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 3ag2_1_C DATA FIRST_RESID 3 DATA SEQUENCE HQTHAYHMVN PSPWPLTGAL SALLMTSGLT MWFHFNSMTL LMIGLTTNML DATA SEQUENCE TMYQWWRDVI RESTFQGHHT PAVQKGLRYG MILFIISEVL FFTGFFWAFY DATA SEQUENCE HSSLAPTPEL GGCWPPTGIH PLNPLEVPLL NTSVLLASGV SITWAHHSLM DATA SEQUENCE EGDRKHMLQA LFITITLGVY FTLLQASEYY EAPFTISDGV YGSTFFVATG DATA SEQUENCE FHGLHVIIGS TFLIVCFFRQ LKFHFTSNHH FGFEAAAWYW HFVDVVWLFL DATA SEQUENCE YVSIYWWGS 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.308 175.328 -0.033 0.000 0.993 3 H CA 0.000 56.043 56.048 -0.009 0.000 1.023 3 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 4 Q N 2.338 121.780 119.800 -0.598 0.000 2.259 4 Q HA 0.375 4.715 4.340 -0.000 0.000 0.246 4 Q C -0.185 175.363 176.000 -0.753 0.000 0.920 4 Q CA -0.271 55.191 55.803 -0.569 0.000 0.895 4 Q CB 1.673 30.046 28.738 -0.610 0.000 1.220 4 Q HN 0.604 nan 8.270 nan 0.000 0.439 5 T N -1.613 112.666 114.554 -0.458 0.000 3.331 5 T HA 0.233 4.583 4.350 -0.000 0.000 0.282 5 T C -0.558 174.039 174.700 -0.171 0.000 1.010 5 T CA -0.444 61.473 62.100 -0.304 0.000 0.928 5 T CB -0.583 68.196 68.868 -0.148 0.000 1.154 5 T HN 0.809 nan 8.240 nan 0.000 0.516 6 H N -1.059 117.986 119.070 -0.042 0.000 2.630 6 H HA 0.837 5.393 4.556 -0.000 0.000 0.343 6 H C 0.922 176.200 175.328 -0.083 0.000 1.232 6 H CA -0.955 55.084 56.048 -0.014 0.000 1.294 6 H CB 1.041 30.883 29.762 0.133 0.000 1.746 6 H HN 0.023 nan 8.280 nan 0.000 0.593 7 A N 0.174 122.966 122.820 -0.048 0.000 2.337 7 A HA 0.176 4.496 4.320 -0.000 0.000 0.227 7 A C -0.613 176.896 177.584 -0.125 0.000 1.259 7 A CA -0.314 51.626 52.037 -0.162 0.000 0.870 7 A CB -1.009 17.826 19.000 -0.276 0.000 0.927 7 A HN 0.508 nan 8.150 nan 0.000 0.497 8 Y N -0.757 119.841 120.300 0.497 0.000 2.326 8 Y HA 0.342 4.892 4.550 -0.000 0.000 0.324 8 Y C 0.769 176.887 175.900 0.363 0.000 1.291 8 Y CA -0.616 57.656 58.100 0.286 0.000 1.348 8 Y CB 0.419 38.895 38.460 0.027 0.000 1.294 8 Y HN 0.347 nan 8.280 nan 0.000 0.525 9 H N 3.347 122.613 119.070 0.327 0.000 2.556 9 H HA 0.320 4.876 4.556 -0.000 0.000 0.310 9 H C -0.976 174.421 175.328 0.115 0.000 1.057 9 H CA -1.036 55.129 56.048 0.195 0.000 1.264 9 H CB 0.556 30.409 29.762 0.153 0.000 1.404 9 H HN 0.436 nan 8.280 nan 0.000 0.462 10 M N 6.179 125.885 119.600 0.177 0.000 2.084 10 M HA 0.135 4.615 4.480 -0.000 0.000 0.351 10 M C -0.437 175.717 176.300 -0.243 0.000 1.240 10 M CA -0.609 54.678 55.300 -0.022 0.000 1.083 10 M CB 0.986 33.632 32.600 0.078 0.000 1.593 10 M HN 0.294 nan 8.290 nan 0.000 0.463 11 V N 4.411 124.099 119.914 -0.376 0.000 2.686 11 V HA 0.226 4.346 4.120 -0.000 0.000 0.295 11 V C 0.738 176.702 176.094 -0.217 0.000 1.057 11 V CA -0.855 61.178 62.300 -0.445 0.000 1.012 11 V CB 1.069 32.643 31.823 -0.415 0.000 1.006 11 V HN 0.782 nan 8.190 nan 0.000 0.477 12 N N 3.537 122.142 118.700 -0.158 0.000 2.479 12 N HA 0.220 4.960 4.740 -0.000 0.000 0.257 12 N C -2.497 172.913 175.510 -0.166 0.000 1.232 12 N CA -1.048 51.931 53.050 -0.118 0.000 0.920 12 N CB 0.369 38.808 38.487 -0.079 0.000 1.105 12 N HN 0.497 nan 8.380 nan 0.000 0.444 13 P HA -0.011 nan 4.420 nan 0.000 0.265 13 P C -0.900 176.238 177.300 -0.271 0.000 1.193 13 P CA 0.297 63.283 63.100 -0.190 0.000 0.765 13 P CB 0.734 32.344 31.700 -0.150 0.000 0.823 14 S N 2.596 118.084 115.700 -0.354 0.000 2.548 14 S HA 0.583 5.053 4.470 -0.000 0.000 0.286 14 S C -1.946 172.296 174.600 -0.596 0.000 1.098 14 S CA -1.465 56.404 58.200 -0.552 0.000 0.930 14 S CB 1.129 63.969 63.200 -0.599 0.000 1.070 14 S HN 0.266 nan 8.310 nan 0.000 0.480 15 P HA 0.190 nan 4.420 nan 0.000 0.245 15 P C 0.609 177.647 177.300 -0.436 0.000 1.206 15 P CA 0.190 62.907 63.100 -0.640 0.000 0.781 15 P CB -0.046 31.207 31.700 -0.745 0.000 0.994 16 W N 1.004 122.137 121.300 -0.279 0.000 2.409 16 W HA 0.021 4.681 4.660 -0.000 0.000 0.299 16 W C -0.577 175.842 176.519 -0.166 0.000 1.203 16 W CA 0.053 57.254 57.345 -0.239 0.000 1.298 16 W CB -2.159 27.100 29.460 -0.336 0.000 1.127 16 W HN 0.092 nan 8.180 nan 0.000 0.528 17 P HA -0.239 nan 4.420 nan 0.000 0.216 17 P C 1.725 179.080 177.300 0.093 0.000 1.153 17 P CA 1.459 64.581 63.100 0.037 0.000 0.858 17 P CB -0.219 31.420 31.700 -0.101 0.000 0.789 18 L N -0.519 120.712 121.223 0.014 0.000 2.072 18 L HA -0.077 4.263 4.340 -0.000 0.000 0.205 18 L C 2.154 179.071 176.870 0.078 0.000 1.079 18 L CA 2.424 57.280 54.840 0.026 0.000 0.752 18 L CB -1.767 40.277 42.059 -0.025 0.000 0.906 18 L HN 0.032 nan 8.230 nan 0.000 0.436 19 T N -3.824 110.810 114.554 0.133 0.000 2.962 19 T HA -0.009 4.341 4.350 -0.000 0.000 0.270 19 T C 1.863 176.656 174.700 0.154 0.000 1.088 19 T CA 0.783 62.983 62.100 0.167 0.000 1.127 19 T CB -1.051 67.983 68.868 0.277 0.000 0.883 19 T HN 0.387 nan 8.240 nan 0.000 0.493 20 G N 1.082 109.999 108.800 0.195 0.000 2.396 20 G HA2 0.220 4.180 3.960 -0.000 0.000 0.214 20 G HA3 0.220 4.180 3.960 -0.000 0.000 0.214 20 G C 1.930 176.890 174.900 0.100 0.000 1.166 20 G CA 0.552 45.743 45.100 0.152 0.000 0.793 20 G HN 0.673 nan 8.290 nan 0.000 0.533 21 A N 0.870 123.754 122.820 0.108 0.000 1.892 21 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 21 A C 2.414 180.033 177.584 0.057 0.000 1.188 21 A CA 1.517 53.598 52.037 0.074 0.000 0.631 21 A CB -0.489 18.550 19.000 0.066 0.000 0.822 21 A HN 0.360 nan 8.150 nan 0.000 0.447 22 L N 0.153 121.412 121.223 0.059 0.000 2.156 22 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 22 L C 2.989 179.884 176.870 0.043 0.000 1.095 22 L CA 1.345 56.213 54.840 0.046 0.000 0.770 22 L CB -0.515 41.571 42.059 0.044 0.000 0.914 22 L HN 0.636 nan 8.230 nan 0.000 0.439 23 S N 0.519 116.247 115.700 0.047 0.000 2.382 23 S HA -0.195 4.275 4.470 -0.000 0.000 0.228 23 S C 2.153 176.770 174.600 0.028 0.000 1.027 23 S CA 1.000 59.219 58.200 0.033 0.000 0.991 23 S CB -0.292 62.925 63.200 0.028 0.000 0.823 23 S HN 0.348 nan 8.310 nan 0.000 0.469 24 A N 1.696 124.537 122.820 0.035 0.000 1.898 24 A HA 0.145 4.465 4.320 -0.000 0.000 0.216 24 A C 2.253 179.861 177.584 0.041 0.000 1.181 24 A CA 1.447 53.506 52.037 0.038 0.000 0.620 24 A CB -0.898 18.127 19.000 0.042 0.000 0.819 24 A HN 0.617 nan 8.150 nan 0.000 0.442 25 L N -0.197 121.050 121.223 0.041 0.000 2.046 25 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 25 L C 2.184 179.077 176.870 0.038 0.000 1.077 25 L CA 1.691 56.555 54.840 0.041 0.000 0.747 25 L CB -0.351 41.730 42.059 0.037 0.000 0.896 25 L HN 0.389 nan 8.230 nan 0.000 0.432 26 L N -1.495 119.746 121.223 0.030 0.000 2.109 26 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 26 L C 2.546 179.426 176.870 0.017 0.000 1.086 26 L CA 1.383 56.236 54.840 0.023 0.000 0.760 26 L CB -0.470 41.598 42.059 0.016 0.000 0.910 26 L HN 0.338 nan 8.230 nan 0.000 0.437 27 M N -0.429 119.180 119.600 0.015 0.000 2.099 27 M HA -0.150 4.330 4.480 -0.000 0.000 0.262 27 M C 2.499 178.811 176.300 0.020 0.000 1.067 27 M CA 2.320 57.624 55.300 0.006 0.000 1.124 27 M CB -0.644 31.962 32.600 0.011 0.000 1.353 27 M HN 0.423 nan 8.290 nan 0.000 0.410 28 T N -2.079 112.502 114.554 0.045 0.000 2.668 28 T HA -0.078 4.272 4.350 -0.000 0.000 0.262 28 T C 1.953 176.700 174.700 0.078 0.000 1.045 28 T CA 1.677 63.818 62.100 0.067 0.000 1.152 28 T CB -0.760 68.157 68.868 0.082 0.000 0.864 28 T HN 0.211 nan 8.240 nan 0.000 0.419 29 S N 1.536 117.282 115.700 0.075 0.000 2.389 29 S HA -0.104 4.366 4.470 -0.000 0.000 0.231 29 S C 2.310 176.966 174.600 0.093 0.000 1.052 29 S CA 1.574 59.826 58.200 0.086 0.000 1.053 29 S CB -1.188 62.047 63.200 0.058 0.000 0.886 29 S HN 0.820 nan 8.310 nan 0.000 0.456 30 G N 0.429 109.262 108.800 0.056 0.000 2.430 30 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.216 30 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.216 30 G C 1.337 176.265 174.900 0.047 0.000 1.146 30 G CA 0.211 45.339 45.100 0.046 0.000 0.793 30 G HN 0.431 nan 8.290 nan 0.000 0.537 31 L N 0.613 121.828 121.223 -0.013 0.000 2.093 31 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 31 L C 3.182 179.964 176.870 -0.147 0.000 1.085 31 L CA 1.456 56.202 54.840 -0.157 0.000 0.755 31 L CB -0.627 41.294 42.059 -0.230 0.000 0.904 31 L HN 0.173 nan 8.230 nan 0.000 0.435 32 T N -0.541 114.075 114.554 0.102 0.000 2.665 32 T HA -0.288 4.062 4.350 -0.000 0.000 0.268 32 T C 1.813 176.763 174.700 0.416 0.000 1.035 32 T CA 1.680 63.974 62.100 0.323 0.000 1.151 32 T CB -0.197 68.867 68.868 0.327 0.000 0.862 32 T HN 0.114 nan 8.240 nan 0.000 0.438 33 M N -0.359 119.460 119.600 0.364 0.000 2.175 33 M HA 0.070 4.550 4.480 -0.000 0.000 0.264 33 M C 1.755 178.286 176.300 0.385 0.000 1.063 33 M CA 1.070 56.639 55.300 0.448 0.000 1.119 33 M CB -0.602 32.160 32.600 0.270 0.000 1.377 33 M HN 0.442 nan 8.290 nan 0.000 0.415 34 W N -0.130 121.200 121.300 0.050 0.000 2.354 34 W HA -0.198 4.462 4.660 -0.000 0.000 0.315 34 W C 1.751 178.305 176.519 0.057 0.000 1.206 34 W CA 1.550 58.893 57.345 -0.003 0.000 1.290 34 W CB -0.883 28.485 29.460 -0.153 0.000 1.152 34 W HN 0.199 nan 8.180 nan 0.000 0.489 35 F N -0.935 118.932 119.950 -0.137 0.000 2.216 35 F HA -0.158 4.369 4.527 -0.000 0.000 0.300 35 F C 2.421 177.826 175.800 -0.660 0.000 1.085 35 F CA 1.813 59.492 58.000 -0.536 0.000 1.326 35 F CB -1.145 37.543 39.000 -0.520 0.000 1.027 35 F HN 0.085 nan 8.300 nan 0.000 0.497 36 H N -4.108 114.925 119.070 -0.061 0.000 3.241 36 H HA 0.207 4.763 4.556 -0.000 0.000 0.260 36 H C 0.390 175.273 175.328 -0.742 0.000 1.084 36 H CA 0.301 56.065 56.048 -0.473 0.000 1.203 36 H CB 0.418 29.717 29.762 -0.772 0.000 1.524 36 H HN 0.158 nan 8.280 nan 0.000 0.521 37 F N 0.211 120.267 119.950 0.176 0.000 2.815 37 F HA 0.190 4.717 4.527 -0.000 0.000 0.323 37 F C 0.643 176.508 175.800 0.108 0.000 1.151 37 F CA -0.784 57.294 58.000 0.130 0.000 1.191 37 F CB 0.088 39.163 39.000 0.126 0.000 1.069 37 F HN -0.159 nan 8.300 nan 0.000 0.514 38 N N 1.794 120.599 118.700 0.174 0.000 2.699 38 N HA -0.257 4.483 4.740 -0.000 0.000 0.256 38 N C -0.534 175.104 175.510 0.214 0.000 0.993 38 N CA 0.934 54.075 53.050 0.152 0.000 0.759 38 N CB -0.644 37.902 38.487 0.098 0.000 0.906 38 N HN 0.309 nan 8.380 nan 0.000 0.541 39 S N 0.021 115.888 115.700 0.279 0.000 2.543 39 S HA 0.513 4.983 4.470 -0.000 0.000 0.271 39 S C 0.391 175.128 174.600 0.228 0.000 1.148 39 S CA -0.758 57.578 58.200 0.227 0.000 0.914 39 S CB 1.068 64.371 63.200 0.172 0.000 1.096 39 S HN 0.247 nan 8.310 nan 0.000 0.471 40 M N 3.104 122.778 119.600 0.123 0.000 2.383 40 M HA 0.106 4.586 4.480 -0.000 0.000 0.247 40 M C 1.112 177.391 176.300 -0.035 0.000 1.117 40 M CA 0.107 55.398 55.300 -0.015 0.000 0.995 40 M CB -0.099 32.423 32.600 -0.130 0.000 1.480 40 M HN 0.749 nan 8.290 nan 0.000 0.485 41 T N 0.895 115.457 114.554 0.015 0.000 2.732 41 T HA -0.033 4.317 4.350 -0.000 0.000 0.261 41 T C 1.746 176.443 174.700 -0.005 0.000 1.040 41 T CA 0.984 63.085 62.100 0.002 0.000 1.145 41 T CB -0.069 68.810 68.868 0.019 0.000 0.866 41 T HN 0.337 nan 8.240 nan 0.000 0.427 42 L N 0.602 121.832 121.223 0.012 0.000 2.042 42 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 42 L C 2.459 179.319 176.870 -0.017 0.000 1.076 42 L CA 1.018 55.862 54.840 0.007 0.000 0.749 42 L CB -0.456 41.619 42.059 0.027 0.000 0.893 42 L HN 0.245 nan 8.230 nan 0.000 0.432 43 L N -0.872 120.325 121.223 -0.043 0.000 2.056 43 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 43 L C 2.440 179.254 176.870 -0.094 0.000 1.078 43 L CA 1.775 56.563 54.840 -0.088 0.000 0.749 43 L CB -0.434 41.518 42.059 -0.178 0.000 0.901 43 L HN 0.154 nan 8.230 nan 0.000 0.433 44 M N -0.724 118.817 119.600 -0.098 0.000 2.159 44 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 44 M C 2.387 178.655 176.300 -0.052 0.000 1.063 44 M CA 1.669 56.919 55.300 -0.084 0.000 1.110 44 M CB -1.045 31.509 32.600 -0.075 0.000 1.374 44 M HN 0.305 nan 8.290 nan 0.000 0.411 45 I N -0.380 120.169 120.570 -0.035 0.000 2.202 45 I HA -0.176 3.994 4.170 -0.000 0.000 0.242 45 I C 2.607 178.714 176.117 -0.017 0.000 1.091 45 I CA 1.393 62.681 61.300 -0.020 0.000 1.368 45 I CB -0.972 37.023 38.000 -0.008 0.000 1.058 45 I HN 0.312 nan 8.210 nan 0.000 0.410 46 G N 1.002 109.792 108.800 -0.017 0.000 2.440 46 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 46 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 46 G C 1.726 176.614 174.900 -0.019 0.000 1.154 46 G CA 0.597 45.691 45.100 -0.010 0.000 0.767 46 G HN 0.248 nan 8.290 nan 0.000 0.552 47 L N 0.487 121.689 121.223 -0.035 0.000 2.012 47 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 47 L C 3.255 180.106 176.870 -0.031 0.000 1.073 47 L CA 1.772 56.589 54.840 -0.037 0.000 0.748 47 L CB -0.990 41.034 42.059 -0.058 0.000 0.891 47 L HN 0.202 nan 8.230 nan 0.000 0.431 48 T N -1.105 113.430 114.554 -0.033 0.000 2.653 48 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 48 T C 1.817 176.504 174.700 -0.022 0.000 1.035 48 T CA 2.198 64.281 62.100 -0.029 0.000 1.154 48 T CB -0.599 68.252 68.868 -0.029 0.000 0.862 48 T HN 0.588 nan 8.240 nan 0.000 0.441 49 T N 0.024 114.572 114.554 -0.010 0.000 3.023 49 T HA 0.004 4.354 4.350 -0.000 0.000 0.266 49 T C 1.816 176.512 174.700 -0.006 0.000 1.093 49 T CA 1.123 63.224 62.100 0.002 0.000 1.129 49 T CB -0.419 68.463 68.868 0.023 0.000 0.899 49 T HN 0.322 nan 8.240 nan 0.000 0.491 50 N N 0.904 119.595 118.700 -0.015 0.000 2.106 50 N HA -0.059 4.681 4.740 -0.000 0.000 0.188 50 N C 1.907 177.385 175.510 -0.052 0.000 1.029 50 N CA 1.294 54.325 53.050 -0.031 0.000 0.848 50 N CB -0.318 38.154 38.487 -0.025 0.000 1.007 50 N HN 0.140 nan 8.380 nan 0.000 0.423 51 M N 0.285 119.864 119.600 -0.034 0.000 2.086 51 M HA -0.049 4.431 4.480 -0.000 0.000 0.261 51 M C 2.100 178.386 176.300 -0.024 0.000 1.067 51 M CA 1.135 56.422 55.300 -0.021 0.000 1.116 51 M CB -1.337 31.252 32.600 -0.019 0.000 1.348 51 M HN 0.225 nan 8.290 nan 0.000 0.407 52 L N -0.680 120.517 121.223 -0.042 0.000 2.042 52 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 52 L C 2.420 179.201 176.870 -0.149 0.000 1.076 52 L CA 1.359 56.164 54.840 -0.059 0.000 0.749 52 L CB -1.052 40.975 42.059 -0.053 0.000 0.893 52 L HN 0.328 nan 8.230 nan 0.000 0.432 53 T N -0.477 113.991 114.554 -0.143 0.000 2.737 53 T HA -0.169 4.181 4.350 -0.000 0.000 0.265 53 T C 1.940 176.465 174.700 -0.292 0.000 1.038 53 T CA 1.383 63.367 62.100 -0.194 0.000 1.144 53 T CB -0.157 68.705 68.868 -0.009 0.000 0.866 53 T HN 0.216 nan 8.240 nan 0.000 0.434 54 M N -0.113 119.303 119.600 -0.307 0.000 2.080 54 M HA -0.106 4.374 4.480 -0.000 0.000 0.260 54 M C 2.219 178.345 176.300 -0.290 0.000 1.068 54 M CA 1.827 56.794 55.300 -0.555 0.000 1.109 54 M CB -0.586 31.767 32.600 -0.412 0.000 1.342 54 M HN 0.271 nan 8.290 nan 0.000 0.405 55 Y N 1.392 121.584 120.300 -0.179 0.000 2.070 55 Y HA -0.322 4.228 4.550 -0.000 0.000 0.280 55 Y C 2.383 178.184 175.900 -0.166 0.000 1.148 55 Y CA 2.109 60.156 58.100 -0.088 0.000 1.125 55 Y CB -0.489 37.914 38.460 -0.094 0.000 0.975 55 Y HN 0.235 nan 8.280 nan 0.000 0.492 56 Q N -1.089 118.416 119.800 -0.493 0.000 2.119 56 Q HA -0.230 4.110 4.340 -0.000 0.000 0.201 56 Q C 2.108 177.732 176.000 -0.626 0.000 0.972 56 Q CA 1.499 56.864 55.803 -0.729 0.000 0.847 56 Q CB -0.594 27.334 28.738 -1.351 0.000 0.903 56 Q HN 0.685 nan 8.270 nan 0.000 0.433 57 W N 0.195 120.981 121.300 -0.857 0.000 2.378 57 W HA -0.192 4.468 4.660 -0.000 0.000 0.313 57 W C 1.277 177.661 176.519 -0.225 0.000 1.197 57 W CA 1.038 58.100 57.345 -0.471 0.000 1.304 57 W CB -0.541 28.597 29.460 -0.536 0.000 1.148 57 W HN 0.291 nan 8.180 nan 0.000 0.494 58 W N 0.911 122.251 121.300 0.066 0.000 2.402 58 W HA -0.103 4.557 4.660 -0.000 0.000 0.286 58 W C 2.530 178.995 176.519 -0.090 0.000 1.221 58 W CA 1.333 58.665 57.345 -0.022 0.000 1.257 58 W CB -1.369 28.003 29.460 -0.146 0.000 1.120 58 W HN 0.036 nan 8.180 nan 0.000 0.551 59 R N 0.862 121.323 120.500 -0.065 0.000 2.096 59 R HA -0.190 4.150 4.340 -0.000 0.000 0.240 59 R C 1.534 177.830 176.300 -0.007 0.000 1.139 59 R CA 2.277 58.289 56.100 -0.147 0.000 0.952 59 R CB -0.464 29.585 30.300 -0.417 0.000 0.854 59 R HN -0.042 nan 8.270 nan 0.000 0.436 60 D N -0.186 120.257 120.400 0.070 0.000 2.178 60 D HA -0.094 4.546 4.640 -0.000 0.000 0.202 60 D C 1.933 178.326 176.300 0.156 0.000 0.974 60 D CA 0.910 54.993 54.000 0.138 0.000 0.841 60 D CB -0.047 40.877 40.800 0.207 0.000 0.953 60 D HN 0.095 nan 8.370 nan 0.000 0.478 61 V N 0.985 121.040 119.914 0.236 0.000 2.490 61 V HA -0.203 3.917 4.120 -0.000 0.000 0.250 61 V C 2.403 178.537 176.094 0.067 0.000 1.061 61 V CA 1.028 63.492 62.300 0.273 0.000 1.064 61 V CB -0.300 31.787 31.823 0.439 0.000 0.670 61 V HN 0.203 nan 8.190 nan 0.000 0.461 62 I N -0.512 120.046 120.570 -0.020 0.000 2.252 62 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 62 I C 2.730 178.539 176.117 -0.514 0.000 1.102 62 I CA 1.384 62.529 61.300 -0.258 0.000 1.385 62 I CB -0.400 37.470 38.000 -0.216 0.000 1.064 62 I HN 0.189 nan 8.210 nan 0.000 0.414 63 R N 0.759 121.082 120.500 -0.296 0.000 2.119 63 R HA -0.230 4.110 4.340 -0.000 0.000 0.246 63 R C 2.071 178.346 176.300 -0.042 0.000 1.146 63 R CA 1.801 57.833 56.100 -0.114 0.000 0.962 63 R CB -0.380 29.997 30.300 0.128 0.000 0.863 63 R HN 0.473 nan 8.270 nan 0.000 0.442 64 E N -0.349 119.854 120.200 0.005 0.000 2.285 64 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 64 E C 1.889 178.453 176.600 -0.060 0.000 0.997 64 E CA 1.320 57.795 56.400 0.126 0.000 0.845 64 E CB 0.250 30.102 29.700 0.254 0.000 0.782 64 E HN 0.391 nan 8.360 nan 0.000 0.491 65 S N -0.495 114.998 115.700 -0.345 0.000 2.559 65 S HA 0.010 4.480 4.470 -0.000 0.000 0.212 65 S C 2.155 176.501 174.600 -0.423 0.000 0.994 65 S CA 0.493 58.330 58.200 -0.605 0.000 0.903 65 S CB -0.346 62.180 63.200 -1.123 0.000 0.861 65 S HN -0.016 nan 8.310 nan 0.000 0.601 66 T N 2.034 116.277 114.554 -0.519 0.000 2.708 66 T HA 0.126 4.476 4.350 -0.000 0.000 0.266 66 T C 1.379 175.964 174.700 -0.192 0.000 1.037 66 T CA 1.536 63.346 62.100 -0.483 0.000 1.146 66 T CB -0.584 67.757 68.868 -0.879 0.000 0.865 66 T HN 0.468 nan 8.240 nan 0.000 0.435 67 F N 0.762 120.592 119.950 -0.200 0.000 2.387 67 F HA 0.150 4.677 4.527 -0.000 0.000 0.294 67 F C 2.566 178.298 175.800 -0.113 0.000 1.093 67 F CA 0.097 58.012 58.000 -0.143 0.000 1.420 67 F CB 0.017 38.950 39.000 -0.112 0.000 1.086 67 F HN 0.099 nan 8.300 nan 0.000 0.531 68 Q N -0.270 119.549 119.800 0.033 0.000 2.246 68 Q HA 0.234 4.574 4.340 -0.000 0.000 0.222 68 Q C 1.177 177.005 176.000 -0.286 0.000 0.851 68 Q CA 0.424 56.186 55.803 -0.068 0.000 0.945 68 Q CB 1.504 30.269 28.738 0.044 0.000 1.122 68 Q HN 0.405 nan 8.270 nan 0.000 0.508 69 G N 1.318 109.984 108.800 -0.223 0.000 2.160 69 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 69 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 69 G C 0.315 175.077 174.900 -0.230 0.000 1.022 69 G CA 0.263 45.248 45.100 -0.192 0.000 0.741 69 G HN 0.451 nan 8.290 nan 0.000 0.508 70 H N -0.283 118.728 119.070 -0.099 0.000 2.561 70 H HA 0.009 4.565 4.556 -0.000 0.000 0.278 70 H C 0.785 176.167 175.328 0.090 0.000 1.014 70 H CA 0.951 56.918 56.048 -0.135 0.000 1.211 70 H CB 0.245 29.638 29.762 -0.615 0.000 1.365 70 H HN 0.716 nan 8.280 nan 0.000 0.594 71 H N 1.937 121.047 119.070 0.066 0.000 2.726 71 H HA 0.089 4.645 4.556 -0.000 0.000 0.244 71 H C 0.584 176.011 175.328 0.165 0.000 1.669 71 H CA -0.492 55.649 56.048 0.155 0.000 1.293 71 H CB 0.343 30.257 29.762 0.254 0.000 1.640 71 H HN 0.220 nan 8.280 nan 0.000 0.553 72 T N -0.575 114.080 114.554 0.169 0.000 2.734 72 T HA -0.007 4.343 4.350 -0.000 0.000 0.314 72 T C -1.485 173.223 174.700 0.013 0.000 1.057 72 T CA -1.458 60.685 62.100 0.071 0.000 1.047 72 T CB 0.998 69.867 68.868 0.002 0.000 0.991 72 T HN 0.151 nan 8.240 nan 0.000 0.540 73 P HA -0.024 nan 4.420 nan 0.000 0.218 73 P C 1.590 178.857 177.300 -0.054 0.000 1.148 73 P CA 1.489 64.548 63.100 -0.068 0.000 0.822 73 P CB -0.306 31.361 31.700 -0.054 0.000 0.784 74 A N -0.903 121.879 122.820 -0.063 0.000 1.929 74 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 74 A C 2.291 179.916 177.584 0.068 0.000 1.176 74 A CA 1.403 53.426 52.037 -0.024 0.000 0.628 74 A CB -1.538 17.307 19.000 -0.257 0.000 0.816 74 A HN 0.015 nan 8.150 nan 0.000 0.444 75 V N -0.200 119.729 119.914 0.025 0.000 2.358 75 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 75 V C 2.663 178.700 176.094 -0.094 0.000 1.047 75 V CA 2.211 64.531 62.300 0.035 0.000 1.035 75 V CB -0.705 31.132 31.823 0.023 0.000 0.658 75 V HN 0.662 nan 8.190 nan 0.000 0.452 76 Q N -0.509 119.221 119.800 -0.116 0.000 2.084 76 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 76 Q C 2.496 178.315 176.000 -0.302 0.000 0.978 76 Q CA 1.352 57.017 55.803 -0.231 0.000 0.844 76 Q CB -0.085 28.528 28.738 -0.207 0.000 0.898 76 Q HN 0.406 nan 8.270 nan 0.000 0.426 77 K N -0.283 120.023 120.400 -0.156 0.000 2.097 77 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 77 K C 1.938 178.490 176.600 -0.080 0.000 1.049 77 K CA 1.296 57.496 56.287 -0.146 0.000 0.933 77 K CB -0.491 32.000 32.500 -0.016 0.000 0.717 77 K HN 0.337 nan 8.250 nan 0.000 0.442 78 G N 1.477 110.321 108.800 0.072 0.000 2.446 78 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 78 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 78 G C 1.658 176.601 174.900 0.071 0.000 1.168 78 G CA 0.752 45.954 45.100 0.171 0.000 0.771 78 G HN 0.247 nan 8.290 nan 0.000 0.551 79 L N -0.193 120.953 121.223 -0.128 0.000 2.127 79 L HA -0.068 4.272 4.340 -0.000 0.000 0.211 79 L C 3.175 179.903 176.870 -0.236 0.000 1.089 79 L CA 0.968 55.682 54.840 -0.209 0.000 0.757 79 L CB -0.264 41.553 42.059 -0.404 0.000 0.899 79 L HN 0.175 nan 8.230 nan 0.000 0.434 80 R N -1.251 119.007 120.500 -0.404 0.000 2.066 80 R HA -0.161 4.179 4.340 -0.000 0.000 0.232 80 R C 2.309 178.742 176.300 0.222 0.000 1.131 80 R CA 1.483 57.601 56.100 0.030 0.000 0.955 80 R CB -0.508 29.770 30.300 -0.037 0.000 0.851 80 R HN 0.232 nan 8.270 nan 0.000 0.432 81 Y N 0.272 120.663 120.300 0.152 0.000 2.165 81 Y HA -0.129 4.421 4.550 -0.000 0.000 0.286 81 Y C 2.615 178.622 175.900 0.179 0.000 1.155 81 Y CA 1.494 59.679 58.100 0.143 0.000 1.164 81 Y CB -0.940 37.570 38.460 0.083 0.000 0.978 81 Y HN 0.182 nan 8.280 nan 0.000 0.513 82 G N -0.953 108.046 108.800 0.331 0.000 2.408 82 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 82 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 82 G C 1.664 176.773 174.900 0.348 0.000 1.150 82 G CA 1.009 46.278 45.100 0.281 0.000 0.776 82 G HN 0.336 nan 8.290 nan 0.000 0.542 83 M N 0.135 120.001 119.600 0.443 0.000 2.200 83 M HA 0.255 4.735 4.480 -0.000 0.000 0.265 83 M C 2.238 178.863 176.300 0.541 0.000 1.066 83 M CA 1.003 56.637 55.300 0.557 0.000 1.127 83 M CB -0.205 32.819 32.600 0.707 0.000 1.379 83 M HN 0.207 nan 8.290 nan 0.000 0.420 84 I N -0.563 120.276 120.570 0.448 0.000 2.163 84 I HA -0.319 3.851 4.170 -0.000 0.000 0.240 84 I C 2.039 178.279 176.117 0.204 0.000 1.081 84 I CA 1.165 62.617 61.300 0.255 0.000 1.353 84 I CB -0.495 37.593 38.000 0.146 0.000 1.054 84 I HN 0.281 nan 8.210 nan 0.000 0.407 85 L N -0.076 121.282 121.223 0.225 0.000 2.030 85 L HA -0.326 4.014 4.340 -0.000 0.000 0.222 85 L C 2.622 179.605 176.870 0.189 0.000 1.082 85 L CA 1.831 56.782 54.840 0.184 0.000 0.785 85 L CB -0.972 41.199 42.059 0.187 0.000 0.895 85 L HN 0.225 nan 8.230 nan 0.000 0.439 86 F N 0.613 120.633 119.950 0.117 0.000 2.095 86 F HA -0.249 4.278 4.527 -0.000 0.000 0.298 86 F C 2.331 178.155 175.800 0.039 0.000 1.104 86 F CA 1.573 59.630 58.000 0.094 0.000 1.232 86 F CB -0.286 38.792 39.000 0.129 0.000 0.987 86 F HN -0.097 nan 8.300 nan 0.000 0.475 87 I N 0.053 120.593 120.570 -0.051 0.000 2.208 87 I HA -0.347 3.823 4.170 -0.000 0.000 0.245 87 I C 2.434 178.352 176.117 -0.332 0.000 1.097 87 I CA 1.618 62.703 61.300 -0.358 0.000 1.363 87 I CB -0.548 37.367 38.000 -0.140 0.000 1.051 87 I HN 0.162 nan 8.210 nan 0.000 0.413 88 I N 0.629 121.125 120.570 -0.123 0.000 2.194 88 I HA -0.363 3.807 4.170 -0.000 0.000 0.246 88 I C 2.778 178.852 176.117 -0.071 0.000 1.093 88 I CA 2.015 63.276 61.300 -0.065 0.000 1.355 88 I CB -0.401 37.594 38.000 -0.007 0.000 1.046 88 I HN 0.359 nan 8.210 nan 0.000 0.413 89 S N 0.166 115.802 115.700 -0.107 0.000 2.406 89 S HA -0.137 4.333 4.470 -0.000 0.000 0.228 89 S C 1.771 176.317 174.600 -0.090 0.000 1.020 89 S CA 0.785 58.938 58.200 -0.079 0.000 0.965 89 S CB -0.370 62.790 63.200 -0.067 0.000 0.798 89 S HN 0.444 nan 8.310 nan 0.000 0.488 90 E N 1.002 121.048 120.200 -0.257 0.000 2.150 90 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 90 E C 2.217 179.003 176.600 0.311 0.000 0.985 90 E CA 1.070 57.430 56.400 -0.067 0.000 0.814 90 E CB -0.392 29.080 29.700 -0.381 0.000 0.752 90 E HN 0.473 nan 8.360 nan 0.000 0.466 91 V N 1.926 121.945 119.914 0.175 0.000 2.270 91 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 91 V C 2.431 178.673 176.094 0.247 0.000 1.043 91 V CA 1.141 63.626 62.300 0.309 0.000 1.014 91 V CB -0.403 31.488 31.823 0.115 0.000 0.645 91 V HN 0.262 nan 8.190 nan 0.000 0.447 92 L N -0.870 120.438 121.223 0.142 0.000 2.079 92 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 92 L C 2.385 179.358 176.870 0.172 0.000 1.081 92 L CA 2.218 57.136 54.840 0.129 0.000 0.752 92 L CB -1.284 40.824 42.059 0.081 0.000 0.896 92 L HN 0.409 nan 8.230 nan 0.000 0.433 93 F N 0.483 120.441 119.950 0.012 0.000 2.095 93 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 93 F C 2.388 178.139 175.800 -0.081 0.000 1.104 93 F CA 1.404 59.343 58.000 -0.102 0.000 1.232 93 F CB -0.592 38.319 39.000 -0.149 0.000 0.987 93 F HN -0.098 nan 8.300 nan 0.000 0.475 94 F N 0.328 120.397 119.950 0.198 0.000 2.171 94 F HA -0.212 4.315 4.527 -0.000 0.000 0.300 94 F C 2.542 178.531 175.800 0.316 0.000 1.090 94 F CA 1.937 60.100 58.000 0.272 0.000 1.293 94 F CB -1.189 38.015 39.000 0.341 0.000 1.013 94 F HN -0.138 nan 8.300 nan 0.000 0.486 95 T N -0.555 114.209 114.554 0.350 0.000 2.737 95 T HA -0.209 4.141 4.350 -0.000 0.000 0.269 95 T C 2.278 177.126 174.700 0.247 0.000 1.040 95 T CA 1.383 63.650 62.100 0.277 0.000 1.142 95 T CB -0.984 67.963 68.868 0.132 0.000 0.861 95 T HN 0.489 nan 8.240 nan 0.000 0.456 96 G N 0.311 109.103 108.800 -0.015 0.000 2.418 96 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.217 96 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.217 96 G C 1.188 175.924 174.900 -0.273 0.000 1.158 96 G CA 0.399 45.369 45.100 -0.216 0.000 0.771 96 G HN 0.454 nan 8.290 nan 0.000 0.545 97 F N 0.017 119.941 119.950 -0.043 0.000 2.206 97 F HA 0.213 4.740 4.527 -0.000 0.000 0.298 97 F C 2.303 178.121 175.800 0.029 0.000 1.090 97 F CA 0.157 58.114 58.000 -0.071 0.000 1.323 97 F CB -0.662 38.212 39.000 -0.211 0.000 1.028 97 F HN 0.057 nan 8.300 nan 0.000 0.492 98 F N -1.387 118.757 119.950 0.324 0.000 2.171 98 F HA -0.249 4.278 4.527 -0.000 0.000 0.300 98 F C 2.322 178.394 175.800 0.453 0.000 1.090 98 F CA 1.266 59.477 58.000 0.353 0.000 1.293 98 F CB -0.833 38.342 39.000 0.292 0.000 1.013 98 F HN 0.064 nan 8.300 nan 0.000 0.486 99 W N 1.198 122.686 121.300 0.313 0.000 2.358 99 W HA -0.134 4.526 4.660 -0.000 0.000 0.303 99 W C 2.343 178.959 176.519 0.162 0.000 1.208 99 W CA 1.813 59.280 57.345 0.203 0.000 1.274 99 W CB -0.989 28.511 29.460 0.066 0.000 1.138 99 W HN -0.001 nan 8.180 nan 0.000 0.515 100 A N 0.033 123.052 122.820 0.331 0.000 1.902 100 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 100 A C 2.010 179.714 177.584 0.199 0.000 1.181 100 A CA 1.649 53.791 52.037 0.176 0.000 0.623 100 A CB -1.591 17.468 19.000 0.098 0.000 0.818 100 A HN 0.312 nan 8.150 nan 0.000 0.443 101 F N -0.547 119.436 119.950 0.054 0.000 2.095 101 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 101 F C 2.099 177.769 175.800 -0.218 0.000 1.104 101 F CA 1.797 59.714 58.000 -0.139 0.000 1.232 101 F CB -0.604 38.221 39.000 -0.293 0.000 0.987 101 F HN 0.315 nan 8.300 nan 0.000 0.475 102 Y N -1.010 119.209 120.300 -0.135 0.000 2.242 102 Y HA -0.203 4.347 4.550 -0.000 0.000 0.291 102 Y C 2.680 178.454 175.900 -0.210 0.000 1.137 102 Y CA 1.718 59.638 58.100 -0.300 0.000 1.181 102 Y CB -0.801 37.608 38.460 -0.086 0.000 0.989 102 Y HN 0.271 nan 8.280 nan 0.000 0.527 103 H N -0.672 118.438 119.070 0.066 0.000 2.352 103 H HA -0.159 4.397 4.556 -0.000 0.000 0.299 103 H C 2.129 177.409 175.328 -0.079 0.000 1.097 103 H CA 2.148 58.235 56.048 0.065 0.000 1.311 103 H CB -0.018 29.846 29.762 0.170 0.000 1.377 103 H HN 0.105 nan 8.280 nan 0.000 0.504 104 S N -0.874 114.777 115.700 -0.081 0.000 2.414 104 S HA -0.104 4.365 4.470 -0.000 0.000 0.227 104 S C 2.229 176.553 174.600 -0.460 0.000 1.022 104 S CA 0.778 58.885 58.200 -0.154 0.000 0.958 104 S CB -0.022 63.128 63.200 -0.083 0.000 0.797 104 S HN 0.679 nan 8.310 nan 0.000 0.493 105 S N 1.697 116.809 115.700 -0.979 0.000 2.439 105 S HA 0.212 4.682 4.470 -0.000 0.000 0.224 105 S C 1.696 175.970 174.600 -0.544 0.000 1.029 105 S CA 0.178 57.536 58.200 -1.402 0.000 0.946 105 S CB -0.535 61.259 63.200 -2.345 0.000 0.797 105 S HN 0.360 nan 8.310 nan 0.000 0.504 106 L N 0.902 121.954 121.223 -0.285 0.000 2.291 106 L HA 0.231 4.571 4.340 -0.000 0.000 0.214 106 L C 1.336 178.154 176.870 -0.086 0.000 1.120 106 L CA 0.862 55.670 54.840 -0.053 0.000 0.799 106 L CB -0.292 41.769 42.059 0.002 0.000 0.925 106 L HN 0.472 nan 8.230 nan 0.000 0.446 107 A N 0.415 123.149 122.820 -0.143 0.000 3.159 107 A HA 0.441 4.761 4.320 -0.000 0.000 0.330 107 A C -2.467 175.085 177.584 -0.053 0.000 1.032 107 A CA -1.001 50.976 52.037 -0.100 0.000 0.841 107 A CB -0.222 18.685 19.000 -0.156 0.000 1.093 107 A HN -0.118 nan 8.150 nan 0.000 0.478 108 P HA 0.202 nan 4.420 nan 0.000 0.271 108 P C 0.612 177.949 177.300 0.061 0.000 1.220 108 P CA 0.550 63.710 63.100 0.101 0.000 0.768 108 P CB 0.863 32.684 31.700 0.202 0.000 0.848 109 T N 0.993 115.588 114.554 0.067 0.000 2.788 109 T HA 0.230 4.580 4.350 -0.000 0.000 0.287 109 T C -1.727 172.991 174.700 0.031 0.000 1.007 109 T CA -1.662 60.463 62.100 0.042 0.000 1.005 109 T CB -0.054 68.843 68.868 0.049 0.000 1.012 109 T HN 0.097 nan 8.240 nan 0.000 0.530 110 P HA -0.061 nan 4.420 nan 0.000 0.217 110 P C 1.156 178.459 177.300 0.004 0.000 1.148 110 P CA 1.004 64.109 63.100 0.007 0.000 0.828 110 P CB -0.020 31.683 31.700 0.005 0.000 0.783 111 E N -1.006 119.201 120.200 0.011 0.000 2.265 111 E HA -0.096 4.254 4.350 -0.000 0.000 0.196 111 E C 1.660 178.255 176.600 -0.008 0.000 0.996 111 E CA 0.780 57.182 56.400 0.004 0.000 0.832 111 E CB -0.715 28.994 29.700 0.014 0.000 0.756 111 E HN 0.287 nan 8.360 nan 0.000 0.491 112 L N -1.549 119.672 121.223 -0.003 0.000 2.509 112 L HA 0.204 4.544 4.340 -0.000 0.000 0.222 112 L C 1.283 178.118 176.870 -0.059 0.000 1.123 112 L CA 0.511 55.331 54.840 -0.033 0.000 0.856 112 L CB 0.059 42.124 42.059 0.009 0.000 0.985 112 L HN 0.359 nan 8.230 nan 0.000 0.456 113 G N -0.720 108.059 108.800 -0.035 0.000 2.154 113 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.186 113 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.186 113 G C 0.846 175.730 174.900 -0.026 0.000 1.000 113 G CA -0.089 44.986 45.100 -0.042 0.000 0.664 113 G HN 0.511 nan 8.290 nan 0.000 0.513 114 G N -1.338 107.459 108.800 -0.005 0.000 2.225 114 G HA2 0.018 3.978 3.960 -0.000 0.000 0.267 114 G HA3 0.018 3.978 3.960 -0.000 0.000 0.267 114 G C 1.065 175.972 174.900 0.013 0.000 1.024 114 G CA 1.477 46.581 45.100 0.008 0.000 0.784 114 G HN 2.435 nan 8.290 nan 0.000 0.507 115 C N -3.176 116.132 119.300 0.013 0.000 3.171 115 C HA 0.894 5.354 4.460 -0.000 0.000 0.308 115 C C -0.269 174.762 174.990 0.067 0.000 1.334 115 C CA -1.816 57.211 59.018 0.015 0.000 1.473 115 C CB 2.008 29.723 27.740 -0.043 0.000 1.866 115 C HN 0.727 nan 8.230 nan 0.000 0.465 116 W N 2.671 123.886 121.300 -0.140 0.000 2.739 116 W HA 0.552 5.212 4.660 -0.000 0.000 0.331 116 W C -2.444 173.958 176.519 -0.196 0.000 1.049 116 W CA -1.706 55.544 57.345 -0.160 0.000 1.234 116 W CB 1.884 31.233 29.460 -0.185 0.000 1.404 116 W HN 0.770 nan 8.180 nan 0.000 0.477 117 P HA 0.170 nan 4.420 nan 0.000 0.269 117 P C -2.500 174.354 177.300 -0.743 0.000 1.215 117 P CA -0.751 61.688 63.100 -1.101 0.000 0.780 117 P CB -0.227 30.889 31.700 -0.973 0.000 0.898 118 P HA 0.011 nan 4.420 nan 0.000 0.269 118 P C -0.099 176.948 177.300 -0.421 0.000 1.217 118 P CA 0.290 63.108 63.100 -0.470 0.000 0.783 118 P CB -0.014 31.423 31.700 -0.437 0.000 0.898 119 T N 1.615 116.003 114.554 -0.277 0.000 2.902 119 T HA 0.324 4.674 4.350 -0.000 0.000 0.301 119 T C 1.361 175.895 174.700 -0.277 0.000 1.012 119 T CA 1.608 63.568 62.100 -0.234 0.000 1.151 119 T CB -0.544 68.238 68.868 -0.144 0.000 0.946 119 T HN 0.815 nan 8.240 nan 0.000 0.542 120 G N 3.069 111.673 108.800 -0.327 0.000 2.175 120 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.244 120 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.244 120 G C 0.119 174.717 174.900 -0.503 0.000 0.982 120 G CA -0.551 44.362 45.100 -0.310 0.000 0.641 120 G HN 0.634 nan 8.290 nan 0.000 0.527 121 I N 2.113 122.257 120.570 -0.711 0.000 2.359 121 I HA 0.375 4.545 4.170 -0.000 0.000 0.294 121 I C -0.284 175.237 176.117 -0.993 0.000 0.987 121 I CA -0.614 60.197 61.300 -0.815 0.000 1.225 121 I CB 1.219 38.564 38.000 -1.093 0.000 1.366 121 I HN 0.078 nan 8.210 nan 0.000 0.466 122 H N 6.163 125.065 119.070 -0.281 0.000 2.673 122 H HA 0.363 4.919 4.556 -0.000 0.000 0.293 122 H C -2.294 172.956 175.328 -0.131 0.000 1.065 122 H CA -1.822 54.119 56.048 -0.179 0.000 1.236 122 H CB 0.983 30.703 29.762 -0.071 0.000 1.389 122 H HN 0.243 nan 8.280 nan 0.000 0.481 123 P HA 0.037 nan 4.420 nan 0.000 0.272 123 P C 0.534 177.929 177.300 0.157 0.000 1.230 123 P CA -0.468 62.574 63.100 -0.097 0.000 0.788 123 P CB 1.050 32.699 31.700 -0.086 0.000 0.949 124 L N 1.531 122.928 121.223 0.289 0.000 2.506 124 L HA 0.056 4.396 4.340 -0.000 0.000 0.281 124 L C 1.149 178.168 176.870 0.248 0.000 1.228 124 L CA -0.050 54.964 54.840 0.290 0.000 0.850 124 L CB -0.198 42.106 42.059 0.410 0.000 1.110 124 L HN 0.438 nan 8.230 nan 0.000 0.496 125 N N 4.107 122.926 118.700 0.199 0.000 2.420 125 N HA 0.086 4.826 4.740 -0.000 0.000 0.262 125 N C -1.599 174.031 175.510 0.200 0.000 1.144 125 N CA -1.769 51.380 53.050 0.165 0.000 0.952 125 N CB 1.178 39.734 38.487 0.115 0.000 1.081 125 N HN 0.317 nan 8.380 nan 0.000 0.480 126 P HA -0.088 nan 4.420 nan 0.000 0.230 126 P C 0.909 178.314 177.300 0.175 0.000 1.158 126 P CA 0.420 63.643 63.100 0.205 0.000 0.769 126 P CB 0.505 32.228 31.700 0.039 0.000 0.807 127 L N -0.669 120.608 121.223 0.091 0.000 2.592 127 L HA 0.200 4.540 4.340 -0.000 0.000 0.227 127 L C 1.740 178.644 176.870 0.056 0.000 1.127 127 L CA 0.701 55.569 54.840 0.047 0.000 0.884 127 L CB -1.009 41.057 42.059 0.012 0.000 1.065 127 L HN 0.022 nan 8.230 nan 0.000 0.457 128 E N -1.026 119.226 120.200 0.086 0.000 3.388 128 E HA 0.072 4.422 4.350 -0.000 0.000 0.402 128 E C 1.733 178.366 176.600 0.056 0.000 0.387 128 E CA 0.017 56.457 56.400 0.067 0.000 2.276 128 E CB 0.088 29.834 29.700 0.077 0.000 2.207 128 E HN -0.137 nan 8.360 nan 0.000 0.469 129 V N 1.947 121.897 119.914 0.060 0.000 2.392 129 V HA -0.187 3.933 4.120 -0.000 0.000 0.249 129 V C -1.076 175.018 176.094 0.001 0.000 1.059 129 V CA 2.034 64.340 62.300 0.010 0.000 1.051 129 V CB -1.528 30.299 31.823 0.007 0.000 0.658 129 V HN 0.311 nan 8.190 nan 0.000 0.455 130 P HA -0.170 nan 4.420 nan 0.000 0.215 130 P C 1.957 179.296 177.300 0.065 0.000 1.157 130 P CA 1.248 64.428 63.100 0.133 0.000 0.868 130 P CB -0.066 31.752 31.700 0.196 0.000 0.788 131 L N -0.903 120.343 121.223 0.039 0.000 2.046 131 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 131 L C 2.099 178.893 176.870 -0.128 0.000 1.077 131 L CA 1.627 56.382 54.840 -0.142 0.000 0.747 131 L CB -1.489 40.541 42.059 -0.049 0.000 0.896 131 L HN -0.129 nan 8.230 nan 0.000 0.432 132 L N 0.010 121.182 121.223 -0.085 0.000 2.012 132 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 132 L C 2.236 179.008 176.870 -0.162 0.000 1.073 132 L CA 1.816 56.592 54.840 -0.108 0.000 0.748 132 L CB -1.160 40.829 42.059 -0.118 0.000 0.891 132 L HN 0.358 nan 8.230 nan 0.000 0.431 133 N N -0.818 117.753 118.700 -0.214 0.000 2.149 133 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 133 N C 1.699 177.079 175.510 -0.217 0.000 1.019 133 N CA 1.851 54.733 53.050 -0.281 0.000 0.857 133 N CB -0.452 37.740 38.487 -0.491 0.000 0.997 133 N HN 0.468 nan 8.380 nan 0.000 0.426 134 T N 0.134 114.639 114.554 -0.082 0.000 2.777 134 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 134 T C 2.173 176.834 174.700 -0.064 0.000 1.040 134 T CA 1.590 63.701 62.100 0.020 0.000 1.141 134 T CB -0.292 68.436 68.868 -0.235 0.000 0.868 134 T HN 0.461 nan 8.240 nan 0.000 0.444 135 S N 1.145 116.797 115.700 -0.079 0.000 2.387 135 S HA -0.050 4.420 4.470 -0.000 0.000 0.226 135 S C 2.169 176.772 174.600 0.006 0.000 1.026 135 S CA 0.682 58.863 58.200 -0.032 0.000 0.972 135 S CB -0.853 62.333 63.200 -0.024 0.000 0.814 135 S HN 0.265 nan 8.310 nan 0.000 0.477 136 V N 2.343 122.255 119.914 -0.004 0.000 2.255 136 V HA -0.147 3.973 4.120 -0.000 0.000 0.247 136 V C 2.648 178.777 176.094 0.059 0.000 1.051 136 V CA 2.018 64.352 62.300 0.055 0.000 1.018 136 V CB -0.790 31.052 31.823 0.031 0.000 0.641 136 V HN 0.495 nan 8.190 nan 0.000 0.445 137 L N -0.973 120.222 121.223 -0.047 0.000 2.027 137 L HA -0.170 4.170 4.340 -0.000 0.000 0.206 137 L C 2.457 179.336 176.870 0.016 0.000 1.074 137 L CA 1.502 56.284 54.840 -0.097 0.000 0.745 137 L CB -0.599 41.232 42.059 -0.381 0.000 0.898 137 L HN 0.313 nan 8.230 nan 0.000 0.433 138 L N -0.103 121.133 121.223 0.020 0.000 2.043 138 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 138 L C 2.904 179.838 176.870 0.107 0.000 1.075 138 L CA 1.396 56.273 54.840 0.062 0.000 0.752 138 L CB -0.763 41.318 42.059 0.037 0.000 0.891 138 L HN 0.276 nan 8.230 nan 0.000 0.432 139 A N 0.064 122.945 122.820 0.102 0.000 1.902 139 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 139 A C 2.517 180.207 177.584 0.178 0.000 1.181 139 A CA 2.071 54.184 52.037 0.127 0.000 0.623 139 A CB -0.743 18.325 19.000 0.112 0.000 0.818 139 A HN 0.544 nan 8.150 nan 0.000 0.443 140 S N -0.467 115.361 115.700 0.213 0.000 2.423 140 S HA 0.036 4.506 4.470 -0.000 0.000 0.231 140 S C 1.931 176.741 174.600 0.350 0.000 1.014 140 S CA 1.338 59.706 58.200 0.279 0.000 0.965 140 S CB -0.891 62.569 63.200 0.433 0.000 0.785 140 S HN 0.662 nan 8.310 nan 0.000 0.495 141 G N 0.929 109.938 108.800 0.348 0.000 2.421 141 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.217 141 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.217 141 G C 1.361 176.478 174.900 0.361 0.000 1.143 141 G CA 0.837 46.181 45.100 0.406 0.000 0.784 141 G HN 0.489 nan 8.290 nan 0.000 0.541 142 V N 1.691 121.764 119.914 0.265 0.000 2.407 142 V HA -0.133 3.987 4.120 -0.000 0.000 0.245 142 V C 3.199 179.475 176.094 0.302 0.000 1.041 142 V CA 2.147 64.594 62.300 0.245 0.000 1.040 142 V CB -0.134 31.792 31.823 0.171 0.000 0.671 142 V HN 0.569 nan 8.190 nan 0.000 0.455 143 S N -0.055 115.816 115.700 0.286 0.000 2.402 143 S HA -0.107 4.363 4.470 -0.000 0.000 0.229 143 S C 2.038 176.790 174.600 0.253 0.000 1.021 143 S CA 1.389 59.798 58.200 0.347 0.000 0.974 143 S CB -0.533 62.830 63.200 0.272 0.000 0.800 143 S HN 0.521 nan 8.310 nan 0.000 0.484 144 I N 1.837 122.513 120.570 0.178 0.000 2.439 144 I HA -0.151 4.019 4.170 -0.000 0.000 0.251 144 I C 2.021 178.310 176.117 0.287 0.000 1.139 144 I CA 1.276 62.649 61.300 0.122 0.000 1.438 144 I CB -0.457 37.499 38.000 -0.073 0.000 1.085 144 I HN 0.319 nan 8.210 nan 0.000 0.427 145 T N 0.260 115.039 114.554 0.375 0.000 2.746 145 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 145 T C 1.326 176.351 174.700 0.541 0.000 1.039 145 T CA 1.606 63.993 62.100 0.479 0.000 1.142 145 T CB -0.512 68.624 68.868 0.447 0.000 0.866 145 T HN 0.610 nan 8.240 nan 0.000 0.444 146 W N 2.693 124.138 121.300 0.242 0.000 2.335 146 W HA -0.061 4.599 4.660 -0.000 0.000 0.311 146 W C 2.567 179.180 176.519 0.157 0.000 1.213 146 W CA 0.778 58.227 57.345 0.173 0.000 1.274 146 W CB -1.180 28.338 29.460 0.098 0.000 1.148 146 W HN 0.272 nan 8.180 nan 0.000 0.498 147 A N -0.463 122.320 122.820 -0.060 0.000 1.917 147 A HA -0.326 3.994 4.320 -0.000 0.000 0.219 147 A C 2.189 179.652 177.584 -0.203 0.000 1.182 147 A CA 2.141 54.034 52.037 -0.239 0.000 0.633 147 A CB -1.624 17.328 19.000 -0.080 0.000 0.819 147 A HN 0.684 nan 8.150 nan 0.000 0.448 148 H N -2.014 117.017 119.070 -0.064 0.000 2.321 148 H HA -0.163 4.393 4.556 -0.000 0.000 0.300 148 H C 2.139 177.290 175.328 -0.294 0.000 1.087 148 H CA 1.389 57.281 56.048 -0.260 0.000 1.319 148 H CB -0.118 29.709 29.762 0.108 0.000 1.379 148 H HN 0.641 nan 8.280 nan 0.000 0.501 149 H N -0.116 118.921 119.070 -0.056 0.000 2.352 149 H HA -0.094 4.462 4.556 -0.000 0.000 0.299 149 H C 2.577 177.866 175.328 -0.064 0.000 1.097 149 H CA 1.428 57.429 56.048 -0.079 0.000 1.311 149 H CB 0.003 29.805 29.762 0.066 0.000 1.377 149 H HN 0.346 nan 8.280 nan 0.000 0.504 150 S N 0.867 116.613 115.700 0.075 0.000 2.359 150 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 150 S C 2.288 176.816 174.600 -0.120 0.000 1.035 150 S CA 0.981 59.185 58.200 0.006 0.000 1.018 150 S CB -0.445 62.730 63.200 -0.043 0.000 0.876 150 S HN 0.163 nan 8.310 nan 0.000 0.448 151 L N 1.832 122.877 121.223 -0.296 0.000 2.012 151 L HA -0.021 4.319 4.340 -0.000 0.000 0.210 151 L C 2.172 178.903 176.870 -0.232 0.000 1.073 151 L CA 1.846 56.464 54.840 -0.370 0.000 0.748 151 L CB -0.683 40.911 42.059 -0.775 0.000 0.891 151 L HN 0.310 nan 8.230 nan 0.000 0.431 152 M N -1.109 118.343 119.600 -0.247 0.000 2.279 152 M HA -0.180 4.300 4.480 -0.000 0.000 0.264 152 M C 1.592 177.877 176.300 -0.025 0.000 1.062 152 M CA 1.453 56.693 55.300 -0.100 0.000 1.099 152 M CB -0.343 32.139 32.600 -0.195 0.000 1.394 152 M HN 0.322 nan 8.290 nan 0.000 0.426 153 E N -0.226 119.963 120.200 -0.018 0.000 2.489 153 E HA 0.101 4.451 4.350 -0.000 0.000 0.193 153 E C 1.011 177.627 176.600 0.027 0.000 1.057 153 E CA 0.260 56.676 56.400 0.026 0.000 0.866 153 E CB 0.157 29.892 29.700 0.059 0.000 0.916 153 E HN 0.661 nan 8.360 nan 0.000 0.500 154 G N 2.589 111.393 108.800 0.006 0.000 2.136 154 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.242 154 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.242 154 G C -0.246 174.662 174.900 0.013 0.000 0.989 154 G CA 0.208 45.319 45.100 0.018 0.000 0.682 154 G HN 0.293 nan 8.290 nan 0.000 0.522 155 D N 0.003 120.404 120.400 0.003 0.000 2.443 155 D HA 0.351 4.991 4.640 -0.000 0.000 0.221 155 D C 1.478 177.742 176.300 -0.059 0.000 1.097 155 D CA -0.694 53.318 54.000 0.019 0.000 0.865 155 D CB 0.537 41.411 40.800 0.124 0.000 1.034 155 D HN 0.330 nan 8.370 nan 0.000 0.511 156 R N 4.038 124.485 120.500 -0.088 0.000 2.081 156 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 156 R C 1.758 177.927 176.300 -0.218 0.000 1.131 156 R CA 1.375 57.373 56.100 -0.169 0.000 0.960 156 R CB 0.113 30.312 30.300 -0.167 0.000 0.856 156 R HN 0.315 nan 8.270 nan 0.000 0.436 157 K N -0.671 119.598 120.400 -0.218 0.000 2.062 157 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 157 K C 1.613 178.044 176.600 -0.282 0.000 1.051 157 K CA 1.689 57.808 56.287 -0.279 0.000 0.941 157 K CB -0.095 32.199 32.500 -0.343 0.000 0.719 157 K HN 0.410 nan 8.250 nan 0.000 0.440 158 H N -0.431 118.592 119.070 -0.078 0.000 2.470 158 H HA 0.005 4.561 4.556 -0.000 0.000 0.289 158 H C 2.021 177.110 175.328 -0.399 0.000 1.033 158 H CA 0.991 56.977 56.048 -0.103 0.000 1.331 158 H CB 0.192 30.050 29.762 0.161 0.000 1.414 158 H HN 0.137 nan 8.280 nan 0.000 0.545 159 M N 0.828 120.288 119.600 -0.233 0.000 2.073 159 M HA -0.182 4.298 4.480 -0.000 0.000 0.258 159 M C 1.873 177.985 176.300 -0.313 0.000 1.070 159 M CA 1.698 56.787 55.300 -0.353 0.000 1.103 159 M CB -0.554 31.844 32.600 -0.336 0.000 1.321 159 M HN 0.346 nan 8.290 nan 0.000 0.405 160 L N -0.509 120.557 121.223 -0.261 0.000 2.046 160 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 160 L C 2.634 179.511 176.870 0.012 0.000 1.077 160 L CA 1.460 56.201 54.840 -0.165 0.000 0.747 160 L CB -0.741 41.140 42.059 -0.296 0.000 0.896 160 L HN 0.452 nan 8.230 nan 0.000 0.432 161 Q N -0.056 119.679 119.800 -0.108 0.000 2.030 161 Q HA -0.252 4.088 4.340 -0.000 0.000 0.204 161 Q C 2.324 178.224 176.000 -0.167 0.000 0.986 161 Q CA 2.048 57.815 55.803 -0.061 0.000 0.843 161 Q CB -0.131 28.609 28.738 0.004 0.000 0.904 161 Q HN 0.523 nan 8.270 nan 0.000 0.420 162 A N 0.467 122.887 122.820 -0.665 0.000 1.902 162 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 162 A C 1.969 179.400 177.584 -0.255 0.000 1.181 162 A CA 1.339 52.906 52.037 -0.784 0.000 0.623 162 A CB -0.779 17.362 19.000 -1.432 0.000 0.818 162 A HN 0.482 nan 8.150 nan 0.000 0.443 163 L N -1.506 119.621 121.223 -0.159 0.000 2.046 163 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 163 L C 2.173 179.019 176.870 -0.040 0.000 1.077 163 L CA 2.126 56.950 54.840 -0.026 0.000 0.747 163 L CB -0.920 41.211 42.059 0.120 0.000 0.896 163 L HN 0.435 nan 8.230 nan 0.000 0.432 164 F N -0.028 119.853 119.950 -0.115 0.000 2.126 164 F HA -0.261 4.266 4.527 -0.000 0.000 0.299 164 F C 2.266 177.943 175.800 -0.205 0.000 1.096 164 F CA 1.903 59.739 58.000 -0.273 0.000 1.255 164 F CB -0.272 38.606 39.000 -0.204 0.000 0.997 164 F HN 0.085 nan 8.300 nan 0.000 0.479 165 I N -0.480 120.081 120.570 -0.016 0.000 2.208 165 I HA -0.356 3.814 4.170 -0.000 0.000 0.245 165 I C 2.224 178.249 176.117 -0.153 0.000 1.097 165 I CA 1.871 63.138 61.300 -0.055 0.000 1.363 165 I CB -0.830 37.243 38.000 0.122 0.000 1.051 165 I HN 0.148 nan 8.210 nan 0.000 0.413 166 T N 0.958 115.412 114.554 -0.166 0.000 2.746 166 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 166 T C 1.872 176.338 174.700 -0.390 0.000 1.039 166 T CA 1.414 63.368 62.100 -0.243 0.000 1.142 166 T CB -0.229 68.437 68.868 -0.337 0.000 0.866 166 T HN 0.257 nan 8.240 nan 0.000 0.444 167 I N 0.857 121.156 120.570 -0.453 0.000 2.286 167 I HA -0.127 4.043 4.170 -0.000 0.000 0.245 167 I C 2.725 178.610 176.117 -0.387 0.000 1.104 167 I CA 0.958 61.973 61.300 -0.474 0.000 1.397 167 I CB -0.575 37.124 38.000 -0.502 0.000 1.072 167 I HN 0.199 nan 8.210 nan 0.000 0.417 168 T N 1.430 115.679 114.554 -0.508 0.000 2.699 168 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 168 T C 1.914 176.537 174.700 -0.128 0.000 1.036 168 T CA 1.490 63.353 62.100 -0.395 0.000 1.147 168 T CB -0.337 68.215 68.868 -0.527 0.000 0.862 168 T HN 0.245 nan 8.240 nan 0.000 0.446 169 L N 0.388 121.579 121.223 -0.054 0.000 2.109 169 L HA 0.043 4.383 4.340 -0.000 0.000 0.207 169 L C 2.996 179.991 176.870 0.209 0.000 1.086 169 L CA 1.076 55.996 54.840 0.132 0.000 0.760 169 L CB -0.911 41.230 42.059 0.135 0.000 0.910 169 L HN 0.354 nan 8.230 nan 0.000 0.437 170 G N -0.253 108.636 108.800 0.148 0.000 2.476 170 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 170 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 170 G C 1.572 176.614 174.900 0.236 0.000 1.164 170 G CA 1.087 46.362 45.100 0.292 0.000 0.768 170 G HN 0.198 nan 8.290 nan 0.000 0.560 171 V N -0.287 119.689 119.914 0.103 0.000 2.358 171 V HA -0.154 3.966 4.120 -0.000 0.000 0.246 171 V C 2.292 178.483 176.094 0.161 0.000 1.047 171 V CA 1.559 63.914 62.300 0.091 0.000 1.035 171 V CB -0.661 31.155 31.823 -0.012 0.000 0.658 171 V HN 0.444 nan 8.190 nan 0.000 0.452 172 Y N 0.537 120.840 120.300 0.005 0.000 2.128 172 Y HA -0.300 4.250 4.550 -0.000 0.000 0.284 172 Y C 2.310 178.214 175.900 0.007 0.000 1.154 172 Y CA 1.564 59.661 58.100 -0.004 0.000 1.149 172 Y CB -0.862 37.593 38.460 -0.007 0.000 0.976 172 Y HN 0.324 nan 8.280 nan 0.000 0.505 173 F N 0.295 120.199 119.950 -0.078 0.000 2.126 173 F HA -0.250 4.277 4.527 -0.000 0.000 0.299 173 F C 2.187 177.873 175.800 -0.190 0.000 1.096 173 F CA 2.421 60.276 58.000 -0.243 0.000 1.255 173 F CB -0.594 38.272 39.000 -0.224 0.000 0.997 173 F HN -0.031 nan 8.300 nan 0.000 0.479 174 T N 1.456 116.090 114.554 0.134 0.000 2.777 174 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 174 T C 2.060 176.702 174.700 -0.097 0.000 1.040 174 T CA 1.623 63.754 62.100 0.051 0.000 1.141 174 T CB -0.433 68.517 68.868 0.136 0.000 0.868 174 T HN 0.245 nan 8.240 nan 0.000 0.444 175 L N 0.440 121.636 121.223 -0.045 0.000 2.083 175 L HA -0.012 4.328 4.340 -0.000 0.000 0.209 175 L C 2.406 179.202 176.870 -0.123 0.000 1.083 175 L CA 0.973 55.785 54.840 -0.045 0.000 0.752 175 L CB -0.610 41.476 42.059 0.046 0.000 0.899 175 L HN 0.242 nan 8.230 nan 0.000 0.433 176 L N -0.753 120.316 121.223 -0.257 0.000 2.093 176 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 176 L C 2.667 179.347 176.870 -0.316 0.000 1.085 176 L CA 0.934 55.579 54.840 -0.326 0.000 0.755 176 L CB -0.282 41.450 42.059 -0.545 0.000 0.904 176 L HN 0.263 nan 8.230 nan 0.000 0.435 177 Q N -0.094 119.418 119.800 -0.480 0.000 2.083 177 Q HA -0.101 4.239 4.340 -0.000 0.000 0.198 177 Q C 2.222 178.020 176.000 -0.338 0.000 0.969 177 Q CA 1.757 57.273 55.803 -0.479 0.000 0.838 177 Q CB -0.162 28.154 28.738 -0.703 0.000 0.900 177 Q HN 0.427 nan 8.270 nan 0.000 0.436 178 A N -0.405 122.266 122.820 -0.248 0.000 1.902 178 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 178 A C 2.235 179.855 177.584 0.060 0.000 1.181 178 A CA 1.953 53.927 52.037 -0.106 0.000 0.623 178 A CB -1.099 17.869 19.000 -0.053 0.000 0.818 178 A HN 0.469 nan 8.150 nan 0.000 0.443 179 S N -0.653 115.065 115.700 0.030 0.000 2.368 179 S HA -0.173 4.297 4.470 -0.000 0.000 0.224 179 S C 1.888 176.599 174.600 0.184 0.000 1.029 179 S CA 1.463 59.728 58.200 0.107 0.000 0.988 179 S CB -0.423 62.808 63.200 0.051 0.000 0.838 179 S HN 0.525 nan 8.310 nan 0.000 0.462 180 E N 0.248 120.540 120.200 0.153 0.000 2.097 180 E HA -0.141 4.209 4.350 -0.000 0.000 0.196 180 E C 1.898 178.741 176.600 0.405 0.000 1.000 180 E CA 1.300 57.849 56.400 0.249 0.000 0.804 180 E CB -0.549 29.329 29.700 0.295 0.000 0.740 180 E HN 0.649 nan 8.360 nan 0.000 0.454 181 Y N -0.022 120.431 120.300 0.255 0.000 2.128 181 Y HA -0.248 4.302 4.550 -0.000 0.000 0.284 181 Y C 2.336 178.339 175.900 0.172 0.000 1.154 181 Y CA 0.943 59.234 58.100 0.319 0.000 1.149 181 Y CB -1.275 37.368 38.460 0.305 0.000 0.976 181 Y HN 0.208 nan 8.280 nan 0.000 0.505 182 Y N 0.899 121.331 120.300 0.220 0.000 2.181 182 Y HA -0.213 4.337 4.550 -0.000 0.000 0.288 182 Y C 2.160 178.086 175.900 0.043 0.000 1.146 182 Y CA 1.720 59.876 58.100 0.092 0.000 1.164 182 Y CB 0.106 38.609 38.460 0.071 0.000 0.982 182 Y HN 0.034 nan 8.280 nan 0.000 0.515 183 E N 0.648 120.866 120.200 0.031 0.000 2.285 183 E HA 0.066 4.416 4.350 -0.000 0.000 0.194 183 E C 0.837 177.358 176.600 -0.131 0.000 0.997 183 E CA 0.639 57.003 56.400 -0.060 0.000 0.845 183 E CB -0.486 29.251 29.700 0.062 0.000 0.782 183 E HN 0.382 nan 8.360 nan 0.000 0.491 184 A N 3.405 126.136 122.820 -0.148 0.000 2.546 184 A HA 0.073 4.393 4.320 -0.000 0.000 0.243 184 A C -1.216 176.122 177.584 -0.411 0.000 1.063 184 A CA -0.670 51.131 52.037 -0.393 0.000 0.757 184 A CB 0.092 18.711 19.000 -0.635 0.000 0.991 184 A HN -0.039 nan 8.150 nan 0.000 0.503 185 P HA 0.077 nan 4.420 nan 0.000 0.240 185 P C -0.069 177.199 177.300 -0.054 0.000 1.190 185 P CA 0.533 63.556 63.100 -0.128 0.000 0.781 185 P CB -0.155 31.554 31.700 0.015 0.000 0.931 186 F N -0.061 119.892 119.950 0.005 0.000 2.483 186 F HA 0.768 5.295 4.527 -0.000 0.000 0.329 186 F C 0.373 176.273 175.800 0.168 0.000 1.064 186 F CA -1.008 57.017 58.000 0.043 0.000 0.986 186 F CB 0.429 39.429 39.000 0.001 0.000 1.218 186 F HN -0.261 nan 8.300 nan 0.000 0.484 187 T N -1.243 113.495 114.554 0.307 0.000 2.858 187 T HA 0.397 4.747 4.350 -0.000 0.000 0.285 187 T C 0.552 175.375 174.700 0.204 0.000 1.052 187 T CA -0.664 61.452 62.100 0.027 0.000 1.009 187 T CB 1.441 70.249 68.868 -0.100 0.000 1.241 187 T HN 0.921 nan 8.240 nan 0.000 0.542 188 I N 1.071 121.551 120.570 -0.150 0.000 2.614 188 I HA -0.102 4.068 4.170 -0.000 0.000 0.258 188 I C 2.103 178.295 176.117 0.126 0.000 1.189 188 I CA 1.536 62.912 61.300 0.128 0.000 1.462 188 I CB -0.062 37.913 38.000 -0.041 0.000 1.092 188 I HN 0.823 nan 8.210 nan 0.000 0.442 189 S N -1.117 114.614 115.700 0.052 0.000 2.671 189 S HA 0.043 4.513 4.470 -0.000 0.000 0.220 189 S C 0.407 175.050 174.600 0.071 0.000 0.951 189 S CA -0.263 57.963 58.200 0.044 0.000 0.932 189 S CB -0.387 62.812 63.200 -0.002 0.000 0.777 189 S HN 0.278 nan 8.310 nan 0.000 0.508 190 D N 2.821 123.299 120.400 0.131 0.000 2.741 190 D HA 0.453 5.093 4.640 -0.000 0.000 0.233 190 D C 1.299 177.668 176.300 0.115 0.000 1.160 190 D CA 0.605 54.675 54.000 0.118 0.000 1.003 190 D CB 0.092 40.994 40.800 0.169 0.000 1.064 190 D HN 0.514 nan 8.370 nan 0.000 0.503 191 G N 0.038 108.891 108.800 0.088 0.000 2.622 191 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.272 191 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.272 191 G C 1.162 176.151 174.900 0.148 0.000 1.308 191 G CA -0.084 45.071 45.100 0.092 0.000 0.919 191 G HN 0.373 nan 8.290 nan 0.000 0.565 192 V N 0.053 120.071 119.914 0.174 0.000 2.759 192 V HA -0.036 4.084 4.120 -0.000 0.000 0.256 192 V C 2.173 178.461 176.094 0.324 0.000 1.080 192 V CA 2.784 65.229 62.300 0.241 0.000 1.101 192 V CB -0.873 31.109 31.823 0.264 0.000 0.698 192 V HN 0.682 nan 8.190 nan 0.000 0.477 193 Y N 1.248 121.611 120.300 0.106 0.000 2.145 193 Y HA -0.106 4.444 4.550 -0.000 0.000 0.286 193 Y C 2.277 178.219 175.900 0.069 0.000 1.145 193 Y CA 2.208 60.310 58.100 0.003 0.000 1.148 193 Y CB -0.642 37.520 38.460 -0.497 0.000 0.981 193 Y HN 0.260 nan 8.280 nan 0.000 0.507 194 G N -1.384 107.571 108.800 0.259 0.000 2.421 194 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 194 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 194 G C 1.710 176.844 174.900 0.389 0.000 1.143 194 G CA 0.850 46.189 45.100 0.397 0.000 0.784 194 G HN 0.438 nan 8.290 nan 0.000 0.541 195 S N 0.819 116.677 115.700 0.264 0.000 2.335 195 S HA -0.160 4.310 4.470 -0.000 0.000 0.216 195 S C 2.800 177.521 174.600 0.201 0.000 1.032 195 S CA 2.111 60.450 58.200 0.231 0.000 1.000 195 S CB -0.831 62.480 63.200 0.186 0.000 0.928 195 S HN 0.682 nan 8.310 nan 0.000 0.434 196 T N 0.644 115.308 114.554 0.184 0.000 2.684 196 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 196 T C 1.571 176.262 174.700 -0.016 0.000 1.036 196 T CA 1.360 63.543 62.100 0.139 0.000 1.148 196 T CB -0.929 68.095 68.868 0.260 0.000 0.863 196 T HN 0.259 nan 8.240 nan 0.000 0.436 197 F N 1.594 121.386 119.950 -0.264 0.000 2.025 197 F HA -0.055 4.472 4.527 -0.000 0.000 0.297 197 F C 1.979 177.572 175.800 -0.346 0.000 1.132 197 F CA 1.666 59.375 58.000 -0.484 0.000 1.191 197 F CB -0.533 38.007 39.000 -0.767 0.000 0.963 197 F HN 0.139 nan 8.300 nan 0.000 0.481 198 F N -0.904 119.170 119.950 0.206 0.000 2.259 198 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 198 F C 2.208 178.005 175.800 -0.005 0.000 1.088 198 F CA 0.936 58.981 58.000 0.075 0.000 1.358 198 F CB -0.702 38.327 39.000 0.048 0.000 1.040 198 F HN -0.191 nan 8.300 nan 0.000 0.505 199 V N -0.317 119.677 119.914 0.133 0.000 2.379 199 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 199 V C 2.488 178.519 176.094 -0.105 0.000 1.044 199 V CA 1.650 63.957 62.300 0.012 0.000 1.036 199 V CB -1.011 30.829 31.823 0.028 0.000 0.664 199 V HN 0.326 nan 8.190 nan 0.000 0.453 200 A N 0.811 123.524 122.820 -0.177 0.000 1.877 200 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 200 A C 2.462 180.085 177.584 0.066 0.000 1.186 200 A CA 2.556 54.489 52.037 -0.174 0.000 0.620 200 A CB -1.022 17.785 19.000 -0.321 0.000 0.822 200 A HN 0.610 nan 8.150 nan 0.000 0.443 201 T N -3.279 111.256 114.554 -0.032 0.000 3.055 201 T HA 0.164 4.514 4.350 -0.000 0.000 0.265 201 T C 1.721 176.668 174.700 0.411 0.000 1.111 201 T CA 1.331 63.550 62.100 0.198 0.000 1.118 201 T CB -0.268 68.606 68.868 0.010 0.000 0.909 201 T HN 0.366 nan 8.240 nan 0.000 0.501 202 G N 0.197 109.201 108.800 0.341 0.000 2.396 202 G HA2 0.069 4.029 3.960 -0.000 0.000 0.214 202 G HA3 0.069 4.029 3.960 -0.000 0.000 0.214 202 G C 1.105 176.145 174.900 0.233 0.000 1.166 202 G CA -0.017 45.297 45.100 0.355 0.000 0.793 202 G HN 0.445 nan 8.290 nan 0.000 0.533 203 F N 0.618 120.721 119.950 0.254 0.000 2.216 203 F HA -0.006 4.521 4.527 -0.000 0.000 0.300 203 F C 2.431 178.618 175.800 0.645 0.000 1.085 203 F CA 1.304 59.519 58.000 0.358 0.000 1.326 203 F CB -0.326 38.714 39.000 0.067 0.000 1.027 203 F HN 0.267 nan 8.300 nan 0.000 0.497 204 H N -0.267 119.221 119.070 0.697 0.000 2.357 204 H HA -0.071 4.485 4.556 -0.000 0.000 0.301 204 H C 2.372 177.946 175.328 0.410 0.000 1.082 204 H CA 1.423 57.762 56.048 0.485 0.000 1.342 204 H CB -0.526 29.402 29.762 0.277 0.000 1.389 204 H HN 0.311 nan 8.280 nan 0.000 0.511 205 G N 1.915 110.925 108.800 0.350 0.000 2.514 205 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 205 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 205 G C 1.827 176.846 174.900 0.199 0.000 1.198 205 G CA 1.016 46.271 45.100 0.257 0.000 0.780 205 G HN 0.435 nan 8.290 nan 0.000 0.565 206 L N 0.437 121.813 121.223 0.254 0.000 1.997 206 L HA -0.196 4.144 4.340 -0.000 0.000 0.216 206 L C 2.649 179.659 176.870 0.234 0.000 1.074 206 L CA 2.625 57.604 54.840 0.232 0.000 0.763 206 L CB -1.024 41.190 42.059 0.259 0.000 0.890 206 L HN 0.384 nan 8.230 nan 0.000 0.434 207 H N -1.518 117.726 119.070 0.290 0.000 2.387 207 H HA -0.118 4.438 4.556 -0.000 0.000 0.299 207 H C 2.230 177.657 175.328 0.165 0.000 1.099 207 H CA 1.688 57.920 56.048 0.308 0.000 1.315 207 H CB -0.541 29.414 29.762 0.321 0.000 1.380 207 H HN 0.257 nan 8.280 nan 0.000 0.513 208 V N 0.421 120.345 119.914 0.017 0.000 2.343 208 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 208 V C 2.327 178.561 176.094 0.233 0.000 1.051 208 V CA 1.815 64.094 62.300 -0.034 0.000 1.036 208 V CB -0.476 31.201 31.823 -0.244 0.000 0.654 208 V HN 0.377 nan 8.190 nan 0.000 0.451 209 I N -0.533 120.153 120.570 0.194 0.000 2.202 209 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 209 I C 2.267 178.504 176.117 0.201 0.000 1.091 209 I CA 1.738 63.147 61.300 0.183 0.000 1.368 209 I CB -0.274 37.808 38.000 0.137 0.000 1.058 209 I HN 0.223 nan 8.210 nan 0.000 0.410 210 I N 0.592 121.296 120.570 0.222 0.000 2.179 210 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 210 I C 2.656 178.960 176.117 0.312 0.000 1.088 210 I CA 1.666 63.094 61.300 0.214 0.000 1.357 210 I CB -0.858 37.267 38.000 0.208 0.000 1.051 210 I HN 0.266 nan 8.210 nan 0.000 0.409 211 G N -0.178 108.952 108.800 0.550 0.000 2.422 211 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 211 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 211 G C 1.757 176.900 174.900 0.404 0.000 1.146 211 G CA 0.983 46.501 45.100 0.695 0.000 0.769 211 G HN 0.358 nan 8.290 nan 0.000 0.547 212 S N 0.265 116.154 115.700 0.315 0.000 2.368 212 S HA -0.112 4.358 4.470 -0.000 0.000 0.225 212 S C 2.556 177.176 174.600 0.034 0.000 1.030 212 S CA 1.685 59.899 58.200 0.023 0.000 0.999 212 S CB -0.462 62.779 63.200 0.069 0.000 0.844 212 S HN 0.443 nan 8.310 nan 0.000 0.459 213 T N 2.061 116.685 114.554 0.117 0.000 2.746 213 T HA -0.045 4.305 4.350 -0.000 0.000 0.267 213 T C 1.438 176.232 174.700 0.155 0.000 1.039 213 T CA 0.963 63.130 62.100 0.112 0.000 1.142 213 T CB -0.369 68.559 68.868 0.100 0.000 0.866 213 T HN 0.325 nan 8.240 nan 0.000 0.444 214 F N 1.462 121.373 119.950 -0.066 0.000 2.234 214 F HA 0.129 4.656 4.527 -0.000 0.000 0.299 214 F C 1.866 177.594 175.800 -0.120 0.000 1.087 214 F CA 0.467 58.380 58.000 -0.144 0.000 1.340 214 F CB -0.805 38.071 39.000 -0.208 0.000 1.031 214 F HN 0.114 nan 8.300 nan 0.000 0.500 215 L N -0.780 120.413 121.223 -0.049 0.000 2.240 215 L HA -0.162 4.178 4.340 -0.000 0.000 0.211 215 L C 2.417 179.261 176.870 -0.044 0.000 1.106 215 L CA 0.663 55.366 54.840 -0.229 0.000 0.793 215 L CB -0.355 41.459 42.059 -0.408 0.000 0.927 215 L HN 0.050 nan 8.230 nan 0.000 0.446 216 I N -1.186 119.394 120.570 0.016 0.000 2.252 216 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 216 I C 2.423 178.714 176.117 0.290 0.000 1.102 216 I CA 0.793 62.157 61.300 0.106 0.000 1.385 216 I CB -0.148 37.919 38.000 0.112 0.000 1.064 216 I HN -0.014 nan 8.210 nan 0.000 0.414 217 V N 0.709 120.785 119.914 0.271 0.000 2.231 217 V HA -0.400 3.720 4.120 -0.000 0.000 0.248 217 V C 2.669 178.912 176.094 0.249 0.000 1.054 217 V CA 2.286 64.755 62.300 0.281 0.000 1.015 217 V CB -0.833 31.122 31.823 0.221 0.000 0.638 217 V HN 0.581 nan 8.190 nan 0.000 0.444 218 C N -0.620 118.817 119.300 0.228 0.000 2.385 218 C HA -0.263 4.197 4.460 -0.000 0.000 0.275 218 C C 2.510 177.650 174.990 0.250 0.000 1.199 218 C CA 1.506 60.715 59.018 0.317 0.000 1.782 218 C CB -1.485 26.391 27.740 0.226 0.000 2.068 218 C HN 0.656 nan 8.230 nan 0.000 0.471 219 F N 0.658 120.604 119.950 -0.007 0.000 2.095 219 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 219 F C 2.002 177.632 175.800 -0.283 0.000 1.104 219 F CA 1.706 59.601 58.000 -0.174 0.000 1.232 219 F CB -0.540 38.269 39.000 -0.318 0.000 0.987 219 F HN 0.156 nan 8.300 nan 0.000 0.475 220 F N 0.461 120.450 119.950 0.065 0.000 2.186 220 F HA -0.059 4.468 4.527 -0.000 0.000 0.299 220 F C 2.493 178.110 175.800 -0.304 0.000 1.090 220 F CA 1.345 59.293 58.000 -0.087 0.000 1.307 220 F CB -0.776 38.242 39.000 0.032 0.000 1.019 220 F HN -0.182 nan 8.300 nan 0.000 0.489 221 R N -0.315 120.060 120.500 -0.207 0.000 2.120 221 R HA -0.200 4.140 4.340 -0.000 0.000 0.234 221 R C 2.116 177.971 176.300 -0.743 0.000 1.123 221 R CA 1.347 57.022 56.100 -0.708 0.000 0.975 221 R CB -0.423 29.459 30.300 -0.697 0.000 0.866 221 R HN 0.228 nan 8.270 nan 0.000 0.446 222 Q N 1.244 120.761 119.800 -0.472 0.000 2.049 222 Q HA -0.050 4.290 4.340 -0.000 0.000 0.198 222 Q C 1.940 177.597 176.000 -0.572 0.000 0.971 222 Q CA 1.427 57.009 55.803 -0.368 0.000 0.833 222 Q CB -0.285 28.302 28.738 -0.252 0.000 0.896 222 Q HN 0.317 nan 8.270 nan 0.000 0.434 223 L N 0.181 121.032 121.223 -0.619 0.000 2.079 223 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 223 L C 1.823 178.432 176.870 -0.435 0.000 1.081 223 L CA 1.579 56.070 54.840 -0.582 0.000 0.752 223 L CB -0.263 41.537 42.059 -0.432 0.000 0.896 223 L HN 0.210 nan 8.230 nan 0.000 0.433 224 K N -0.596 119.637 120.400 -0.279 0.000 2.505 224 K HA 0.007 4.327 4.320 -0.000 0.000 0.192 224 K C -0.222 176.523 176.600 0.242 0.000 1.025 224 K CA -0.035 56.252 56.287 -0.000 0.000 1.086 224 K CB 0.125 32.564 32.500 -0.102 0.000 0.840 224 K HN 0.057 nan 8.250 nan 0.000 0.514 225 F N -0.892 119.001 119.950 -0.096 0.000 3.018 225 F HA -0.307 4.220 4.527 -0.000 0.000 0.287 225 F C 0.909 176.743 175.800 0.058 0.000 0.813 225 F CA 0.525 58.517 58.000 -0.013 0.000 1.209 225 F CB -2.767 36.246 39.000 0.022 0.000 1.321 225 F HN 0.422 nan 8.300 nan 0.000 0.477 226 H N -1.953 117.031 119.070 -0.143 0.000 2.428 226 H HA 0.015 4.571 4.556 -0.000 0.000 0.296 226 H C 0.820 176.043 175.328 -0.174 0.000 1.062 226 H CA 0.529 56.438 56.048 -0.232 0.000 1.350 226 H CB 0.134 29.589 29.762 -0.512 0.000 1.403 226 H HN 0.095 nan 8.280 nan 0.000 0.533 227 F N 1.550 121.583 119.950 0.138 0.000 2.384 227 F HA 0.146 4.673 4.527 -0.000 0.000 0.338 227 F C 1.137 177.008 175.800 0.119 0.000 1.103 227 F CA -0.799 57.269 58.000 0.113 0.000 1.157 227 F CB 0.908 39.937 39.000 0.050 0.000 1.167 227 F HN -0.076 nan 8.300 nan 0.000 0.529 228 T N -2.410 112.369 114.554 0.375 0.000 2.923 228 T HA 0.312 4.662 4.350 -0.000 0.000 0.281 228 T C 1.019 175.901 174.700 0.304 0.000 0.995 228 T CA -0.171 62.089 62.100 0.267 0.000 0.985 228 T CB 1.280 70.270 68.868 0.203 0.000 1.114 228 T HN 0.543 nan 8.240 nan 0.000 0.548 229 S N 0.023 115.844 115.700 0.201 0.000 2.474 229 S HA -0.062 4.408 4.470 -0.000 0.000 0.235 229 S C 1.357 176.106 174.600 0.249 0.000 0.997 229 S CA 0.567 58.871 58.200 0.175 0.000 0.949 229 S CB -0.522 62.735 63.200 0.095 0.000 0.766 229 S HN 0.755 nan 8.310 nan 0.000 0.517 230 N N 0.172 118.985 118.700 0.188 0.000 2.210 230 N HA 0.088 4.828 4.740 -0.000 0.000 0.203 230 N C -0.751 174.696 175.510 -0.106 0.000 1.175 230 N CA 0.101 53.185 53.050 0.057 0.000 0.894 230 N CB 0.625 39.144 38.487 0.052 0.000 1.041 230 N HN 0.611 nan 8.380 nan 0.000 0.506 231 H N 0.416 119.417 119.070 -0.114 0.000 2.970 231 H HA 0.195 4.751 4.556 -0.000 0.000 0.315 231 H C -0.771 174.572 175.328 0.026 0.000 0.992 231 H CA -0.428 55.556 56.048 -0.107 0.000 1.363 231 H CB 0.215 30.001 29.762 0.041 0.000 1.532 231 H HN 0.182 nan 8.280 nan 0.000 0.514 232 H N 4.293 123.620 119.070 0.429 0.000 3.225 232 H HA -0.036 4.520 4.556 -0.000 0.000 0.205 232 H C -0.650 174.752 175.328 0.122 0.000 1.314 232 H CA -0.452 55.745 56.048 0.248 0.000 1.336 232 H CB -1.076 28.532 29.762 -0.257 0.000 2.276 232 H HN 0.558 nan 8.280 nan 0.000 0.535 233 F N 2.442 122.535 119.950 0.237 0.000 2.234 233 F HA 0.074 4.601 4.527 -0.000 0.000 0.299 233 F C 2.199 178.005 175.800 0.010 0.000 1.087 233 F CA 1.608 59.643 58.000 0.059 0.000 1.340 233 F CB 0.141 39.200 39.000 0.099 0.000 1.031 233 F HN 0.449 nan 8.300 nan 0.000 0.500 234 G N -0.186 108.626 108.800 0.020 0.000 2.432 234 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.219 234 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.219 234 G C 1.542 176.176 174.900 -0.443 0.000 1.135 234 G CA 0.818 45.858 45.100 -0.099 0.000 0.767 234 G HN 0.489 nan 8.290 nan 0.000 0.550 235 F N 1.189 120.791 119.950 -0.580 0.000 2.163 235 F HA 0.099 4.626 4.527 -0.000 0.000 0.297 235 F C 2.560 177.868 175.800 -0.819 0.000 1.094 235 F CA 1.701 59.230 58.000 -0.785 0.000 1.290 235 F CB 0.023 38.350 39.000 -1.120 0.000 1.017 235 F HN 0.212 nan 8.300 nan 0.000 0.483 236 E N 0.326 120.070 120.200 -0.759 0.000 2.047 236 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 236 E C 2.418 178.104 176.600 -1.523 0.000 0.987 236 E CA 0.945 56.717 56.400 -1.046 0.000 0.799 236 E CB -0.434 28.739 29.700 -0.879 0.000 0.752 236 E HN 0.492 nan 8.360 nan 0.000 0.449 237 A N 1.623 123.488 122.820 -1.592 0.000 1.873 237 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 237 A C 2.404 179.591 177.584 -0.661 0.000 1.193 237 A CA 2.124 53.527 52.037 -1.058 0.000 0.629 237 A CB -0.831 17.666 19.000 -0.837 0.000 0.826 237 A HN 0.322 nan 8.150 nan 0.000 0.447 238 A N -0.686 121.416 122.820 -1.196 0.000 2.019 238 A HA 0.222 4.542 4.320 -0.000 0.000 0.219 238 A C 2.392 179.617 177.584 -0.599 0.000 1.164 238 A CA 1.899 53.194 52.037 -1.237 0.000 0.644 238 A CB -0.779 17.092 19.000 -1.881 0.000 0.805 238 A HN 1.055 nan 8.150 nan 0.000 0.449 239 A N -0.924 121.439 122.820 -0.761 0.000 1.897 239 A HA -0.047 4.273 4.320 -0.000 0.000 0.215 239 A C 1.925 179.512 177.584 0.005 0.000 1.181 239 A CA 1.281 53.020 52.037 -0.497 0.000 0.620 239 A CB -0.720 17.880 19.000 -0.667 0.000 0.821 239 A HN 0.704 nan 8.150 nan 0.000 0.443 240 W N -1.221 120.041 121.300 -0.064 0.000 2.355 240 W HA -0.143 4.517 4.660 -0.000 0.000 0.309 240 W C 2.170 178.834 176.519 0.242 0.000 1.206 240 W CA 0.789 58.223 57.345 0.149 0.000 1.284 240 W CB -1.670 27.876 29.460 0.144 0.000 1.145 240 W HN 0.538 nan 8.180 nan 0.000 0.502 241 Y N -0.775 119.761 120.300 0.394 0.000 2.181 241 Y HA -0.262 4.288 4.550 -0.000 0.000 0.288 241 Y C 2.622 178.769 175.900 0.411 0.000 1.146 241 Y CA 2.045 60.406 58.100 0.435 0.000 1.164 241 Y CB -0.949 37.758 38.460 0.411 0.000 0.982 241 Y HN -0.015 nan 8.280 nan 0.000 0.515 242 W N 0.094 121.473 121.300 0.131 0.000 2.342 242 W HA -0.276 4.384 4.660 -0.000 0.000 0.297 242 W C 1.796 178.270 176.519 -0.076 0.000 1.213 242 W CA 2.169 59.475 57.345 -0.064 0.000 1.251 242 W CB -0.313 29.007 29.460 -0.234 0.000 1.136 242 W HN 0.264 nan 8.180 nan 0.000 0.526 243 H N -0.943 118.201 119.070 0.125 0.000 2.436 243 H HA -0.105 4.451 4.556 -0.000 0.000 0.294 243 H C 1.902 177.209 175.328 -0.035 0.000 1.048 243 H CA 1.368 57.429 56.048 0.022 0.000 1.353 243 H CB -1.146 28.697 29.762 0.135 0.000 1.414 243 H HN 0.262 nan 8.280 nan 0.000 0.536 244 F N 1.344 121.297 119.950 0.006 0.000 2.091 244 F HA -0.231 4.296 4.527 -0.000 0.000 0.299 244 F C 2.155 177.819 175.800 -0.227 0.000 1.103 244 F CA 1.157 59.089 58.000 -0.113 0.000 1.228 244 F CB -0.531 38.387 39.000 -0.137 0.000 0.984 244 F HN -0.145 nan 8.300 nan 0.000 0.477 245 V N 0.648 120.148 119.914 -0.691 0.000 2.515 245 V HA -0.268 3.852 4.120 -0.000 0.000 0.250 245 V C 2.119 177.911 176.094 -0.503 0.000 1.058 245 V CA 2.163 63.969 62.300 -0.822 0.000 1.064 245 V CB -0.744 30.610 31.823 -0.782 0.000 0.675 245 V HN 0.445 nan 8.190 nan 0.000 0.461 246 D N 0.147 120.255 120.400 -0.487 0.000 2.084 246 D HA -0.131 4.509 4.640 -0.000 0.000 0.196 246 D C 2.090 178.321 176.300 -0.115 0.000 0.985 246 D CA 1.543 55.373 54.000 -0.283 0.000 0.826 246 D CB -0.125 40.561 40.800 -0.190 0.000 0.978 246 D HN 0.239 nan 8.370 nan 0.000 0.456 247 V N 0.283 120.127 119.914 -0.117 0.000 2.343 247 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 247 V C 2.803 178.890 176.094 -0.010 0.000 1.051 247 V CA 1.317 63.606 62.300 -0.019 0.000 1.036 247 V CB -0.510 31.336 31.823 0.039 0.000 0.654 247 V HN 0.106 nan 8.190 nan 0.000 0.451 248 V N -0.503 119.234 119.914 -0.295 0.000 2.282 248 V HA -0.331 3.789 4.120 -0.000 0.000 0.249 248 V C 2.138 178.100 176.094 -0.220 0.000 1.057 248 V CA 2.576 64.651 62.300 -0.375 0.000 1.032 248 V CB -0.781 30.532 31.823 -0.850 0.000 0.645 248 V HN 0.807 nan 8.190 nan 0.000 0.447 249 W N 0.387 121.388 121.300 -0.499 0.000 2.335 249 W HA -0.205 4.455 4.660 -0.000 0.000 0.311 249 W C 2.159 178.600 176.519 -0.131 0.000 1.213 249 W CA 1.780 58.818 57.345 -0.512 0.000 1.274 249 W CB -0.287 28.882 29.460 -0.484 0.000 1.148 249 W HN 0.248 nan 8.180 nan 0.000 0.498 250 L N -0.459 120.706 121.223 -0.098 0.000 2.079 250 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 250 L C 2.507 179.271 176.870 -0.176 0.000 1.081 250 L CA 1.544 56.300 54.840 -0.141 0.000 0.752 250 L CB -1.069 40.944 42.059 -0.076 0.000 0.896 250 L HN -0.112 nan 8.230 nan 0.000 0.433 251 F N -0.400 119.441 119.950 -0.181 0.000 2.187 251 F HA -0.130 4.397 4.527 -0.000 0.000 0.295 251 F C 2.279 178.100 175.800 0.034 0.000 1.091 251 F CA 1.036 58.948 58.000 -0.146 0.000 1.308 251 F CB -0.249 38.511 39.000 -0.401 0.000 1.030 251 F HN -0.110 nan 8.300 nan 0.000 0.487 252 L N -1.335 119.988 121.223 0.167 0.000 2.012 252 L HA -0.282 4.058 4.340 -0.000 0.000 0.210 252 L C 2.375 179.125 176.870 -0.199 0.000 1.073 252 L CA 1.546 56.344 54.840 -0.070 0.000 0.748 252 L CB -0.843 41.018 42.059 -0.330 0.000 0.891 252 L HN 0.177 nan 8.230 nan 0.000 0.431 253 Y N 0.165 120.088 120.300 -0.630 0.000 2.114 253 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 253 Y C 2.392 178.308 175.900 0.028 0.000 1.143 253 Y CA 1.685 59.490 58.100 -0.491 0.000 1.135 253 Y CB -0.446 37.570 38.460 -0.740 0.000 0.980 253 Y HN -0.173 nan 8.280 nan 0.000 0.499 254 V N -0.599 119.333 119.914 0.030 0.000 2.261 254 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 254 V C 2.433 178.601 176.094 0.123 0.000 1.047 254 V CA 2.204 64.589 62.300 0.142 0.000 1.015 254 V CB -0.938 30.920 31.823 0.059 0.000 0.642 254 V HN 0.426 nan 8.190 nan 0.000 0.446 255 S N -0.324 115.443 115.700 0.111 0.000 2.338 255 S HA -0.049 4.421 4.470 -0.000 0.000 0.218 255 S C 1.849 176.423 174.600 -0.043 0.000 1.032 255 S CA 1.787 60.063 58.200 0.127 0.000 0.999 255 S CB -0.206 63.070 63.200 0.127 0.000 0.905 255 S HN 0.468 nan 8.310 nan 0.000 0.439 256 I N -1.022 119.326 120.570 -0.370 0.000 2.628 256 I HA 0.017 4.187 4.170 -0.000 0.000 0.255 256 I C 1.766 177.788 176.117 -0.158 0.000 1.119 256 I CA 0.796 61.716 61.300 -0.634 0.000 1.448 256 I CB -0.039 37.413 38.000 -0.915 0.000 1.133 256 I HN 0.233 nan 8.210 nan 0.000 0.438 257 Y N -1.005 119.233 120.300 -0.104 0.000 2.314 257 Y HA -0.165 4.385 4.550 -0.000 0.000 0.294 257 Y C 2.127 178.062 175.900 0.059 0.000 1.119 257 Y CA 1.203 59.308 58.100 0.008 0.000 1.179 257 Y CB -0.135 38.257 38.460 -0.114 0.000 1.025 257 Y HN 0.242 nan 8.280 nan 0.000 0.541 258 W N -1.009 120.225 121.300 -0.110 0.000 2.916 258 W HA -0.042 4.618 4.660 -0.000 0.000 0.289 258 W C 2.067 178.645 176.519 0.098 0.000 1.036 258 W CA 0.056 57.344 57.345 -0.095 0.000 1.776 258 W CB -1.466 27.814 29.460 -0.301 0.000 1.176 258 W HN 0.182 nan 8.180 nan 0.000 0.534 259 W N 1.636 122.899 121.300 -0.062 0.000 2.342 259 W HA -0.064 4.596 4.660 -0.000 0.000 0.297 259 W C 2.108 178.710 176.519 0.139 0.000 1.213 259 W CA 3.019 60.315 57.345 -0.080 0.000 1.251 259 W CB -0.681 28.745 29.460 -0.058 0.000 1.136 259 W HN 0.031 nan 8.180 nan 0.000 0.526 260 G N -0.090 108.955 108.800 0.408 0.000 3.181 260 G HA2 0.115 4.075 3.960 -0.000 0.000 0.219 260 G HA3 0.115 4.075 3.960 -0.000 0.000 0.219 260 G C 0.327 175.474 174.900 0.413 0.000 1.182 260 G CA 0.361 45.750 45.100 0.481 0.000 0.791 260 G HN 0.225 nan 8.290 nan 0.000 0.537 261 S N 0.000 115.816 115.700 0.194 0.000 2.498 261 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 261 S CA 0.000 58.275 58.200 0.125 0.000 1.107 261 S CB 0.000 63.299 63.200 0.166 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517