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_P 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 0.000 175.316 175.328 -0.019 0.000 0.993 3 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 3 H CB 0.000 29.759 29.762 -0.006 0.000 1.292 4 Q N 1.974 121.422 119.800 -0.588 0.000 2.354 4 Q HA 0.324 4.664 4.340 0.000 0.000 0.244 4 Q C -0.262 175.358 176.000 -0.634 0.000 0.969 4 Q CA 0.066 55.532 55.803 -0.562 0.000 0.885 4 Q CB 1.331 29.618 28.738 -0.751 0.000 1.241 4 Q HN 0.629 nan 8.270 nan 0.000 0.461 5 T N -1.592 112.755 114.554 -0.345 0.000 3.380 5 T HA 0.220 4.570 4.350 0.000 0.000 0.289 5 T C -0.624 174.005 174.700 -0.118 0.000 1.012 5 T CA -0.416 61.565 62.100 -0.199 0.000 0.944 5 T CB -0.546 68.294 68.868 -0.046 0.000 1.172 5 T HN 0.820 nan 8.240 nan 0.000 0.502 6 H N -1.009 118.042 119.070 -0.031 0.000 2.676 6 H HA 0.840 5.396 4.556 0.000 0.000 0.352 6 H C 0.749 176.035 175.328 -0.070 0.000 1.193 6 H CA -1.004 55.045 56.048 0.002 0.000 1.243 6 H CB 1.215 31.061 29.762 0.139 0.000 1.751 6 H HN 0.019 nan 8.280 nan 0.000 0.567 7 A N 0.727 123.518 122.820 -0.049 0.000 2.379 7 A HA 0.181 4.501 4.320 0.000 0.000 0.236 7 A C -0.637 176.885 177.584 -0.104 0.000 1.272 7 A CA -0.332 51.612 52.037 -0.155 0.000 0.886 7 A CB -1.041 17.797 19.000 -0.269 0.000 0.962 7 A HN 0.520 nan 8.150 nan 0.000 0.504 8 Y N -0.744 119.855 120.300 0.499 0.000 2.326 8 Y HA 0.314 4.864 4.550 0.000 0.000 0.324 8 Y C 0.831 176.944 175.900 0.356 0.000 1.291 8 Y CA -0.527 57.755 58.100 0.304 0.000 1.348 8 Y CB 0.409 38.916 38.460 0.079 0.000 1.294 8 Y HN 0.357 nan 8.280 nan 0.000 0.525 9 H N 3.219 122.480 119.070 0.317 0.000 2.594 9 H HA 0.301 4.857 4.556 0.000 0.000 0.304 9 H C -0.963 174.438 175.328 0.121 0.000 1.068 9 H CA -0.995 55.169 56.048 0.192 0.000 1.308 9 H CB 0.565 30.419 29.762 0.153 0.000 1.409 9 H HN 0.419 nan 8.280 nan 0.000 0.460 10 M N 6.401 126.092 119.600 0.152 0.000 2.094 10 M HA 0.132 4.612 4.480 0.000 0.000 0.348 10 M C -0.523 175.628 176.300 -0.248 0.000 1.267 10 M CA -0.628 54.655 55.300 -0.028 0.000 1.125 10 M CB 0.865 33.508 32.600 0.071 0.000 1.527 10 M HN 0.286 nan 8.290 nan 0.000 0.447 11 V N 4.655 124.334 119.914 -0.392 0.000 2.546 11 V HA 0.197 4.317 4.120 0.000 0.000 0.284 11 V C 0.786 176.746 176.094 -0.225 0.000 1.050 11 V CA -0.789 61.240 62.300 -0.453 0.000 0.981 11 V CB 0.817 32.403 31.823 -0.395 0.000 0.990 11 V HN 0.778 nan 8.190 nan 0.000 0.474 12 N N 4.114 122.718 118.700 -0.160 0.000 2.416 12 N HA 0.192 4.932 4.740 0.000 0.000 0.246 12 N C -2.497 172.915 175.510 -0.164 0.000 1.260 12 N CA -1.020 51.956 53.050 -0.123 0.000 0.897 12 N CB 0.233 38.671 38.487 -0.082 0.000 1.110 12 N HN 0.501 nan 8.380 nan 0.000 0.439 13 P HA -0.008 nan 4.420 nan 0.000 0.265 13 P C -0.951 176.191 177.300 -0.264 0.000 1.193 13 P CA 0.310 63.297 63.100 -0.188 0.000 0.765 13 P CB 0.715 32.326 31.700 -0.149 0.000 0.823 14 S N 2.808 118.300 115.700 -0.346 0.000 2.536 14 S HA 0.551 5.021 4.470 0.000 0.000 0.287 14 S C -1.819 172.408 174.600 -0.621 0.000 1.101 14 S CA -1.538 56.333 58.200 -0.547 0.000 0.950 14 S CB 1.054 63.901 63.200 -0.589 0.000 1.056 14 S HN 0.244 nan 8.310 nan 0.000 0.481 15 P HA 0.095 nan 4.420 nan 0.000 0.229 15 P C 0.715 177.720 177.300 -0.492 0.000 1.160 15 P CA 0.581 63.237 63.100 -0.741 0.000 0.777 15 P CB -0.049 31.101 31.700 -0.917 0.000 0.814 16 W N 0.428 121.562 121.300 -0.276 0.000 2.418 16 W HA 0.034 4.694 4.660 0.000 0.000 0.292 16 W C -0.556 175.872 176.519 -0.152 0.000 1.213 16 W CA -0.133 57.072 57.345 -0.233 0.000 1.283 16 W CB -2.105 27.154 29.460 -0.335 0.000 1.119 16 W HN 0.103 nan 8.180 nan 0.000 0.542 17 P HA -0.258 nan 4.420 nan 0.000 0.215 17 P C 1.779 179.132 177.300 0.087 0.000 1.157 17 P CA 1.570 64.686 63.100 0.027 0.000 0.874 17 P CB -0.238 31.389 31.700 -0.121 0.000 0.790 18 L N -0.631 120.597 121.223 0.008 0.000 2.056 18 L HA -0.107 4.233 4.340 0.000 0.000 0.207 18 L C 2.185 179.101 176.870 0.076 0.000 1.078 18 L CA 2.594 57.447 54.840 0.021 0.000 0.749 18 L CB -1.823 40.217 42.059 -0.031 0.000 0.901 18 L HN 0.044 nan 8.230 nan 0.000 0.433 19 T N -3.554 111.077 114.554 0.128 0.000 2.867 19 T HA -0.037 4.313 4.350 0.000 0.000 0.268 19 T C 1.989 176.783 174.700 0.157 0.000 1.057 19 T CA 0.797 62.997 62.100 0.167 0.000 1.136 19 T CB -1.448 67.589 68.868 0.283 0.000 0.874 19 T HN 0.397 nan 8.240 nan 0.000 0.466 20 G N 1.453 110.377 108.800 0.206 0.000 2.446 20 G HA2 0.013 3.973 3.960 0.000 0.000 0.217 20 G HA3 0.013 3.973 3.960 0.000 0.000 0.217 20 G C 1.918 176.881 174.900 0.105 0.000 1.168 20 G CA 0.930 46.127 45.100 0.161 0.000 0.771 20 G HN 0.744 nan 8.290 nan 0.000 0.551 21 A N 0.618 123.503 122.820 0.108 0.000 1.877 21 A HA 0.100 4.420 4.320 0.000 0.000 0.216 21 A C 2.464 180.084 177.584 0.060 0.000 1.186 21 A CA 1.322 53.405 52.037 0.076 0.000 0.620 21 A CB -0.463 18.577 19.000 0.068 0.000 0.822 21 A HN 0.345 nan 8.150 nan 0.000 0.443 22 L N 0.450 121.709 121.223 0.060 0.000 2.012 22 L HA -0.233 4.107 4.340 0.000 0.000 0.210 22 L C 3.064 179.961 176.870 0.046 0.000 1.073 22 L CA 1.781 56.650 54.840 0.049 0.000 0.748 22 L CB -0.767 41.320 42.059 0.046 0.000 0.891 22 L HN 0.650 nan 8.230 nan 0.000 0.431 23 S N 0.427 116.157 115.700 0.050 0.000 2.387 23 S HA -0.261 4.209 4.470 0.000 0.000 0.230 23 S C 2.102 176.721 174.600 0.032 0.000 1.035 23 S CA 1.244 59.465 58.200 0.036 0.000 1.014 23 S CB -0.414 62.806 63.200 0.032 0.000 0.836 23 S HN 0.390 nan 8.310 nan 0.000 0.466 24 A N 1.256 124.099 122.820 0.040 0.000 1.968 24 A HA 0.214 4.534 4.320 0.000 0.000 0.217 24 A C 2.209 179.820 177.584 0.045 0.000 1.169 24 A CA 1.278 53.340 52.037 0.041 0.000 0.638 24 A CB -0.745 18.282 19.000 0.046 0.000 0.812 24 A HN 0.604 nan 8.150 nan 0.000 0.446 25 L N -0.086 121.163 121.223 0.043 0.000 2.056 25 L HA -0.072 4.268 4.340 0.000 0.000 0.207 25 L C 2.177 179.071 176.870 0.040 0.000 1.078 25 L CA 1.689 56.555 54.840 0.043 0.000 0.749 25 L CB -0.462 41.620 42.059 0.039 0.000 0.901 25 L HN 0.385 nan 8.230 nan 0.000 0.433 26 L N -1.417 119.825 121.223 0.033 0.000 2.093 26 L HA -0.199 4.141 4.340 0.000 0.000 0.208 26 L C 2.577 179.459 176.870 0.021 0.000 1.085 26 L CA 1.497 56.352 54.840 0.025 0.000 0.755 26 L CB -0.584 41.486 42.059 0.018 0.000 0.904 26 L HN 0.331 nan 8.230 nan 0.000 0.435 27 M N -0.372 119.240 119.600 0.020 0.000 2.132 27 M HA -0.142 4.338 4.480 0.000 0.000 0.263 27 M C 2.508 178.823 176.300 0.026 0.000 1.065 27 M CA 2.286 57.593 55.300 0.012 0.000 1.122 27 M CB -0.630 31.980 32.600 0.017 0.000 1.365 27 M HN 0.449 nan 8.290 nan 0.000 0.411 28 T N -2.484 112.100 114.554 0.050 0.000 2.770 28 T HA -0.034 4.316 4.350 0.000 0.000 0.263 28 T C 1.969 176.717 174.700 0.081 0.000 1.039 28 T CA 1.511 63.653 62.100 0.071 0.000 1.142 28 T CB -0.597 68.322 68.868 0.085 0.000 0.868 28 T HN 0.186 nan 8.240 nan 0.000 0.435 29 S N 1.528 117.273 115.700 0.075 0.000 2.378 29 S HA -0.088 4.382 4.470 0.000 0.000 0.229 29 S C 2.339 176.993 174.600 0.091 0.000 1.052 29 S CA 1.657 59.908 58.200 0.085 0.000 1.084 29 S CB -1.198 62.037 63.200 0.058 0.000 0.950 29 S HN 0.804 nan 8.310 nan 0.000 0.440 30 G N 0.573 109.406 108.800 0.055 0.000 2.403 30 G HA2 -0.051 3.909 3.960 0.000 0.000 0.216 30 G HA3 -0.051 3.909 3.960 0.000 0.000 0.216 30 G C 1.362 176.285 174.900 0.038 0.000 1.154 30 G CA 0.374 45.500 45.100 0.042 0.000 0.784 30 G HN 0.442 nan 8.290 nan 0.000 0.538 31 L N 0.613 121.828 121.223 -0.014 0.000 2.083 31 L HA -0.088 4.252 4.340 0.000 0.000 0.209 31 L C 3.202 179.982 176.870 -0.149 0.000 1.083 31 L CA 1.480 56.227 54.840 -0.155 0.000 0.752 31 L CB -0.716 41.216 42.059 -0.212 0.000 0.899 31 L HN 0.173 nan 8.230 nan 0.000 0.433 32 T N -0.505 114.104 114.554 0.092 0.000 2.635 32 T HA -0.298 4.052 4.350 0.000 0.000 0.267 32 T C 1.853 176.777 174.700 0.373 0.000 1.040 32 T CA 1.676 63.952 62.100 0.294 0.000 1.156 32 T CB -0.244 68.809 68.868 0.309 0.000 0.863 32 T HN 0.098 nan 8.240 nan 0.000 0.430 33 M N -0.177 119.635 119.600 0.353 0.000 2.106 33 M HA -0.039 4.441 4.480 0.000 0.000 0.259 33 M C 1.818 178.338 176.300 0.366 0.000 1.068 33 M CA 1.300 56.860 55.300 0.433 0.000 1.100 33 M CB -0.795 31.961 32.600 0.260 0.000 1.351 33 M HN 0.474 nan 8.290 nan 0.000 0.404 34 W N -0.416 120.905 121.300 0.035 0.000 2.355 34 W HA -0.193 4.467 4.660 0.000 0.000 0.309 34 W C 1.750 178.281 176.519 0.021 0.000 1.206 34 W CA 1.449 58.776 57.345 -0.030 0.000 1.284 34 W CB -0.707 28.653 29.460 -0.167 0.000 1.145 34 W HN 0.185 nan 8.180 nan 0.000 0.502 35 F N -1.361 118.503 119.950 -0.144 0.000 2.407 35 F HA -0.071 4.456 4.527 0.000 0.000 0.299 35 F C 2.256 177.630 175.800 -0.710 0.000 1.097 35 F CA 1.450 59.124 58.000 -0.544 0.000 1.422 35 F CB -0.879 37.810 39.000 -0.519 0.000 1.067 35 F HN 0.069 nan 8.300 nan 0.000 0.539 36 H N -3.990 115.040 119.070 -0.067 0.000 3.583 36 H HA 0.210 4.766 4.556 0.000 0.000 0.251 36 H C 0.219 175.136 175.328 -0.684 0.000 1.060 36 H CA 0.313 56.095 56.048 -0.443 0.000 1.159 36 H CB 0.430 29.738 29.762 -0.756 0.000 1.496 36 H HN 0.095 nan 8.280 nan 0.000 0.540 37 F N 1.011 121.063 119.950 0.169 0.000 2.790 37 F HA 0.202 4.729 4.527 0.000 0.000 0.371 37 F C 0.588 176.450 175.800 0.104 0.000 1.293 37 F CA -1.086 56.988 58.000 0.123 0.000 1.205 37 F CB -0.079 38.993 39.000 0.120 0.000 1.047 37 F HN -0.173 nan 8.300 nan 0.000 0.510 38 N N 2.262 121.058 118.700 0.160 0.000 2.913 38 N HA -0.261 4.479 4.740 0.000 0.000 0.301 38 N C -0.488 175.152 175.510 0.218 0.000 1.061 38 N CA 0.866 54.002 53.050 0.143 0.000 0.827 38 N CB -0.361 38.178 38.487 0.086 0.000 0.971 38 N HN 0.350 nan 8.380 nan 0.000 0.606 39 S N 1.826 117.705 115.700 0.298 0.000 2.542 39 S HA 0.427 4.897 4.470 0.000 0.000 0.276 39 S C 0.368 175.121 174.600 0.256 0.000 1.148 39 S CA -0.792 57.557 58.200 0.248 0.000 0.886 39 S CB 0.789 64.098 63.200 0.182 0.000 1.109 39 S HN 0.289 nan 8.310 nan 0.000 0.458 40 M N 2.772 122.448 119.600 0.126 0.000 2.383 40 M HA 0.101 4.581 4.480 0.000 0.000 0.247 40 M C 1.403 177.677 176.300 -0.044 0.000 1.117 40 M CA 0.020 55.291 55.300 -0.047 0.000 0.995 40 M CB -0.404 32.098 32.600 -0.164 0.000 1.480 40 M HN 0.689 nan 8.290 nan 0.000 0.485 41 T N 1.899 116.461 114.554 0.013 0.000 2.569 41 T HA -0.144 4.206 4.350 0.000 0.000 0.263 41 T C 1.840 176.535 174.700 -0.008 0.000 1.074 41 T CA 1.343 63.444 62.100 0.002 0.000 1.176 41 T CB -0.291 68.589 68.868 0.021 0.000 0.863 41 T HN 0.343 nan 8.240 nan 0.000 0.410 42 L N 0.379 121.608 121.223 0.010 0.000 2.043 42 L HA -0.120 4.220 4.340 0.000 0.000 0.212 42 L C 2.489 179.349 176.870 -0.016 0.000 1.075 42 L CA 0.916 55.760 54.840 0.006 0.000 0.752 42 L CB -0.458 41.617 42.059 0.027 0.000 0.891 42 L HN 0.230 nan 8.230 nan 0.000 0.432 43 L N -0.861 120.339 121.223 -0.037 0.000 2.046 43 L HA -0.237 4.103 4.340 0.000 0.000 0.208 43 L C 2.443 179.256 176.870 -0.095 0.000 1.077 43 L CA 1.846 56.636 54.840 -0.084 0.000 0.747 43 L CB -0.401 41.555 42.059 -0.171 0.000 0.896 43 L HN 0.171 nan 8.230 nan 0.000 0.432 44 M N -0.723 118.819 119.600 -0.098 0.000 2.159 44 M HA -0.151 4.329 4.480 0.000 0.000 0.263 44 M C 2.390 178.658 176.300 -0.053 0.000 1.063 44 M CA 1.653 56.902 55.300 -0.085 0.000 1.110 44 M CB -1.083 31.471 32.600 -0.077 0.000 1.374 44 M HN 0.300 nan 8.290 nan 0.000 0.411 45 I N -0.319 120.230 120.570 -0.036 0.000 2.179 45 I HA -0.198 3.972 4.170 0.000 0.000 0.242 45 I C 2.604 178.711 176.117 -0.017 0.000 1.088 45 I CA 1.407 62.695 61.300 -0.020 0.000 1.357 45 I CB -1.114 36.880 38.000 -0.009 0.000 1.051 45 I HN 0.321 nan 8.210 nan 0.000 0.409 46 G N 1.233 110.023 108.800 -0.017 0.000 2.446 46 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 46 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 46 G C 1.725 176.615 174.900 -0.017 0.000 1.168 46 G CA 0.657 45.751 45.100 -0.010 0.000 0.771 46 G HN 0.259 nan 8.290 nan 0.000 0.551 47 L N 0.377 121.580 121.223 -0.033 0.000 2.012 47 L HA -0.132 4.208 4.340 0.000 0.000 0.210 47 L C 3.258 180.109 176.870 -0.031 0.000 1.073 47 L CA 1.781 56.599 54.840 -0.036 0.000 0.748 47 L CB -0.941 41.084 42.059 -0.057 0.000 0.891 47 L HN 0.206 nan 8.230 nan 0.000 0.431 48 T N -1.131 113.403 114.554 -0.033 0.000 2.652 48 T HA -0.197 4.153 4.350 0.000 0.000 0.267 48 T C 1.848 176.533 174.700 -0.025 0.000 1.039 48 T CA 2.083 64.164 62.100 -0.032 0.000 1.153 48 T CB -0.535 68.314 68.868 -0.032 0.000 0.863 48 T HN 0.560 nan 8.240 nan 0.000 0.428 49 T N 0.396 114.943 114.554 -0.012 0.000 2.995 49 T HA -0.041 4.309 4.350 0.000 0.000 0.269 49 T C 1.814 176.512 174.700 -0.004 0.000 1.091 49 T CA 1.220 63.322 62.100 0.002 0.000 1.128 49 T CB -0.444 68.439 68.868 0.024 0.000 0.891 49 T HN 0.326 nan 8.240 nan 0.000 0.492 50 N N 0.859 119.552 118.700 -0.012 0.000 2.135 50 N HA -0.037 4.703 4.740 0.000 0.000 0.186 50 N C 1.909 177.390 175.510 -0.047 0.000 1.027 50 N CA 1.179 54.214 53.050 -0.025 0.000 0.849 50 N CB -0.302 38.174 38.487 -0.019 0.000 1.002 50 N HN 0.159 nan 8.380 nan 0.000 0.425 51 M N 0.149 119.729 119.600 -0.033 0.000 2.132 51 M HA -0.017 4.463 4.480 0.000 0.000 0.263 51 M C 2.035 178.318 176.300 -0.028 0.000 1.065 51 M CA 0.942 56.228 55.300 -0.023 0.000 1.122 51 M CB -1.161 31.428 32.600 -0.019 0.000 1.365 51 M HN 0.230 nan 8.290 nan 0.000 0.411 52 L N -0.450 120.742 121.223 -0.051 0.000 2.012 52 L HA -0.236 4.104 4.340 0.000 0.000 0.210 52 L C 2.503 179.275 176.870 -0.163 0.000 1.073 52 L CA 1.455 56.248 54.840 -0.078 0.000 0.748 52 L CB -1.158 40.858 42.059 -0.072 0.000 0.891 52 L HN 0.298 nan 8.230 nan 0.000 0.431 53 T N -0.188 114.279 114.554 -0.146 0.000 2.607 53 T HA -0.287 4.063 4.350 0.000 0.000 0.267 53 T C 1.917 176.451 174.700 -0.278 0.000 1.049 53 T CA 1.836 63.831 62.100 -0.175 0.000 1.162 53 T CB -0.269 68.601 68.868 0.003 0.000 0.863 53 T HN 0.226 nan 8.240 nan 0.000 0.424 54 M N -0.372 119.047 119.600 -0.302 0.000 2.073 54 M HA -0.149 4.331 4.480 0.000 0.000 0.258 54 M C 2.226 178.332 176.300 -0.323 0.000 1.070 54 M CA 1.969 56.933 55.300 -0.559 0.000 1.103 54 M CB -0.629 31.740 32.600 -0.385 0.000 1.321 54 M HN 0.290 nan 8.290 nan 0.000 0.405 55 Y N 1.267 121.455 120.300 -0.186 0.000 2.081 55 Y HA -0.333 4.217 4.550 0.000 0.000 0.280 55 Y C 2.417 178.211 175.900 -0.177 0.000 1.163 55 Y CA 2.166 60.206 58.100 -0.099 0.000 1.135 55 Y CB -0.392 38.006 38.460 -0.103 0.000 0.970 55 Y HN 0.258 nan 8.280 nan 0.000 0.498 56 Q N -1.267 118.277 119.800 -0.426 0.000 2.167 56 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 56 Q C 2.065 177.728 176.000 -0.563 0.000 0.970 56 Q CA 1.277 56.685 55.803 -0.658 0.000 0.855 56 Q CB -0.547 27.432 28.738 -1.266 0.000 0.911 56 Q HN 0.665 nan 8.270 nan 0.000 0.438 57 W N 0.275 121.084 121.300 -0.818 0.000 2.354 57 W HA -0.195 4.465 4.660 0.000 0.000 0.315 57 W C 1.255 177.639 176.519 -0.224 0.000 1.206 57 W CA 1.092 58.167 57.345 -0.450 0.000 1.290 57 W CB -0.522 28.610 29.460 -0.547 0.000 1.152 57 W HN 0.287 nan 8.180 nan 0.000 0.489 58 W N 0.799 122.151 121.300 0.087 0.000 2.436 58 W HA -0.032 4.628 4.660 0.000 0.000 0.284 58 W C 2.477 178.948 176.519 -0.079 0.000 1.225 58 W CA 1.053 58.391 57.345 -0.012 0.000 1.271 58 W CB -1.331 28.036 29.460 -0.156 0.000 1.114 58 W HN 0.005 nan 8.180 nan 0.000 0.559 59 R N 0.968 121.446 120.500 -0.037 0.000 2.113 59 R HA -0.217 4.123 4.340 0.000 0.000 0.244 59 R C 1.424 177.741 176.300 0.030 0.000 1.142 59 R CA 2.447 58.470 56.100 -0.128 0.000 0.953 59 R CB -0.496 29.578 30.300 -0.377 0.000 0.860 59 R HN -0.014 nan 8.270 nan 0.000 0.438 60 D N -0.410 120.053 120.400 0.106 0.000 2.183 60 D HA -0.067 4.573 4.640 0.000 0.000 0.203 60 D C 1.917 178.321 176.300 0.173 0.000 0.969 60 D CA 0.731 54.827 54.000 0.160 0.000 0.842 60 D CB 0.029 40.961 40.800 0.220 0.000 0.957 60 D HN 0.101 nan 8.370 nan 0.000 0.484 61 V N 0.885 120.948 119.914 0.248 0.000 2.427 61 V HA -0.177 3.943 4.120 0.000 0.000 0.248 61 V C 2.369 178.494 176.094 0.051 0.000 1.051 61 V CA 1.000 63.458 62.300 0.263 0.000 1.048 61 V CB -0.229 31.850 31.823 0.427 0.000 0.666 61 V HN 0.184 nan 8.190 nan 0.000 0.456 62 I N -0.602 119.958 120.570 -0.017 0.000 2.286 62 I HA -0.180 3.990 4.170 0.000 0.000 0.245 62 I C 2.713 178.548 176.117 -0.471 0.000 1.104 62 I CA 1.287 62.437 61.300 -0.250 0.000 1.397 62 I CB -0.335 37.536 38.000 -0.214 0.000 1.072 62 I HN 0.164 nan 8.210 nan 0.000 0.417 63 R N 0.704 121.071 120.500 -0.222 0.000 2.091 63 R HA -0.209 4.131 4.340 0.000 0.000 0.238 63 R C 2.111 178.401 176.300 -0.017 0.000 1.136 63 R CA 1.661 57.731 56.100 -0.050 0.000 0.959 63 R CB -0.279 30.122 30.300 0.169 0.000 0.856 63 R HN 0.415 nan 8.270 nan 0.000 0.437 64 E N -0.369 119.843 120.200 0.020 0.000 2.204 64 E HA -0.129 4.221 4.350 0.000 0.000 0.194 64 E C 1.907 178.464 176.600 -0.072 0.000 0.989 64 E CA 1.453 57.921 56.400 0.113 0.000 0.824 64 E CB 0.203 30.029 29.700 0.209 0.000 0.756 64 E HN 0.385 nan 8.360 nan 0.000 0.477 65 S N -0.718 114.773 115.700 -0.349 0.000 2.541 65 S HA 0.013 4.483 4.470 0.000 0.000 0.219 65 S C 2.148 176.501 174.600 -0.413 0.000 1.025 65 S CA 0.581 58.430 58.200 -0.586 0.000 0.917 65 S CB -0.289 62.237 63.200 -1.122 0.000 0.859 65 S HN -0.012 nan 8.310 nan 0.000 0.584 66 T N 1.713 115.956 114.554 -0.520 0.000 2.737 66 T HA 0.196 4.546 4.350 0.000 0.000 0.265 66 T C 1.339 175.904 174.700 -0.225 0.000 1.038 66 T CA 1.391 63.188 62.100 -0.506 0.000 1.144 66 T CB -0.496 67.820 68.868 -0.921 0.000 0.866 66 T HN 0.460 nan 8.240 nan 0.000 0.434 67 F N 0.747 120.581 119.950 -0.194 0.000 2.374 67 F HA 0.147 4.674 4.527 0.000 0.000 0.291 67 F C 2.658 178.394 175.800 -0.107 0.000 1.084 67 F CA 0.078 57.995 58.000 -0.138 0.000 1.413 67 F CB 0.022 38.958 39.000 -0.107 0.000 1.099 67 F HN 0.064 nan 8.300 nan 0.000 0.534 68 Q N -0.111 119.727 119.800 0.063 0.000 2.396 68 Q HA 0.214 4.554 4.340 0.000 0.000 0.209 68 Q C 1.385 177.225 176.000 -0.266 0.000 0.906 68 Q CA 0.567 56.338 55.803 -0.053 0.000 0.927 68 Q CB 1.028 29.810 28.738 0.074 0.000 1.069 68 Q HN 0.485 nan 8.270 nan 0.000 0.523 69 G N 0.741 109.413 108.800 -0.213 0.000 2.141 69 G HA2 -0.239 3.721 3.960 0.000 0.000 0.242 69 G HA3 -0.239 3.721 3.960 0.000 0.000 0.242 69 G C 0.391 175.163 174.900 -0.214 0.000 0.982 69 G CA 0.155 45.136 45.100 -0.199 0.000 0.662 69 G HN 0.411 nan 8.290 nan 0.000 0.527 70 H N 0.018 119.031 119.070 -0.095 0.000 2.551 70 H HA 0.069 4.625 4.556 0.000 0.000 0.266 70 H C 0.687 176.065 175.328 0.084 0.000 0.977 70 H CA 0.638 56.606 56.048 -0.134 0.000 1.163 70 H CB 0.233 29.627 29.762 -0.613 0.000 1.381 70 H HN 0.657 nan 8.280 nan 0.000 0.581 71 H N 2.158 121.255 119.070 0.044 0.000 2.820 71 H HA 0.082 4.638 4.556 0.000 0.000 0.248 71 H C 0.528 175.948 175.328 0.154 0.000 1.714 71 H CA -0.444 55.686 56.048 0.137 0.000 1.334 71 H CB 0.272 30.172 29.762 0.231 0.000 1.693 71 H HN 0.221 nan 8.280 nan 0.000 0.548 72 T N -0.385 114.255 114.554 0.143 0.000 2.766 72 T HA 0.023 4.373 4.350 0.000 0.000 0.295 72 T C -1.519 173.176 174.700 -0.007 0.000 1.024 72 T CA -1.725 60.405 62.100 0.051 0.000 1.018 72 T CB 1.175 70.033 68.868 -0.016 0.000 1.002 72 T HN 0.146 nan 8.240 nan 0.000 0.532 73 P HA -0.077 nan 4.420 nan 0.000 0.217 73 P C 1.581 178.834 177.300 -0.078 0.000 1.148 73 P CA 1.511 64.560 63.100 -0.085 0.000 0.828 73 P CB -0.286 31.375 31.700 -0.064 0.000 0.783 74 A N -0.997 121.770 122.820 -0.089 0.000 1.930 74 A HA -0.119 4.201 4.320 0.000 0.000 0.217 74 A C 2.302 179.897 177.584 0.019 0.000 1.175 74 A CA 1.467 53.465 52.037 -0.064 0.000 0.627 74 A CB -1.512 17.280 19.000 -0.347 0.000 0.815 74 A HN 0.032 nan 8.150 nan 0.000 0.443 75 V N -0.066 119.834 119.914 -0.023 0.000 2.453 75 V HA -0.256 3.864 4.120 0.000 0.000 0.247 75 V C 2.676 178.689 176.094 -0.136 0.000 1.048 75 V CA 2.211 64.508 62.300 -0.005 0.000 1.049 75 V CB -0.567 31.240 31.823 -0.026 0.000 0.672 75 V HN 0.796 nan 8.190 nan 0.000 0.457 76 Q N -0.431 119.272 119.800 -0.162 0.000 2.187 76 Q HA -0.164 4.176 4.340 0.000 0.000 0.199 76 Q C 2.366 178.160 176.000 -0.343 0.000 0.957 76 Q CA 1.144 56.782 55.803 -0.274 0.000 0.857 76 Q CB -0.009 28.598 28.738 -0.218 0.000 0.929 76 Q HN 0.429 nan 8.270 nan 0.000 0.453 77 K N -0.201 120.081 120.400 -0.197 0.000 2.097 77 K HA -0.083 4.237 4.320 0.000 0.000 0.205 77 K C 1.931 178.434 176.600 -0.162 0.000 1.050 77 K CA 1.202 57.368 56.287 -0.202 0.000 0.938 77 K CB -0.324 32.136 32.500 -0.066 0.000 0.718 77 K HN 0.376 nan 8.250 nan 0.000 0.442 78 G N 1.466 110.279 108.800 0.023 0.000 2.440 78 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 78 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 78 G C 1.614 176.540 174.900 0.043 0.000 1.154 78 G CA 0.562 45.759 45.100 0.161 0.000 0.767 78 G HN 0.204 nan 8.290 nan 0.000 0.552 79 L N -0.140 120.983 121.223 -0.166 0.000 2.131 79 L HA -0.069 4.271 4.340 0.000 0.000 0.210 79 L C 3.141 179.787 176.870 -0.373 0.000 1.092 79 L CA 0.883 55.558 54.840 -0.274 0.000 0.759 79 L CB -0.332 41.416 42.059 -0.517 0.000 0.903 79 L HN 0.167 nan 8.230 nan 0.000 0.435 80 R N -0.847 119.320 120.500 -0.556 0.000 2.097 80 R HA -0.235 4.105 4.340 0.000 0.000 0.236 80 R C 2.329 178.760 176.300 0.218 0.000 1.135 80 R CA 2.095 58.179 56.100 -0.027 0.000 0.934 80 R CB -0.808 29.449 30.300 -0.072 0.000 0.846 80 R HN 0.203 nan 8.270 nan 0.000 0.431 81 Y N 0.212 120.602 120.300 0.149 0.000 2.114 81 Y HA -0.199 4.351 4.550 0.000 0.000 0.282 81 Y C 2.685 178.692 175.900 0.178 0.000 1.165 81 Y CA 1.604 59.788 58.100 0.140 0.000 1.148 81 Y CB -1.168 37.340 38.460 0.080 0.000 0.972 81 Y HN 0.246 nan 8.280 nan 0.000 0.504 82 G N -1.126 107.871 108.800 0.329 0.000 2.422 82 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 82 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 82 G C 1.678 176.793 174.900 0.359 0.000 1.146 82 G CA 1.131 46.402 45.100 0.285 0.000 0.769 82 G HN 0.305 nan 8.290 nan 0.000 0.547 83 M N 0.487 120.363 119.600 0.459 0.000 2.132 83 M HA 0.189 4.669 4.480 0.000 0.000 0.263 83 M C 2.342 178.966 176.300 0.541 0.000 1.065 83 M CA 1.032 56.676 55.300 0.573 0.000 1.122 83 M CB -0.390 32.680 32.600 0.782 0.000 1.365 83 M HN 0.233 nan 8.290 nan 0.000 0.411 84 I N -0.532 120.318 120.570 0.467 0.000 2.163 84 I HA -0.355 3.815 4.170 0.000 0.000 0.243 84 I C 2.094 178.330 176.117 0.199 0.000 1.085 84 I CA 1.336 62.786 61.300 0.251 0.000 1.347 84 I CB -0.610 37.464 38.000 0.123 0.000 1.044 84 I HN 0.285 nan 8.210 nan 0.000 0.408 85 L N -0.386 120.973 121.223 0.227 0.000 2.079 85 L HA -0.256 4.084 4.340 0.000 0.000 0.210 85 L C 2.572 179.548 176.870 0.176 0.000 1.081 85 L CA 1.417 56.361 54.840 0.173 0.000 0.752 85 L CB -0.703 41.461 42.059 0.174 0.000 0.896 85 L HN 0.220 nan 8.230 nan 0.000 0.433 86 F N 0.675 120.699 119.950 0.123 0.000 2.146 86 F HA -0.163 4.364 4.527 0.000 0.000 0.298 86 F C 2.257 178.088 175.800 0.053 0.000 1.096 86 F CA 1.250 59.310 58.000 0.100 0.000 1.275 86 F CB -0.175 38.907 39.000 0.136 0.000 1.008 86 F HN -0.121 nan 8.300 nan 0.000 0.480 87 I N 0.053 120.582 120.570 -0.067 0.000 2.286 87 I HA -0.330 3.840 4.170 0.000 0.000 0.248 87 I C 2.381 178.292 176.117 -0.343 0.000 1.115 87 I CA 1.321 62.411 61.300 -0.349 0.000 1.392 87 I CB -0.437 37.489 38.000 -0.125 0.000 1.065 87 I HN 0.162 nan 8.210 nan 0.000 0.418 88 I N 0.453 120.938 120.570 -0.140 0.000 2.208 88 I HA -0.325 3.845 4.170 0.000 0.000 0.245 88 I C 2.748 178.811 176.117 -0.091 0.000 1.097 88 I CA 1.865 63.116 61.300 -0.082 0.000 1.363 88 I CB -0.375 37.612 38.000 -0.021 0.000 1.051 88 I HN 0.337 nan 8.210 nan 0.000 0.413 89 S N 0.052 115.673 115.700 -0.132 0.000 2.423 89 S HA -0.136 4.334 4.470 0.000 0.000 0.231 89 S C 1.750 176.290 174.600 -0.101 0.000 1.014 89 S CA 0.842 58.982 58.200 -0.100 0.000 0.965 89 S CB -0.284 62.857 63.200 -0.099 0.000 0.785 89 S HN 0.431 nan 8.310 nan 0.000 0.495 90 E N 0.700 120.760 120.200 -0.234 0.000 2.216 90 E HA 0.048 4.398 4.350 0.000 0.000 0.192 90 E C 2.126 178.910 176.600 0.307 0.000 0.988 90 E CA 0.694 57.054 56.400 -0.066 0.000 0.834 90 E CB -0.140 29.334 29.700 -0.377 0.000 0.772 90 E HN 0.462 nan 8.360 nan 0.000 0.479 91 V N 1.691 121.704 119.914 0.164 0.000 2.407 91 V HA -0.178 3.942 4.120 0.000 0.000 0.245 91 V C 2.353 178.588 176.094 0.234 0.000 1.041 91 V CA 0.898 63.379 62.300 0.301 0.000 1.040 91 V CB -0.263 31.628 31.823 0.113 0.000 0.671 91 V HN 0.256 nan 8.190 nan 0.000 0.455 92 L N -0.976 120.330 121.223 0.138 0.000 2.083 92 L HA -0.188 4.152 4.340 0.000 0.000 0.209 92 L C 2.362 179.321 176.870 0.148 0.000 1.083 92 L CA 2.155 57.066 54.840 0.119 0.000 0.752 92 L CB -1.220 40.880 42.059 0.069 0.000 0.899 92 L HN 0.387 nan 8.230 nan 0.000 0.433 93 F N 0.519 120.455 119.950 -0.023 0.000 2.069 93 F HA -0.251 4.276 4.527 0.000 0.000 0.298 93 F C 2.395 178.098 175.800 -0.161 0.000 1.113 93 F CA 1.446 59.349 58.000 -0.162 0.000 1.214 93 F CB -0.648 38.243 39.000 -0.181 0.000 0.978 93 F HN -0.085 nan 8.300 nan 0.000 0.474 94 F N 0.165 120.220 119.950 0.175 0.000 2.216 94 F HA -0.181 4.346 4.527 0.000 0.000 0.300 94 F C 2.503 178.485 175.800 0.303 0.000 1.085 94 F CA 1.798 59.956 58.000 0.263 0.000 1.326 94 F CB -1.113 38.106 39.000 0.365 0.000 1.027 94 F HN -0.130 nan 8.300 nan 0.000 0.497 95 T N -0.653 114.102 114.554 0.334 0.000 2.759 95 T HA -0.173 4.177 4.350 0.000 0.000 0.269 95 T C 2.330 177.176 174.700 0.243 0.000 1.042 95 T CA 1.372 63.638 62.100 0.276 0.000 1.140 95 T CB -0.936 68.007 68.868 0.124 0.000 0.864 95 T HN 0.466 nan 8.240 nan 0.000 0.455 96 G N 0.618 109.397 108.800 -0.035 0.000 2.418 96 G HA2 -0.143 3.817 3.960 0.000 0.000 0.217 96 G HA3 -0.143 3.817 3.960 0.000 0.000 0.217 96 G C 1.189 175.941 174.900 -0.248 0.000 1.158 96 G CA 0.423 45.404 45.100 -0.199 0.000 0.771 96 G HN 0.463 nan 8.290 nan 0.000 0.545 97 F N 0.188 120.099 119.950 -0.065 0.000 2.171 97 F HA 0.134 4.661 4.527 0.000 0.000 0.300 97 F C 2.322 178.130 175.800 0.013 0.000 1.090 97 F CA 0.440 58.390 58.000 -0.083 0.000 1.293 97 F CB -0.731 38.138 39.000 -0.220 0.000 1.013 97 F HN 0.065 nan 8.300 nan 0.000 0.486 98 F N -1.437 118.704 119.950 0.318 0.000 2.134 98 F HA -0.232 4.295 4.527 0.000 0.000 0.299 98 F C 2.338 178.425 175.800 0.478 0.000 1.097 98 F CA 1.216 59.431 58.000 0.358 0.000 1.264 98 F CB -0.891 38.293 39.000 0.306 0.000 1.001 98 F HN 0.031 nan 8.300 nan 0.000 0.479 99 W N 1.359 122.859 121.300 0.334 0.000 2.335 99 W HA -0.239 4.421 4.660 0.000 0.000 0.311 99 W C 2.411 179.032 176.519 0.170 0.000 1.213 99 W CA 2.028 59.500 57.345 0.212 0.000 1.274 99 W CB -1.063 28.441 29.460 0.072 0.000 1.148 99 W HN 0.007 nan 8.180 nan 0.000 0.498 100 A N -0.333 122.685 122.820 0.331 0.000 1.933 100 A HA -0.204 4.116 4.320 0.000 0.000 0.218 100 A C 1.975 179.684 177.584 0.209 0.000 1.175 100 A CA 1.629 53.772 52.037 0.176 0.000 0.628 100 A CB -1.418 17.641 19.000 0.099 0.000 0.814 100 A HN 0.333 nan 8.150 nan 0.000 0.444 101 F N -0.712 119.270 119.950 0.053 0.000 2.084 101 F HA -0.108 4.419 4.527 0.000 0.000 0.296 101 F C 2.076 177.753 175.800 -0.204 0.000 1.111 101 F CA 1.400 59.313 58.000 -0.144 0.000 1.224 101 F CB -0.712 38.103 39.000 -0.308 0.000 0.991 101 F HN 0.291 nan 8.300 nan 0.000 0.471 102 Y N -0.724 119.492 120.300 -0.140 0.000 2.242 102 Y HA -0.218 4.332 4.550 0.000 0.000 0.291 102 Y C 2.706 178.488 175.900 -0.196 0.000 1.137 102 Y CA 1.768 59.678 58.100 -0.317 0.000 1.181 102 Y CB -0.824 37.578 38.460 -0.097 0.000 0.989 102 Y HN 0.256 nan 8.280 nan 0.000 0.527 103 H N -0.490 118.642 119.070 0.103 0.000 2.319 103 H HA -0.193 4.363 4.556 0.000 0.000 0.297 103 H C 2.260 177.545 175.328 -0.071 0.000 1.097 103 H CA 2.271 58.363 56.048 0.074 0.000 1.285 103 H CB -0.102 29.750 29.762 0.149 0.000 1.368 103 H HN 0.123 nan 8.280 nan 0.000 0.495 104 S N -0.949 114.723 115.700 -0.047 0.000 2.387 104 S HA -0.146 4.324 4.470 0.000 0.000 0.226 104 S C 2.278 176.605 174.600 -0.456 0.000 1.026 104 S CA 1.100 59.221 58.200 -0.130 0.000 0.972 104 S CB -0.176 62.987 63.200 -0.060 0.000 0.814 104 S HN 0.701 nan 8.310 nan 0.000 0.477 105 S N 1.065 116.202 115.700 -0.939 0.000 2.470 105 S HA 0.242 4.712 4.470 0.000 0.000 0.222 105 S C 1.638 175.927 174.600 -0.519 0.000 1.024 105 S CA 0.066 57.428 58.200 -1.396 0.000 0.931 105 S CB -0.423 61.340 63.200 -2.394 0.000 0.791 105 S HN 0.356 nan 8.310 nan 0.000 0.513 106 L N 0.904 121.974 121.223 -0.256 0.000 2.418 106 L HA 0.330 4.670 4.340 0.000 0.000 0.218 106 L C 1.320 178.143 176.870 -0.077 0.000 1.125 106 L CA 0.725 55.536 54.840 -0.048 0.000 0.835 106 L CB -0.110 41.940 42.059 -0.016 0.000 0.953 106 L HN 0.470 nan 8.230 nan 0.000 0.454 107 A N 0.111 122.853 122.820 -0.129 0.000 3.258 107 A HA 0.462 4.782 4.320 0.000 0.000 0.318 107 A C -2.475 175.089 177.584 -0.034 0.000 0.990 107 A CA -1.032 50.952 52.037 -0.088 0.000 0.885 107 A CB -0.332 18.577 19.000 -0.152 0.000 1.090 107 A HN -0.119 nan 8.150 nan 0.000 0.479 108 P HA 0.186 nan 4.420 nan 0.000 0.267 108 P C 0.702 178.048 177.300 0.076 0.000 1.205 108 P CA 0.597 63.773 63.100 0.127 0.000 0.765 108 P CB 0.739 32.557 31.700 0.197 0.000 0.828 109 T N 0.902 115.505 114.554 0.083 0.000 2.849 109 T HA 0.251 4.601 4.350 0.000 0.000 0.284 109 T C -1.767 172.956 174.700 0.037 0.000 1.004 109 T CA -1.783 60.348 62.100 0.052 0.000 1.021 109 T CB 0.187 69.090 68.868 0.058 0.000 1.013 109 T HN 0.099 nan 8.240 nan 0.000 0.527 110 P HA -0.082 nan 4.420 nan 0.000 0.217 110 P C 1.202 178.505 177.300 0.006 0.000 1.148 110 P CA 1.044 64.150 63.100 0.011 0.000 0.828 110 P CB -0.017 31.687 31.700 0.008 0.000 0.783 111 E N -0.828 119.380 120.200 0.014 0.000 2.209 111 E HA -0.137 4.213 4.350 0.000 0.000 0.196 111 E C 1.680 178.276 176.600 -0.006 0.000 0.993 111 E CA 0.884 57.288 56.400 0.007 0.000 0.819 111 E CB -0.740 28.970 29.700 0.017 0.000 0.745 111 E HN 0.283 nan 8.360 nan 0.000 0.477 112 L N -1.455 119.768 121.223 -0.000 0.000 2.509 112 L HA 0.175 4.515 4.340 0.000 0.000 0.222 112 L C 1.334 178.169 176.870 -0.058 0.000 1.123 112 L CA 0.494 55.315 54.840 -0.031 0.000 0.856 112 L CB 0.004 42.071 42.059 0.014 0.000 0.985 112 L HN 0.389 nan 8.230 nan 0.000 0.456 113 G N -0.629 108.149 108.800 -0.035 0.000 2.159 113 G HA2 -0.198 3.762 3.960 0.000 0.000 0.227 113 G HA3 -0.198 3.762 3.960 0.000 0.000 0.227 113 G C 0.876 175.763 174.900 -0.023 0.000 0.986 113 G CA -0.043 45.033 45.100 -0.041 0.000 0.651 113 G HN 0.541 nan 8.290 nan 0.000 0.523 114 G N -1.337 107.462 108.800 -0.001 0.000 2.225 114 G HA2 0.023 3.983 3.960 0.000 0.000 0.267 114 G HA3 0.023 3.983 3.960 0.000 0.000 0.267 114 G C 1.023 175.935 174.900 0.021 0.000 1.024 114 G CA 1.454 46.563 45.100 0.014 0.000 0.784 114 G HN 2.425 nan 8.290 nan 0.000 0.507 115 C N -3.285 116.028 119.300 0.023 0.000 3.241 115 C HA 0.905 5.365 4.460 0.000 0.000 0.312 115 C C -0.378 174.659 174.990 0.079 0.000 1.350 115 C CA -1.773 57.259 59.018 0.024 0.000 1.415 115 C CB 2.017 29.734 27.740 -0.039 0.000 1.770 115 C HN 0.781 nan 8.230 nan 0.000 0.466 116 W N 2.216 123.439 121.300 -0.128 0.000 2.839 116 W HA 0.549 5.209 4.660 0.000 0.000 0.334 116 W C -2.689 173.719 176.519 -0.185 0.000 1.064 116 W CA -1.630 55.628 57.345 -0.146 0.000 1.236 116 W CB 1.797 31.159 29.460 -0.164 0.000 1.405 116 W HN 0.729 nan 8.180 nan 0.000 0.478 117 P HA 0.221 nan 4.420 nan 0.000 0.270 117 P C -2.484 174.370 177.300 -0.744 0.000 1.223 117 P CA -0.780 61.661 63.100 -1.097 0.000 0.785 117 P CB -0.197 30.935 31.700 -0.947 0.000 0.923 118 P HA -0.007 nan 4.420 nan 0.000 0.269 118 P C -0.253 176.795 177.300 -0.419 0.000 1.211 118 P CA 0.378 63.195 63.100 -0.473 0.000 0.781 118 P CB 0.016 31.445 31.700 -0.453 0.000 0.877 119 T N 1.708 116.096 114.554 -0.275 0.000 2.908 119 T HA 0.308 4.658 4.350 0.000 0.000 0.301 119 T C 1.385 175.916 174.700 -0.280 0.000 1.019 119 T CA 1.470 63.424 62.100 -0.243 0.000 1.152 119 T CB -0.435 68.342 68.868 -0.151 0.000 0.966 119 T HN 0.831 nan 8.240 nan 0.000 0.540 120 G N 2.677 111.280 108.800 -0.329 0.000 2.175 120 G HA2 -0.185 3.775 3.960 0.000 0.000 0.244 120 G HA3 -0.185 3.775 3.960 0.000 0.000 0.244 120 G C 0.105 174.714 174.900 -0.484 0.000 0.982 120 G CA -0.555 44.369 45.100 -0.293 0.000 0.641 120 G HN 0.628 nan 8.290 nan 0.000 0.527 121 I N 2.169 122.321 120.570 -0.696 0.000 2.377 121 I HA 0.384 4.554 4.170 0.000 0.000 0.293 121 I C -0.292 175.243 176.117 -0.970 0.000 0.987 121 I CA -0.614 60.202 61.300 -0.806 0.000 1.185 121 I CB 1.205 38.547 38.000 -1.097 0.000 1.341 121 I HN 0.096 nan 8.210 nan 0.000 0.455 122 H N 6.267 125.145 119.070 -0.321 0.000 2.725 122 H HA 0.350 4.906 4.556 0.000 0.000 0.283 122 H C -2.289 172.951 175.328 -0.146 0.000 1.110 122 H CA -1.772 54.158 56.048 -0.197 0.000 1.289 122 H CB 1.032 30.746 29.762 -0.080 0.000 1.400 122 H HN 0.235 nan 8.280 nan 0.000 0.493 123 P HA 0.018 nan 4.420 nan 0.000 0.269 123 P C 0.479 177.876 177.300 0.161 0.000 1.215 123 P CA -0.415 62.633 63.100 -0.087 0.000 0.780 123 P CB 0.994 32.646 31.700 -0.079 0.000 0.898 124 L N 1.534 122.938 121.223 0.302 0.000 2.499 124 L HA 0.030 4.370 4.340 0.000 0.000 0.281 124 L C 1.205 178.221 176.870 0.242 0.000 1.234 124 L CA 0.071 55.084 54.840 0.288 0.000 0.839 124 L CB -0.254 42.042 42.059 0.395 0.000 1.104 124 L HN 0.429 nan 8.230 nan 0.000 0.500 125 N N 3.608 122.422 118.700 0.191 0.000 2.442 125 N HA 0.097 4.837 4.740 0.000 0.000 0.265 125 N C -1.692 173.932 175.510 0.190 0.000 1.138 125 N CA -1.733 51.410 53.050 0.154 0.000 0.956 125 N CB 1.202 39.753 38.487 0.107 0.000 1.067 125 N HN 0.321 nan 8.380 nan 0.000 0.474 126 P HA -0.038 nan 4.420 nan 0.000 0.242 126 P C 0.780 178.162 177.300 0.136 0.000 1.197 126 P CA 0.304 63.513 63.100 0.182 0.000 0.765 126 P CB 0.509 32.208 31.700 -0.001 0.000 0.936 127 L N -0.640 120.623 121.223 0.066 0.000 2.628 127 L HA 0.250 4.590 4.340 0.000 0.000 0.229 127 L C 1.602 178.499 176.870 0.046 0.000 1.137 127 L CA 0.586 55.444 54.840 0.029 0.000 0.909 127 L CB -0.801 41.255 42.059 -0.006 0.000 1.137 127 L HN 0.010 nan 8.230 nan 0.000 0.470 128 E N -1.138 119.109 120.200 0.078 0.000 3.515 128 E HA 0.092 4.442 4.350 0.000 0.000 0.347 128 E C 1.655 178.284 176.600 0.048 0.000 0.651 128 E CA 0.012 56.448 56.400 0.060 0.000 1.581 128 E CB 0.222 29.965 29.700 0.071 0.000 2.413 128 E HN -0.118 nan 8.360 nan 0.000 0.520 129 V N 2.131 122.079 119.914 0.057 0.000 2.407 129 V HA -0.145 3.975 4.120 0.000 0.000 0.248 129 V C -1.151 174.938 176.094 -0.009 0.000 1.055 129 V CA 1.847 64.148 62.300 0.001 0.000 1.049 129 V CB -1.357 30.463 31.823 -0.005 0.000 0.662 129 V HN 0.272 nan 8.190 nan 0.000 0.455 130 P HA -0.144 nan 4.420 nan 0.000 0.217 130 P C 1.910 179.251 177.300 0.068 0.000 1.150 130 P CA 1.080 64.254 63.100 0.122 0.000 0.832 130 P CB -0.026 31.778 31.700 0.174 0.000 0.787 131 L N -0.631 120.613 121.223 0.035 0.000 2.056 131 L HA -0.113 4.227 4.340 0.000 0.000 0.207 131 L C 2.109 178.896 176.870 -0.139 0.000 1.078 131 L CA 1.666 56.423 54.840 -0.138 0.000 0.749 131 L CB -1.641 40.391 42.059 -0.045 0.000 0.901 131 L HN -0.125 nan 8.230 nan 0.000 0.433 132 L N 0.123 121.288 121.223 -0.096 0.000 2.013 132 L HA -0.252 4.088 4.340 0.000 0.000 0.212 132 L C 2.228 178.983 176.870 -0.192 0.000 1.073 132 L CA 1.875 56.641 54.840 -0.123 0.000 0.753 132 L CB -1.147 40.839 42.059 -0.121 0.000 0.890 132 L HN 0.366 nan 8.230 nan 0.000 0.432 133 N N -0.773 117.771 118.700 -0.261 0.000 2.149 133 N HA -0.166 4.574 4.740 0.000 0.000 0.188 133 N C 1.727 177.068 175.510 -0.282 0.000 1.019 133 N CA 1.882 54.715 53.050 -0.361 0.000 0.857 133 N CB -0.610 37.484 38.487 -0.655 0.000 0.997 133 N HN 0.474 nan 8.380 nan 0.000 0.426 134 T N 0.234 114.705 114.554 -0.138 0.000 2.708 134 T HA -0.127 4.223 4.350 0.000 0.000 0.266 134 T C 2.177 176.830 174.700 -0.078 0.000 1.037 134 T CA 1.716 63.800 62.100 -0.027 0.000 1.146 134 T CB -0.349 68.373 68.868 -0.242 0.000 0.865 134 T HN 0.484 nan 8.240 nan 0.000 0.435 135 S N 1.034 116.680 115.700 -0.089 0.000 2.406 135 S HA -0.041 4.429 4.470 0.000 0.000 0.228 135 S C 2.170 176.769 174.600 -0.002 0.000 1.020 135 S CA 0.684 58.862 58.200 -0.038 0.000 0.965 135 S CB -0.796 62.387 63.200 -0.029 0.000 0.798 135 S HN 0.274 nan 8.310 nan 0.000 0.488 136 V N 1.886 121.788 119.914 -0.020 0.000 2.343 136 V HA -0.068 4.052 4.120 0.000 0.000 0.247 136 V C 2.512 178.630 176.094 0.040 0.000 1.051 136 V CA 1.751 64.076 62.300 0.042 0.000 1.036 136 V CB -0.660 31.166 31.823 0.006 0.000 0.654 136 V HN 0.494 nan 8.190 nan 0.000 0.451 137 L N -1.260 119.926 121.223 -0.061 0.000 2.162 137 L HA -0.021 4.319 4.340 0.000 0.000 0.205 137 L C 2.315 179.178 176.870 -0.011 0.000 1.086 137 L CA 0.842 55.615 54.840 -0.112 0.000 0.778 137 L CB -0.347 41.488 42.059 -0.374 0.000 0.928 137 L HN 0.289 nan 8.230 nan 0.000 0.446 138 L N 0.052 121.280 121.223 0.008 0.000 2.012 138 L HA -0.225 4.115 4.340 0.000 0.000 0.210 138 L C 2.890 179.819 176.870 0.098 0.000 1.073 138 L CA 1.411 56.283 54.840 0.054 0.000 0.748 138 L CB -0.731 41.349 42.059 0.035 0.000 0.891 138 L HN 0.248 nan 8.230 nan 0.000 0.431 139 A N -0.004 122.872 122.820 0.094 0.000 1.972 139 A HA -0.216 4.104 4.320 0.000 0.000 0.219 139 A C 2.480 180.164 177.584 0.167 0.000 1.169 139 A CA 1.997 54.105 52.037 0.119 0.000 0.635 139 A CB -0.632 18.432 19.000 0.107 0.000 0.810 139 A HN 0.553 nan 8.150 nan 0.000 0.446 140 S N -0.970 114.850 115.700 0.199 0.000 2.461 140 S HA 0.121 4.591 4.470 0.000 0.000 0.228 140 S C 1.813 176.615 174.600 0.336 0.000 1.005 140 S CA 1.018 59.384 58.200 0.277 0.000 0.942 140 S CB -0.561 62.901 63.200 0.436 0.000 0.776 140 S HN 0.599 nan 8.310 nan 0.000 0.514 141 G N 0.992 109.974 108.800 0.302 0.000 2.551 141 G HA2 0.078 4.038 3.960 0.000 0.000 0.216 141 G HA3 0.078 4.038 3.960 0.000 0.000 0.216 141 G C 1.275 176.380 174.900 0.341 0.000 1.137 141 G CA 0.590 45.910 45.100 0.366 0.000 0.798 141 G HN 0.441 nan 8.290 nan 0.000 0.536 142 V N 1.969 122.034 119.914 0.252 0.000 2.283 142 V HA -0.172 3.948 4.120 0.000 0.000 0.243 142 V C 3.226 179.495 176.094 0.291 0.000 1.039 142 V CA 2.316 64.757 62.300 0.236 0.000 1.016 142 V CB -0.461 31.462 31.823 0.167 0.000 0.650 142 V HN 0.563 nan 8.190 nan 0.000 0.449 143 S N -0.183 115.685 115.700 0.279 0.000 2.423 143 S HA -0.123 4.347 4.470 0.000 0.000 0.231 143 S C 1.997 176.746 174.600 0.248 0.000 1.014 143 S CA 1.578 59.979 58.200 0.334 0.000 0.965 143 S CB -0.589 62.768 63.200 0.262 0.000 0.785 143 S HN 0.558 nan 8.310 nan 0.000 0.495 144 I N 1.517 122.200 120.570 0.188 0.000 2.617 144 I HA -0.111 4.059 4.170 0.000 0.000 0.256 144 I C 1.924 178.207 176.117 0.276 0.000 1.167 144 I CA 1.086 62.458 61.300 0.121 0.000 1.469 144 I CB -0.321 37.642 38.000 -0.063 0.000 1.098 144 I HN 0.294 nan 8.210 nan 0.000 0.436 145 T N 0.363 115.133 114.554 0.359 0.000 2.737 145 T HA -0.232 4.118 4.350 0.000 0.000 0.265 145 T C 1.334 176.350 174.700 0.526 0.000 1.038 145 T CA 1.437 63.811 62.100 0.456 0.000 1.144 145 T CB -0.512 68.615 68.868 0.432 0.000 0.866 145 T HN 0.573 nan 8.240 nan 0.000 0.434 146 W N 2.746 124.185 121.300 0.232 0.000 2.290 146 W HA -0.246 4.414 4.660 0.000 0.000 0.328 146 W C 2.634 179.243 176.519 0.150 0.000 1.272 146 W CA 1.291 58.734 57.345 0.164 0.000 1.262 146 W CB -1.296 28.217 29.460 0.087 0.000 1.151 146 W HN 0.295 nan 8.180 nan 0.000 0.473 147 A N -0.639 122.151 122.820 -0.049 0.000 1.903 147 A HA -0.345 3.975 4.320 0.000 0.000 0.219 147 A C 2.226 179.698 177.584 -0.187 0.000 1.191 147 A CA 2.256 54.153 52.037 -0.233 0.000 0.638 147 A CB -1.723 17.256 19.000 -0.036 0.000 0.823 147 A HN 0.688 nan 8.150 nan 0.000 0.451 148 H N -1.792 117.266 119.070 -0.020 0.000 2.293 148 H HA -0.183 4.373 4.556 0.000 0.000 0.300 148 H C 2.161 177.355 175.328 -0.223 0.000 1.082 148 H CA 1.659 57.621 56.048 -0.144 0.000 1.308 148 H CB -0.174 29.680 29.762 0.153 0.000 1.375 148 H HN 0.670 nan 8.280 nan 0.000 0.495 149 H N -0.182 118.843 119.070 -0.074 0.000 2.352 149 H HA -0.101 4.455 4.556 0.000 0.000 0.299 149 H C 2.606 177.883 175.328 -0.085 0.000 1.097 149 H CA 1.350 57.336 56.048 -0.103 0.000 1.311 149 H CB -0.066 29.724 29.762 0.046 0.000 1.377 149 H HN 0.326 nan 8.280 nan 0.000 0.504 150 S N 0.711 116.446 115.700 0.059 0.000 2.374 150 S HA -0.143 4.327 4.470 0.000 0.000 0.227 150 S C 2.244 176.769 174.600 -0.125 0.000 1.037 150 S CA 1.122 59.321 58.200 -0.002 0.000 1.024 150 S CB -0.336 62.815 63.200 -0.082 0.000 0.861 150 S HN 0.184 nan 8.310 nan 0.000 0.456 151 L N 1.453 122.503 121.223 -0.289 0.000 2.044 151 L HA 0.108 4.448 4.340 0.000 0.000 0.205 151 L C 2.095 178.823 176.870 -0.236 0.000 1.075 151 L CA 1.735 56.354 54.840 -0.368 0.000 0.747 151 L CB -0.625 40.990 42.059 -0.741 0.000 0.903 151 L HN 0.286 nan 8.230 nan 0.000 0.435 152 M N -0.919 118.527 119.600 -0.257 0.000 2.213 152 M HA -0.171 4.309 4.480 0.000 0.000 0.263 152 M C 1.506 177.785 176.300 -0.034 0.000 1.062 152 M CA 1.482 56.715 55.300 -0.111 0.000 1.105 152 M CB -0.375 32.104 32.600 -0.202 0.000 1.385 152 M HN 0.303 nan 8.290 nan 0.000 0.417 153 E N -0.079 120.106 120.200 -0.026 0.000 2.476 153 E HA 0.110 4.460 4.350 0.000 0.000 0.191 153 E C 0.972 177.584 176.600 0.020 0.000 1.064 153 E CA 0.208 56.621 56.400 0.021 0.000 0.866 153 E CB 0.089 29.821 29.700 0.054 0.000 0.952 153 E HN 0.664 nan 8.360 nan 0.000 0.492 154 G N 2.493 111.291 108.800 -0.004 0.000 2.143 154 G HA2 -0.243 3.717 3.960 0.000 0.000 0.248 154 G HA3 -0.243 3.717 3.960 0.000 0.000 0.248 154 G C -0.247 174.652 174.900 -0.001 0.000 0.991 154 G CA 0.244 45.348 45.100 0.006 0.000 0.689 154 G HN 0.302 nan 8.290 nan 0.000 0.522 155 D N -0.190 120.202 120.400 -0.013 0.000 2.443 155 D HA 0.377 5.017 4.640 0.000 0.000 0.221 155 D C 1.423 177.678 176.300 -0.076 0.000 1.097 155 D CA -0.695 53.305 54.000 -0.000 0.000 0.865 155 D CB 0.642 41.504 40.800 0.103 0.000 1.034 155 D HN 0.326 nan 8.370 nan 0.000 0.511 156 R N 3.996 124.430 120.500 -0.110 0.000 2.066 156 R HA -0.119 4.221 4.340 0.000 0.000 0.232 156 R C 1.897 178.060 176.300 -0.229 0.000 1.131 156 R CA 1.271 57.256 56.100 -0.191 0.000 0.955 156 R CB 0.095 30.279 30.300 -0.193 0.000 0.851 156 R HN 0.295 nan 8.270 nan 0.000 0.432 157 K N -0.465 119.801 120.400 -0.223 0.000 2.032 157 K HA -0.218 4.102 4.320 0.000 0.000 0.209 157 K C 1.737 178.195 176.600 -0.238 0.000 1.048 157 K CA 2.164 58.288 56.287 -0.270 0.000 0.927 157 K CB -0.192 32.099 32.500 -0.348 0.000 0.712 157 K HN 0.470 nan 8.250 nan 0.000 0.441 158 H N -0.776 118.238 119.070 -0.094 0.000 2.470 158 H HA -0.016 4.540 4.556 0.000 0.000 0.289 158 H C 1.996 177.081 175.328 -0.405 0.000 1.033 158 H CA 0.896 56.872 56.048 -0.121 0.000 1.331 158 H CB 0.188 30.024 29.762 0.124 0.000 1.414 158 H HN 0.192 nan 8.280 nan 0.000 0.545 159 M N 0.790 120.248 119.600 -0.236 0.000 2.132 159 M HA -0.132 4.348 4.480 0.000 0.000 0.263 159 M C 1.784 177.890 176.300 -0.325 0.000 1.065 159 M CA 1.508 56.588 55.300 -0.367 0.000 1.122 159 M CB -0.450 31.933 32.600 -0.362 0.000 1.365 159 M HN 0.339 nan 8.290 nan 0.000 0.411 160 L N -0.255 120.806 121.223 -0.270 0.000 2.056 160 L HA -0.229 4.111 4.340 0.000 0.000 0.207 160 L C 2.677 179.544 176.870 -0.006 0.000 1.078 160 L CA 1.510 56.237 54.840 -0.190 0.000 0.749 160 L CB -0.662 41.221 42.059 -0.292 0.000 0.901 160 L HN 0.432 nan 8.230 nan 0.000 0.433 161 Q N -0.072 119.666 119.800 -0.104 0.000 2.084 161 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 161 Q C 2.258 178.163 176.000 -0.157 0.000 0.978 161 Q CA 1.768 57.550 55.803 -0.035 0.000 0.844 161 Q CB -0.074 28.680 28.738 0.026 0.000 0.898 161 Q HN 0.514 nan 8.270 nan 0.000 0.426 162 A N 0.749 123.194 122.820 -0.625 0.000 1.902 162 A HA -0.182 4.138 4.320 0.000 0.000 0.217 162 A C 1.975 179.414 177.584 -0.241 0.000 1.181 162 A CA 1.356 52.947 52.037 -0.744 0.000 0.623 162 A CB -0.742 17.436 19.000 -1.369 0.000 0.818 162 A HN 0.486 nan 8.150 nan 0.000 0.443 163 L N -1.542 119.594 121.223 -0.145 0.000 2.056 163 L HA -0.054 4.286 4.340 0.000 0.000 0.207 163 L C 2.174 179.024 176.870 -0.033 0.000 1.078 163 L CA 2.105 56.937 54.840 -0.014 0.000 0.749 163 L CB -0.882 41.248 42.059 0.118 0.000 0.901 163 L HN 0.440 nan 8.230 nan 0.000 0.433 164 F N -0.135 119.770 119.950 -0.076 0.000 2.126 164 F HA -0.250 4.277 4.527 0.000 0.000 0.299 164 F C 2.211 177.901 175.800 -0.183 0.000 1.096 164 F CA 1.872 59.727 58.000 -0.243 0.000 1.255 164 F CB -0.184 38.717 39.000 -0.164 0.000 0.997 164 F HN 0.085 nan 8.300 nan 0.000 0.479 165 I N -0.446 120.103 120.570 -0.035 0.000 2.179 165 I HA -0.321 3.849 4.170 0.000 0.000 0.242 165 I C 2.234 178.261 176.117 -0.151 0.000 1.088 165 I CA 1.759 63.025 61.300 -0.056 0.000 1.357 165 I CB -0.814 37.264 38.000 0.128 0.000 1.051 165 I HN 0.132 nan 8.210 nan 0.000 0.409 166 T N 1.175 115.635 114.554 -0.157 0.000 2.699 166 T HA -0.186 4.164 4.350 0.000 0.000 0.268 166 T C 1.883 176.369 174.700 -0.357 0.000 1.036 166 T CA 1.553 63.520 62.100 -0.222 0.000 1.147 166 T CB -0.323 68.357 68.868 -0.313 0.000 0.862 166 T HN 0.253 nan 8.240 nan 0.000 0.446 167 I N 0.991 121.292 120.570 -0.447 0.000 2.202 167 I HA -0.166 4.004 4.170 0.000 0.000 0.242 167 I C 2.769 178.656 176.117 -0.384 0.000 1.091 167 I CA 1.085 62.100 61.300 -0.475 0.000 1.368 167 I CB -0.768 36.913 38.000 -0.532 0.000 1.058 167 I HN 0.228 nan 8.210 nan 0.000 0.410 168 T N 1.517 115.771 114.554 -0.501 0.000 2.653 168 T HA -0.240 4.110 4.350 0.000 0.000 0.268 168 T C 1.912 176.547 174.700 -0.108 0.000 1.035 168 T CA 1.647 63.529 62.100 -0.363 0.000 1.154 168 T CB -0.449 68.136 68.868 -0.472 0.000 0.862 168 T HN 0.242 nan 8.240 nan 0.000 0.441 169 L N 0.378 121.577 121.223 -0.041 0.000 2.056 169 L HA 0.033 4.373 4.340 0.000 0.000 0.207 169 L C 3.067 180.061 176.870 0.208 0.000 1.078 169 L CA 1.256 56.179 54.840 0.139 0.000 0.749 169 L CB -0.984 41.160 42.059 0.142 0.000 0.901 169 L HN 0.378 nan 8.230 nan 0.000 0.433 170 G N -0.402 108.502 108.800 0.173 0.000 2.469 170 G HA2 -0.235 3.725 3.960 0.000 0.000 0.220 170 G HA3 -0.235 3.725 3.960 0.000 0.000 0.220 170 G C 1.575 176.608 174.900 0.223 0.000 1.136 170 G CA 1.103 46.384 45.100 0.301 0.000 0.759 170 G HN 0.211 nan 8.290 nan 0.000 0.562 171 V N -0.349 119.629 119.914 0.106 0.000 2.358 171 V HA -0.155 3.965 4.120 0.000 0.000 0.246 171 V C 2.283 178.481 176.094 0.172 0.000 1.047 171 V CA 1.552 63.909 62.300 0.094 0.000 1.035 171 V CB -0.657 31.164 31.823 -0.004 0.000 0.658 171 V HN 0.445 nan 8.190 nan 0.000 0.452 172 Y N 0.450 120.759 120.300 0.015 0.000 2.165 172 Y HA -0.295 4.255 4.550 0.000 0.000 0.286 172 Y C 2.306 178.214 175.900 0.013 0.000 1.155 172 Y CA 1.492 59.595 58.100 0.005 0.000 1.164 172 Y CB -0.860 37.600 38.460 -0.000 0.000 0.978 172 Y HN 0.329 nan 8.280 nan 0.000 0.513 173 F N 0.232 120.123 119.950 -0.098 0.000 2.161 173 F HA -0.250 4.277 4.527 0.000 0.000 0.300 173 F C 2.158 177.840 175.800 -0.195 0.000 1.089 173 F CA 2.344 60.189 58.000 -0.259 0.000 1.282 173 F CB -0.463 38.387 39.000 -0.250 0.000 1.010 173 F HN -0.040 nan 8.300 nan 0.000 0.485 174 T N 1.455 116.104 114.554 0.158 0.000 2.737 174 T HA -0.117 4.233 4.350 0.000 0.000 0.265 174 T C 2.076 176.729 174.700 -0.078 0.000 1.038 174 T CA 1.586 63.728 62.100 0.069 0.000 1.144 174 T CB -0.442 68.507 68.868 0.134 0.000 0.866 174 T HN 0.239 nan 8.240 nan 0.000 0.434 175 L N 0.405 121.611 121.223 -0.030 0.000 2.083 175 L HA -0.013 4.327 4.340 0.000 0.000 0.209 175 L C 2.434 179.244 176.870 -0.100 0.000 1.083 175 L CA 1.053 55.877 54.840 -0.026 0.000 0.752 175 L CB -0.567 41.527 42.059 0.059 0.000 0.899 175 L HN 0.245 nan 8.230 nan 0.000 0.433 176 L N -0.763 120.328 121.223 -0.221 0.000 2.141 176 L HA -0.206 4.135 4.340 0.000 0.000 0.209 176 L C 2.616 179.308 176.870 -0.297 0.000 1.094 176 L CA 0.850 55.515 54.840 -0.291 0.000 0.763 176 L CB -0.273 41.480 42.059 -0.511 0.000 0.908 176 L HN 0.262 nan 8.230 nan 0.000 0.437 177 Q N -0.129 119.404 119.800 -0.446 0.000 2.137 177 Q HA -0.071 4.269 4.340 0.000 0.000 0.198 177 Q C 2.207 178.013 176.000 -0.324 0.000 0.960 177 Q CA 1.579 57.119 55.803 -0.439 0.000 0.847 177 Q CB -0.116 28.239 28.738 -0.639 0.000 0.915 177 Q HN 0.420 nan 8.270 nan 0.000 0.448 178 A N -0.403 122.276 122.820 -0.235 0.000 1.877 178 A HA -0.201 4.119 4.320 0.000 0.000 0.216 178 A C 2.257 179.880 177.584 0.065 0.000 1.186 178 A CA 1.967 53.947 52.037 -0.095 0.000 0.620 178 A CB -1.217 17.755 19.000 -0.047 0.000 0.822 178 A HN 0.454 nan 8.150 nan 0.000 0.443 179 S N -0.620 115.104 115.700 0.039 0.000 2.370 179 S HA -0.200 4.270 4.470 0.000 0.000 0.226 179 S C 1.931 176.641 174.600 0.183 0.000 1.033 179 S CA 1.641 59.908 58.200 0.113 0.000 1.011 179 S CB -0.430 62.803 63.200 0.055 0.000 0.852 179 S HN 0.577 nan 8.310 nan 0.000 0.457 180 E N -0.370 119.922 120.200 0.154 0.000 2.110 180 E HA -0.111 4.239 4.350 0.000 0.000 0.193 180 E C 1.890 178.722 176.600 0.386 0.000 0.988 180 E CA 1.016 57.556 56.400 0.233 0.000 0.804 180 E CB -0.346 29.520 29.700 0.276 0.000 0.745 180 E HN 0.619 nan 8.360 nan 0.000 0.458 181 Y N 0.235 120.676 120.300 0.234 0.000 2.097 181 Y HA -0.261 4.289 4.550 0.000 0.000 0.282 181 Y C 2.287 178.274 175.900 0.146 0.000 1.152 181 Y CA 0.902 59.177 58.100 0.291 0.000 1.136 181 Y CB -1.299 37.329 38.460 0.281 0.000 0.975 181 Y HN 0.182 nan 8.280 nan 0.000 0.498 182 Y N 1.190 121.620 120.300 0.217 0.000 2.114 182 Y HA -0.260 4.290 4.550 0.000 0.000 0.282 182 Y C 2.167 178.089 175.900 0.037 0.000 1.165 182 Y CA 1.972 60.124 58.100 0.087 0.000 1.148 182 Y CB 0.015 38.517 38.460 0.068 0.000 0.972 182 Y HN 0.089 nan 8.280 nan 0.000 0.504 183 E N 0.654 120.861 120.200 0.011 0.000 2.418 183 E HA 0.030 4.380 4.350 0.000 0.000 0.197 183 E C 0.767 177.275 176.600 -0.153 0.000 1.026 183 E CA 0.624 56.967 56.400 -0.095 0.000 0.862 183 E CB -0.442 29.274 29.700 0.026 0.000 0.799 183 E HN 0.407 nan 8.360 nan 0.000 0.518 184 A N 3.569 126.283 122.820 -0.176 0.000 2.524 184 A HA 0.095 4.415 4.320 0.000 0.000 0.250 184 A C -1.093 176.244 177.584 -0.413 0.000 1.078 184 A CA -0.827 50.959 52.037 -0.419 0.000 0.761 184 A CB 0.136 18.705 19.000 -0.718 0.000 1.012 184 A HN -0.061 nan 8.150 nan 0.000 0.500 185 P HA 0.015 nan 4.420 nan 0.000 0.237 185 P C -0.143 177.137 177.300 -0.034 0.000 1.178 185 P CA 0.801 63.827 63.100 -0.123 0.000 0.766 185 P CB -0.251 31.457 31.700 0.014 0.000 0.876 186 F N -0.756 119.191 119.950 -0.005 0.000 2.598 186 F HA 0.786 5.313 4.527 0.000 0.000 0.327 186 F C 0.192 176.084 175.800 0.154 0.000 1.057 186 F CA -1.129 56.888 58.000 0.029 0.000 0.957 186 F CB 0.838 39.825 39.000 -0.021 0.000 1.278 186 F HN -0.272 nan 8.300 nan 0.000 0.484 187 T N -1.563 113.192 114.554 0.335 0.000 2.864 187 T HA 0.405 4.755 4.350 0.000 0.000 0.289 187 T C 0.428 175.264 174.700 0.227 0.000 1.082 187 T CA -0.670 61.467 62.100 0.060 0.000 1.009 187 T CB 1.589 70.411 68.868 -0.076 0.000 1.234 187 T HN 0.944 nan 8.240 nan 0.000 0.526 188 I N 1.223 121.734 120.570 -0.098 0.000 2.567 188 I HA -0.114 4.056 4.170 0.000 0.000 0.257 188 I C 2.213 178.412 176.117 0.137 0.000 1.184 188 I CA 1.680 63.075 61.300 0.158 0.000 1.451 188 I CB -0.054 37.943 38.000 -0.006 0.000 1.089 188 I HN 0.835 nan 8.210 nan 0.000 0.441 189 S N -1.237 114.501 115.700 0.063 0.000 2.603 189 S HA 0.006 4.476 4.470 0.000 0.000 0.220 189 S C 0.673 175.318 174.600 0.074 0.000 0.967 189 S CA -0.088 58.140 58.200 0.047 0.000 0.920 189 S CB -0.332 62.868 63.200 0.001 0.000 0.773 189 S HN 0.299 nan 8.310 nan 0.000 0.529 190 D N 2.895 123.374 120.400 0.133 0.000 2.845 190 D HA 0.469 5.109 4.640 0.000 0.000 0.235 190 D C 1.270 177.633 176.300 0.106 0.000 1.158 190 D CA 0.823 54.891 54.000 0.114 0.000 0.990 190 D CB -0.066 40.829 40.800 0.158 0.000 1.094 190 D HN 0.540 nan 8.370 nan 0.000 0.486 191 G N -0.144 108.707 108.800 0.084 0.000 2.601 191 G HA2 -0.325 3.635 3.960 0.000 0.000 0.261 191 G HA3 -0.325 3.635 3.960 0.000 0.000 0.261 191 G C 1.037 176.021 174.900 0.140 0.000 1.289 191 G CA -0.156 44.995 45.100 0.086 0.000 0.920 191 G HN 0.353 nan 8.290 nan 0.000 0.571 192 V N 0.071 120.085 119.914 0.167 0.000 2.809 192 V HA 0.046 4.166 4.120 0.000 0.000 0.256 192 V C 2.151 178.435 176.094 0.315 0.000 1.080 192 V CA 2.717 65.160 62.300 0.238 0.000 1.102 192 V CB -0.753 31.231 31.823 0.269 0.000 0.705 192 V HN 0.696 nan 8.190 nan 0.000 0.475 193 Y N 1.221 121.582 120.300 0.102 0.000 2.133 193 Y HA -0.024 4.526 4.550 0.000 0.000 0.287 193 Y C 2.282 178.202 175.900 0.033 0.000 1.134 193 Y CA 2.094 60.185 58.100 -0.016 0.000 1.133 193 Y CB -0.734 37.404 38.460 -0.537 0.000 0.987 193 Y HN 0.232 nan 8.280 nan 0.000 0.502 194 G N -0.907 108.039 108.800 0.243 0.000 2.418 194 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 194 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 194 G C 1.782 176.886 174.900 0.341 0.000 1.158 194 G CA 1.041 46.359 45.100 0.363 0.000 0.771 194 G HN 0.452 nan 8.290 nan 0.000 0.545 195 S N 0.580 116.427 115.700 0.244 0.000 2.348 195 S HA -0.177 4.293 4.470 0.000 0.000 0.221 195 S C 2.755 177.463 174.600 0.180 0.000 1.033 195 S CA 2.156 60.485 58.200 0.214 0.000 1.010 195 S CB -0.695 62.609 63.200 0.175 0.000 0.891 195 S HN 0.717 nan 8.310 nan 0.000 0.442 196 T N 0.138 114.784 114.554 0.153 0.000 2.777 196 T HA -0.036 4.314 4.350 0.000 0.000 0.266 196 T C 1.573 176.247 174.700 -0.043 0.000 1.040 196 T CA 0.957 63.119 62.100 0.103 0.000 1.141 196 T CB -0.805 68.203 68.868 0.233 0.000 0.868 196 T HN 0.292 nan 8.240 nan 0.000 0.444 197 F N 1.419 121.193 119.950 -0.293 0.000 2.025 197 F HA -0.041 4.486 4.527 0.000 0.000 0.297 197 F C 1.933 177.526 175.800 -0.344 0.000 1.132 197 F CA 1.596 59.303 58.000 -0.488 0.000 1.191 197 F CB -0.431 38.124 39.000 -0.741 0.000 0.963 197 F HN 0.116 nan 8.300 nan 0.000 0.481 198 F N -0.763 119.329 119.950 0.237 0.000 2.163 198 F HA -0.132 4.395 4.527 0.000 0.000 0.297 198 F C 2.240 178.052 175.800 0.019 0.000 1.094 198 F CA 1.068 59.133 58.000 0.109 0.000 1.290 198 F CB -0.790 38.239 39.000 0.048 0.000 1.017 198 F HN -0.220 nan 8.300 nan 0.000 0.483 199 V N -0.019 119.981 119.914 0.144 0.000 2.295 199 V HA -0.301 3.819 4.120 0.000 0.000 0.246 199 V C 2.513 178.545 176.094 -0.104 0.000 1.049 199 V CA 1.908 64.214 62.300 0.010 0.000 1.024 199 V CB -1.200 30.628 31.823 0.008 0.000 0.648 199 V HN 0.353 nan 8.190 nan 0.000 0.447 200 A N 0.649 123.363 122.820 -0.176 0.000 1.898 200 A HA -0.193 4.127 4.320 0.000 0.000 0.216 200 A C 2.463 180.104 177.584 0.094 0.000 1.181 200 A CA 2.362 54.300 52.037 -0.165 0.000 0.620 200 A CB -0.920 17.900 19.000 -0.300 0.000 0.819 200 A HN 0.626 nan 8.150 nan 0.000 0.442 201 T N -3.092 111.463 114.554 0.002 0.000 2.985 201 T HA 0.124 4.474 4.350 0.000 0.000 0.266 201 T C 1.834 176.801 174.700 0.446 0.000 1.076 201 T CA 1.325 63.566 62.100 0.234 0.000 1.135 201 T CB -0.508 68.394 68.868 0.057 0.000 0.890 201 T HN 0.352 nan 8.240 nan 0.000 0.480 202 G N 0.505 109.531 108.800 0.377 0.000 2.404 202 G HA2 -0.019 3.941 3.960 0.000 0.000 0.215 202 G HA3 -0.019 3.941 3.960 0.000 0.000 0.215 202 G C 1.178 176.229 174.900 0.252 0.000 1.174 202 G CA 0.283 45.595 45.100 0.353 0.000 0.780 202 G HN 0.449 nan 8.290 nan 0.000 0.537 203 F N 0.513 120.629 119.950 0.277 0.000 2.171 203 F HA -0.014 4.513 4.527 0.000 0.000 0.300 203 F C 2.454 178.682 175.800 0.714 0.000 1.090 203 F CA 1.349 59.587 58.000 0.396 0.000 1.293 203 F CB -0.489 38.570 39.000 0.098 0.000 1.013 203 F HN 0.250 nan 8.300 nan 0.000 0.486 204 H N -0.199 119.341 119.070 0.783 0.000 2.352 204 H HA -0.137 4.419 4.556 0.000 0.000 0.299 204 H C 2.377 177.963 175.328 0.430 0.000 1.097 204 H CA 1.635 58.001 56.048 0.529 0.000 1.311 204 H CB -0.544 29.411 29.762 0.322 0.000 1.377 204 H HN 0.335 nan 8.280 nan 0.000 0.504 205 G N 1.217 110.233 108.800 0.360 0.000 2.422 205 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 205 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 205 G C 1.864 176.885 174.900 0.201 0.000 1.146 205 G CA 0.705 45.960 45.100 0.258 0.000 0.769 205 G HN 0.411 nan 8.290 nan 0.000 0.547 206 L N 0.416 121.806 121.223 0.277 0.000 1.989 206 L HA -0.087 4.253 4.340 0.000 0.000 0.211 206 L C 2.613 179.626 176.870 0.237 0.000 1.071 206 L CA 2.280 57.266 54.840 0.243 0.000 0.749 206 L CB -0.913 41.301 42.059 0.258 0.000 0.890 206 L HN 0.324 nan 8.230 nan 0.000 0.431 207 H N -1.520 117.732 119.070 0.304 0.000 2.422 207 H HA -0.116 4.440 4.556 0.000 0.000 0.298 207 H C 2.186 177.615 175.328 0.170 0.000 1.098 207 H CA 1.672 57.914 56.048 0.323 0.000 1.315 207 H CB -0.439 29.518 29.762 0.325 0.000 1.382 207 H HN 0.250 nan 8.280 nan 0.000 0.523 208 V N 0.270 120.203 119.914 0.031 0.000 2.453 208 V HA -0.174 3.946 4.120 0.000 0.000 0.247 208 V C 2.285 178.520 176.094 0.234 0.000 1.048 208 V CA 1.447 63.736 62.300 -0.019 0.000 1.049 208 V CB -0.339 31.316 31.823 -0.279 0.000 0.672 208 V HN 0.400 nan 8.190 nan 0.000 0.457 209 I N -0.375 120.308 120.570 0.189 0.000 2.202 209 I HA -0.216 3.954 4.170 0.000 0.000 0.242 209 I C 2.301 178.537 176.117 0.198 0.000 1.091 209 I CA 1.659 63.063 61.300 0.174 0.000 1.368 209 I CB -0.288 37.792 38.000 0.133 0.000 1.058 209 I HN 0.231 nan 8.210 nan 0.000 0.410 210 I N 0.942 121.646 120.570 0.223 0.000 2.151 210 I HA -0.262 3.908 4.170 0.000 0.000 0.243 210 I C 2.696 179.008 176.117 0.326 0.000 1.080 210 I CA 1.858 63.292 61.300 0.224 0.000 1.339 210 I CB -0.976 37.160 38.000 0.227 0.000 1.039 210 I HN 0.274 nan 8.210 nan 0.000 0.409 211 G N -0.238 108.903 108.800 0.567 0.000 2.422 211 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 211 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 211 G C 1.763 176.893 174.900 0.384 0.000 1.146 211 G CA 1.001 46.537 45.100 0.727 0.000 0.769 211 G HN 0.367 nan 8.290 nan 0.000 0.547 212 S N 0.250 116.122 115.700 0.287 0.000 2.371 212 S HA -0.085 4.385 4.470 0.000 0.000 0.224 212 S C 2.567 177.170 174.600 0.005 0.000 1.029 212 S CA 1.580 59.767 58.200 -0.021 0.000 0.978 212 S CB -0.401 62.821 63.200 0.037 0.000 0.833 212 S HN 0.442 nan 8.310 nan 0.000 0.466 213 T N 2.277 116.888 114.554 0.095 0.000 2.720 213 T HA -0.073 4.277 4.350 0.000 0.000 0.268 213 T C 1.431 176.215 174.700 0.141 0.000 1.037 213 T CA 1.012 63.170 62.100 0.097 0.000 1.144 213 T CB -0.389 68.533 68.868 0.090 0.000 0.864 213 T HN 0.316 nan 8.240 nan 0.000 0.444 214 F N 1.839 121.743 119.950 -0.076 0.000 2.134 214 F HA 0.046 4.573 4.527 0.000 0.000 0.299 214 F C 1.968 177.692 175.800 -0.126 0.000 1.097 214 F CA 0.573 58.482 58.000 -0.151 0.000 1.264 214 F CB -0.971 37.906 39.000 -0.206 0.000 1.001 214 F HN 0.108 nan 8.300 nan 0.000 0.479 215 L N -0.529 120.660 121.223 -0.055 0.000 2.131 215 L HA -0.243 4.097 4.340 0.000 0.000 0.210 215 L C 2.479 179.331 176.870 -0.031 0.000 1.092 215 L CA 1.165 55.873 54.840 -0.219 0.000 0.759 215 L CB -0.597 41.200 42.059 -0.436 0.000 0.903 215 L HN 0.094 nan 8.230 nan 0.000 0.435 216 I N -1.227 119.357 120.570 0.023 0.000 2.353 216 I HA -0.218 3.952 4.170 0.000 0.000 0.248 216 I C 2.369 178.675 176.117 0.316 0.000 1.119 216 I CA 0.690 62.067 61.300 0.128 0.000 1.417 216 I CB -0.093 37.985 38.000 0.130 0.000 1.078 216 I HN -0.025 nan 8.210 nan 0.000 0.421 217 V N 0.157 120.226 119.914 0.258 0.000 2.295 217 V HA -0.333 3.787 4.120 0.000 0.000 0.246 217 V C 2.563 178.811 176.094 0.257 0.000 1.049 217 V CA 1.916 64.377 62.300 0.268 0.000 1.024 217 V CB -0.660 31.286 31.823 0.205 0.000 0.648 217 V HN 0.563 nan 8.190 nan 0.000 0.447 218 C N -0.513 118.929 119.300 0.236 0.000 2.413 218 C HA -0.199 4.261 4.460 0.000 0.000 0.277 218 C C 2.531 177.679 174.990 0.265 0.000 1.265 218 C CA 1.175 60.380 59.018 0.313 0.000 1.752 218 C CB -1.363 26.520 27.740 0.238 0.000 1.998 218 C HN 0.649 nan 8.230 nan 0.000 0.489 219 F N 0.754 120.711 119.950 0.012 0.000 2.075 219 F HA -0.097 4.430 4.527 0.000 0.000 0.297 219 F C 2.004 177.651 175.800 -0.255 0.000 1.113 219 F CA 1.722 59.630 58.000 -0.154 0.000 1.218 219 F CB -0.537 38.299 39.000 -0.274 0.000 0.984 219 F HN 0.153 nan 8.300 nan 0.000 0.472 220 F N 0.634 120.644 119.950 0.100 0.000 2.171 220 F HA -0.104 4.423 4.527 0.000 0.000 0.300 220 F C 2.514 178.142 175.800 -0.287 0.000 1.090 220 F CA 1.462 59.425 58.000 -0.061 0.000 1.293 220 F CB -0.747 38.283 39.000 0.051 0.000 1.013 220 F HN -0.157 nan 8.300 nan 0.000 0.486 221 R N -0.297 120.082 120.500 -0.201 0.000 2.081 221 R HA -0.210 4.130 4.340 0.000 0.000 0.235 221 R C 2.157 178.010 176.300 -0.746 0.000 1.131 221 R CA 1.452 57.120 56.100 -0.720 0.000 0.960 221 R CB -0.551 29.331 30.300 -0.698 0.000 0.856 221 R HN 0.222 nan 8.270 nan 0.000 0.436 222 Q N 1.359 120.877 119.800 -0.469 0.000 2.061 222 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 222 Q C 1.948 177.611 176.000 -0.561 0.000 0.984 222 Q CA 1.615 57.187 55.803 -0.386 0.000 0.846 222 Q CB -0.378 28.200 28.738 -0.267 0.000 0.902 222 Q HN 0.344 nan 8.270 nan 0.000 0.421 223 L N -0.066 120.798 121.223 -0.597 0.000 2.079 223 L HA -0.194 4.146 4.340 0.000 0.000 0.210 223 L C 1.889 178.533 176.870 -0.378 0.000 1.081 223 L CA 1.597 56.110 54.840 -0.544 0.000 0.752 223 L CB -0.265 41.555 42.059 -0.399 0.000 0.896 223 L HN 0.197 nan 8.230 nan 0.000 0.433 224 K N -0.689 119.564 120.400 -0.245 0.000 2.505 224 K HA 0.028 4.348 4.320 0.000 0.000 0.192 224 K C -0.228 176.574 176.600 0.336 0.000 1.025 224 K CA -0.007 56.316 56.287 0.060 0.000 1.086 224 K CB 0.172 32.639 32.500 -0.055 0.000 0.840 224 K HN 0.050 nan 8.250 nan 0.000 0.514 225 F N -1.125 118.780 119.950 -0.075 0.000 2.884 225 F HA -0.308 4.219 4.527 0.000 0.000 0.294 225 F C 1.001 176.842 175.800 0.068 0.000 0.723 225 F CA 0.500 58.499 58.000 -0.001 0.000 1.294 225 F CB -2.687 36.327 39.000 0.024 0.000 1.551 225 F HN 0.409 nan 8.300 nan 0.000 0.363 226 H N -1.657 117.330 119.070 -0.138 0.000 2.387 226 H HA -0.053 4.503 4.556 0.000 0.000 0.299 226 H C 0.798 176.016 175.328 -0.183 0.000 1.090 226 H CA 0.778 56.677 56.048 -0.247 0.000 1.332 226 H CB 0.051 29.482 29.762 -0.552 0.000 1.386 226 H HN 0.076 nan 8.280 nan 0.000 0.516 227 F N 1.832 121.864 119.950 0.137 0.000 2.412 227 F HA 0.105 4.632 4.527 0.000 0.000 0.348 227 F C 1.182 177.044 175.800 0.102 0.000 1.102 227 F CA -0.720 57.339 58.000 0.097 0.000 1.196 227 F CB 0.772 39.783 39.000 0.018 0.000 1.144 227 F HN -0.054 nan 8.300 nan 0.000 0.541 228 T N -1.994 112.774 114.554 0.356 0.000 2.936 228 T HA 0.303 4.653 4.350 0.000 0.000 0.282 228 T C 1.071 175.948 174.700 0.295 0.000 1.003 228 T CA -0.184 62.068 62.100 0.253 0.000 1.005 228 T CB 1.259 70.242 68.868 0.191 0.000 1.097 228 T HN 0.527 nan 8.240 nan 0.000 0.532 229 S N -0.051 115.765 115.700 0.193 0.000 2.507 229 S HA -0.055 4.415 4.470 0.000 0.000 0.235 229 S C 1.380 176.133 174.600 0.256 0.000 0.988 229 S CA 0.503 58.806 58.200 0.171 0.000 0.944 229 S CB -0.549 62.705 63.200 0.090 0.000 0.762 229 S HN 0.768 nan 8.310 nan 0.000 0.526 230 N N 0.137 118.953 118.700 0.192 0.000 2.227 230 N HA 0.081 4.821 4.740 0.000 0.000 0.196 230 N C -0.674 174.775 175.510 -0.102 0.000 1.142 230 N CA 0.097 53.185 53.050 0.064 0.000 0.887 230 N CB 0.603 39.125 38.487 0.060 0.000 1.022 230 N HN 0.579 nan 8.380 nan 0.000 0.500 231 H N 0.301 119.303 119.070 -0.112 0.000 2.970 231 H HA 0.191 4.747 4.556 0.000 0.000 0.315 231 H C -0.815 174.511 175.328 -0.004 0.000 0.992 231 H CA -0.440 55.538 56.048 -0.116 0.000 1.363 231 H CB 0.272 30.059 29.762 0.042 0.000 1.532 231 H HN 0.200 nan 8.280 nan 0.000 0.514 232 H N 4.390 123.702 119.070 0.404 0.000 3.549 232 H HA -0.057 4.499 4.556 0.000 0.000 0.200 232 H C -0.372 175.002 175.328 0.077 0.000 1.260 232 H CA -0.398 55.783 56.048 0.221 0.000 1.307 232 H CB -1.216 28.381 29.762 -0.273 0.000 2.553 232 H HN 0.553 nan 8.280 nan 0.000 0.525 233 F N 2.691 122.761 119.950 0.199 0.000 2.250 233 F HA -0.032 4.495 4.527 0.000 0.000 0.301 233 F C 2.165 177.966 175.800 0.001 0.000 1.077 233 F CA 1.957 59.980 58.000 0.038 0.000 1.348 233 F CB 0.095 39.135 39.000 0.067 0.000 1.040 233 F HN 0.437 nan 8.300 nan 0.000 0.509 234 G N -0.571 108.229 108.800 0.001 0.000 2.422 234 G HA2 -0.305 3.655 3.960 0.000 0.000 0.218 234 G HA3 -0.305 3.655 3.960 0.000 0.000 0.218 234 G C 1.550 176.165 174.900 -0.474 0.000 1.140 234 G CA 0.650 45.676 45.100 -0.123 0.000 0.775 234 G HN 0.473 nan 8.290 nan 0.000 0.545 235 F N 1.496 121.083 119.950 -0.605 0.000 2.134 235 F HA -0.001 4.526 4.527 0.000 0.000 0.299 235 F C 2.599 177.905 175.800 -0.824 0.000 1.097 235 F CA 1.909 59.431 58.000 -0.796 0.000 1.264 235 F CB -0.053 38.304 39.000 -1.072 0.000 1.001 235 F HN 0.222 nan 8.300 nan 0.000 0.479 236 E N 0.299 120.011 120.200 -0.814 0.000 2.038 236 E HA -0.245 4.105 4.350 0.000 0.000 0.195 236 E C 2.411 178.103 176.600 -1.513 0.000 1.000 236 E CA 1.126 56.850 56.400 -1.128 0.000 0.803 236 E CB -0.525 28.606 29.700 -0.948 0.000 0.750 236 E HN 0.506 nan 8.360 nan 0.000 0.448 237 A N 1.603 123.474 122.820 -1.582 0.000 1.883 237 A HA -0.191 4.129 4.320 0.000 0.000 0.217 237 A C 2.427 179.617 177.584 -0.658 0.000 1.186 237 A CA 1.986 53.412 52.037 -1.018 0.000 0.624 237 A CB -0.778 17.791 19.000 -0.718 0.000 0.822 237 A HN 0.314 nan 8.150 nan 0.000 0.444 238 A N -0.450 121.619 122.820 -1.250 0.000 1.978 238 A HA 0.132 4.452 4.320 0.000 0.000 0.220 238 A C 2.441 179.639 177.584 -0.643 0.000 1.170 238 A CA 2.201 53.409 52.037 -1.382 0.000 0.636 238 A CB -0.841 16.983 19.000 -1.961 0.000 0.810 238 A HN 1.073 nan 8.150 nan 0.000 0.448 239 A N -1.378 120.969 122.820 -0.789 0.000 1.930 239 A HA 0.009 4.329 4.320 0.000 0.000 0.215 239 A C 1.937 179.480 177.584 -0.069 0.000 1.176 239 A CA 1.166 52.878 52.037 -0.542 0.000 0.632 239 A CB -0.686 17.872 19.000 -0.737 0.000 0.819 239 A HN 0.689 nan 8.150 nan 0.000 0.445 240 W N -1.014 120.230 121.300 -0.093 0.000 2.333 240 W HA -0.164 4.496 4.660 0.000 0.000 0.316 240 W C 2.164 178.823 176.519 0.233 0.000 1.215 240 W CA 0.834 58.257 57.345 0.129 0.000 1.278 240 W CB -1.728 27.809 29.460 0.128 0.000 1.154 240 W HN 0.525 nan 8.180 nan 0.000 0.486 241 Y N -0.741 119.778 120.300 0.365 0.000 2.139 241 Y HA -0.311 4.239 4.550 0.000 0.000 0.282 241 Y C 2.645 178.796 175.900 0.418 0.000 1.179 241 Y CA 2.316 60.674 58.100 0.431 0.000 1.161 241 Y CB -0.924 37.794 38.460 0.430 0.000 0.970 241 Y HN -0.012 nan 8.280 nan 0.000 0.511 242 W N -0.027 121.330 121.300 0.095 0.000 2.358 242 W HA -0.266 4.394 4.660 0.000 0.000 0.303 242 W C 2.174 178.633 176.519 -0.101 0.000 1.208 242 W CA 2.134 59.419 57.345 -0.100 0.000 1.274 242 W CB -0.396 28.903 29.460 -0.269 0.000 1.138 242 W HN 0.269 nan 8.180 nan 0.000 0.515 243 H N -0.772 118.370 119.070 0.121 0.000 2.357 243 H HA -0.177 4.379 4.556 0.000 0.000 0.301 243 H C 1.979 177.283 175.328 -0.040 0.000 1.082 243 H CA 1.661 57.725 56.048 0.026 0.000 1.342 243 H CB -1.299 28.541 29.762 0.130 0.000 1.389 243 H HN 0.278 nan 8.280 nan 0.000 0.511 244 F N 1.324 121.281 119.950 0.012 0.000 2.091 244 F HA -0.222 4.305 4.527 0.000 0.000 0.299 244 F C 2.236 177.906 175.800 -0.216 0.000 1.103 244 F CA 1.179 59.121 58.000 -0.097 0.000 1.228 244 F CB -0.514 38.416 39.000 -0.117 0.000 0.984 244 F HN -0.142 nan 8.300 nan 0.000 0.477 245 V N 0.643 120.114 119.914 -0.739 0.000 2.626 245 V HA -0.249 3.871 4.120 0.000 0.000 0.252 245 V C 2.029 177.818 176.094 -0.508 0.000 1.067 245 V CA 2.116 63.916 62.300 -0.834 0.000 1.081 245 V CB -0.713 30.648 31.823 -0.771 0.000 0.686 245 V HN 0.457 nan 8.190 nan 0.000 0.468 246 D N -0.046 120.057 120.400 -0.495 0.000 2.123 246 D HA -0.115 4.525 4.640 0.000 0.000 0.200 246 D C 2.044 178.278 176.300 -0.111 0.000 0.976 246 D CA 1.322 55.144 54.000 -0.297 0.000 0.831 246 D CB 0.025 40.682 40.800 -0.239 0.000 0.974 246 D HN 0.243 nan 8.370 nan 0.000 0.469 247 V N 0.116 119.955 119.914 -0.125 0.000 2.323 247 V HA -0.174 3.946 4.120 0.000 0.000 0.244 247 V C 2.778 178.877 176.094 0.010 0.000 1.041 247 V CA 1.160 63.458 62.300 -0.003 0.000 1.025 247 V CB -0.365 31.488 31.823 0.049 0.000 0.656 247 V HN 0.093 nan 8.190 nan 0.000 0.451 248 V N -0.146 119.603 119.914 -0.276 0.000 2.250 248 V HA -0.363 3.757 4.120 0.000 0.000 0.250 248 V C 2.155 178.139 176.094 -0.183 0.000 1.060 248 V CA 2.717 64.803 62.300 -0.358 0.000 1.030 248 V CB -0.884 30.433 31.823 -0.844 0.000 0.643 248 V HN 0.815 nan 8.190 nan 0.000 0.445 249 W N 0.480 121.512 121.300 -0.447 0.000 2.318 249 W HA -0.219 4.441 4.660 0.000 0.000 0.313 249 W C 2.216 178.672 176.519 -0.104 0.000 1.221 249 W CA 1.992 59.058 57.345 -0.466 0.000 1.266 249 W CB -0.381 28.811 29.460 -0.448 0.000 1.150 249 W HN 0.249 nan 8.180 nan 0.000 0.496 250 L N -0.265 120.903 121.223 -0.090 0.000 2.013 250 L HA -0.298 4.042 4.340 0.000 0.000 0.212 250 L C 2.581 179.363 176.870 -0.146 0.000 1.073 250 L CA 1.933 56.695 54.840 -0.131 0.000 0.753 250 L CB -1.290 40.720 42.059 -0.082 0.000 0.890 250 L HN -0.122 nan 8.230 nan 0.000 0.432 251 F N -0.439 119.420 119.950 -0.151 0.000 2.186 251 F HA -0.177 4.350 4.527 0.000 0.000 0.299 251 F C 2.301 178.150 175.800 0.082 0.000 1.090 251 F CA 1.073 59.012 58.000 -0.103 0.000 1.307 251 F CB -0.376 38.403 39.000 -0.368 0.000 1.019 251 F HN -0.059 nan 8.300 nan 0.000 0.489 252 L N -1.530 119.793 121.223 0.167 0.000 2.017 252 L HA -0.273 4.067 4.340 0.000 0.000 0.208 252 L C 2.380 179.145 176.870 -0.176 0.000 1.073 252 L CA 1.456 56.253 54.840 -0.071 0.000 0.745 252 L CB -0.832 41.026 42.059 -0.335 0.000 0.894 252 L HN 0.132 nan 8.230 nan 0.000 0.432 253 Y N 0.258 120.180 120.300 -0.631 0.000 2.081 253 Y HA -0.302 4.248 4.550 0.000 0.000 0.280 253 Y C 2.404 178.321 175.900 0.028 0.000 1.163 253 Y CA 2.036 59.850 58.100 -0.476 0.000 1.135 253 Y CB -0.401 37.622 38.460 -0.728 0.000 0.970 253 Y HN -0.148 nan 8.280 nan 0.000 0.498 254 V N -0.926 119.015 119.914 0.046 0.000 2.453 254 V HA -0.251 3.869 4.120 0.000 0.000 0.247 254 V C 2.296 178.491 176.094 0.168 0.000 1.048 254 V CA 1.984 64.371 62.300 0.144 0.000 1.049 254 V CB -0.669 31.203 31.823 0.081 0.000 0.672 254 V HN 0.401 nan 8.190 nan 0.000 0.457 255 S N -0.205 115.599 115.700 0.172 0.000 2.336 255 S HA 0.066 4.536 4.470 0.000 0.000 0.216 255 S C 1.853 176.522 174.600 0.116 0.000 1.032 255 S CA 1.372 59.712 58.200 0.234 0.000 0.973 255 S CB -0.096 63.267 63.200 0.271 0.000 0.888 255 S HN 0.454 nan 8.310 nan 0.000 0.455 256 I N -0.711 119.719 120.570 -0.234 0.000 2.556 256 I HA 0.007 4.177 4.170 0.000 0.000 0.251 256 I C 1.881 177.969 176.117 -0.048 0.000 1.105 256 I CA 0.927 61.935 61.300 -0.486 0.000 1.436 256 I CB -0.207 37.278 38.000 -0.859 0.000 1.139 256 I HN 0.236 nan 8.210 nan 0.000 0.438 257 Y N -0.749 119.512 120.300 -0.066 0.000 2.286 257 Y HA -0.200 4.350 4.550 0.000 0.000 0.293 257 Y C 2.267 178.211 175.900 0.074 0.000 1.124 257 Y CA 1.272 59.390 58.100 0.030 0.000 1.178 257 Y CB -0.136 38.285 38.460 -0.065 0.000 1.010 257 Y HN 0.261 nan 8.280 nan 0.000 0.536 258 W N -0.924 120.327 121.300 -0.081 0.000 2.720 258 W HA -0.058 4.602 4.660 0.000 0.000 0.301 258 W C 2.071 178.646 176.519 0.094 0.000 1.097 258 W CA 0.071 57.363 57.345 -0.088 0.000 1.573 258 W CB -1.425 27.861 29.460 -0.289 0.000 1.160 258 W HN 0.201 nan 8.180 nan 0.000 0.520 259 W N 1.546 122.877 121.300 0.051 0.000 2.342 259 W HA -0.044 4.616 4.660 0.000 0.000 0.297 259 W C 2.147 178.770 176.519 0.173 0.000 1.213 259 W CA 2.954 60.294 57.345 -0.008 0.000 1.251 259 W CB -0.673 28.770 29.460 -0.027 0.000 1.136 259 W HN 0.008 nan 8.180 nan 0.000 0.526 260 G N -0.057 108.961 108.800 0.363 0.000 3.026 260 G HA2 0.072 4.032 3.960 0.000 0.000 0.208 260 G HA3 0.072 4.032 3.960 0.000 0.000 0.208 260 G C 0.477 175.595 174.900 0.364 0.000 1.169 260 G CA 0.397 45.741 45.100 0.406 0.000 0.788 260 G HN 0.237 nan 8.290 nan 0.000 0.533 261 S N 0.000 115.810 115.700 0.183 0.000 2.498 261 S HA 0.000 4.470 4.470 0.000 0.000 0.327 261 S CA 0.000 58.270 58.200 0.116 0.000 1.107 261 S CB 0.000 63.293 63.200 0.155 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517