 0.001 0.000 0.295 127 S C -0.622 173.953 174.600 -0.042 0.000 1.098 127 S CA -0.880 57.301 58.200 -0.032 0.000 0.999 127 S CB 1.280 64.463 63.200 -0.028 0.000 1.034 127 S HN 0.090 nan 8.310 nan 0.000 0.483 128 V N 2.864 122.761 119.914 -0.028 0.000 2.487 128 V HA 0.547 4.668 4.120 0.001 0.000 0.298 128 V C -0.379 175.706 176.094 -0.014 0.000 1.028 128 V CA -0.525 61.759 62.300 -0.027 0.000 0.860 128 V CB 1.501 33.300 31.823 -0.039 0.000 0.991 128 V HN 0.994 nan 8.190 nan 0.000 0.427 129 Q N 3.121 122.918 119.800 -0.005 0.000 2.331 129 Q HA 0.579 4.920 4.340 0.001 0.000 0.267 129 Q C -1.581 174.432 176.000 0.022 0.000 1.006 129 Q CA -0.337 55.474 55.803 0.013 0.000 0.818 129 Q CB 1.959 30.708 28.738 0.019 0.000 1.276 129 Q HN 0.790 nan 8.270 nan 0.000 0.450 130 c N 4.123 122.748 118.600 0.043 0.000 2.396 130 c HA 0.577 5.147 4.570 0.001 0.000 0.321 130 c C -0.686 173.521 174.090 0.194 0.000 1.233 130 c CA -0.504 55.865 56.329 0.066 0.000 1.440 130 c CB 1.089 43.559 42.510 -0.067 0.000 2.110 130 c HN 0.896 nan 8.230 nan 0.000 0.473 131 R N 3.057 123.692 120.500 0.226 0.000 2.294 131 R HA 0.455 4.796 4.340 0.001 0.000 0.319 131 R C 0.350 176.886 176.300 0.393 0.000 0.984 131 R CA -0.054 56.186 56.100 0.233 0.000 0.861 131 R CB 1.564 31.946 30.300 0.136 0.000 1.104 131 R HN 0.897 nan 8.270 nan 0.000 0.451 132 S N 2.781 118.649 115.700 0.282 0.000 2.600 132 S HA 0.130 4.601 4.470 0.001 0.000 0.265 132 S C -1.733 172.781 174.600 -0.144 0.000 1.325 132 S CA -1.150 56.998 58.200 -0.085 0.000 1.002 132 S CB 0.962 63.839 63.200 -0.539 0.000 0.921 132 S HN 0.339 nan 8.310 nan 0.000 0.554 133 P HA -0.124 nan 4.420 nan 0.000 0.216 133 P C 1.392 178.606 177.300 -0.144 0.000 1.150 133 P CA 1.280 64.279 63.100 -0.167 0.000 0.843 133 P CB 0.018 31.567 31.700 -0.252 0.000 0.787 134 R N -1.679 118.682 120.500 -0.231 0.000 2.091 134 R HA -0.015 4.326 4.340 0.001 0.000 0.238 134 R C 1.849 178.095 176.300 -0.090 0.000 1.136 134 R CA 1.518 57.521 56.100 -0.162 0.000 0.959 134 R CB -0.935 29.238 30.300 -0.211 0.000 0.856 134 R HN 0.272 nan 8.270 nan 0.000 0.437 135 G N 0.801 109.558 108.800 -0.072 0.000 2.176 135 G HA2 -0.324 3.637 3.960 0.001 0.000 0.232 135 G HA3 -0.324 3.637 3.960 0.001 0.000 0.232 135 G C 0.044 174.946 174.900 0.003 0.000 0.986 135 G CA 0.120 45.215 45.100 -0.008 0.000 0.643 135 G HN 0.328 nan 8.290 nan 0.000 0.522 136 K N 1.039 121.424 120.400 -0.024 0.000 2.447 136 K HA 0.153 4.474 4.320 0.001 0.000 0.281 136 K C -0.002 176.630 176.600 0.054 0.000 1.031 136 K CA -0.198 56.090 56.287 0.002 0.000 1.019 136 K CB 0.117 32.606 32.500 -0.019 0.000 0.918 136 K HN 0.264 nan 8.250 nan 0.000 0.476 137 N N 5.624 124.361 118.700 0.062 0.000 2.425 137 N HA 0.219 4.960 4.740 0.001 0.000 0.268 137 N C -1.159 174.406 175.510 0.093 0.000 0.991 137 N CA -0.388 52.717 53.050 0.092 0.000 0.931 137 N CB 0.617 39.143 38.487 0.066 0.000 1.130 137 N HN 0.485 nan 8.380 nan 0.000 0.493 138 I N 2.766 123.414 120.570 0.130 0.000 2.389 138 I HA 0.174 4.344 4.170 0.001 0.000 0.288 138 I C -0.009 176.150 176.117 0.071 0.000 0.999 138 I CA -0.584 60.776 61.300 0.101 0.000 1.129 138 I CB 1.977 40.049 38.000 0.119 0.000 1.288 138 I HN 0.301 nan 8.210 nan 0.000 0.444 139 Q N 4.690 124.516 119.800 0.044 0.000 2.673 139 Q HA 0.231 4.572 4.340 0.001 0.000 0.224 139 Q C 1.280 177.288 176.000 0.014 0.000 1.226 139 Q CA -0.306 55.512 55.803 0.024 0.000 1.019 139 Q CB 1.446 30.197 28.738 0.022 0.000 1.312 139 Q HN 0.977 nan 8.270 nan 0.000 0.566 140 G N 1.391 110.194 108.800 0.005 0.000 2.422 140 G HA2 -0.056 3.905 3.960 0.001 0.000 0.218 140 G HA3 -0.056 3.905 3.960 0.001 0.000 0.218 140 G C 0.872 175.768 174.900 -0.007 0.000 1.146 140 G CA 0.626 45.723 45.100 -0.005 0.000 0.769 140 G HN 0.845 nan 8.290 nan 0.000 0.547 141 G N 0.763 109.557 108.800 -0.010 0.000 2.559 141 G HA2 -0.401 3.560 3.960 0.001 0.000 0.282 141 G HA3 -0.401 3.560 3.960 0.001 0.000 0.282 141 G C 1.344 176.235 174.900 -0.014 0.000 1.177 141 G CA 1.579 46.673 45.100 -0.010 0.000 0.960 141 G HN 0.986 nan 8.290 nan 0.000 0.540 142 K N 0.415 120.810 120.400 -0.007 0.000 2.057 142 K HA 0.124 4.445 4.320 0.001 0.000 0.207 142 K C 1.238 177.827 176.600 -0.019 0.000 1.049 142 K CA 2.243 58.527 56.287 -0.005 0.000 0.931 142 K CB -0.415 32.086 32.500 0.003 0.000 0.714 142 K HN 1.358 nan 8.250 nan 0.000 0.440 143 T N -1.477 113.063 114.554 -0.024 0.000 2.903 143 T HA 0.481 4.832 4.350 0.001 0.000 0.299 143 T C -1.168 173.509 174.700 -0.038 0.000 1.093 143 T CA -1.158 60.919 62.100 -0.039 0.000 1.002 143 T CB 2.051 70.900 68.868 -0.032 0.000 1.127 143 T HN 0.105 nan 8.240 nan 0.000 0.488 144 L N 1.730 122.920 121.223 -0.055 0.000 2.341 144 L HA 0.743 5.084 4.340 0.001 0.000 0.278 144 L C -1.066 175.787 176.870 -0.028 0.000 1.005 144 L CA -0.349 54.466 54.840 -0.042 0.000 0.818 144 L CB 1.686 43.705 42.059 -0.066 0.000 1.259 144 L HN 0.967 nan 8.230 nan 0.000 0.418 145 S N 3.501 119.203 115.700 0.004 0.000 2.521 145 S HA 0.672 5.143 4.470 0.001 0.000 0.295 145 S C -0.715 173.916 174.600 0.052 0.000 1.098 145 S CA -0.455 57.757 58.200 0.020 0.000 0.999 145 S CB 2.337 65.546 63.200 0.015 0.000 1.034 145 S HN 0.407 nan 8.310 nan 0.000 0.483 146 V N 3.364 123.324 119.914 0.077 0.000 2.357 146 V HA 0.248 4.369 4.120 0.001 0.000 0.284 146 V C 1.322 177.455 176.094 0.065 0.000 1.018 146 V CA -0.409 61.948 62.300 0.096 0.000 0.841 146 V CB 1.248 33.167 31.823 0.160 0.000 0.991 146 V HN 1.089 nan 8.190 nan 0.000 0.437 147 S N 3.614 119.343 115.700 0.047 0.000 2.382 147 S HA -0.132 4.339 4.470 0.001 0.000 0.228 147 S C 0.635 175.255 174.600 0.035 0.000 1.027 147 S CA 0.792 59.013 58.200 0.035 0.000 0.991 147 S CB -0.195 63.021 63.200 0.027 0.000 0.823 147 S HN 0.907 nan 8.310 nan 0.000 0.469 148 Q N 0.016 119.837 119.800 0.036 0.000 2.305 148 Q HA 0.669 5.010 4.340 0.001 0.000 0.271 148 Q C -1.235 174.787 176.000 0.036 0.000 1.046 148 Q CA -0.874 54.948 55.803 0.032 0.000 0.798 148 Q CB 1.419 30.170 28.738 0.022 0.000 1.286 148 Q HN 0.284 nan 8.270 nan 0.000 0.435 149 L N 1.581 122.827 121.223 0.038 0.000 2.439 149 L HA 0.440 4.781 4.340 0.001 0.000 0.261 149 L C 0.205 177.085 176.870 0.015 0.000 1.153 149 L CA -0.163 54.700 54.840 0.038 0.000 0.808 149 L CB 0.911 43.004 42.059 0.056 0.000 1.126 149 L HN 0.749 nan 8.230 nan 0.000 0.460 150 E N 0.352 120.553 120.200 0.001 0.000 2.416 150 E HA 0.262 4.613 4.350 0.001 0.000 0.273 150 E C 0.404 176.986 176.600 -0.030 0.000 0.935 150 E CA -0.800 55.587 56.400 -0.021 0.000 0.784 150 E CB 2.099 31.774 29.700 -0.041 0.000 1.301 150 E HN 0.433 nan 8.360 nan 0.000 0.454 151 L N 0.823 122.027 121.223 -0.031 0.000 2.046 151 L HA -0.247 4.094 4.340 0.001 0.000 0.208 151 L C 2.360 179.195 176.870 -0.058 0.000 1.077 151 L CA 1.549 56.369 54.840 -0.034 0.000 0.747 151 L CB -0.337 41.705 42.059 -0.028 0.000 0.896 151 L HN 0.563 nan 8.230 nan 0.000 0.432 152 Q N -0.274 119.479 119.800 -0.079 0.000 2.124 152 Q HA -0.221 4.120 4.340 0.001 0.000 0.202 152 Q C 1.675 177.568 176.000 -0.178 0.000 0.977 152 Q CA 1.543 57.278 55.803 -0.113 0.000 0.850 152 Q CB -0.111 28.555 28.738 -0.118 0.000 0.901 152 Q HN 0.479 nan 8.270 nan 0.000 0.429 153 D N 0.645 120.928 120.400 -0.197 0.000 2.264 153 D HA -0.058 4.583 4.640 0.001 0.000 0.208 153 D C 0.781 176.947 176.300 -0.225 0.000 0.966 153 D CA 0.566 54.382 54.000 -0.307 0.000 0.864 153 D CB -0.120 40.576 40.800 -0.174 0.000 0.933 153 D HN 0.184 nan 8.370 nan 0.000 0.499 154 S N -0.408 115.232 115.700 -0.099 0.000 2.593 154 S HA 0.483 4.954 4.470 0.001 0.000 0.269 154 S C 0.798 175.377 174.600 -0.036 0.000 1.334 154 S CA 0.128 58.313 58.200 -0.024 0.000 1.015 154 S CB 1.617 64.821 63.200 0.008 0.000 0.912 154 S HN 0.421 nan 8.310 nan 0.000 0.541 155 G N 0.378 109.198 108.800 0.033 0.000 2.498 155 G HA2 0.094 4.055 3.960 0.001 0.000 0.651 155 G HA3 0.094 4.055 3.960 0.001 0.000 0.651 155 G C -0.632 174.346 174.900 0.130 0.000 1.284 155 G CA -0.512 44.614 45.100 0.044 0.000 0.950 155 G HN 1.095 nan 8.290 nan 0.000 0.511 156 T N 2.109 116.747 114.554 0.140 0.000 2.767 156 T HA 0.647 4.997 4.350 0.001 0.000 0.288 156 T C -0.025 174.861 174.700 0.308 0.000 0.963 156 T CA 0.225 62.460 62.100 0.225 0.000 1.019 156 T CB 0.584 69.534 68.868 0.137 0.000 0.923 156 T HN 0.979 nan 8.240 nan 0.000 0.468 157 W N 1.152 122.466 121.300 0.024 0.000 2.962 157 W HA 0.699 5.360 4.660 0.001 0.000 0.341 157 W C -1.366 175.174 176.519 0.035 0.000 1.155 157 W CA -1.370 55.990 57.345 0.025 0.000 1.165 157 W CB 0.343 29.815 29.460 0.020 0.000 1.435 157 W HN 0.351 nan 8.180 nan 0.000 0.546 158 T N 2.167 116.872 114.554 0.250 0.000 2.807 158 T HA 0.463 4.814 4.350 0.001 0.000 0.279 158 T C -0.635 174.099 174.700 0.057 0.000 0.993 158 T CA -0.075 62.088 62.100 0.105 0.000 0.970 158 T CB 1.176 70.104 68.868 0.101 0.000 0.950 158 T HN 0.457 nan 8.240 nan 0.000 0.441 159 c N 2.572 121.189 118.600 0.029 0.000 2.435 159 c HA 0.808 5.379 4.570 0.001 0.000 0.333 159 c C 0.618 174.759 174.090 0.084 0.000 1.202 159 c CA -0.668 55.677 56.329 0.028 0.000 1.830 159 c CB 1.224 43.721 42.510 -0.021 0.000 2.326 159 c HN 0.859 nan 8.230 nan 0.000 0.507 160 T N 1.936 116.521 114.554 0.051 0.000 2.824 160 T HA 0.558 4.909 4.350 0.001 0.000 0.282 160 T C -0.634 174.074 174.700 0.012 0.000 0.993 160 T CA -0.288 61.831 62.100 0.032 0.000 0.967 160 T CB 1.297 70.171 68.868 0.009 0.000 0.960 160 T HN 0.437 nan 8.240 nan 0.000 0.441 161 V N 4.394 124.304 119.914 -0.006 0.000 2.448 161 V HA 0.540 4.661 4.120 0.001 0.000 0.295 161 V C -0.414 175.585 176.094 -0.159 0.000 1.025 161 V CA -0.881 61.362 62.300 -0.095 0.000 0.859 161 V CB 1.772 33.521 31.823 -0.123 0.000 0.988 161 V HN 0.756 nan 8.190 nan 0.000 0.431 162 L N 5.007 126.136 121.223 -0.156 0.000 2.305 162 L HA 0.671 5.011 4.340 0.001 0.000 0.284 162 L C -0.788 175.995 176.870 -0.146 0.000 1.013 162 L CA -0.011 54.751 54.840 -0.132 0.000 0.819 162 L CB 1.211 43.228 42.059 -0.071 0.000 1.227 162 L HN 0.578 nan 8.230 nan 0.000 0.417 163 Q N 3.803 123.523 119.800 -0.134 0.000 2.359 163 Q HA 0.333 4.674 4.340 0.001 0.000 0.274 163 Q C -0.583 175.405 176.000 -0.019 0.000 1.074 163 Q CA -0.694 55.066 55.803 -0.072 0.000 0.810 163 Q CB 2.104 30.801 28.738 -0.067 0.000 1.342 163 Q HN 0.735 nan 8.270 nan 0.000 0.427 164 N N 2.036 120.739 118.700 0.006 0.000 2.716 164 N HA -0.183 4.558 4.740 0.001 0.000 0.250 164 N C -0.651 174.863 175.510 0.007 0.000 1.033 164 N CA 0.979 54.040 53.050 0.018 0.000 0.727 164 N CB -0.522 37.988 38.487 0.038 0.000 0.950 164 N HN 0.627 nan 8.380 nan 0.000 0.541 165 Q N -3.293 116.504 119.800 -0.004 0.000 2.457 165 Q HA -0.224 4.117 4.340 0.001 0.000 0.283 165 Q C -0.485 175.508 176.000 -0.012 0.000 1.234 165 Q CA 1.389 57.186 55.803 -0.009 0.000 0.877 165 Q CB -0.781 27.956 28.738 -0.002 0.000 1.250 165 Q HN 0.508 nan 8.270 nan 0.000 0.481 166 K N 0.406 120.794 120.400 -0.020 0.000 2.375 166 K HA 0.563 4.884 4.320 0.001 0.000 0.249 166 K C 0.130 176.702 176.600 -0.046 0.000 0.942 166 K CA -0.599 55.674 56.287 -0.024 0.000 0.806 166 K CB 1.828 34.322 32.500 -0.012 0.000 1.227 166 K HN -0.022 nan 8.250 nan 0.000 0.430 167 K N 0.749 121.122 120.400 -0.045 0.000 2.259 167 K HA 0.564 4.885 4.320 0.001 0.000 0.252 167 K C -1.108 175.451 176.600 -0.069 0.000 0.936 167 K CA -0.928 55.324 56.287 -0.058 0.000 0.810 167 K CB 2.580 35.056 32.500 -0.041 0.000 1.143 167 K HN 0.216 nan 8.250 nan 0.000 0.427 168 V N 1.766 121.627 119.914 -0.088 0.000 2.656 168 V HA 0.270 4.391 4.120 0.001 0.000 0.307 168 V C -1.266 174.730 176.094 -0.162 0.000 1.051 168 V CA -0.601 61.616 62.300 -0.138 0.000 0.893 168 V CB 1.882 33.612 31.823 -0.156 0.000 0.999 168 V HN 0.842 nan 8.190 nan 0.000 0.426 169 E N 4.899 124.964 120.200 -0.224 0.000 2.134 169 E HA 0.485 4.836 4.350 0.001 0.000 0.278 169 E C -1.794 174.626 176.600 -0.300 0.000 0.959 169 E CA -0.431 55.868 56.400 -0.168 0.000 0.783 169 E CB 1.032 30.674 29.700 -0.097 0.000 1.095 169 E HN 0.561 nan 8.360 nan 0.000 0.399 170 F N 3.476 123.410 119.950 -0.026 0.000 2.532 170 F HA 0.384 4.912 4.527 0.001 0.000 0.321 170 F C -0.064 175.712 175.800 -0.041 0.000 1.089 170 F CA -0.814 57.168 58.000 -0.029 0.000 0.926 170 F CB 1.753 40.729 39.000 -0.039 0.000 1.168 170 F HN 0.314 nan 8.300 nan 0.000 0.459 171 K N 3.222 123.708 120.400 0.144 0.000 2.422 171 K HA 0.755 5.076 4.320 0.001 0.000 0.251 171 K C -1.812 174.825 176.600 0.062 0.000 0.933 171 K CA -0.781 55.554 56.287 0.080 0.000 0.798 171 K CB 2.408 34.950 32.500 0.069 0.000 1.238 171 K HN 0.398 nan 8.250 nan 0.000 0.428 172 I N 2.505 123.079 120.570 0.007 0.000 2.406 172 I HA 0.227 4.398 4.170 0.001 0.000 0.290 172 I C -0.671 175.492 176.117 0.076 0.000 0.999 172 I CA -0.632 60.662 61.300 -0.011 0.000 1.124 172 I CB 1.605 39.522 38.000 -0.139 0.000 1.289 172 I HN 0.726 nan 8.210 nan 0.000 0.441 173 D N 6.799 127.248 120.400 0.080 0.000 2.304 173 D HA 0.440 5.081 4.640 0.001 0.000 0.250 173 D C -0.002 176.378 176.300 0.132 0.000 1.107 173 D CA 0.199 54.265 54.000 0.110 0.000 0.885 173 D CB 1.848 42.688 40.800 0.067 0.000 1.192 173 D HN 0.291 nan 8.370 nan 0.000 0.436 174 I N 1.760 122.438 120.570 0.180 0.000 2.436 174 I HA 0.213 4.384 4.170 0.001 0.000 0.289 174 I C -0.460 175.728 176.117 0.118 0.000 1.010 174 I CA -0.942 60.462 61.300 0.173 0.000 1.098 174 I CB 2.046 40.216 38.000 0.284 0.000 1.266 174 I HN -0.089 nan 8.210 nan 0.000 0.434 175 V N 7.252 127.233 119.914 0.112 0.000 2.384 175 V HA 0.479 4.599 4.120 0.001 0.000 0.287 175 V C 0.128 176.290 176.094 0.112 0.000 1.020 175 V CA -0.503 61.867 62.300 0.117 0.000 0.850 175 V CB 1.735 33.657 31.823 0.165 0.000 0.987 175 V HN 0.439 nan 8.190 nan 0.000 0.436 176 V N 0.000 119.962 119.914 0.081 0.000 2.409 176 V HA 0.000 4.121 4.120 0.001 0.000 0.244 176 V CA 0.000 62.336 62.300 0.061 0.000 1.235 176 V CB 0.000 31.846 31.823 0.038 0.000 1.184 176 V HN 0.000 nan 8.190 nan 0.000 0.556