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 1yko_1_K DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.569 122.140 120.570 0.002 0.000 2.396 2 I HA 0.187 4.357 4.170 -0.000 0.000 0.289 2 I C 0.277 176.396 176.117 0.003 0.000 1.056 2 I CA -0.040 61.262 61.300 0.002 0.000 1.365 2 I CB 0.244 38.245 38.000 0.003 0.000 1.407 2 I HN 0.268 nan 8.210 nan 0.000 0.509 3 E N 6.202 126.404 120.200 0.002 0.000 2.151 3 E HA 0.446 4.796 4.350 -0.000 0.000 0.275 3 E C -0.529 176.073 176.600 0.002 0.000 0.936 3 E CA -0.906 55.496 56.400 0.002 0.000 0.777 3 E CB 2.670 32.371 29.700 0.002 0.000 1.108 3 E HN 0.246 nan 8.360 nan 0.000 0.401 4 L N 1.541 122.766 121.223 0.003 0.000 2.544 4 L HA 0.378 4.718 4.340 -0.000 0.000 0.256 4 L C 0.311 177.182 176.870 0.002 0.000 1.097 4 L CA -0.751 54.091 54.840 0.003 0.000 0.812 4 L CB 0.315 42.376 42.059 0.004 0.000 1.440 4 L HN 0.444 nan 8.230 nan 0.000 0.496 5 L N 1.854 123.078 121.223 0.002 0.000 2.455 5 L HA 0.195 4.535 4.340 -0.000 0.000 0.272 5 L C -1.828 175.044 176.870 0.003 0.000 1.174 5 L CA -1.518 53.323 54.840 0.002 0.000 0.869 5 L CB 0.069 42.129 42.059 0.001 0.000 1.130 5 L HN 0.458 nan 8.230 nan 0.000 0.474 6 P HA 0.086 nan 4.420 nan 0.000 0.271 6 P C -0.455 176.847 177.300 0.004 0.000 1.216 6 P CA -0.450 62.652 63.100 0.003 0.000 0.776 6 P CB 0.576 32.277 31.700 0.002 0.000 0.881 7 E N 1.137 121.341 120.200 0.006 0.000 2.398 7 E HA 0.054 4.404 4.350 -0.000 0.000 0.263 7 E C -0.468 176.138 176.600 0.010 0.000 1.046 7 E CA -0.145 56.261 56.400 0.010 0.000 0.908 7 E CB 0.419 30.128 29.700 0.015 0.000 0.963 7 E HN 0.358 nan 8.360 nan 0.000 0.431 8 T N 5.919 120.480 114.554 0.012 0.000 2.853 8 T HA 0.133 4.483 4.350 -0.000 0.000 0.298 8 T C -2.179 172.531 174.700 0.016 0.000 0.978 8 T CA -0.925 61.182 62.100 0.011 0.000 1.152 8 T CB 0.536 69.410 68.868 0.010 0.000 0.914 8 T HN 0.378 nan 8.240 nan 0.000 0.539 9 P HA 0.186 nan 4.420 nan 0.000 0.269 9 P C -0.225 177.089 177.300 0.023 0.000 1.209 9 P CA -0.303 62.805 63.100 0.014 0.000 0.776 9 P CB 0.544 32.247 31.700 0.006 0.000 0.876 10 S N 2.049 117.768 115.700 0.032 0.000 2.617 10 S HA 0.270 4.739 4.470 -0.000 0.000 0.269 10 S C -0.526 174.095 174.600 0.035 0.000 1.292 10 S CA -0.374 57.858 58.200 0.053 0.000 1.010 10 S CB 0.027 63.275 63.200 0.080 0.000 0.944 10 S HN 0.289 nan 8.310 nan 0.000 0.536 11 Q N 1.064 120.890 119.800 0.043 0.000 2.456 11 Q HA 0.303 4.643 4.340 -0.000 0.000 0.283 11 Q C -0.427 175.599 176.000 0.042 0.000 1.084 11 Q CA -0.597 55.223 55.803 0.027 0.000 0.801 11 Q CB 1.589 30.336 28.738 0.015 0.000 1.434 11 Q HN 0.791 nan 8.270 nan 0.000 0.419 12 T N -0.067 114.503 114.554 0.026 0.000 2.903 12 T HA 0.188 4.537 4.350 -0.000 0.000 0.314 12 T C 1.156 175.875 174.700 0.032 0.000 1.078 12 T CA 0.774 62.894 62.100 0.033 0.000 1.114 12 T CB 0.491 69.362 68.868 0.006 0.000 0.987 12 T HN 0.615 nan 8.240 nan 0.000 0.548 13 A N 3.155 126.008 122.820 0.054 0.000 2.066 13 A HA 0.458 4.777 4.320 -0.000 0.000 0.218 13 A C 1.437 178.980 177.584 -0.067 0.000 1.157 13 A CA 1.038 53.070 52.037 -0.008 0.000 0.670 13 A CB -1.400 17.613 19.000 0.021 0.000 0.804 13 A HN 1.968 nan 8.150 nan 0.000 0.453 14 G N -1.457 107.310 108.800 -0.056 0.000 2.781 14 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.683 14 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.683 14 G C -1.225 173.567 174.900 -0.180 0.000 1.390 14 G CA -0.191 44.850 45.100 -0.098 0.000 0.850 14 G HN 0.182 nan 8.290 nan 0.000 0.557 15 P HA -0.038 nan 4.420 nan 0.000 0.219 15 P C 0.584 177.600 177.300 -0.475 0.000 1.150 15 P CA 1.510 64.333 63.100 -0.461 0.000 0.814 15 P CB 0.009 31.259 31.700 -0.749 0.000 0.787 16 Y N -0.607 119.671 120.300 -0.038 0.000 2.811 16 Y HA 0.199 4.749 4.550 -0.001 0.000 0.330 16 Y C 1.995 177.817 175.900 -0.129 0.000 1.081 16 Y CA -0.692 57.382 58.100 -0.044 0.000 1.408 16 Y CB -0.847 37.598 38.460 -0.025 0.000 1.235 16 Y HN -0.226 nan 8.280 nan 0.000 0.529 17 V N -0.270 119.525 119.914 -0.197 0.000 2.626 17 V HA -0.283 3.836 4.120 -0.000 0.000 0.252 17 V C 1.745 177.630 176.094 -0.348 0.000 1.067 17 V CA 2.113 64.210 62.300 -0.340 0.000 1.081 17 V CB -0.210 31.333 31.823 -0.466 0.000 0.686 17 V HN 0.633 nan 8.190 nan 0.000 0.468 18 H N 0.627 119.665 119.070 -0.054 0.000 2.353 18 H HA -0.109 4.447 4.556 -0.000 0.000 0.300 18 H C 2.243 177.541 175.328 -0.050 0.000 1.090 18 H CA 2.113 58.145 56.048 -0.026 0.000 1.327 18 H CB -0.354 29.449 29.762 0.069 0.000 1.383 18 H HN 0.636 nan 8.280 nan 0.000 0.508 19 I N -1.519 119.102 120.570 0.085 0.000 2.423 19 I HA -0.083 4.086 4.170 -0.000 0.000 0.254 19 I C 2.197 178.293 176.117 -0.034 0.000 1.151 19 I CA 1.866 63.178 61.300 0.019 0.000 1.421 19 I CB -0.192 37.814 38.000 0.010 0.000 1.079 19 I HN 0.196 nan 8.210 nan 0.000 0.431 20 G N 0.912 109.668 108.800 -0.073 0.000 2.743 20 G HA2 0.307 4.267 3.960 -0.000 0.000 0.206 20 G HA3 0.307 4.267 3.960 -0.000 0.000 0.206 20 G C 1.356 176.180 174.900 -0.128 0.000 1.115 20 G CA -0.008 45.032 45.100 -0.101 0.000 0.782 20 G HN 0.391 nan 8.290 nan 0.000 0.524 21 L N -0.277 120.833 121.223 -0.189 0.000 2.966 21 L HA 0.513 4.853 4.340 -0.000 0.000 0.262 21 L C 0.855 177.747 176.870 0.036 0.000 1.165 21 L CA 0.202 54.930 54.840 -0.187 0.000 0.978 21 L CB 1.092 42.773 42.059 -0.630 0.000 1.337 21 L HN 0.171 nan 8.230 nan 0.000 0.563 22 A N -0.204 122.631 122.820 0.025 0.000 3.474 22 A HA 0.391 4.711 4.320 -0.000 0.000 0.251 22 A C 0.489 178.000 177.584 -0.122 0.000 1.062 22 A CA -0.319 51.723 52.037 0.008 0.000 0.945 22 A CB -0.037 19.195 19.000 0.386 0.000 1.296 22 A HN 0.072 nan 8.150 nan 0.000 0.592 23 L N 0.267 121.400 121.223 -0.150 0.000 2.081 23 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 23 L C 2.362 179.135 176.870 -0.163 0.000 1.080 23 L CA 2.530 57.296 54.840 -0.125 0.000 0.754 23 L CB -0.394 41.603 42.059 -0.104 0.000 0.893 23 L HN 0.803 nan 8.230 nan 0.000 0.433 24 E N -0.478 119.549 120.200 -0.290 0.000 2.072 24 E HA -0.206 4.143 4.350 -0.000 0.000 0.191 24 E C 2.216 178.699 176.600 -0.196 0.000 0.985 24 E CA 1.013 57.252 56.400 -0.269 0.000 0.801 24 E CB -0.065 29.385 29.700 -0.416 0.000 0.750 24 E HN 0.464 nan 8.360 nan 0.000 0.452 25 A N 0.592 123.270 122.820 -0.237 0.000 2.067 25 A HA 0.046 4.366 4.320 -0.000 0.000 0.219 25 A C 2.120 179.636 177.584 -0.113 0.000 1.158 25 A CA 1.283 53.245 52.037 -0.126 0.000 0.661 25 A CB -0.288 18.667 19.000 -0.075 0.000 0.801 25 A HN 0.344 nan 8.150 nan 0.000 0.452 26 A N -1.570 121.210 122.820 -0.068 0.000 2.251 26 A HA 0.429 4.748 4.320 -0.000 0.000 0.209 26 A C 1.659 179.233 177.584 -0.017 0.000 1.187 26 A CA 1.011 53.048 52.037 -0.001 0.000 0.823 26 A CB -0.886 18.148 19.000 0.057 0.000 0.846 26 A HN 1.794 nan 8.150 nan 0.000 0.486 27 G N -0.254 108.522 108.800 -0.040 0.000 2.198 27 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.257 27 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.257 27 G C -0.302 174.576 174.900 -0.037 0.000 1.042 27 G CA 0.262 45.342 45.100 -0.034 0.000 0.791 27 G HN 0.479 nan 8.290 nan 0.000 0.502 28 N N 0.525 119.197 118.700 -0.047 0.000 2.384 28 N HA 0.606 5.346 4.740 -0.000 0.000 0.301 28 N C -2.327 173.151 175.510 -0.053 0.000 1.133 28 N CA -1.545 51.478 53.050 -0.046 0.000 0.853 28 N CB 1.993 40.454 38.487 -0.044 0.000 1.241 28 N HN 0.096 nan 8.380 nan 0.000 0.502 29 P HA 0.077 nan 4.420 nan 0.000 0.271 29 P C -0.137 177.134 177.300 -0.047 0.000 1.216 29 P CA -0.121 62.954 63.100 -0.042 0.000 0.771 29 P CB 0.277 31.959 31.700 -0.031 0.000 0.864 30 T N 1.417 115.940 114.554 -0.051 0.000 2.816 30 T HA 0.425 4.775 4.350 -0.000 0.000 0.282 30 T C 0.599 175.281 174.700 -0.028 0.000 0.993 30 T CA -0.686 61.383 62.100 -0.051 0.000 0.994 30 T CB 1.125 69.954 68.868 -0.066 0.000 1.025 30 T HN 0.294 nan 8.240 nan 0.000 0.529 31 R N 0.061 120.549 120.500 -0.020 0.000 2.527 31 R HA 0.339 4.679 4.340 -0.000 0.000 0.243 31 R C 1.193 177.498 176.300 0.007 0.000 1.206 31 R CA -0.826 55.272 56.100 -0.005 0.000 1.134 31 R CB 0.288 30.588 30.300 -0.000 0.000 1.347 31 R HN 0.666 nan 8.270 nan 0.000 0.580 32 D N 0.925 121.335 120.400 0.016 0.000 2.092 32 D HA -0.142 4.498 4.640 -0.000 0.000 0.193 32 D C -0.022 176.304 176.300 0.043 0.000 0.994 32 D CA 1.707 55.722 54.000 0.026 0.000 0.828 32 D CB 0.230 41.045 40.800 0.026 0.000 0.963 32 D HN 0.357 nan 8.370 nan 0.000 0.450 33 Q N 0.651 120.484 119.800 0.056 0.000 2.333 33 Q HA 0.307 4.646 4.340 -0.000 0.000 0.265 33 Q C -0.630 175.431 176.000 0.103 0.000 0.989 33 Q CA -0.413 55.445 55.803 0.091 0.000 0.842 33 Q CB 2.177 30.979 28.738 0.106 0.000 1.262 33 Q HN 0.022 nan 8.270 nan 0.000 0.451 34 E N 2.522 122.801 120.200 0.133 0.000 2.266 34 E HA 0.408 4.757 4.350 -0.000 0.000 0.268 34 E C -0.739 176.016 176.600 0.258 0.000 0.879 34 E CA -0.810 55.678 56.400 0.147 0.000 0.762 34 E CB 2.319 32.067 29.700 0.080 0.000 1.199 34 E HN 0.529 nan 8.360 nan 0.000 0.422 35 I N 2.365 123.093 120.570 0.263 0.000 2.301 35 I HA 0.268 4.438 4.170 -0.000 0.000 0.292 35 I C 0.268 176.670 176.117 0.475 0.000 1.046 35 I CA -0.175 61.317 61.300 0.321 0.000 1.282 35 I CB 0.602 38.692 38.000 0.151 0.000 1.409 35 I HN 0.273 nan 8.210 nan 0.000 0.484 36 W N 5.494 126.894 121.300 0.167 0.000 3.878 36 W HA 0.168 4.828 4.660 -0.001 0.000 0.372 36 W C 0.568 177.150 176.519 0.105 0.000 1.166 36 W CA -0.607 56.814 57.345 0.126 0.000 0.923 36 W CB 1.234 30.772 29.460 0.130 0.000 1.827 36 W HN 0.541 nan 8.180 nan 0.000 0.625 37 N N 1.280 119.654 118.700 -0.544 0.000 2.521 37 N HA -0.025 4.715 4.740 -0.000 0.000 0.188 37 N C -0.075 175.441 175.510 0.010 0.000 1.146 37 N CA 0.497 53.325 53.050 -0.370 0.000 0.893 37 N CB -0.256 37.904 38.487 -0.545 0.000 0.975 37 N HN 0.144 nan 8.380 nan 0.000 0.451 38 R N 0.522 121.084 120.500 0.103 0.000 2.346 38 R HA 0.267 4.606 4.340 -0.000 0.000 0.309 38 R C 0.211 176.559 176.300 0.080 0.000 1.119 38 R CA -0.425 55.757 56.100 0.136 0.000 1.112 38 R CB 0.556 30.929 30.300 0.121 0.000 1.132 38 R HN 0.071 nan 8.270 nan 0.000 0.538 39 L N 1.475 122.726 121.223 0.046 0.000 2.131 39 L HA 0.106 4.446 4.340 -0.000 0.000 0.206 39 L C 0.916 177.730 176.870 -0.094 0.000 1.087 39 L CA 1.198 55.978 54.840 -0.100 0.000 0.767 39 L CB 0.026 41.998 42.059 -0.145 0.000 0.917 39 L HN 0.444 nan 8.230 nan 0.000 0.441 40 A N -0.713 122.178 122.820 0.119 0.000 2.342 40 A HA 0.559 4.879 4.320 -0.000 0.000 0.323 40 A C -0.326 177.375 177.584 0.194 0.000 1.125 40 A CA -0.646 51.519 52.037 0.214 0.000 0.785 40 A CB 0.756 19.885 19.000 0.216 0.000 1.221 40 A HN 0.020 nan 8.150 nan 0.000 0.463 41 K N 2.424 122.937 120.400 0.189 0.000 2.144 41 K HA 0.314 4.634 4.320 -0.000 0.000 0.270 41 K C -1.856 174.882 176.600 0.230 0.000 1.005 41 K CA -1.758 54.623 56.287 0.156 0.000 0.932 41 K CB 1.130 33.688 32.500 0.098 0.000 1.021 41 K HN 0.302 nan 8.250 nan 0.000 0.462 42 P HA -0.249 nan 4.420 nan 0.000 0.218 42 P C 0.242 177.504 177.300 -0.063 0.000 1.150 42 P CA 1.466 64.560 63.100 -0.010 0.000 0.841 42 P CB 0.112 31.792 31.700 -0.032 0.000 0.784 43 D N -2.021 118.402 120.400 0.039 0.000 2.336 43 D HA 0.126 4.766 4.640 -0.000 0.000 0.228 43 D C 0.344 176.704 176.300 0.101 0.000 1.120 43 D CA -0.202 53.819 54.000 0.036 0.000 0.839 43 D CB -0.129 40.686 40.800 0.024 0.000 0.932 43 D HN 0.026 nan 8.370 nan 0.000 0.509 44 A N 2.236 125.189 122.820 0.222 0.000 2.340 44 A HA 0.463 4.783 4.320 -0.000 0.000 0.268 44 A C -2.126 175.577 177.584 0.198 0.000 1.100 44 A CA -1.121 51.039 52.037 0.205 0.000 0.803 44 A CB 0.252 19.370 19.000 0.197 0.000 1.043 44 A HN 0.091 nan 8.150 nan 0.000 0.488 45 P HA 0.485 nan 4.420 nan 0.000 0.275 45 P C 0.342 177.587 177.300 -0.091 0.000 1.228 45 P CA 1.041 64.134 63.100 -0.012 0.000 0.786 45 P CB 0.981 32.650 31.700 -0.052 0.000 0.927 46 G N 1.131 109.896 108.800 -0.060 0.000 2.603 46 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.686 46 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.686 46 G C -1.009 173.872 174.900 -0.031 0.000 1.286 46 G CA -0.765 44.267 45.100 -0.113 0.000 0.871 46 G HN 0.688 nan 8.290 nan 0.000 0.568 47 E N 0.527 120.682 120.200 -0.076 0.000 2.104 47 E HA 0.173 4.523 4.350 -0.000 0.000 0.278 47 E C 0.162 176.758 176.600 -0.005 0.000 1.127 47 E CA -0.406 55.987 56.400 -0.012 0.000 0.897 47 E CB -0.035 29.635 29.700 -0.050 0.000 1.043 47 E HN 0.463 nan 8.360 nan 0.000 0.410 48 H N 5.677 124.734 119.070 -0.022 0.000 2.955 48 H HA 0.113 4.669 4.556 -0.000 0.000 0.290 48 H C 0.356 175.712 175.328 0.047 0.000 1.047 48 H CA 0.150 56.211 56.048 0.021 0.000 1.484 48 H CB 0.072 29.857 29.762 0.037 0.000 1.501 48 H HN 0.468 nan 8.280 nan 0.000 0.521 49 I N 1.062 121.707 120.570 0.125 0.000 2.846 49 I HA 0.385 4.554 4.170 -0.000 0.000 0.307 49 I C -1.049 175.159 176.117 0.152 0.000 1.053 49 I CA -1.409 59.984 61.300 0.155 0.000 1.050 49 I CB 2.110 40.248 38.000 0.230 0.000 1.239 49 I HN 0.210 nan 8.210 nan 0.000 0.439 50 L N 5.403 126.702 121.223 0.126 0.000 2.298 50 L HA 0.603 4.943 4.340 -0.000 0.000 0.284 50 L C -1.331 175.573 176.870 0.057 0.000 1.013 50 L CA -0.291 54.569 54.840 0.033 0.000 0.824 50 L CB 1.213 43.273 42.059 0.001 0.000 1.221 50 L HN 0.627 nan 8.230 nan 0.000 0.418 51 L N 6.670 127.917 121.223 0.041 0.000 2.309 51 L HA 0.664 5.004 4.340 -0.000 0.000 0.282 51 L C -0.697 176.069 176.870 -0.172 0.000 1.036 51 L CA -0.723 54.163 54.840 0.077 0.000 0.806 51 L CB 1.584 43.800 42.059 0.262 0.000 1.220 51 L HN 0.554 nan 8.230 nan 0.000 0.429 52 L N 0.938 121.914 121.223 -0.412 0.000 2.469 52 L HA 1.072 5.412 4.340 -0.000 0.000 0.256 52 L C -0.539 175.721 176.870 -1.017 0.000 1.006 52 L CA -0.504 53.839 54.840 -0.827 0.000 0.832 52 L CB 1.148 42.955 42.059 -0.419 0.000 1.421 52 L HN 0.633 nan 8.230 nan 0.000 0.410 53 G N 0.597 108.571 108.800 -1.376 0.000 2.356 53 G HA2 0.513 4.473 3.960 -0.000 0.000 0.294 53 G HA3 0.513 4.473 3.960 -0.000 0.000 0.294 53 G C -2.096 172.431 174.900 -0.620 0.000 1.423 53 G CA -0.591 44.036 45.100 -0.788 0.000 0.806 53 G HN 0.775 nan 8.290 nan 0.000 0.527 54 Q N -1.250 118.437 119.800 -0.189 0.000 2.433 54 Q HA 0.691 5.031 4.340 -0.000 0.000 0.279 54 Q C -1.109 174.827 176.000 -0.105 0.000 1.105 54 Q CA -1.039 54.666 55.803 -0.162 0.000 0.815 54 Q CB 3.255 31.800 28.738 -0.321 0.000 1.403 54 Q HN 0.399 nan 8.270 nan 0.000 0.435 55 V N 1.677 121.476 119.914 -0.192 0.000 2.448 55 V HA 0.441 4.561 4.120 -0.000 0.000 0.295 55 V C -1.277 174.626 176.094 -0.319 0.000 1.025 55 V CA -0.708 61.525 62.300 -0.111 0.000 0.859 55 V CB 0.579 32.418 31.823 0.026 0.000 0.988 55 V HN 0.607 nan 8.190 nan 0.000 0.431 56 Y N 2.289 122.607 120.300 0.031 0.000 2.509 56 Y HA 0.588 5.138 4.550 -0.000 0.000 0.341 56 Y C 0.354 176.263 175.900 0.015 0.000 1.038 56 Y CA -1.000 57.110 58.100 0.015 0.000 1.089 56 Y CB 1.590 40.044 38.460 -0.010 0.000 1.241 56 Y HN 0.821 nan 8.280 nan 0.000 0.468 57 D N -0.440 120.062 120.400 0.170 0.000 2.539 57 D HA 0.259 4.899 4.640 -0.000 0.000 0.276 57 D C 1.359 177.690 176.300 0.052 0.000 1.206 57 D CA -0.551 53.505 54.000 0.092 0.000 1.081 57 D CB 0.179 41.022 40.800 0.072 0.000 1.142 57 D HN 0.630 nan 8.370 nan 0.000 0.595 58 G N -1.316 107.495 108.800 0.019 0.000 2.559 58 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.216 58 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.216 58 G C 0.751 175.612 174.900 -0.065 0.000 1.126 58 G CA 0.153 45.245 45.100 -0.013 0.000 0.778 58 G HN 0.434 nan 8.290 nan 0.000 0.543 59 N N 0.092 118.718 118.700 -0.124 0.000 2.205 59 N HA 0.132 4.872 4.740 -0.000 0.000 0.201 59 N C 1.556 176.774 175.510 -0.486 0.000 1.128 59 N CA 0.698 53.572 53.050 -0.295 0.000 0.867 59 N CB 0.756 39.040 38.487 -0.339 0.000 0.996 59 N HN 0.326 nan 8.380 nan 0.000 0.503 60 G N 0.770 109.424 108.800 -0.243 0.000 2.143 60 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.249 60 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.249 60 G C -0.293 174.647 174.900 0.065 0.000 0.981 60 G CA 0.099 45.119 45.100 -0.133 0.000 0.665 60 G HN 0.545 nan 8.290 nan 0.000 0.528 61 H N -0.937 118.237 119.070 0.173 0.000 2.483 61 H HA 0.610 5.166 4.556 -0.000 0.000 0.338 61 H C 0.811 176.199 175.328 0.100 0.000 1.152 61 H CA -1.063 55.067 56.048 0.136 0.000 1.264 61 H CB 1.218 31.017 29.762 0.061 0.000 1.510 61 H HN 0.145 nan 8.280 nan 0.000 0.530 62 L N 2.306 123.604 121.223 0.124 0.000 2.416 62 L HA 0.070 4.410 4.340 -0.000 0.000 0.272 62 L C -0.346 176.460 176.870 -0.106 0.000 1.161 62 L CA -0.467 54.304 54.840 -0.116 0.000 0.845 62 L CB 0.699 42.657 42.059 -0.167 0.000 1.119 62 L HN 0.376 nan 8.230 nan 0.000 0.464 63 V N 5.249 125.085 119.914 -0.131 0.000 2.304 63 V HA 0.191 4.311 4.120 -0.000 0.000 0.262 63 V C 1.010 177.034 176.094 -0.116 0.000 1.061 63 V CA -0.263 61.987 62.300 -0.083 0.000 0.872 63 V CB 0.568 32.376 31.823 -0.026 0.000 1.077 63 V HN 0.702 nan 8.190 nan 0.000 0.480 64 R N 2.248 122.607 120.500 -0.235 0.000 2.335 64 R HA 0.090 4.430 4.340 -0.000 0.000 0.223 64 R C 0.073 176.311 176.300 -0.103 0.000 0.940 64 R CA 0.351 56.241 56.100 -0.350 0.000 1.086 64 R CB 0.094 29.807 30.300 -0.978 0.000 1.073 64 R HN 0.874 nan 8.270 nan 0.000 0.504 65 D N -1.369 119.076 120.400 0.074 0.000 2.620 65 D HA -0.028 4.612 4.640 -0.000 0.000 0.260 65 D C 0.064 176.503 176.300 0.231 0.000 1.367 65 D CA -0.425 53.743 54.000 0.280 0.000 0.805 65 D CB 0.135 41.081 40.800 0.244 0.000 1.096 65 D HN -0.050 nan 8.370 nan 0.000 0.488 66 S N -0.136 115.690 115.700 0.210 0.000 2.593 66 S HA 0.535 5.005 4.470 -0.000 0.000 0.269 66 S C -0.372 174.424 174.600 0.327 0.000 1.334 66 S CA -0.737 57.584 58.200 0.202 0.000 1.015 66 S CB 0.815 64.087 63.200 0.120 0.000 0.912 66 S HN 0.234 nan 8.310 nan 0.000 0.541 67 F N 1.871 121.889 119.950 0.114 0.000 2.557 67 F HA 0.690 5.217 4.527 -0.000 0.000 0.316 67 F C -1.941 173.939 175.800 0.133 0.000 1.141 67 F CA -1.207 56.864 58.000 0.119 0.000 0.922 67 F CB 1.131 40.165 39.000 0.057 0.000 1.194 67 F HN 0.558 nan 8.300 nan 0.000 0.443 68 L N 4.965 125.786 121.223 -0.671 0.000 2.354 68 L HA 0.583 4.923 4.340 -0.000 0.000 0.269 68 L C -0.838 175.579 176.870 -0.754 0.000 1.005 68 L CA -0.555 53.941 54.840 -0.573 0.000 0.819 68 L CB 2.175 43.847 42.059 -0.644 0.000 1.311 68 L HN 0.526 nan 8.230 nan 0.000 0.423 69 E N 1.479 121.443 120.200 -0.392 0.000 2.224 69 E HA 0.622 4.972 4.350 -0.000 0.000 0.265 69 E C -1.252 175.225 176.600 -0.204 0.000 0.878 69 E CA -0.772 55.413 56.400 -0.358 0.000 0.759 69 E CB 2.837 32.536 29.700 -0.002 0.000 1.164 69 E HN 0.425 nan 8.360 nan 0.000 0.414 70 V N 0.149 119.870 119.914 -0.322 0.000 2.667 70 V HA 0.626 4.745 4.120 -0.000 0.000 0.308 70 V C -0.756 175.447 176.094 0.183 0.000 1.048 70 V CA -0.848 61.406 62.300 -0.076 0.000 0.928 70 V CB 1.955 33.700 31.823 -0.130 0.000 1.004 70 V HN 0.792 nan 8.190 nan 0.000 0.444 71 W N 5.531 126.891 121.300 0.100 0.000 2.884 71 W HA 0.642 5.302 4.660 0.000 0.000 0.336 71 W C -1.290 175.380 176.519 0.252 0.000 1.038 71 W CA -0.484 57.007 57.345 0.244 0.000 1.247 71 W CB 2.041 31.667 29.460 0.277 0.000 1.351 71 W HN 1.017 nan 8.180 nan 0.000 0.446 72 Q N 3.761 123.483 119.800 -0.131 0.000 2.565 72 Q HA 0.821 5.161 4.340 -0.000 0.000 0.294 72 Q C -1.501 174.220 176.000 -0.465 0.000 1.005 72 Q CA -0.992 54.683 55.803 -0.212 0.000 0.771 72 Q CB 2.058 30.749 28.738 -0.079 0.000 1.486 72 Q HN 0.342 nan 8.270 nan 0.000 0.422 73 A N 0.844 123.232 122.820 -0.721 0.000 2.252 73 A HA 0.592 4.911 4.320 -0.000 0.000 0.305 73 A C -0.574 176.714 177.584 -0.493 0.000 1.097 73 A CA -0.170 51.358 52.037 -0.848 0.000 0.849 73 A CB 0.303 18.659 19.000 -1.073 0.000 1.142 73 A HN 0.868 nan 8.150 nan 0.000 0.499 74 D N -0.225 119.871 120.400 -0.507 0.000 2.440 74 D HA 0.415 5.055 4.640 -0.000 0.000 0.269 74 D C 1.124 177.091 176.300 -0.554 0.000 1.249 74 D CA 0.158 53.690 54.000 -0.780 0.000 1.055 74 D CB 0.063 40.488 40.800 -0.625 0.000 1.104 74 D HN 0.447 nan 8.370 nan 0.000 0.561 75 A N -0.586 121.930 122.820 -0.506 0.000 2.070 75 A HA -0.178 4.141 4.320 -0.000 0.000 0.220 75 A C 1.569 179.001 177.584 -0.254 0.000 1.159 75 A CA 1.085 52.916 52.037 -0.344 0.000 0.656 75 A CB -0.707 18.122 19.000 -0.286 0.000 0.800 75 A HN 0.514 nan 8.150 nan 0.000 0.453 76 N N -0.791 117.765 118.700 -0.240 0.000 2.353 76 N HA 0.135 4.875 4.740 -0.000 0.000 0.185 76 N C 0.995 176.397 175.510 -0.180 0.000 1.098 76 N CA 0.971 53.916 53.050 -0.174 0.000 0.872 76 N CB 0.287 38.693 38.487 -0.135 0.000 0.970 76 N HN 0.621 nan 8.380 nan 0.000 0.467 77 G N 1.152 109.801 108.800 -0.251 0.000 2.204 77 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.244 77 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.244 77 G C -0.475 174.257 174.900 -0.279 0.000 1.062 77 G CA -0.222 44.714 45.100 -0.275 0.000 0.798 77 G HN 0.363 nan 8.290 nan 0.000 0.496 78 E N -0.920 119.102 120.200 -0.298 0.000 2.222 78 E HA 0.455 4.805 4.350 -0.000 0.000 0.267 78 E C -0.938 175.496 176.600 -0.277 0.000 0.884 78 E CA -0.980 55.297 56.400 -0.205 0.000 0.764 78 E CB 1.505 31.154 29.700 -0.084 0.000 1.169 78 E HN 0.271 nan 8.360 nan 0.000 0.413 79 Y N 2.059 122.314 120.300 -0.074 0.000 2.504 79 Y HA 0.038 4.588 4.550 -0.000 0.000 0.351 79 Y C 0.360 176.262 175.900 0.002 0.000 0.988 79 Y CA -0.531 57.491 58.100 -0.129 0.000 1.239 79 Y CB 0.703 39.116 38.460 -0.079 0.000 1.128 79 Y HN 0.180 nan 8.280 nan 0.000 0.525 80 Q N 4.164 124.045 119.800 0.135 0.000 2.472 80 Q HA -0.000 4.340 4.340 -0.000 0.000 0.227 80 Q C 0.635 176.802 176.000 0.279 0.000 1.156 80 Q CA -0.112 55.797 55.803 0.177 0.000 0.924 80 Q CB 0.426 29.256 28.738 0.153 0.000 1.354 80 Q HN 0.809 nan 8.270 nan 0.000 0.525 81 D N 0.585 121.192 120.400 0.346 0.000 2.224 81 D HA -0.097 4.543 4.640 -0.000 0.000 0.205 81 D C 0.207 176.670 176.300 0.271 0.000 0.965 81 D CA 0.269 54.516 54.000 0.412 0.000 0.852 81 D CB 0.178 41.172 40.800 0.324 0.000 0.947 81 D HN 0.280 nan 8.370 nan 0.000 0.494 82 A N 0.590 123.526 122.820 0.194 0.000 2.544 82 A HA 0.179 4.499 4.320 -0.000 0.000 0.301 82 A C -0.801 176.879 177.584 0.160 0.000 1.368 82 A CA -0.459 51.668 52.037 0.149 0.000 1.045 82 A CB -1.132 17.928 19.000 0.100 0.000 1.129 82 A HN 0.291 nan 8.150 nan 0.000 0.540 83 Y N 3.548 123.896 120.300 0.081 0.000 2.402 83 Y HA 0.320 4.870 4.550 -0.000 0.000 0.333 83 Y C 0.292 176.230 175.900 0.063 0.000 1.076 83 Y CA 0.773 58.923 58.100 0.082 0.000 1.299 83 Y CB 0.419 38.932 38.460 0.089 0.000 1.197 83 Y HN 0.726 nan 8.280 nan 0.000 0.517 84 N N 5.481 124.028 118.700 -0.255 0.000 2.431 84 N HA 0.128 4.868 4.740 -0.000 0.000 0.275 84 N C -0.387 174.959 175.510 -0.274 0.000 1.091 84 N CA -0.464 52.512 53.050 -0.123 0.000 0.922 84 N CB 1.380 39.840 38.487 -0.044 0.000 1.666 84 N HN 0.837 nan 8.380 nan 0.000 0.484 85 L N 1.810 122.963 121.223 -0.117 0.000 2.551 85 L HA 0.066 4.406 4.340 -0.000 0.000 0.228 85 L C 1.447 178.284 176.870 -0.054 0.000 1.153 85 L CA 0.864 55.653 54.840 -0.085 0.000 0.851 85 L CB 0.089 42.171 42.059 0.037 0.000 0.959 85 L HN 0.565 nan 8.230 nan 0.000 0.451 86 E N -0.527 119.647 120.200 -0.044 0.000 2.385 86 E HA -0.009 4.341 4.350 -0.000 0.000 0.194 86 E C 0.193 176.779 176.600 -0.024 0.000 1.013 86 E CA -0.216 56.172 56.400 -0.019 0.000 0.866 86 E CB 0.225 29.923 29.700 -0.003 0.000 0.832 86 E HN 0.419 nan 8.360 nan 0.000 0.500 87 N N 0.669 119.334 118.700 -0.057 0.000 2.479 87 N HA 0.007 4.747 4.740 -0.000 0.000 0.257 87 N C 0.574 176.076 175.510 -0.014 0.000 1.232 87 N CA 0.228 53.253 53.050 -0.042 0.000 0.920 87 N CB 0.989 39.425 38.487 -0.085 0.000 1.105 87 N HN 0.026 nan 8.380 nan 0.000 0.444 88 A N 1.337 124.180 122.820 0.038 0.000 1.929 88 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 88 A C 0.352 178.027 177.584 0.152 0.000 1.176 88 A CA 1.094 53.182 52.037 0.086 0.000 0.628 88 A CB -0.181 18.876 19.000 0.094 0.000 0.816 88 A HN 0.572 nan 8.150 nan 0.000 0.444 89 F N -0.070 119.857 119.950 -0.038 0.000 2.569 89 F HA 0.533 5.060 4.527 -0.000 0.000 0.312 89 F C -1.445 174.322 175.800 -0.055 0.000 1.109 89 F CA -1.430 56.539 58.000 -0.052 0.000 0.919 89 F CB 1.518 40.474 39.000 -0.073 0.000 1.211 89 F HN -0.036 nan 8.300 nan 0.000 0.446 90 N N 3.286 121.401 118.700 -0.975 0.000 2.314 90 N HA 0.199 4.939 4.740 -0.000 0.000 0.294 90 N C -0.149 174.785 175.510 -0.960 0.000 1.029 90 N CA -0.353 52.289 53.050 -0.679 0.000 0.845 90 N CB 2.190 40.385 38.487 -0.486 0.000 1.321 90 N HN 0.569 nan 8.380 nan 0.000 0.481 91 S N 0.776 116.238 115.700 -0.396 0.000 2.515 91 S HA 0.059 4.529 4.470 -0.000 0.000 0.231 91 S C 0.182 174.900 174.600 0.196 0.000 0.987 91 S CA 0.448 58.517 58.200 -0.219 0.000 0.936 91 S CB -0.106 62.914 63.200 -0.299 0.000 0.766 91 S HN 0.509 nan 8.310 nan 0.000 0.528 92 F N 0.778 120.898 119.950 0.283 0.000 2.508 92 F HA 0.693 5.219 4.527 -0.000 0.000 0.325 92 F C 0.229 176.185 175.800 0.260 0.000 1.090 92 F CA -0.493 57.748 58.000 0.401 0.000 0.945 92 F CB 1.461 40.727 39.000 0.442 0.000 1.156 92 F HN -0.013 nan 8.300 nan 0.000 0.463 93 G N 4.422 112.881 108.800 -0.569 0.000 2.677 93 G HA2 0.631 4.590 3.960 -0.000 0.000 0.291 93 G HA3 0.631 4.590 3.960 -0.000 0.000 0.291 93 G C -2.036 172.438 174.900 -0.710 0.000 1.435 93 G CA -1.126 43.718 45.100 -0.428 0.000 0.826 93 G HN 0.630 nan 8.290 nan 0.000 0.491 94 R N -0.223 120.003 120.500 -0.456 0.000 2.621 94 R HA 0.773 5.113 4.340 -0.000 0.000 0.284 94 R C -1.177 174.696 176.300 -0.712 0.000 0.998 94 R CA -0.749 55.060 56.100 -0.485 0.000 0.895 94 R CB 2.299 32.565 30.300 -0.056 0.000 1.195 94 R HN 0.607 nan 8.270 nan 0.000 0.450 95 T N -0.117 113.997 114.554 -0.734 0.000 2.838 95 T HA 0.846 5.196 4.350 -0.000 0.000 0.292 95 T C -1.665 172.858 174.700 -0.294 0.000 1.113 95 T CA -0.442 61.195 62.100 -0.772 0.000 1.008 95 T CB 1.986 70.572 68.868 -0.469 0.000 1.259 95 T HN 0.742 nan 8.240 nan 0.000 0.520 96 A N 1.110 123.959 122.820 0.049 0.000 2.612 96 A HA 0.750 5.069 4.320 -0.000 0.000 0.293 96 A C -0.404 177.384 177.584 0.340 0.000 1.075 96 A CA -0.524 51.717 52.037 0.340 0.000 0.680 96 A CB 1.290 20.708 19.000 0.697 0.000 1.279 96 A HN 1.115 nan 8.150 nan 0.000 0.411 97 T N -0.203 114.543 114.554 0.321 0.000 2.771 97 T HA 0.697 5.047 4.350 -0.000 0.000 0.281 97 T C 0.265 175.075 174.700 0.183 0.000 0.982 97 T CA 0.220 62.461 62.100 0.234 0.000 0.978 97 T CB 0.872 69.850 68.868 0.183 0.000 0.930 97 T HN 1.398 nan 8.240 nan 0.000 0.447 98 T N 0.280 114.906 114.554 0.120 0.000 2.870 98 T HA 0.543 4.893 4.350 -0.000 0.000 0.277 98 T C 0.575 175.335 174.700 0.099 0.000 1.000 98 T CA -0.977 61.193 62.100 0.117 0.000 0.982 98 T CB 0.664 69.581 68.868 0.082 0.000 1.249 98 T HN 0.385 nan 8.240 nan 0.000 0.589 99 F N 0.654 120.625 119.950 0.035 0.000 2.367 99 F HA 0.065 4.592 4.527 -0.001 0.000 0.298 99 F C 2.202 178.020 175.800 0.031 0.000 1.094 99 F CA 0.615 58.637 58.000 0.037 0.000 1.409 99 F CB 0.021 39.043 39.000 0.037 0.000 1.064 99 F HN 0.535 nan 8.300 nan 0.000 0.528 100 D N 0.080 120.598 120.400 0.196 0.000 2.162 100 D HA 0.059 4.699 4.640 -0.000 0.000 0.205 100 D C 0.930 177.280 176.300 0.084 0.000 0.964 100 D CA 0.825 54.898 54.000 0.121 0.000 0.847 100 D CB -0.061 40.800 40.800 0.102 0.000 0.988 100 D HN 0.118 nan 8.370 nan 0.000 0.480 101 A N 0.794 123.664 122.820 0.084 0.000 2.536 101 A HA 0.532 4.852 4.320 -0.000 0.000 0.329 101 A C 1.041 178.653 177.584 0.047 0.000 1.321 101 A CA -0.459 51.618 52.037 0.067 0.000 0.804 101 A CB 0.856 19.914 19.000 0.097 0.000 1.126 101 A HN 0.095 nan 8.150 nan 0.000 0.480 102 G N 0.597 109.395 108.800 -0.002 0.000 2.882 102 G HA2 0.165 4.125 3.960 -0.000 0.000 0.206 102 G HA3 0.165 4.125 3.960 -0.000 0.000 0.206 102 G C 0.361 175.238 174.900 -0.038 0.000 1.155 102 G CA 0.421 45.492 45.100 -0.049 0.000 0.800 102 G HN 0.666 nan 8.290 nan 0.000 0.524 103 E N 0.355 120.550 120.200 -0.008 0.000 2.222 103 E HA 0.419 4.769 4.350 -0.000 0.000 0.267 103 E C -0.372 176.251 176.600 0.040 0.000 0.884 103 E CA -1.339 55.026 56.400 -0.058 0.000 0.764 103 E CB 1.316 30.953 29.700 -0.104 0.000 1.169 103 E HN 0.297 nan 8.360 nan 0.000 0.413 104 W N 2.862 124.159 121.300 -0.005 0.000 2.516 104 W HA 0.605 5.265 4.660 -0.000 0.000 0.343 104 W C -0.899 175.600 176.519 -0.034 0.000 1.094 104 W CA -0.807 56.531 57.345 -0.012 0.000 1.250 104 W CB 0.700 30.141 29.460 -0.030 0.000 1.308 104 W HN 0.502 nan 8.180 nan 0.000 0.588 105 T N 0.187 114.884 114.554 0.238 0.000 2.906 105 T HA 0.754 5.104 4.350 -0.000 0.000 0.295 105 T C -1.535 173.221 174.700 0.094 0.000 1.075 105 T CA -0.873 61.258 62.100 0.052 0.000 1.005 105 T CB 2.359 71.207 68.868 -0.034 0.000 1.136 105 T HN 0.497 nan 8.240 nan 0.000 0.498 106 L N 1.575 122.766 121.223 -0.054 0.000 2.543 106 L HA 0.439 4.779 4.340 -0.000 0.000 0.265 106 L C -1.406 175.348 176.870 -0.194 0.000 0.945 106 L CA -0.435 54.382 54.840 -0.038 0.000 0.869 106 L CB 1.977 44.132 42.059 0.159 0.000 1.294 106 L HN 0.854 nan 8.230 nan 0.000 0.405 107 H N 3.164 122.282 119.070 0.081 0.000 2.551 107 H HA 0.641 5.197 4.556 -0.000 0.000 0.321 107 H C -0.574 174.814 175.328 0.100 0.000 1.028 107 H CA -0.310 55.799 56.048 0.102 0.000 1.215 107 H CB 1.954 31.779 29.762 0.105 0.000 1.414 107 H HN 0.610 nan 8.280 nan 0.000 0.480 108 T N 1.492 116.153 114.554 0.178 0.000 2.648 108 T HA 0.404 4.754 4.350 -0.000 0.000 0.304 108 T C -1.047 173.650 174.700 -0.006 0.000 1.312 108 T CA -0.524 61.667 62.100 0.151 0.000 1.023 108 T CB 1.156 70.138 68.868 0.189 0.000 1.612 108 T HN 0.370 nan 8.240 nan 0.000 0.487 109 V N 0.392 120.251 119.914 -0.090 0.000 2.769 109 V HA 0.719 4.839 4.120 -0.000 0.000 0.312 109 V C -0.048 175.898 176.094 -0.247 0.000 1.058 109 V CA -1.051 61.072 62.300 -0.296 0.000 0.952 109 V CB 1.440 32.949 31.823 -0.523 0.000 1.019 109 V HN 0.950 nan 8.190 nan 0.000 0.445 110 K N 4.507 124.742 120.400 -0.277 0.000 2.412 110 K HA 0.309 4.629 4.320 -0.000 0.000 0.284 110 K C -2.190 174.190 176.600 -0.368 0.000 1.046 110 K CA -1.413 54.643 56.287 -0.385 0.000 0.999 110 K CB 0.616 32.825 32.500 -0.485 0.000 0.941 110 K HN 0.703 nan 8.250 nan 0.000 0.474 111 P HA 0.020 nan 4.420 nan 0.000 0.269 111 P C -0.119 177.003 177.300 -0.297 0.000 1.215 111 P CA -0.269 62.635 63.100 -0.327 0.000 0.780 111 P CB 0.847 32.370 31.700 -0.296 0.000 0.898 112 G N 0.770 109.385 108.800 -0.309 0.000 2.547 112 G HA2 0.390 4.349 3.960 -0.000 0.000 0.291 112 G HA3 0.390 4.349 3.960 -0.000 0.000 0.291 112 G C -0.541 174.241 174.900 -0.197 0.000 1.211 112 G CA -0.660 44.300 45.100 -0.233 0.000 0.950 112 G HN 0.361 nan 8.290 nan 0.000 0.504 113 V N 0.445 120.285 119.914 -0.123 0.000 2.508 113 V HA 0.333 4.453 4.120 -0.000 0.000 0.281 113 V C 0.612 176.669 176.094 -0.061 0.000 1.041 113 V CA -0.273 61.989 62.300 -0.062 0.000 1.016 113 V CB 0.645 32.454 31.823 -0.024 0.000 0.984 113 V HN 0.646 nan 8.190 nan 0.000 0.478 114 V N 2.585 122.489 119.914 -0.017 0.000 2.815 114 V HA 0.714 4.834 4.120 -0.000 0.000 0.314 114 V C -0.282 175.853 176.094 0.069 0.000 1.064 114 V CA -1.125 61.188 62.300 0.021 0.000 0.952 114 V CB 2.028 33.886 31.823 0.057 0.000 1.020 114 V HN 0.697 nan 8.190 nan 0.000 0.439 115 N N 2.759 121.494 118.700 0.057 0.000 2.495 115 N HA 0.409 5.149 4.740 -0.000 0.000 0.280 115 N C -0.049 175.491 175.510 0.049 0.000 1.168 115 N CA -0.487 52.590 53.050 0.047 0.000 0.978 115 N CB 0.748 39.252 38.487 0.029 0.000 1.191 115 N HN 1.025 nan 8.380 nan 0.000 0.497 116 N N -0.447 118.268 118.700 0.025 0.000 2.443 116 N HA 0.257 4.997 4.740 -0.000 0.000 0.294 116 N C 0.562 176.074 175.510 0.004 0.000 1.289 116 N CA -0.307 52.746 53.050 0.005 0.000 0.966 116 N CB -0.351 38.125 38.487 -0.019 0.000 1.122 116 N HN 0.407 nan 8.380 nan 0.000 0.569 117 A N -1.261 121.553 122.820 -0.009 0.000 2.015 117 A HA 0.185 4.505 4.320 -0.000 0.000 0.219 117 A C 1.871 179.454 177.584 -0.001 0.000 1.163 117 A CA 1.636 53.670 52.037 -0.005 0.000 0.646 117 A CB -1.148 17.844 19.000 -0.013 0.000 0.806 117 A HN 0.834 nan 8.150 nan 0.000 0.448 118 A N -2.115 120.704 122.820 -0.003 0.000 2.275 118 A HA 0.445 4.765 4.320 -0.000 0.000 0.212 118 A C 1.715 179.301 177.584 0.003 0.000 1.201 118 A CA 1.084 53.121 52.037 -0.000 0.000 0.843 118 A CB -0.660 18.339 19.000 -0.003 0.000 0.873 118 A HN 1.748 nan 8.150 nan 0.000 0.492 119 G N -1.432 107.371 108.800 0.006 0.000 2.195 119 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.246 119 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.246 119 G C 0.240 175.145 174.900 0.009 0.000 0.984 119 G CA 0.113 45.218 45.100 0.008 0.000 0.633 119 G HN 0.795 nan 8.290 nan 0.000 0.525 120 V N 3.661 123.579 119.914 0.007 0.000 2.508 120 V HA 0.388 4.508 4.120 -0.000 0.000 0.281 120 V C -1.125 174.978 176.094 0.015 0.000 1.041 120 V CA -1.007 61.297 62.300 0.007 0.000 1.016 120 V CB 1.148 32.972 31.823 0.002 0.000 0.984 120 V HN 0.280 nan 8.190 nan 0.000 0.478 121 P HA 0.214 nan 4.420 nan 0.000 0.276 121 P C -0.630 176.698 177.300 0.046 0.000 1.230 121 P CA -0.139 62.980 63.100 0.031 0.000 0.776 121 P CB 0.806 32.520 31.700 0.023 0.000 0.888 122 M N 1.959 121.604 119.600 0.075 0.000 2.444 122 M HA 0.506 4.985 4.480 -0.000 0.000 0.319 122 M C 0.739 177.147 176.300 0.179 0.000 1.183 122 M CA -0.830 54.538 55.300 0.115 0.000 1.032 122 M CB 1.594 34.258 32.600 0.108 0.000 1.569 122 M HN 0.319 nan 8.290 nan 0.000 0.468 123 A N 2.014 124.993 122.820 0.266 0.000 2.386 123 A HA 0.459 4.779 4.320 -0.000 0.000 0.248 123 A C -2.399 175.386 177.584 0.335 0.000 1.082 123 A CA -1.322 50.900 52.037 0.307 0.000 0.789 123 A CB -0.708 18.520 19.000 0.380 0.000 1.025 123 A HN 0.456 nan 8.150 nan 0.000 0.490 124 P HA 0.066 nan 4.420 nan 0.000 0.256 124 P C -0.643 176.708 177.300 0.084 0.000 1.189 124 P CA 0.998 64.172 63.100 0.124 0.000 0.808 124 P CB -0.036 31.734 31.700 0.116 0.000 0.793 125 H N 2.827 121.760 119.070 -0.229 0.000 2.834 125 H HA 0.627 5.183 4.556 -0.000 0.000 0.369 125 H C -1.040 174.099 175.328 -0.315 0.000 1.174 125 H CA -1.313 54.391 56.048 -0.572 0.000 1.165 125 H CB 1.490 30.692 29.762 -0.932 0.000 1.820 125 H HN 0.138 nan 8.280 nan 0.000 0.558 126 I N 2.349 122.732 120.570 -0.311 0.000 2.439 126 I HA 0.117 4.287 4.170 -0.000 0.000 0.285 126 I C -0.473 175.632 176.117 -0.019 0.000 1.021 126 I CA -0.743 60.462 61.300 -0.158 0.000 1.091 126 I CB 1.505 39.413 38.000 -0.153 0.000 1.242 126 I HN 0.427 nan 8.210 nan 0.000 0.439 127 N N 7.879 126.668 118.700 0.148 0.000 2.442 127 N HA 0.413 5.153 4.740 -0.000 0.000 0.265 127 N C -0.654 175.000 175.510 0.240 0.000 1.138 127 N CA 0.168 53.372 53.050 0.256 0.000 0.956 127 N CB 1.648 40.358 38.487 0.371 0.000 1.067 127 N HN 0.443 nan 8.380 nan 0.000 0.474 128 I N 0.880 121.594 120.570 0.240 0.000 2.530 128 I HA 0.212 4.382 4.170 -0.000 0.000 0.297 128 I C -0.050 176.210 176.117 0.239 0.000 1.011 128 I CA -0.600 60.804 61.300 0.172 0.000 1.107 128 I CB 1.830 39.902 38.000 0.120 0.000 1.285 128 I HN 0.229 nan 8.210 nan 0.000 0.436 129 S N 5.806 121.593 115.700 0.145 0.000 2.552 129 S HA 0.509 4.979 4.470 -0.000 0.000 0.314 129 S C -0.805 173.710 174.600 -0.142 0.000 1.099 129 S CA -0.437 57.791 58.200 0.046 0.000 1.070 129 S CB 1.512 64.814 63.200 0.170 0.000 0.998 129 S HN 0.362 nan 8.310 nan 0.000 0.474 130 L N 4.665 125.720 121.223 -0.280 0.000 2.282 130 L HA 0.711 5.050 4.340 -0.000 0.000 0.288 130 L C -1.697 174.952 176.870 -0.368 0.000 1.033 130 L CA -0.071 54.634 54.840 -0.224 0.000 0.807 130 L CB -0.008 41.973 42.059 -0.129 0.000 1.209 130 L HN 0.500 nan 8.230 nan 0.000 0.423 131 F N 4.342 124.309 119.950 0.027 0.000 2.532 131 F HA 0.914 5.440 4.527 -0.001 0.000 0.321 131 F C 0.273 176.118 175.800 0.076 0.000 1.089 131 F CA -0.161 57.891 58.000 0.088 0.000 0.926 131 F CB 2.019 41.161 39.000 0.237 0.000 1.168 131 F HN 0.711 nan 8.300 nan 0.000 0.459 132 A N 1.795 124.739 122.820 0.206 0.000 2.522 132 A HA 0.603 4.923 4.320 -0.000 0.000 0.291 132 A C -1.264 176.344 177.584 0.039 0.000 1.039 132 A CA -1.246 50.851 52.037 0.100 0.000 0.643 132 A CB 1.155 20.197 19.000 0.069 0.000 1.310 132 A HN 0.869 nan 8.150 nan 0.000 0.436 133 R N 0.305 120.807 120.500 0.002 0.000 2.537 133 R HA 0.500 4.839 4.340 -0.000 0.000 0.280 133 R C 0.895 177.188 176.300 -0.011 0.000 1.058 133 R CA 0.813 56.900 56.100 -0.021 0.000 1.057 133 R CB 0.436 30.705 30.300 -0.052 0.000 0.973 133 R HN 2.546 nan 8.270 nan 0.000 0.438 134 G N 2.944 111.734 108.800 -0.016 0.000 2.234 134 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.235 134 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.235 134 G C 0.143 175.023 174.900 -0.034 0.000 0.997 134 G CA 0.043 45.132 45.100 -0.019 0.000 0.623 134 G HN 0.588 nan 8.290 nan 0.000 0.514 135 I N 2.414 122.963 120.570 -0.036 0.000 2.282 135 I HA 0.227 4.397 4.170 -0.000 0.000 0.290 135 I C 1.143 177.233 176.117 -0.045 0.000 1.090 135 I CA -0.863 60.395 61.300 -0.070 0.000 1.231 135 I CB 0.945 38.887 38.000 -0.096 0.000 1.434 135 I HN -0.016 nan 8.210 nan 0.000 0.487 136 N N 4.953 123.620 118.700 -0.054 0.000 2.120 136 N HA -0.035 4.705 4.740 -0.000 0.000 0.188 136 N C 0.396 175.893 175.510 -0.023 0.000 1.024 136 N CA 1.403 54.433 53.050 -0.033 0.000 0.852 136 N CB 0.446 38.909 38.487 -0.040 0.000 1.003 136 N HN 0.528 nan 8.380 nan 0.000 0.424 137 I N 1.447 121.971 120.570 -0.076 0.000 2.545 137 I HA 0.088 4.257 4.170 -0.000 0.000 0.292 137 I C -0.275 175.708 176.117 -0.223 0.000 1.040 137 I CA -0.942 60.304 61.300 -0.090 0.000 1.068 137 I CB 1.404 39.319 38.000 -0.143 0.000 1.251 137 I HN 0.158 nan 8.210 nan 0.000 0.424 138 H N 6.714 125.559 119.070 -0.375 0.000 2.948 138 H HA 0.165 4.720 4.556 -0.000 0.000 0.351 138 H C -1.319 173.586 175.328 -0.705 0.000 1.079 138 H CA -0.189 55.446 56.048 -0.688 0.000 1.407 138 H CB 0.334 29.353 29.762 -1.240 0.000 1.373 138 H HN 0.479 nan 8.280 nan 0.000 0.605 139 L N 3.605 124.433 121.223 -0.657 0.000 2.289 139 L HA 0.212 4.552 4.340 -0.000 0.000 0.285 139 L C 0.390 177.038 176.870 -0.369 0.000 1.049 139 L CA -0.611 53.845 54.840 -0.641 0.000 0.804 139 L CB 0.847 42.332 42.059 -0.957 0.000 1.195 139 L HN 0.560 nan 8.230 nan 0.000 0.428 140 H N 1.611 120.664 119.070 -0.029 0.000 2.488 140 H HA 0.447 5.003 4.556 -0.001 0.000 0.322 140 H C -0.363 175.241 175.328 0.460 0.000 1.078 140 H CA -0.129 56.056 56.048 0.230 0.000 1.260 140 H CB 2.090 31.979 29.762 0.212 0.000 1.425 140 H HN 0.497 nan 8.280 nan 0.000 0.471 141 T N 2.632 117.548 114.554 0.603 0.000 2.843 141 T HA 0.490 4.840 4.350 -0.000 0.000 0.302 141 T C -0.763 174.244 174.700 0.511 0.000 1.232 141 T CA -0.776 61.635 62.100 0.519 0.000 1.009 141 T CB 1.778 70.865 68.868 0.365 0.000 1.254 141 T HN 0.603 nan 8.240 nan 0.000 0.504 142 R N 1.612 122.419 120.500 0.511 0.000 2.670 142 R HA 0.643 4.983 4.340 -0.000 0.000 0.289 142 R C -1.066 175.202 176.300 -0.052 0.000 0.965 142 R CA -0.817 55.424 56.100 0.234 0.000 0.899 142 R CB 1.962 32.407 30.300 0.243 0.000 1.173 142 R HN 0.527 nan 8.270 nan 0.000 0.456 143 L N 3.386 124.345 121.223 -0.440 0.000 2.282 143 L HA 0.479 4.818 4.340 -0.000 0.000 0.288 143 L C -1.417 174.927 176.870 -0.877 0.000 1.033 143 L CA -0.470 53.817 54.840 -0.921 0.000 0.807 143 L CB 0.533 41.978 42.059 -1.024 0.000 1.209 143 L HN 0.572 nan 8.230 nan 0.000 0.423 144 Y N 3.377 123.261 120.300 -0.694 0.000 2.621 144 Y HA 0.547 5.097 4.550 -0.000 0.000 0.334 144 Y C -0.647 174.783 175.900 -0.783 0.000 1.074 144 Y CA -0.398 57.342 58.100 -0.600 0.000 1.149 144 Y CB 1.788 40.126 38.460 -0.203 0.000 1.302 144 Y HN 0.351 nan 8.280 nan 0.000 0.501 145 F N 0.694 120.646 119.950 0.004 0.000 2.480 145 F HA 0.228 4.755 4.527 -0.000 0.000 0.329 145 F C 0.960 176.809 175.800 0.082 0.000 1.091 145 F CA -1.049 56.893 58.000 -0.098 0.000 0.972 145 F CB 1.079 39.882 39.000 -0.328 0.000 1.150 145 F HN 0.557 nan 8.300 nan 0.000 0.467 146 D N 0.116 120.723 120.400 0.344 0.000 2.264 146 D HA -0.180 4.460 4.640 -0.000 0.000 0.208 146 D C 0.898 177.326 176.300 0.214 0.000 0.966 146 D CA 1.073 55.220 54.000 0.246 0.000 0.864 146 D CB -0.460 40.471 40.800 0.220 0.000 0.933 146 D HN 0.606 nan 8.370 nan 0.000 0.499 147 D N 0.074 120.636 120.400 0.270 0.000 2.328 147 D HA -0.061 4.578 4.640 -0.000 0.000 0.221 147 D C 0.482 176.862 176.300 0.134 0.000 1.072 147 D CA 0.051 54.157 54.000 0.177 0.000 0.850 147 D CB -0.137 40.768 40.800 0.174 0.000 0.922 147 D HN 0.102 nan 8.370 nan 0.000 0.516 148 E N 0.269 120.565 120.200 0.159 0.000 2.609 148 E HA 0.288 4.637 4.350 -0.000 0.000 0.208 148 E C 1.327 177.988 176.600 0.102 0.000 1.013 148 E CA -0.252 56.224 56.400 0.127 0.000 1.093 148 E CB 0.909 30.717 29.700 0.179 0.000 1.129 148 E HN 0.301 nan 8.360 nan 0.000 0.450 149 A N 0.687 123.556 122.820 0.083 0.000 1.997 149 A HA -0.298 4.022 4.320 -0.000 0.000 0.221 149 A C 2.095 179.699 177.584 0.033 0.000 1.172 149 A CA 1.581 53.650 52.037 0.052 0.000 0.645 149 A CB -0.201 18.827 19.000 0.046 0.000 0.813 149 A HN 0.255 nan 8.150 nan 0.000 0.454 150 Q N -1.261 118.560 119.800 0.034 0.000 2.083 150 Q HA 0.016 4.356 4.340 -0.000 0.000 0.198 150 Q C 2.459 178.474 176.000 0.025 0.000 0.969 150 Q CA 1.188 57.005 55.803 0.023 0.000 0.838 150 Q CB -0.285 28.466 28.738 0.020 0.000 0.900 150 Q HN 0.701 nan 8.270 nan 0.000 0.436 151 A N 1.186 124.030 122.820 0.041 0.000 1.929 151 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 151 A C 1.677 179.290 177.584 0.048 0.000 1.176 151 A CA 1.228 53.297 52.037 0.053 0.000 0.628 151 A CB -0.362 18.686 19.000 0.080 0.000 0.816 151 A HN 0.272 nan 8.150 nan 0.000 0.444 152 N N 0.793 119.516 118.700 0.038 0.000 2.223 152 N HA -0.100 4.640 4.740 -0.000 0.000 0.185 152 N C 1.698 177.161 175.510 -0.079 0.000 1.016 152 N CA 1.506 54.530 53.050 -0.044 0.000 0.863 152 N CB -0.482 37.976 38.487 -0.048 0.000 0.983 152 N HN 0.487 nan 8.380 nan 0.000 0.429 153 A N 0.724 123.523 122.820 -0.035 0.000 2.016 153 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 153 A C 2.030 179.597 177.584 -0.028 0.000 1.162 153 A CA 0.971 52.988 52.037 -0.034 0.000 0.662 153 A CB 0.021 19.011 19.000 -0.016 0.000 0.812 153 A HN 0.016 nan 8.150 nan 0.000 0.450 154 K N -0.690 119.702 120.400 -0.014 0.000 2.243 154 K HA 0.027 4.347 4.320 -0.000 0.000 0.201 154 K C 0.714 177.310 176.600 -0.007 0.000 1.051 154 K CA 0.126 56.410 56.287 -0.006 0.000 0.970 154 K CB -1.103 31.401 32.500 0.006 0.000 0.755 154 K HN 0.451 nan 8.250 nan 0.000 0.465 155 C N 4.911 124.205 119.300 -0.011 0.000 2.517 155 C HA 0.012 4.472 4.460 -0.000 0.000 0.403 155 C C -0.598 174.375 174.990 -0.029 0.000 1.467 155 C CA -1.389 57.626 59.018 -0.005 0.000 1.542 155 C CB 0.200 27.938 27.740 -0.002 0.000 2.482 155 C HN 0.308 nan 8.230 nan 0.000 0.610 156 P HA -0.094 nan 4.420 nan 0.000 0.220 156 P C 1.493 178.767 177.300 -0.043 0.000 1.148 156 P CA 1.485 64.568 63.100 -0.029 0.000 0.803 156 P CB 0.058 31.743 31.700 -0.025 0.000 0.782 157 V N -0.057 119.819 119.914 -0.064 0.000 2.407 157 V HA -0.149 3.970 4.120 -0.000 0.000 0.245 157 V C 2.606 178.673 176.094 -0.046 0.000 1.041 157 V CA 1.182 63.423 62.300 -0.098 0.000 1.040 157 V CB -1.160 30.549 31.823 -0.190 0.000 0.671 157 V HN 0.017 nan 8.190 nan 0.000 0.455 158 L N 0.621 121.799 121.223 -0.075 0.000 2.217 158 L HA 0.034 4.374 4.340 -0.000 0.000 0.211 158 L C 1.838 178.672 176.870 -0.060 0.000 1.107 158 L CA 1.629 56.399 54.840 -0.118 0.000 0.783 158 L CB -0.873 40.971 42.059 -0.357 0.000 0.919 158 L HN 0.313 nan 8.230 nan 0.000 0.442 159 N N -0.889 117.783 118.700 -0.048 0.000 2.449 159 N HA 0.041 4.780 4.740 -0.000 0.000 0.191 159 N C 1.476 176.984 175.510 -0.003 0.000 1.161 159 N CA 0.379 53.413 53.050 -0.027 0.000 0.863 159 N CB 0.219 38.690 38.487 -0.027 0.000 0.980 159 N HN 0.379 nan 8.380 nan 0.000 0.458 160 L N 0.104 121.336 121.223 0.015 0.000 2.529 160 L HA 0.256 4.596 4.340 -0.000 0.000 0.223 160 L C 0.353 177.259 176.870 0.060 0.000 1.113 160 L CA 0.162 55.024 54.840 0.036 0.000 0.861 160 L CB 0.279 42.364 42.059 0.043 0.000 1.012 160 L HN -0.019 nan 8.230 nan 0.000 0.461 161 I N 0.299 120.908 120.570 0.064 0.000 2.347 161 I HA -0.023 4.146 4.170 -0.000 0.000 0.294 161 I C 1.280 177.410 176.117 0.022 0.000 1.090 161 I CA 0.012 61.346 61.300 0.057 0.000 1.314 161 I CB 0.926 38.959 38.000 0.055 0.000 1.423 161 I HN 0.156 nan 8.210 nan 0.000 0.503 162 E N 4.056 124.268 120.200 0.020 0.000 2.065 162 E HA -0.215 4.135 4.350 -0.000 0.000 0.201 162 E C 0.319 176.919 176.600 -0.000 0.000 1.016 162 E CA 1.258 57.663 56.400 0.009 0.000 0.818 162 E CB 0.117 29.823 29.700 0.009 0.000 0.749 162 E HN 0.566 nan 8.360 nan 0.000 0.453 163 Q N -0.070 119.727 119.800 -0.004 0.000 2.296 163 Q HA 0.113 4.453 4.340 -0.000 0.000 0.257 163 Q C -1.957 174.033 176.000 -0.016 0.000 0.942 163 Q CA -1.679 54.117 55.803 -0.011 0.000 0.939 163 Q CB 1.117 29.847 28.738 -0.014 0.000 1.198 163 Q HN 0.047 nan 8.270 nan 0.000 0.429 164 P HA -0.161 nan 4.420 nan 0.000 0.219 164 P C 0.786 178.072 177.300 -0.023 0.000 1.146 164 P CA 1.172 64.260 63.100 -0.021 0.000 0.808 164 P CB 0.537 32.226 31.700 -0.018 0.000 0.779 165 Q N -0.855 118.932 119.800 -0.022 0.000 2.170 165 Q HA -0.075 4.265 4.340 -0.000 0.000 0.203 165 Q C 2.073 178.054 176.000 -0.031 0.000 0.976 165 Q CA 1.313 57.101 55.803 -0.024 0.000 0.858 165 Q CB -0.488 28.236 28.738 -0.024 0.000 0.907 165 Q HN 0.280 nan 8.270 nan 0.000 0.433 166 R N -0.213 120.265 120.500 -0.036 0.000 2.200 166 R HA 0.104 4.444 4.340 -0.000 0.000 0.208 166 R C 1.952 178.224 176.300 -0.048 0.000 1.033 166 R CA 0.429 56.498 56.100 -0.051 0.000 1.000 166 R CB 0.043 30.309 30.300 -0.058 0.000 0.906 166 R HN 0.189 nan 8.270 nan 0.000 0.462 167 R N 0.941 121.419 120.500 -0.036 0.000 2.148 167 R HA -0.092 4.247 4.340 -0.000 0.000 0.227 167 R C 1.641 177.923 176.300 -0.029 0.000 1.103 167 R CA 1.064 57.139 56.100 -0.041 0.000 0.983 167 R CB -0.017 30.247 30.300 -0.059 0.000 0.874 167 R HN 0.341 nan 8.270 nan 0.000 0.451 168 E N -0.077 120.113 120.200 -0.016 0.000 2.268 168 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 168 E C 1.744 178.368 176.600 0.040 0.000 0.995 168 E CA 1.504 57.909 56.400 0.009 0.000 0.836 168 E CB 0.031 29.732 29.700 0.002 0.000 0.763 168 E HN 0.427 nan 8.360 nan 0.000 0.491 169 T N -1.122 113.444 114.554 0.020 0.000 3.035 169 T HA -0.005 4.345 4.350 -0.000 0.000 0.268 169 T C 1.693 176.492 174.700 0.165 0.000 1.109 169 T CA 0.440 62.554 62.100 0.024 0.000 1.119 169 T CB -0.062 68.763 68.868 -0.072 0.000 0.900 169 T HN 0.088 nan 8.240 nan 0.000 0.503 170 L N -0.076 121.265 121.223 0.196 0.000 2.592 170 L HA 0.467 4.807 4.340 -0.000 0.000 0.227 170 L C 0.433 177.469 176.870 0.277 0.000 1.127 170 L CA -0.057 54.988 54.840 0.342 0.000 0.884 170 L CB -0.013 42.201 42.059 0.259 0.000 1.065 170 L HN 0.266 nan 8.230 nan 0.000 0.457 171 I N 0.803 121.504 120.570 0.218 0.000 2.315 171 I HA 0.273 4.443 4.170 -0.000 0.000 0.291 171 I C 0.492 176.735 176.117 0.210 0.000 1.006 171 I CA -0.291 61.095 61.300 0.144 0.000 1.265 171 I CB 1.528 39.586 38.000 0.096 0.000 1.387 171 I HN -0.054 nan 8.210 nan 0.000 0.475 172 A N 5.569 128.465 122.820 0.127 0.000 2.320 172 A HA 0.627 4.947 4.320 -0.000 0.000 0.287 172 A C 0.314 178.087 177.584 0.316 0.000 1.181 172 A CA -0.592 51.589 52.037 0.241 0.000 0.831 172 A CB 0.286 19.340 19.000 0.091 0.000 1.102 172 A HN 0.725 nan 8.150 nan 0.000 0.513 173 K N 2.671 123.233 120.400 0.270 0.000 2.339 173 K HA 0.350 4.670 4.320 -0.000 0.000 0.286 173 K C 0.220 176.935 176.600 0.191 0.000 1.050 173 K CA -0.295 56.116 56.287 0.207 0.000 0.956 173 K CB 0.228 32.802 32.500 0.123 0.000 0.990 173 K HN 0.879 nan 8.250 nan 0.000 0.475 174 R N 1.598 122.166 120.500 0.113 0.000 2.347 174 R HA 0.394 4.734 4.340 -0.000 0.000 0.304 174 R C 0.048 176.274 176.300 -0.123 0.000 1.072 174 R CA 0.174 56.180 56.100 -0.158 0.000 0.980 174 R CB -0.253 29.904 30.300 -0.238 0.000 0.986 174 R HN 0.981 nan 8.270 nan 0.000 0.448 175 C N 0.818 120.020 119.300 -0.163 0.000 3.307 175 C HA 0.667 5.127 4.460 -0.000 0.000 0.350 175 C C -0.918 174.000 174.990 -0.120 0.000 1.549 175 C CA -0.980 57.978 59.018 -0.100 0.000 1.396 175 C CB 1.747 29.454 27.740 -0.054 0.000 1.970 175 C HN 0.804 nan 8.230 nan 0.000 0.441 176 E N 0.108 120.263 120.200 -0.075 0.000 2.241 176 E HA 0.582 4.931 4.350 -0.000 0.000 0.263 176 E C -1.615 174.962 176.600 -0.038 0.000 0.882 176 E CA -0.355 56.007 56.400 -0.062 0.000 0.769 176 E CB 2.271 31.940 29.700 -0.053 0.000 1.185 176 E HN 0.548 nan 8.360 nan 0.000 0.415 177 V N 4.105 124.001 119.914 -0.029 0.000 2.326 177 V HA 0.154 4.273 4.120 -0.000 0.000 0.281 177 V C -0.090 176.005 176.094 0.002 0.000 1.015 177 V CA -0.619 61.673 62.300 -0.013 0.000 0.823 177 V CB 1.186 33.002 31.823 -0.012 0.000 1.009 177 V HN 0.856 nan 8.190 nan 0.000 0.436 178 D N 4.329 124.731 120.400 0.003 0.000 2.800 178 D HA -0.203 4.437 4.640 -0.000 0.000 0.232 178 D C 1.294 177.598 176.300 0.006 0.000 1.137 178 D CA 1.316 55.321 54.000 0.009 0.000 0.718 178 D CB -0.927 39.886 40.800 0.020 0.000 1.084 178 D HN 1.350 nan 8.370 nan 0.000 0.432 179 G N -0.225 108.573 108.800 -0.003 0.000 2.184 179 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.264 179 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.264 179 G C 0.327 175.224 174.900 -0.004 0.000 0.975 179 G CA 0.991 46.088 45.100 -0.006 0.000 0.642 179 G HN 0.544 nan 8.290 nan 0.000 0.536 180 K N 1.358 121.759 120.400 0.003 0.000 2.138 180 K HA 0.634 4.953 4.320 -0.000 0.000 0.263 180 K C 0.464 177.059 176.600 -0.010 0.000 0.965 180 K CA -0.151 56.144 56.287 0.014 0.000 0.868 180 K CB 0.750 33.276 32.500 0.043 0.000 1.083 180 K HN 0.019 nan 8.250 nan 0.000 0.443 181 T N 2.702 117.249 114.554 -0.013 0.000 2.817 181 T HA 0.440 4.790 4.350 -0.000 0.000 0.295 181 T C -0.383 174.276 174.700 -0.069 0.000 0.958 181 T CA -0.074 61.985 62.100 -0.069 0.000 1.157 181 T CB 0.523 69.361 68.868 -0.051 0.000 0.898 181 T HN 0.610 nan 8.240 nan 0.000 0.536 182 A N 3.516 126.238 122.820 -0.162 0.000 2.423 182 A HA 0.829 5.149 4.320 -0.000 0.000 0.304 182 A C -1.617 175.819 177.584 -0.247 0.000 1.104 182 A CA -0.857 51.118 52.037 -0.103 0.000 0.757 182 A CB 1.321 20.286 19.000 -0.058 0.000 1.313 182 A HN 0.782 nan 8.150 nan 0.000 0.423 183 Y N -0.159 120.177 120.300 0.060 0.000 2.421 183 Y HA 0.555 5.105 4.550 -0.000 0.000 0.339 183 Y C 0.207 176.138 175.900 0.051 0.000 0.996 183 Y CA -0.419 57.741 58.100 0.100 0.000 1.046 183 Y CB 2.116 40.701 38.460 0.208 0.000 1.226 183 Y HN 0.759 nan 8.280 nan 0.000 0.445 184 R N 3.378 124.001 120.500 0.206 0.000 2.255 184 R HA 0.447 4.787 4.340 -0.000 0.000 0.326 184 R C -1.922 174.522 176.300 0.240 0.000 0.986 184 R CA -0.534 55.634 56.100 0.114 0.000 0.847 184 R CB 0.567 30.894 30.300 0.045 0.000 1.111 184 R HN 0.606 nan 8.270 nan 0.000 0.452 185 F N 4.579 124.531 119.950 0.004 0.000 2.434 185 F HA 0.333 4.860 4.527 -0.000 0.000 0.367 185 F C -1.094 174.799 175.800 0.156 0.000 1.093 185 F CA -1.222 56.845 58.000 0.111 0.000 1.085 185 F CB 0.978 40.108 39.000 0.217 0.000 1.322 185 F HN 0.465 nan 8.300 nan 0.000 0.452 186 D N 6.622 126.922 120.400 -0.168 0.000 2.232 186 D HA 0.361 5.001 4.640 -0.000 0.000 0.242 186 D C 0.034 176.141 176.300 -0.322 0.000 1.093 186 D CA 0.170 54.102 54.000 -0.114 0.000 0.845 186 D CB 1.920 42.769 40.800 0.082 0.000 1.124 186 D HN 0.393 nan 8.370 nan 0.000 0.467 187 I N 2.428 122.894 120.570 -0.172 0.000 2.336 187 I HA 0.288 4.457 4.170 -0.000 0.000 0.292 187 I C 0.585 176.742 176.117 0.068 0.000 0.991 187 I CA -0.566 60.642 61.300 -0.153 0.000 1.227 187 I CB 1.108 39.090 38.000 -0.031 0.000 1.366 187 I HN -0.042 nan 8.210 nan 0.000 0.466 188 R N 6.084 126.602 120.500 0.031 0.000 2.275 188 R HA 0.432 4.772 4.340 -0.000 0.000 0.326 188 R C 0.782 177.173 176.300 0.152 0.000 0.973 188 R CA -0.416 55.743 56.100 0.098 0.000 0.854 188 R CB 1.281 31.586 30.300 0.008 0.000 1.156 188 R HN 0.679 nan 8.270 nan 0.000 0.487 189 I N 0.765 121.464 120.570 0.215 0.000 2.394 189 I HA -0.200 3.969 4.170 -0.000 0.000 0.251 189 I C 1.000 177.238 176.117 0.202 0.000 1.136 189 I CA 1.304 62.766 61.300 0.269 0.000 1.425 189 I CB -0.004 38.056 38.000 0.099 0.000 1.079 189 I HN 0.512 nan 8.210 nan 0.000 0.425 190 Q N -0.383 119.483 119.800 0.109 0.000 2.435 190 Q HA 0.468 4.807 4.340 -0.000 0.000 0.282 190 Q C -0.339 175.674 176.000 0.020 0.000 1.020 190 Q CA 0.103 55.943 55.803 0.060 0.000 0.820 190 Q CB 2.241 31.000 28.738 0.036 0.000 1.436 190 Q HN 0.264 nan 8.270 nan 0.000 0.395 191 G N 2.104 110.905 108.800 0.003 0.000 2.475 191 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.223 191 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.223 191 G C -0.825 174.055 174.900 -0.033 0.000 1.201 191 G CA -0.041 45.046 45.100 -0.020 0.000 0.962 191 G HN 0.693 nan 8.290 nan 0.000 0.586 192 E N 1.669 121.840 120.200 -0.049 0.000 2.299 192 E HA 0.419 4.769 4.350 -0.000 0.000 0.272 192 E C 1.198 177.756 176.600 -0.070 0.000 1.043 192 E CA 0.863 57.229 56.400 -0.058 0.000 0.895 192 E CB -0.208 29.453 29.700 -0.065 0.000 1.011 192 E HN 2.337 nan 8.360 nan 0.000 0.432 193 G N 4.132 112.893 108.800 -0.065 0.000 2.176 193 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.252 193 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.252 193 G C 0.082 174.930 174.900 -0.088 0.000 1.024 193 G CA 0.471 45.525 45.100 -0.075 0.000 0.755 193 G HN 0.684 nan 8.290 nan 0.000 0.507 194 E N 1.019 121.172 120.200 -0.078 0.000 2.558 194 E HA 0.244 4.593 4.350 -0.000 0.000 0.255 194 E C 0.760 177.243 176.600 -0.196 0.000 0.968 194 E CA 0.414 56.761 56.400 -0.087 0.000 0.939 194 E CB 0.217 29.895 29.700 -0.037 0.000 0.921 194 E HN 0.277 nan 8.360 nan 0.000 0.477 195 T N 3.407 117.769 114.554 -0.319 0.000 2.928 195 T HA 0.050 4.400 4.350 -0.000 0.000 0.305 195 T C 0.009 174.172 174.700 -0.895 0.000 1.035 195 T CA -0.618 61.143 62.100 -0.565 0.000 1.145 195 T CB 0.825 69.286 68.868 -0.679 0.000 0.963 195 T HN 0.254 nan 8.240 nan 0.000 0.545 196 V N 4.450 123.974 119.914 -0.649 0.000 2.529 196 V HA 0.206 4.326 4.120 -0.000 0.000 0.292 196 V C -0.206 175.315 176.094 -0.954 0.000 1.028 196 V CA 0.160 62.077 62.300 -0.640 0.000 1.074 196 V CB -0.501 31.044 31.823 -0.462 0.000 0.958 196 V HN 0.623 nan 8.190 nan 0.000 0.481 197 F N 4.587 124.290 119.950 -0.413 0.000 2.508 197 F HA 0.694 5.221 4.527 -0.000 0.000 0.325 197 F C -0.115 175.452 175.800 -0.388 0.000 1.090 197 F CA -0.909 56.869 58.000 -0.370 0.000 0.945 197 F CB 1.387 40.285 39.000 -0.169 0.000 1.156 197 F HN 0.256 nan 8.300 nan 0.000 0.463 198 F N 0.694 120.837 119.950 0.321 0.000 2.450 198 F HA 0.497 5.024 4.527 -0.001 0.000 0.328 198 F C -0.139 175.712 175.800 0.085 0.000 1.068 198 F CA -0.972 57.167 58.000 0.231 0.000 1.007 198 F CB 1.049 40.259 39.000 0.349 0.000 1.251 198 F HN 0.262 nan 8.300 nan 0.000 0.492 199 D N 0.844 121.410 120.400 0.277 0.000 2.863 199 D HA 0.530 5.170 4.640 -0.000 0.000 0.245 199 D C -1.273 175.063 176.300 0.059 0.000 1.211 199 D CA -0.213 53.778 54.000 -0.015 0.000 0.888 199 D CB 1.138 41.955 40.800 0.028 0.000 1.483 199 D HN 0.300 nan 8.370 nan 0.000 0.533 200 F N 0.000 119.942 119.950 -0.013 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.968 58.000 -0.052 0.000 1.383 200 F CB 0.000 38.935 39.000 -0.109 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574