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 3im9_1_A DATA FIRST_RESID -7 DATA SEQUENCE HSSGLVPRGS HMAIIFPGQG AQKVGMAQDL FNNNDQATEI LTSAAKTLDF DATA SEQUENCE DILETMFTDE EGKLGETENT QPALLTHSSA LLAALKNLNP DFTMGHSLGE DATA SEQUENCE YSSLVAADVL SFEDAVKIVR KRGQLMAQAF PTGVGSMAAV LGLDFDKVDE DATA SEQUENCE ICKSLSSDDK IIEPANINCP GQIVVSGHKA LIDELVEKGK SLGAKRVMPL DATA SEQUENCE AVSGPFHSSL MKVIEEDFSS YINQFEWRDA KFPVVQNVNA QGETDKEVIK DATA SEQUENCE SNMVKQLYSP VQFINSTEWL IDQGVDHFIE IGPGKVLSGL IKKINRDVKL DATA SEQUENCE TSIQTLEDVK GWN 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 -7 H HA 0.000 nan 4.556 nan 0.000 0.296 -7 H C 0.000 175.319 175.328 -0.015 0.000 0.993 -7 H CA 0.000 56.037 56.048 -0.019 0.000 1.023 -7 H CB 0.000 29.750 29.762 -0.019 0.000 1.292 -6 S N -0.095 115.653 115.700 0.080 0.000 2.493 -6 S HA -0.206 4.264 4.470 -0.000 0.000 0.243 -6 S C 1.613 176.143 174.600 -0.117 0.000 0.991 -6 S CA 1.296 59.494 58.200 -0.003 0.000 0.957 -6 S CB -0.856 62.385 63.200 0.067 0.000 0.756 -6 S HN 0.746 nan 8.310 nan 0.000 0.521 -5 S N 0.463 115.943 115.700 -0.368 0.000 2.522 -5 S HA 0.369 4.839 4.470 -0.000 0.000 0.227 -5 S C 1.760 176.196 174.600 -0.273 0.000 0.986 -5 S CA 0.518 58.528 58.200 -0.318 0.000 0.929 -5 S CB -0.880 62.068 63.200 -0.421 0.000 0.769 -5 S HN 1.476 nan 8.310 nan 0.000 0.529 -4 G N 0.853 109.475 108.800 -0.296 0.000 2.162 -4 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.260 -4 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.260 -4 G C -0.100 174.700 174.900 -0.168 0.000 0.976 -4 G CA 0.369 45.362 45.100 -0.178 0.000 0.655 -4 G HN 0.566 nan 8.290 nan 0.000 0.533 -3 L N 1.275 122.346 121.223 -0.254 0.000 2.277 -3 L HA 0.535 4.875 4.340 -0.000 0.000 0.284 -3 L C 0.193 177.010 176.870 -0.088 0.000 1.028 -3 L CA -0.999 53.757 54.840 -0.140 0.000 0.835 -3 L CB 1.790 43.790 42.059 -0.098 0.000 1.215 -3 L HN -0.072 nan 8.230 nan 0.000 0.425 -2 V N 4.773 124.664 119.914 -0.039 0.000 2.348 -2 V HA 0.277 4.396 4.120 -0.000 0.000 0.270 -2 V C -1.516 174.579 176.094 0.002 0.000 1.037 -2 V CA -1.365 60.934 62.300 -0.001 0.000 0.872 -2 V CB 0.814 32.628 31.823 -0.015 0.000 1.002 -2 V HN 0.626 nan 8.190 nan 0.000 0.464 -1 P HA 0.188 nan 4.420 nan 0.000 0.271 -1 P C -0.097 177.177 177.300 -0.044 0.000 1.218 -1 P CA -0.613 62.484 63.100 -0.004 0.000 0.780 -1 P CB 0.629 32.331 31.700 0.003 0.000 0.901 0 R N 1.118 121.593 120.500 -0.041 0.000 2.502 0 R HA 0.401 4.740 4.340 -0.000 0.000 0.292 0 R C 0.282 176.521 176.300 -0.102 0.000 0.998 0 R CA 0.930 56.993 56.100 -0.061 0.000 1.056 0 R CB -0.632 29.653 30.300 -0.026 0.000 0.939 0 R HN 0.853 nan 8.270 nan 0.000 0.411 1 G N 0.833 109.506 108.800 -0.210 0.000 2.359 1 G HA2 0.079 4.039 3.960 -0.000 0.000 0.293 1 G HA3 0.079 4.039 3.960 -0.000 0.000 0.293 1 G C -0.480 174.215 174.900 -0.341 0.000 1.300 1 G CA -0.327 44.653 45.100 -0.199 0.000 0.888 1 G HN 0.521 nan 8.290 nan 0.000 0.541 2 S N -0.277 115.307 115.700 -0.193 0.000 3.476 2 S HA -0.168 4.302 4.470 -0.000 0.000 0.309 2 S C 0.420 174.933 174.600 -0.145 0.000 1.222 2 S CA 1.603 59.713 58.200 -0.151 0.000 0.922 2 S CB -1.547 61.563 63.200 -0.149 0.000 1.023 2 S HN 0.947 nan 8.310 nan 0.000 0.591 3 H N 0.085 119.160 119.070 0.008 0.000 2.502 3 H HA 0.663 5.218 4.556 -0.000 0.000 0.338 3 H C 0.385 175.696 175.328 -0.028 0.000 1.155 3 H CA -0.378 55.681 56.048 0.018 0.000 1.237 3 H CB 0.988 30.816 29.762 0.110 0.000 1.534 3 H HN 0.310 nan 8.280 nan 0.000 0.523 4 M N 1.494 121.150 119.600 0.093 0.000 2.464 4 M HA 0.590 5.070 4.480 -0.000 0.000 0.308 4 M C -1.476 174.758 176.300 -0.110 0.000 1.127 4 M CA -0.724 54.532 55.300 -0.074 0.000 0.913 4 M CB 1.806 34.364 32.600 -0.070 0.000 1.689 4 M HN 0.630 nan 8.290 nan 0.000 0.445 5 A N 5.794 128.473 122.820 -0.234 0.000 2.371 5 A HA 0.748 5.067 4.320 -0.000 0.000 0.311 5 A C -0.724 176.782 177.584 -0.130 0.000 1.068 5 A CA -0.847 51.133 52.037 -0.095 0.000 0.744 5 A CB 0.892 19.880 19.000 -0.020 0.000 1.239 5 A HN 0.920 nan 8.150 nan 0.000 0.435 6 I N 1.251 121.742 120.570 -0.131 0.000 2.385 6 I HA 0.790 4.960 4.170 -0.000 0.000 0.294 6 I C -0.353 175.553 176.117 -0.352 0.000 0.988 6 I CA -0.602 60.527 61.300 -0.285 0.000 1.265 6 I CB 1.081 38.895 38.000 -0.310 0.000 1.388 6 I HN 0.651 nan 8.210 nan 0.000 0.480 7 I N 2.126 122.373 120.570 -0.538 0.000 2.828 7 I HA 0.649 4.819 4.170 -0.000 0.000 0.302 7 I C -1.823 173.928 176.117 -0.610 0.000 1.101 7 I CA -0.744 60.348 61.300 -0.347 0.000 1.031 7 I CB 2.475 40.513 38.000 0.064 0.000 1.231 7 I HN 0.529 nan 8.210 nan 0.000 0.427 8 F N 3.798 123.830 119.950 0.138 0.000 2.547 8 F HA 0.606 5.133 4.527 -0.000 0.000 0.316 8 F C -2.406 173.449 175.800 0.092 0.000 1.121 8 F CA -1.980 56.075 58.000 0.091 0.000 0.911 8 F CB 2.295 41.355 39.000 0.098 0.000 1.179 8 F HN 0.286 nan 8.300 nan 0.000 0.443 9 P HA 0.359 nan 4.420 nan 0.000 0.276 9 P C -0.417 176.962 177.300 0.132 0.000 1.252 9 P CA -0.075 63.082 63.100 0.095 0.000 0.802 9 P CB 1.704 33.417 31.700 0.022 0.000 1.035 10 G N -0.237 108.611 108.800 0.079 0.000 3.217 10 G HA2 0.340 4.300 3.960 -0.000 0.000 0.213 10 G HA3 0.340 4.300 3.960 -0.000 0.000 0.213 10 G C -0.641 174.292 174.900 0.055 0.000 1.294 10 G CA -0.503 44.662 45.100 0.109 0.000 0.987 10 G HN 0.493 nan 8.290 nan 0.000 0.584 11 Q N -0.514 119.331 119.800 0.074 0.000 2.304 11 Q HA 0.373 4.713 4.340 -0.000 0.000 0.315 11 Q C 1.202 177.215 176.000 0.023 0.000 1.075 11 Q CA 2.306 58.142 55.803 0.056 0.000 0.988 11 Q CB 0.324 29.112 28.738 0.082 0.000 1.146 11 Q HN 1.706 nan 8.270 nan 0.000 0.383 12 G N 2.122 110.934 108.800 0.021 0.000 2.259 12 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 12 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 12 G C 0.600 175.494 174.900 -0.009 0.000 1.001 12 G CA 0.183 45.280 45.100 -0.004 0.000 0.627 12 G HN 1.112 nan 8.290 nan 0.000 0.501 13 A N 0.710 123.529 122.820 -0.002 0.000 2.238 13 A HA 0.475 4.794 4.320 -0.000 0.000 0.210 13 A C 1.498 179.113 177.584 0.052 0.000 1.179 13 A CA 1.437 53.480 52.037 0.011 0.000 0.827 13 A CB -0.208 18.793 19.000 0.002 0.000 0.856 13 A HN 0.917 nan 8.150 nan 0.000 0.488 14 Q N 1.379 121.217 119.800 0.063 0.000 2.492 14 Q HA 0.290 4.630 4.340 -0.000 0.000 0.238 14 Q C -0.638 175.408 176.000 0.076 0.000 1.045 14 Q CA 0.284 56.140 55.803 0.088 0.000 0.934 14 Q CB 0.263 29.047 28.738 0.077 0.000 1.276 14 Q HN 0.566 nan 8.270 nan 0.000 0.521 15 K N -1.187 119.265 120.400 0.088 0.000 2.557 15 K HA 0.424 4.743 4.320 -0.000 0.000 0.261 15 K C -1.183 175.459 176.600 0.071 0.000 0.932 15 K CA -0.932 55.398 56.287 0.070 0.000 0.829 15 K CB 1.270 33.812 32.500 0.070 0.000 1.358 15 K HN 0.270 nan 8.250 nan 0.000 0.430 16 V N 2.122 122.072 119.914 0.059 0.000 2.540 16 V HA 0.265 4.384 4.120 -0.000 0.000 0.297 16 V C 1.409 177.545 176.094 0.069 0.000 1.024 16 V CA 1.736 64.075 62.300 0.065 0.000 1.105 16 V CB 0.120 31.976 31.823 0.054 0.000 0.938 16 V HN 1.169 nan 8.190 nan 0.000 0.482 17 G N 3.753 112.611 108.800 0.097 0.000 2.201 17 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.212 17 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.212 17 G C 0.207 175.136 174.900 0.047 0.000 0.994 17 G CA -0.061 45.082 45.100 0.072 0.000 0.644 17 G HN 0.898 nan 8.290 nan 0.000 0.508 18 M N -0.832 118.799 119.600 0.052 0.000 2.284 18 M HA 0.472 4.952 4.480 -0.000 0.000 0.351 18 M C 1.301 177.449 176.300 -0.253 0.000 1.443 18 M CA 1.266 56.504 55.300 -0.104 0.000 1.031 18 M CB 0.635 33.217 32.600 -0.030 0.000 1.893 18 M HN 1.952 nan 8.290 nan 0.000 0.456 19 A N 1.772 124.281 122.820 -0.519 0.000 3.383 19 A HA -0.278 4.042 4.320 -0.000 0.000 0.264 19 A C 1.586 179.038 177.584 -0.220 0.000 1.154 19 A CA 1.555 53.405 52.037 -0.312 0.000 1.179 19 A CB -2.388 16.466 19.000 -0.244 0.000 1.133 19 A HN 1.046 nan 8.150 nan 0.000 0.933 20 Q N 0.292 119.827 119.800 -0.442 0.000 2.226 20 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 20 Q C 1.338 177.083 176.000 -0.425 0.000 0.975 20 Q CA 1.611 56.835 55.803 -0.964 0.000 0.866 20 Q CB -0.496 27.753 28.738 -0.816 0.000 0.915 20 Q HN 0.837 nan 8.270 nan 0.000 0.440 21 D N 1.194 121.474 120.400 -0.200 0.000 2.269 21 D HA -0.129 4.511 4.640 -0.000 0.000 0.208 21 D C 1.866 178.145 176.300 -0.034 0.000 0.963 21 D CA 0.545 54.491 54.000 -0.090 0.000 0.864 21 D CB -0.260 40.519 40.800 -0.035 0.000 0.936 21 D HN 0.393 nan 8.370 nan 0.000 0.505 22 L N -0.813 120.411 121.223 0.001 0.000 2.131 22 L HA 0.118 4.458 4.340 -0.000 0.000 0.206 22 L C 1.207 178.144 176.870 0.111 0.000 1.087 22 L CA -0.031 54.851 54.840 0.069 0.000 0.767 22 L CB -0.383 41.747 42.059 0.118 0.000 0.917 22 L HN -0.070 nan 8.230 nan 0.000 0.441 23 F N 2.346 122.252 119.950 -0.074 0.000 2.578 23 F HA -0.045 4.482 4.527 -0.000 0.000 0.381 23 F C 0.937 176.721 175.800 -0.027 0.000 1.069 23 F CA -0.081 57.915 58.000 -0.007 0.000 1.231 23 F CB 0.159 39.193 39.000 0.056 0.000 1.086 23 F HN 0.198 nan 8.300 nan 0.000 0.564 24 N N 3.038 121.459 118.700 -0.465 0.000 2.778 24 N HA -0.288 4.451 4.740 -0.000 0.000 0.249 24 N C -0.073 175.331 175.510 -0.176 0.000 1.069 24 N CA 1.235 54.050 53.050 -0.392 0.000 0.831 24 N CB -1.154 37.045 38.487 -0.480 0.000 1.142 24 N HN 0.677 nan 8.380 nan 0.000 0.573 25 N N 0.016 118.659 118.700 -0.095 0.000 2.181 25 N HA 0.052 4.791 4.740 -0.000 0.000 0.207 25 N C -0.411 175.085 175.510 -0.023 0.000 1.182 25 N CA 0.030 53.051 53.050 -0.049 0.000 0.893 25 N CB 0.682 39.151 38.487 -0.029 0.000 1.032 25 N HN 0.319 nan 8.380 nan 0.000 0.513 26 N N 0.869 119.559 118.700 -0.017 0.000 2.478 26 N HA 0.087 4.826 4.740 -0.000 0.000 0.291 26 N C -0.647 174.860 175.510 -0.004 0.000 1.090 26 N CA -0.175 52.876 53.050 0.002 0.000 0.911 26 N CB 1.750 40.253 38.487 0.026 0.000 1.546 26 N HN -0.290 nan 8.380 nan 0.000 0.500 27 D N 2.104 122.499 120.400 -0.008 0.000 2.144 27 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 27 D C 1.227 177.527 176.300 -0.001 0.000 0.984 27 D CA 1.729 55.721 54.000 -0.013 0.000 0.834 27 D CB 0.467 41.261 40.800 -0.010 0.000 0.955 27 D HN 0.593 nan 8.370 nan 0.000 0.465 28 Q N 0.458 120.262 119.800 0.007 0.000 2.049 28 Q HA 0.093 4.433 4.340 -0.000 0.000 0.198 28 Q C 2.141 178.139 176.000 -0.003 0.000 0.971 28 Q CA 1.407 57.212 55.803 0.003 0.000 0.833 28 Q CB -0.519 28.226 28.738 0.011 0.000 0.896 28 Q HN 0.240 nan 8.270 nan 0.000 0.434 29 A N -0.129 122.701 122.820 0.018 0.000 1.933 29 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 29 A C 2.210 179.830 177.584 0.059 0.000 1.175 29 A CA 1.975 54.031 52.037 0.032 0.000 0.628 29 A CB -0.934 18.108 19.000 0.070 0.000 0.814 29 A HN 0.394 nan 8.150 nan 0.000 0.444 30 T N -0.620 113.980 114.554 0.076 0.000 2.867 30 T HA -0.106 4.244 4.350 -0.000 0.000 0.268 30 T C 1.782 176.545 174.700 0.105 0.000 1.057 30 T CA 1.338 63.520 62.100 0.137 0.000 1.136 30 T CB -0.168 68.697 68.868 -0.004 0.000 0.874 30 T HN 0.726 nan 8.240 nan 0.000 0.466 31 E N 0.578 120.797 120.200 0.032 0.000 2.085 31 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 31 E C 1.923 178.505 176.600 -0.030 0.000 0.994 31 E CA 0.998 57.405 56.400 0.012 0.000 0.801 31 E CB -0.040 29.656 29.700 -0.006 0.000 0.743 31 E HN 0.292 nan 8.360 nan 0.000 0.453 32 I N 0.911 121.407 120.570 -0.123 0.000 2.202 32 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 32 I C 2.488 178.472 176.117 -0.222 0.000 1.091 32 I CA 1.035 62.116 61.300 -0.365 0.000 1.368 32 I CB -1.077 36.594 38.000 -0.549 0.000 1.058 32 I HN 0.272 nan 8.210 nan 0.000 0.410 33 L N 0.119 121.315 121.223 -0.045 0.000 2.046 33 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 33 L C 2.482 179.375 176.870 0.038 0.000 1.077 33 L CA 1.493 56.339 54.840 0.010 0.000 0.747 33 L CB -0.875 41.271 42.059 0.145 0.000 0.896 33 L HN 0.208 nan 8.230 nan 0.000 0.432 34 T N -1.717 112.926 114.554 0.148 0.000 2.951 34 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 34 T C 2.145 176.897 174.700 0.086 0.000 1.073 34 T CA 1.357 63.542 62.100 0.142 0.000 1.134 34 T CB 0.006 68.976 68.868 0.171 0.000 0.884 34 T HN 0.278 nan 8.240 nan 0.000 0.479 35 S N 1.105 116.863 115.700 0.096 0.000 2.356 35 S HA -0.073 4.397 4.470 -0.000 0.000 0.223 35 S C 2.408 177.120 174.600 0.187 0.000 1.032 35 S CA 1.310 59.604 58.200 0.157 0.000 1.005 35 S CB -0.477 62.865 63.200 0.236 0.000 0.867 35 S HN 0.518 nan 8.310 nan 0.000 0.449 36 A N 1.443 124.410 122.820 0.246 0.000 1.877 36 A HA 0.175 4.494 4.320 -0.000 0.000 0.216 36 A C 2.486 180.048 177.584 -0.038 0.000 1.186 36 A CA 1.929 54.061 52.037 0.158 0.000 0.620 36 A CB -1.454 17.653 19.000 0.178 0.000 0.822 36 A HN 0.774 nan 8.150 nan 0.000 0.443 37 A N -0.471 122.303 122.820 -0.077 0.000 1.908 37 A HA -0.159 4.160 4.320 -0.000 0.000 0.218 37 A C 1.975 179.509 177.584 -0.082 0.000 1.181 37 A CA 1.988 53.940 52.037 -0.142 0.000 0.627 37 A CB -0.317 18.605 19.000 -0.130 0.000 0.818 37 A HN 0.322 nan 8.150 nan 0.000 0.445 38 K N -0.485 119.904 120.400 -0.018 0.000 2.296 38 K HA 0.025 4.345 4.320 -0.000 0.000 0.200 38 K C 1.777 178.375 176.600 -0.003 0.000 1.048 38 K CA 1.456 57.742 56.287 -0.002 0.000 0.966 38 K CB -0.830 31.685 32.500 0.026 0.000 0.754 38 K HN 0.503 nan 8.250 nan 0.000 0.466 39 T N 0.918 115.468 114.554 -0.006 0.000 2.939 39 T HA 0.171 4.520 4.350 -0.000 0.000 0.254 39 T C 0.910 175.602 174.700 -0.013 0.000 1.041 39 T CA 0.146 62.246 62.100 -0.001 0.000 1.142 39 T CB 0.123 68.989 68.868 -0.003 0.000 0.874 39 T HN -0.019 nan 8.240 nan 0.000 0.452 40 L N 2.638 123.824 121.223 -0.061 0.000 2.418 40 L HA 0.248 4.588 4.340 -0.000 0.000 0.265 40 L C 1.140 177.993 176.870 -0.029 0.000 1.143 40 L CA -0.581 54.227 54.840 -0.053 0.000 0.809 40 L CB 0.582 42.525 42.059 -0.192 0.000 1.124 40 L HN 0.223 nan 8.230 nan 0.000 0.456 41 D N 0.250 120.705 120.400 0.091 0.000 2.319 41 D HA 0.022 4.662 4.640 -0.000 0.000 0.230 41 D C -0.174 176.241 176.300 0.192 0.000 1.094 41 D CA 0.002 54.066 54.000 0.107 0.000 0.856 41 D CB -0.151 40.709 40.800 0.100 0.000 0.915 41 D HN 0.226 nan 8.370 nan 0.000 0.517 42 F N -1.557 118.369 119.950 -0.040 0.000 2.675 42 F HA 0.505 5.032 4.527 -0.000 0.000 0.324 42 F C -0.547 175.216 175.800 -0.062 0.000 1.106 42 F CA -1.861 56.111 58.000 -0.047 0.000 0.970 42 F CB 0.669 39.640 39.000 -0.050 0.000 1.385 42 F HN -0.337 nan 8.300 nan 0.000 0.489 43 D N 1.874 122.190 120.400 -0.139 0.000 2.508 43 D HA 0.095 4.735 4.640 -0.000 0.000 0.224 43 D C 1.025 177.038 176.300 -0.478 0.000 1.171 43 D CA 0.154 53.985 54.000 -0.281 0.000 1.006 43 D CB 0.262 40.994 40.800 -0.114 0.000 1.073 43 D HN 0.660 nan 8.370 nan 0.000 0.513 44 I N 3.575 123.612 120.570 -0.889 0.000 2.286 44 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 44 I C 1.831 177.621 176.117 -0.545 0.000 1.115 44 I CA 1.411 62.210 61.300 -0.836 0.000 1.392 44 I CB 0.114 37.630 38.000 -0.807 0.000 1.065 44 I HN 0.411 nan 8.210 nan 0.000 0.418 45 L N -0.010 120.833 121.223 -0.634 0.000 2.093 45 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 45 L C 2.523 178.843 176.870 -0.916 0.000 1.085 45 L CA 1.243 55.478 54.840 -1.007 0.000 0.755 45 L CB -1.057 40.342 42.059 -1.099 0.000 0.904 45 L HN 0.318 nan 8.230 nan 0.000 0.435 46 E N 0.537 120.464 120.200 -0.455 0.000 2.110 46 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 46 E C 1.973 178.485 176.600 -0.146 0.000 0.988 46 E CA 1.861 58.132 56.400 -0.214 0.000 0.804 46 E CB 0.003 29.639 29.700 -0.106 0.000 0.745 46 E HN 0.385 nan 8.360 nan 0.000 0.458 47 T N 0.922 115.394 114.554 -0.136 0.000 2.821 47 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 47 T C 2.032 176.708 174.700 -0.040 0.000 1.046 47 T CA 1.533 63.628 62.100 -0.008 0.000 1.139 47 T CB -0.122 68.845 68.868 0.165 0.000 0.871 47 T HN 0.187 nan 8.240 nan 0.000 0.454 48 M N -0.103 119.393 119.600 -0.174 0.000 2.123 48 M HA 0.047 4.527 4.480 -0.000 0.000 0.263 48 M C 1.689 178.041 176.300 0.087 0.000 1.069 48 M CA 1.558 56.793 55.300 -0.109 0.000 1.133 48 M CB -0.212 32.229 32.600 -0.266 0.000 1.356 48 M HN 0.193 nan 8.290 nan 0.000 0.415 49 F N -0.508 119.396 119.950 -0.076 0.000 2.317 49 F HA 0.046 4.573 4.527 -0.000 0.000 0.293 49 F C 2.588 178.370 175.800 -0.031 0.000 1.085 49 F CA 1.320 59.281 58.000 -0.065 0.000 1.390 49 F CB -1.259 37.693 39.000 -0.079 0.000 1.077 49 F HN 0.226 nan 8.300 nan 0.000 0.517 50 T N -5.365 109.283 114.554 0.158 0.000 3.010 50 T HA 0.145 4.495 4.350 -0.000 0.000 0.253 50 T C 0.281 175.017 174.700 0.058 0.000 0.939 50 T CA 0.400 62.558 62.100 0.097 0.000 0.910 50 T CB 0.060 68.981 68.868 0.088 0.000 1.226 50 T HN -0.072 nan 8.240 nan 0.000 0.508 51 D N 3.026 123.451 120.400 0.043 0.000 2.803 51 D HA -0.174 4.466 4.640 -0.000 0.000 0.233 51 D C 0.963 177.281 176.300 0.030 0.000 1.182 51 D CA 0.961 54.981 54.000 0.034 0.000 0.726 51 D CB -1.015 39.807 40.800 0.036 0.000 0.987 51 D HN 0.869 nan 8.370 nan 0.000 0.412 52 E N -0.175 120.042 120.200 0.028 0.000 2.268 52 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 52 E C 1.120 177.732 176.600 0.020 0.000 0.995 52 E CA 0.940 57.354 56.400 0.025 0.000 0.836 52 E CB -0.086 29.628 29.700 0.024 0.000 0.763 52 E HN 0.591 nan 8.360 nan 0.000 0.491 53 E N 0.588 120.800 120.200 0.020 0.000 2.489 53 E HA 0.074 4.424 4.350 -0.000 0.000 0.193 53 E C 0.746 177.352 176.600 0.009 0.000 1.057 53 E CA 0.170 56.578 56.400 0.014 0.000 0.866 53 E CB 0.231 29.939 29.700 0.013 0.000 0.916 53 E HN 0.475 nan 8.360 nan 0.000 0.500 54 G N 3.093 111.901 108.800 0.014 0.000 2.341 54 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.292 54 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.292 54 G C 0.649 175.552 174.900 0.004 0.000 1.021 54 G CA 1.275 46.382 45.100 0.012 0.000 0.905 54 G HN 0.460 nan 8.290 nan 0.000 0.508 55 K N -1.051 119.350 120.400 0.002 0.000 2.387 55 K HA 0.451 4.770 4.320 -0.000 0.000 0.203 55 K C 1.936 178.526 176.600 -0.015 0.000 1.030 55 K CA 0.021 56.297 56.287 -0.019 0.000 1.099 55 K CB 0.304 32.776 32.500 -0.046 0.000 0.863 55 K HN 0.290 nan 8.250 nan 0.000 0.529 56 L N 1.826 123.056 121.223 0.012 0.000 2.131 56 L HA 0.042 4.381 4.340 -0.000 0.000 0.210 56 L C 1.849 178.730 176.870 0.019 0.000 1.092 56 L CA 2.042 56.898 54.840 0.027 0.000 0.759 56 L CB -0.613 41.470 42.059 0.040 0.000 0.903 56 L HN 0.371 nan 8.230 nan 0.000 0.435 57 G N -1.199 107.610 108.800 0.015 0.000 2.985 57 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.209 57 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.209 57 G C 0.218 175.126 174.900 0.014 0.000 1.165 57 G CA -0.288 44.824 45.100 0.020 0.000 0.776 57 G HN 0.459 nan 8.290 nan 0.000 0.541 58 E N 0.177 120.371 120.200 -0.010 0.000 2.194 58 E HA 0.193 4.543 4.350 -0.000 0.000 0.284 58 E C 0.928 177.504 176.600 -0.040 0.000 1.035 58 E CA -0.296 56.092 56.400 -0.020 0.000 0.836 58 E CB 1.474 31.143 29.700 -0.051 0.000 1.070 58 E HN -0.017 nan 8.360 nan 0.000 0.401 59 T N 2.875 117.420 114.554 -0.014 0.000 2.822 59 T HA -0.183 4.167 4.350 -0.000 0.000 0.270 59 T C 1.609 176.243 174.700 -0.110 0.000 1.064 59 T CA 1.716 63.784 62.100 -0.053 0.000 1.131 59 T CB -0.028 68.799 68.868 -0.067 0.000 0.858 59 T HN 0.564 nan 8.240 nan 0.000 0.483 60 E N 0.834 120.954 120.200 -0.133 0.000 2.204 60 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 60 E C 1.605 178.067 176.600 -0.230 0.000 0.990 60 E CA 1.142 57.432 56.400 -0.183 0.000 0.821 60 E CB -0.420 29.162 29.700 -0.197 0.000 0.750 60 E HN 0.558 nan 8.360 nan 0.000 0.477 61 N N 0.582 119.139 118.700 -0.238 0.000 2.387 61 N HA -0.007 4.733 4.740 -0.000 0.000 0.176 61 N C 1.771 177.287 175.510 0.009 0.000 1.022 61 N CA 1.529 54.456 53.050 -0.205 0.000 0.883 61 N CB -0.320 38.010 38.487 -0.261 0.000 1.019 61 N HN 0.191 nan 8.380 nan 0.000 0.435 62 T N 1.928 116.474 114.554 -0.013 0.000 2.821 62 T HA -0.071 4.278 4.350 -0.000 0.000 0.267 62 T C 1.946 176.666 174.700 0.033 0.000 1.046 62 T CA 1.011 63.128 62.100 0.028 0.000 1.139 62 T CB -0.096 68.784 68.868 0.020 0.000 0.871 62 T HN 0.274 nan 8.240 nan 0.000 0.454 63 Q N 0.608 120.403 119.800 -0.009 0.000 2.030 63 Q HA -0.078 4.262 4.340 -0.000 0.000 0.204 63 Q C -0.402 175.601 176.000 0.006 0.000 0.986 63 Q CA 1.484 57.274 55.803 -0.023 0.000 0.843 63 Q CB -1.101 27.578 28.738 -0.098 0.000 0.904 63 Q HN 0.452 nan 8.270 nan 0.000 0.420 64 P HA -0.095 nan 4.420 nan 0.000 0.221 64 P C 0.759 178.119 177.300 0.098 0.000 1.150 64 P CA 1.603 64.732 63.100 0.049 0.000 0.800 64 P CB -0.002 31.762 31.700 0.107 0.000 0.787 65 A N 0.143 123.032 122.820 0.116 0.000 1.902 65 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 65 A C 2.370 180.036 177.584 0.136 0.000 1.181 65 A CA 1.285 53.384 52.037 0.103 0.000 0.623 65 A CB -1.560 17.498 19.000 0.096 0.000 0.818 65 A HN 0.120 nan 8.150 nan 0.000 0.443 66 L N -1.248 120.053 121.223 0.131 0.000 2.027 66 L HA -0.124 4.216 4.340 -0.000 0.000 0.206 66 L C 2.536 179.499 176.870 0.155 0.000 1.074 66 L CA 1.126 56.058 54.840 0.154 0.000 0.745 66 L CB -0.470 41.659 42.059 0.117 0.000 0.898 66 L HN 0.461 nan 8.230 nan 0.000 0.433 67 L N -0.584 120.714 121.223 0.125 0.000 2.043 67 L HA -0.244 4.095 4.340 -0.000 0.000 0.212 67 L C 2.457 179.484 176.870 0.262 0.000 1.075 67 L CA 2.056 56.980 54.840 0.139 0.000 0.752 67 L CB -0.554 41.549 42.059 0.074 0.000 0.891 67 L HN 0.180 nan 8.230 nan 0.000 0.432 68 T N -1.955 112.777 114.554 0.297 0.000 2.777 68 T HA -0.216 4.134 4.350 -0.000 0.000 0.266 68 T C 1.801 176.604 174.700 0.173 0.000 1.040 68 T CA 1.485 63.762 62.100 0.295 0.000 1.141 68 T CB -0.409 68.594 68.868 0.224 0.000 0.868 68 T HN 0.488 nan 8.240 nan 0.000 0.444 69 H N 1.332 120.451 119.070 0.081 0.000 2.326 69 H HA 0.088 4.644 4.556 -0.000 0.000 0.301 69 H C 2.443 177.817 175.328 0.076 0.000 1.081 69 H CA 1.558 57.652 56.048 0.078 0.000 1.334 69 H CB -0.575 29.244 29.762 0.096 0.000 1.385 69 H HN 0.180 nan 8.280 nan 0.000 0.504 70 S N -0.546 115.229 115.700 0.125 0.000 2.382 70 S HA -0.115 4.354 4.470 -0.000 0.000 0.228 70 S C 2.394 177.032 174.600 0.064 0.000 1.027 70 S CA 1.243 59.492 58.200 0.082 0.000 0.991 70 S CB -0.149 63.132 63.200 0.134 0.000 0.823 70 S HN 0.434 nan 8.310 nan 0.000 0.469 71 S N 1.342 117.051 115.700 0.016 0.000 2.406 71 S HA 0.084 4.554 4.470 -0.000 0.000 0.228 71 S C 2.192 176.733 174.600 -0.098 0.000 1.020 71 S CA 0.769 58.933 58.200 -0.060 0.000 0.965 71 S CB -0.323 62.829 63.200 -0.080 0.000 0.798 71 S HN 0.584 nan 8.310 nan 0.000 0.488 72 A N 1.578 124.355 122.820 -0.071 0.000 1.898 72 A HA 0.039 4.359 4.320 -0.000 0.000 0.216 72 A C 2.070 179.675 177.584 0.035 0.000 1.181 72 A CA 1.000 53.015 52.037 -0.038 0.000 0.620 72 A CB -0.681 18.343 19.000 0.039 0.000 0.819 72 A HN 0.434 nan 8.150 nan 0.000 0.442 73 L N -1.084 120.187 121.223 0.080 0.000 2.017 73 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 73 L C 2.563 179.458 176.870 0.041 0.000 1.073 73 L CA 1.345 56.224 54.840 0.065 0.000 0.745 73 L CB -0.605 41.477 42.059 0.038 0.000 0.894 73 L HN 0.456 nan 8.230 nan 0.000 0.432 74 L N 0.238 121.496 121.223 0.060 0.000 2.042 74 L HA -0.200 4.139 4.340 -0.000 0.000 0.210 74 L C 2.587 179.479 176.870 0.037 0.000 1.076 74 L CA 2.029 56.910 54.840 0.069 0.000 0.749 74 L CB -0.597 41.542 42.059 0.133 0.000 0.893 74 L HN 0.178 nan 8.230 nan 0.000 0.432 75 A N -0.979 121.849 122.820 0.013 0.000 2.015 75 A HA 0.025 4.345 4.320 -0.000 0.000 0.219 75 A C 2.326 179.925 177.584 0.024 0.000 1.163 75 A CA 1.402 53.442 52.037 0.006 0.000 0.646 75 A CB -0.865 18.114 19.000 -0.035 0.000 0.806 75 A HN 0.547 nan 8.150 nan 0.000 0.448 76 A N -0.822 122.017 122.820 0.031 0.000 2.072 76 A HA 0.399 4.719 4.320 -0.000 0.000 0.216 76 A C 0.891 178.515 177.584 0.066 0.000 1.156 76 A CA -0.047 52.018 52.037 0.047 0.000 0.701 76 A CB -0.255 18.776 19.000 0.052 0.000 0.816 76 A HN 0.404 nan 8.150 nan 0.000 0.458 77 L N 1.098 122.354 121.223 0.056 0.000 2.367 77 L HA 0.192 4.532 4.340 -0.000 0.000 0.275 77 L C 0.070 177.020 176.870 0.133 0.000 1.129 77 L CA -0.123 54.765 54.840 0.080 0.000 0.839 77 L CB 0.949 42.965 42.059 -0.073 0.000 1.133 77 L HN 0.162 nan 8.230 nan 0.000 0.453 78 K N 3.152 123.694 120.400 0.235 0.000 2.156 78 K HA 0.223 4.543 4.320 -0.000 0.000 0.271 78 K C -0.071 176.711 176.600 0.304 0.000 0.995 78 K CA -0.743 55.669 56.287 0.208 0.000 0.890 78 K CB 0.825 33.414 32.500 0.149 0.000 1.073 78 K HN 0.512 nan 8.250 nan 0.000 0.454 79 N N 1.648 120.465 118.700 0.195 0.000 2.705 79 N HA -0.226 4.514 4.740 -0.000 0.000 0.255 79 N C -1.132 174.562 175.510 0.307 0.000 1.008 79 N CA 0.538 53.701 53.050 0.187 0.000 0.742 79 N CB -0.801 37.760 38.487 0.124 0.000 0.906 79 N HN 0.337 nan 8.380 nan 0.000 0.541 80 L N 1.062 122.419 121.223 0.223 0.000 2.265 80 L HA 0.266 4.606 4.340 -0.000 0.000 0.288 80 L C 0.300 177.186 176.870 0.027 0.000 1.058 80 L CA 0.005 54.922 54.840 0.128 0.000 0.809 80 L CB 0.663 42.688 42.059 -0.055 0.000 1.179 80 L HN 0.132 nan 8.230 nan 0.000 0.429 81 N N 5.850 124.552 118.700 0.004 0.000 2.818 81 N HA 0.288 5.028 4.740 -0.000 0.000 0.301 81 N C -2.519 172.872 175.510 -0.198 0.000 1.821 81 N CA -1.022 51.983 53.050 -0.074 0.000 0.930 81 N CB 0.538 39.026 38.487 0.002 0.000 1.263 81 N HN 0.480 nan 8.380 nan 0.000 0.487 82 P HA 0.108 nan 4.420 nan 0.000 0.271 82 P C -0.260 176.676 177.300 -0.607 0.000 1.218 82 P CA 0.018 62.813 63.100 -0.508 0.000 0.780 82 P CB 1.672 32.943 31.700 -0.716 0.000 0.901 83 D N 0.750 120.902 120.400 -0.413 0.000 2.271 83 D HA 0.110 4.749 4.640 -0.000 0.000 0.206 83 D C 0.322 176.119 176.300 -0.839 0.000 0.967 83 D CA 1.276 54.926 54.000 -0.583 0.000 0.867 83 D CB 0.143 40.660 40.800 -0.473 0.000 0.960 83 D HN 0.346 nan 8.370 nan 0.000 0.509 84 F N -1.260 118.656 119.950 -0.056 0.000 2.779 84 F HA 0.335 4.862 4.527 -0.000 0.000 0.316 84 F C -0.047 175.879 175.800 0.210 0.000 1.164 84 F CA -0.916 57.204 58.000 0.200 0.000 0.924 84 F CB 2.190 41.292 39.000 0.170 0.000 1.348 84 F HN -0.464 nan 8.300 nan 0.000 0.467 85 T N 1.494 116.379 114.554 0.551 0.000 2.853 85 T HA 0.823 5.173 4.350 -0.000 0.000 0.311 85 T C -1.596 173.303 174.700 0.332 0.000 1.307 85 T CA -0.578 61.771 62.100 0.415 0.000 1.019 85 T CB 1.522 70.738 68.868 0.580 0.000 1.264 85 T HN 0.764 nan 8.240 nan 0.000 0.497 86 M N 1.181 120.957 119.600 0.292 0.000 2.603 86 M HA 0.840 5.320 4.480 -0.000 0.000 0.275 86 M C -0.845 175.650 176.300 0.326 0.000 1.226 86 M CA -0.861 54.589 55.300 0.250 0.000 0.870 86 M CB 1.667 34.368 32.600 0.168 0.000 1.716 86 M HN 0.853 nan 8.290 nan 0.000 0.482 87 G N -0.356 108.628 108.800 0.307 0.000 2.690 87 G HA2 0.454 4.414 3.960 -0.000 0.000 0.293 87 G HA3 0.454 4.414 3.960 -0.000 0.000 0.293 87 G C -2.269 172.807 174.900 0.294 0.000 1.399 87 G CA -0.515 44.803 45.100 0.364 0.000 0.890 87 G HN 0.906 nan 8.290 nan 0.000 0.485 88 H N 1.434 120.607 119.070 0.172 0.000 2.761 88 H HA 0.449 5.005 4.556 -0.000 0.000 0.284 88 H C 1.083 176.454 175.328 0.072 0.000 1.105 88 H CA 1.163 57.256 56.048 0.074 0.000 1.352 88 H CB 0.961 30.661 29.762 -0.102 0.000 1.423 88 H HN 0.818 nan 8.280 nan 0.000 0.464 89 S N 3.720 119.423 115.700 0.005 0.000 4.157 89 S HA -0.292 4.178 4.470 -0.000 0.000 0.552 89 S C 1.742 176.482 174.600 0.233 0.000 1.867 89 S CA 1.142 59.416 58.200 0.124 0.000 4.248 89 S CB -1.274 62.065 63.200 0.231 0.000 0.222 89 S HN 0.626 nan 8.310 nan 0.000 0.457 90 L N 2.641 124.008 121.223 0.239 0.000 2.043 90 L HA -0.027 4.312 4.340 -0.000 0.000 0.212 90 L C 2.542 179.584 176.870 0.287 0.000 1.075 90 L CA 3.215 58.207 54.840 0.253 0.000 0.752 90 L CB -2.092 40.044 42.059 0.128 0.000 0.891 90 L HN 0.871 nan 8.230 nan 0.000 0.432 91 G N -0.478 108.467 108.800 0.241 0.000 2.485 91 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.221 91 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.221 91 G C 1.448 176.483 174.900 0.226 0.000 1.115 91 G CA 0.888 46.142 45.100 0.258 0.000 0.751 91 G HN 0.629 nan 8.290 nan 0.000 0.567 92 E N -0.666 119.628 120.200 0.157 0.000 2.153 92 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 92 E C 1.927 178.464 176.600 -0.105 0.000 0.988 92 E CA 0.703 57.115 56.400 0.020 0.000 0.811 92 E CB -0.207 29.437 29.700 -0.094 0.000 0.746 92 E HN 0.665 nan 8.360 nan 0.000 0.466 93 Y N 0.043 120.353 120.300 0.018 0.000 2.242 93 Y HA -0.140 4.410 4.550 -0.000 0.000 0.291 93 Y C 2.683 178.495 175.900 -0.147 0.000 1.137 93 Y CA 1.253 59.319 58.100 -0.056 0.000 1.181 93 Y CB -0.138 38.290 38.460 -0.052 0.000 0.989 93 Y HN 0.027 nan 8.280 nan 0.000 0.527 94 S N -0.731 114.917 115.700 -0.087 0.000 2.382 94 S HA -0.193 4.276 4.470 -0.000 0.000 0.228 94 S C 2.233 176.451 174.600 -0.637 0.000 1.027 94 S CA 1.393 59.296 58.200 -0.495 0.000 0.991 94 S CB -0.421 62.280 63.200 -0.832 0.000 0.823 94 S HN 0.380 nan 8.310 nan 0.000 0.469 95 S N 1.684 117.251 115.700 -0.221 0.000 2.382 95 S HA 0.036 4.506 4.470 -0.000 0.000 0.228 95 S C 1.769 176.355 174.600 -0.023 0.000 1.027 95 S CA 0.885 59.150 58.200 0.108 0.000 0.991 95 S CB -0.402 62.950 63.200 0.253 0.000 0.823 95 S HN 0.395 nan 8.310 nan 0.000 0.469 96 L N 0.798 121.962 121.223 -0.099 0.000 2.093 96 L HA -0.061 4.278 4.340 -0.000 0.000 0.208 96 L C 2.292 179.079 176.870 -0.140 0.000 1.085 96 L CA 0.876 55.634 54.840 -0.137 0.000 0.755 96 L CB -0.745 41.203 42.059 -0.185 0.000 0.904 96 L HN 0.215 nan 8.230 nan 0.000 0.435 97 V N 0.229 120.068 119.914 -0.124 0.000 2.358 97 V HA -0.230 3.889 4.120 -0.000 0.000 0.246 97 V C 2.791 178.860 176.094 -0.042 0.000 1.047 97 V CA 1.689 63.942 62.300 -0.079 0.000 1.035 97 V CB -0.739 31.066 31.823 -0.031 0.000 0.658 97 V HN 0.455 nan 8.190 nan 0.000 0.452 98 A N -0.027 122.779 122.820 -0.023 0.000 1.940 98 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 98 A C 2.149 179.814 177.584 0.136 0.000 1.176 98 A CA 1.994 54.130 52.037 0.165 0.000 0.631 98 A CB -0.528 18.717 19.000 0.407 0.000 0.814 98 A HN 0.612 nan 8.150 nan 0.000 0.446 99 A N -1.736 120.986 122.820 -0.162 0.000 2.307 99 A HA 0.363 4.682 4.320 -0.000 0.000 0.218 99 A C 0.446 177.835 177.584 -0.324 0.000 1.228 99 A CA 0.775 52.421 52.037 -0.651 0.000 0.857 99 A CB -0.143 18.396 19.000 -0.768 0.000 0.897 99 A HN 0.377 nan 8.150 nan 0.000 0.495 100 D N -1.853 118.455 120.400 -0.154 0.000 3.012 100 D HA -0.157 4.482 4.640 -0.000 0.000 0.222 100 D C 1.018 177.249 176.300 -0.114 0.000 1.167 100 D CA 0.998 54.938 54.000 -0.101 0.000 0.854 100 D CB -1.779 38.982 40.800 -0.064 0.000 1.107 100 D HN 0.265 nan 8.370 nan 0.000 0.421 101 V N -0.862 118.966 119.914 -0.142 0.000 2.343 101 V HA -0.100 4.019 4.120 -0.000 0.000 0.247 101 V C 1.498 177.468 176.094 -0.208 0.000 1.051 101 V CA 1.338 63.565 62.300 -0.122 0.000 1.036 101 V CB -0.023 31.745 31.823 -0.091 0.000 0.654 101 V HN 0.253 nan 8.190 nan 0.000 0.451 102 L N -0.324 120.741 121.223 -0.263 0.000 2.388 102 L HA 0.465 4.805 4.340 -0.000 0.000 0.264 102 L C 0.139 176.894 176.870 -0.193 0.000 0.998 102 L CA -0.448 54.186 54.840 -0.343 0.000 0.817 102 L CB 2.290 44.052 42.059 -0.495 0.000 1.338 102 L HN 0.195 nan 8.230 nan 0.000 0.414 103 S N 0.366 115.971 115.700 -0.158 0.000 2.600 103 S HA 0.139 4.609 4.470 -0.000 0.000 0.265 103 S C 0.809 175.366 174.600 -0.072 0.000 1.325 103 S CA -0.352 57.810 58.200 -0.064 0.000 1.002 103 S CB 0.745 63.929 63.200 -0.027 0.000 0.921 103 S HN 0.559 nan 8.310 nan 0.000 0.554 104 F N 1.264 121.161 119.950 -0.089 0.000 2.134 104 F HA -0.031 4.496 4.527 -0.000 0.000 0.299 104 F C 2.251 177.997 175.800 -0.090 0.000 1.097 104 F CA 1.972 59.919 58.000 -0.088 0.000 1.264 104 F CB -0.555 38.413 39.000 -0.053 0.000 1.001 104 F HN 0.837 nan 8.300 nan 0.000 0.479 105 E N -0.172 119.923 120.200 -0.176 0.000 2.106 105 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 105 E C 1.782 178.215 176.600 -0.280 0.000 0.984 105 E CA 1.300 57.563 56.400 -0.228 0.000 0.806 105 E CB -0.149 29.547 29.700 -0.007 0.000 0.750 105 E HN 0.445 nan 8.360 nan 0.000 0.458 106 D N 0.324 120.575 120.400 -0.248 0.000 2.097 106 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 106 D C 1.855 177.751 176.300 -0.674 0.000 0.984 106 D CA 1.313 55.076 54.000 -0.396 0.000 0.826 106 D CB -0.334 40.290 40.800 -0.294 0.000 0.973 106 D HN 0.148 nan 8.370 nan 0.000 0.460 107 A N 0.578 123.072 122.820 -0.543 0.000 1.972 107 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 107 A C 2.371 179.657 177.584 -0.497 0.000 1.169 107 A CA 1.165 52.918 52.037 -0.474 0.000 0.635 107 A CB -0.762 18.042 19.000 -0.326 0.000 0.810 107 A HN 0.190 nan 8.150 nan 0.000 0.446 108 V N -0.239 119.285 119.914 -0.650 0.000 2.548 108 V HA -0.198 3.922 4.120 -0.000 0.000 0.249 108 V C 2.284 178.194 176.094 -0.307 0.000 1.055 108 V CA 2.447 64.423 62.300 -0.541 0.000 1.065 108 V CB -0.462 30.892 31.823 -0.780 0.000 0.681 108 V HN 0.636 nan 8.190 nan 0.000 0.462 109 K N -0.263 119.958 120.400 -0.298 0.000 2.062 109 K HA -0.010 4.310 4.320 -0.000 0.000 0.205 109 K C 1.977 178.541 176.600 -0.061 0.000 1.051 109 K CA 1.654 57.880 56.287 -0.101 0.000 0.941 109 K CB -0.217 32.295 32.500 0.020 0.000 0.719 109 K HN 0.414 nan 8.250 nan 0.000 0.440 110 I N 1.132 121.514 120.570 -0.314 0.000 2.226 110 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 110 I C 2.294 178.348 176.117 -0.105 0.000 1.100 110 I CA 1.165 62.369 61.300 -0.160 0.000 1.374 110 I CB -0.267 37.518 38.000 -0.359 0.000 1.057 110 I HN 0.038 nan 8.210 nan 0.000 0.413 111 V N -1.026 118.710 119.914 -0.297 0.000 2.719 111 V HA -0.094 4.026 4.120 -0.000 0.000 0.252 111 V C 2.553 178.534 176.094 -0.189 0.000 1.065 111 V CA 1.241 63.334 62.300 -0.344 0.000 1.086 111 V CB -0.735 30.852 31.823 -0.394 0.000 0.700 111 V HN 0.290 nan 8.190 nan 0.000 0.467 112 R N 1.898 122.326 120.500 -0.120 0.000 2.073 112 R HA -0.146 4.193 4.340 -0.000 0.000 0.234 112 R C 2.214 178.450 176.300 -0.106 0.000 1.134 112 R CA 2.376 58.431 56.100 -0.075 0.000 0.952 112 R CB -0.846 29.452 30.300 -0.003 0.000 0.850 112 R HN 0.520 nan 8.270 nan 0.000 0.433 113 K N 0.424 120.762 120.400 -0.104 0.000 2.097 113 K HA -0.074 4.245 4.320 -0.000 0.000 0.206 113 K C 2.143 178.704 176.600 -0.065 0.000 1.049 113 K CA 1.744 57.936 56.287 -0.158 0.000 0.933 113 K CB -0.297 31.977 32.500 -0.376 0.000 0.717 113 K HN 0.231 nan 8.250 nan 0.000 0.442 114 R N -0.574 119.910 120.500 -0.026 0.000 2.091 114 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 114 R C 2.181 178.305 176.300 -0.294 0.000 1.136 114 R CA 1.932 57.871 56.100 -0.269 0.000 0.959 114 R CB -0.797 29.253 30.300 -0.416 0.000 0.856 114 R HN 0.392 nan 8.270 nan 0.000 0.437 115 G N -0.062 108.595 108.800 -0.240 0.000 2.402 115 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.216 115 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.216 115 G C 1.231 176.018 174.900 -0.189 0.000 1.162 115 G CA 0.514 45.475 45.100 -0.232 0.000 0.777 115 G HN 0.410 nan 8.290 nan 0.000 0.539 116 Q N -0.661 119.044 119.800 -0.158 0.000 2.119 116 Q HA 0.012 4.352 4.340 -0.000 0.000 0.201 116 Q C 2.515 178.450 176.000 -0.109 0.000 0.972 116 Q CA 0.625 56.351 55.803 -0.129 0.000 0.847 116 Q CB -0.143 28.519 28.738 -0.127 0.000 0.903 116 Q HN 0.310 nan 8.270 nan 0.000 0.433 117 L N -0.130 121.022 121.223 -0.118 0.000 2.056 117 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 117 L C 2.155 178.968 176.870 -0.095 0.000 1.078 117 L CA 1.686 56.471 54.840 -0.093 0.000 0.749 117 L CB -0.677 41.341 42.059 -0.068 0.000 0.901 117 L HN 0.283 nan 8.230 nan 0.000 0.433 118 M N -1.196 118.305 119.600 -0.166 0.000 2.086 118 M HA -0.171 4.309 4.480 -0.000 0.000 0.261 118 M C 2.361 178.715 176.300 0.089 0.000 1.067 118 M CA 1.826 57.037 55.300 -0.149 0.000 1.116 118 M CB -0.551 31.675 32.600 -0.623 0.000 1.348 118 M HN 0.267 nan 8.290 nan 0.000 0.407 119 A N -0.021 122.809 122.820 0.016 0.000 1.978 119 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 119 A C 1.890 179.519 177.584 0.075 0.000 1.170 119 A CA 1.565 53.658 52.037 0.094 0.000 0.636 119 A CB -0.573 18.429 19.000 0.005 0.000 0.810 119 A HN 0.631 nan 8.150 nan 0.000 0.448 120 Q N -1.171 118.639 119.800 0.017 0.000 2.319 120 Q HA 0.384 4.724 4.340 -0.000 0.000 0.202 120 Q C 1.916 177.884 176.000 -0.052 0.000 0.896 120 Q CA 0.300 56.093 55.803 -0.016 0.000 0.942 120 Q CB 0.119 28.829 28.738 -0.047 0.000 1.083 120 Q HN 0.642 nan 8.270 nan 0.000 0.510 121 A N 0.588 123.389 122.820 -0.032 0.000 1.898 121 A HA -0.027 4.292 4.320 -0.000 0.000 0.216 121 A C 0.356 177.607 177.584 -0.555 0.000 1.181 121 A CA 1.124 53.018 52.037 -0.238 0.000 0.620 121 A CB 0.135 19.087 19.000 -0.080 0.000 0.819 121 A HN 0.258 nan 8.150 nan 0.000 0.442 122 F N -1.271 118.690 119.950 0.019 0.000 2.576 122 F HA 0.520 5.047 4.527 -0.000 0.000 0.313 122 F C -2.410 173.386 175.800 -0.005 0.000 1.078 122 F CA -2.551 55.448 58.000 -0.002 0.000 0.921 122 F CB 1.304 40.289 39.000 -0.024 0.000 1.232 122 F HN -0.144 nan 8.300 nan 0.000 0.459 123 P HA 0.109 nan 4.420 nan 0.000 0.270 123 P C -0.466 176.886 177.300 0.087 0.000 1.223 123 P CA -0.298 62.860 63.100 0.097 0.000 0.785 123 P CB 0.278 32.024 31.700 0.077 0.000 0.923 124 T N 1.416 115.998 114.554 0.047 0.000 2.905 124 T HA 0.301 4.651 4.350 -0.000 0.000 0.299 124 T C 1.394 176.103 174.700 0.016 0.000 1.024 124 T CA 1.507 63.621 62.100 0.023 0.000 1.151 124 T CB -0.398 68.477 68.868 0.011 0.000 0.987 124 T HN 0.842 nan 8.240 nan 0.000 0.535 125 G N 1.973 110.770 108.800 -0.005 0.000 2.213 125 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.236 125 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.236 125 G C 0.931 175.821 174.900 -0.017 0.000 0.991 125 G CA 0.141 45.233 45.100 -0.012 0.000 0.629 125 G HN 0.616 nan 8.290 nan 0.000 0.517 126 V N 0.529 120.435 119.914 -0.013 0.000 2.379 126 V HA 0.480 4.600 4.120 -0.000 0.000 0.243 126 V C 1.730 177.734 176.094 -0.149 0.000 1.035 126 V CA 2.182 64.464 62.300 -0.030 0.000 1.035 126 V CB 0.101 31.945 31.823 0.035 0.000 0.673 126 V HN 1.025 nan 8.190 nan 0.000 0.457 127 G N -1.524 107.133 108.800 -0.238 0.000 2.563 127 G HA2 0.623 4.583 3.960 -0.000 0.000 0.302 127 G HA3 0.623 4.583 3.960 -0.000 0.000 0.302 127 G C -1.024 173.708 174.900 -0.281 0.000 1.301 127 G CA 0.121 45.007 45.100 -0.358 0.000 0.965 127 G HN 0.172 nan 8.290 nan 0.000 0.480 128 S N -0.517 115.025 115.700 -0.264 0.000 2.790 128 S HA 0.823 5.293 4.470 -0.000 0.000 0.292 128 S C -1.138 173.341 174.600 -0.200 0.000 1.197 128 S CA -0.668 57.393 58.200 -0.231 0.000 0.851 128 S CB 1.270 64.383 63.200 -0.144 0.000 1.217 128 S HN 0.611 nan 8.310 nan 0.000 0.526 129 M N 1.000 120.514 119.600 -0.144 0.000 2.531 129 M HA 0.767 5.246 4.480 -0.000 0.000 0.286 129 M C -1.281 174.990 176.300 -0.048 0.000 1.232 129 M CA -0.732 54.520 55.300 -0.080 0.000 0.877 129 M CB 2.280 34.849 32.600 -0.051 0.000 1.726 129 M HN 0.756 nan 8.290 nan 0.000 0.463 130 A N 1.157 123.963 122.820 -0.023 0.000 2.549 130 A HA 0.918 5.238 4.320 -0.000 0.000 0.297 130 A C -1.377 176.207 177.584 -0.001 0.000 1.061 130 A CA -0.729 51.299 52.037 -0.015 0.000 0.690 130 A CB 1.511 20.498 19.000 -0.021 0.000 1.287 130 A HN 0.930 nan 8.150 nan 0.000 0.402 131 A N 1.158 123.978 122.820 0.001 0.000 2.320 131 A HA 0.592 4.912 4.320 -0.000 0.000 0.287 131 A C -0.324 177.262 177.584 0.003 0.000 1.181 131 A CA -0.284 51.758 52.037 0.007 0.000 0.831 131 A CB 0.096 19.098 19.000 0.003 0.000 1.102 131 A HN 1.262 nan 8.150 nan 0.000 0.513 132 V N 4.834 124.752 119.914 0.007 0.000 2.370 132 V HA 0.326 4.445 4.120 -0.000 0.000 0.279 132 V C -0.007 176.092 176.094 0.009 0.000 1.029 132 V CA -0.110 62.191 62.300 0.001 0.000 0.870 132 V CB 0.704 32.523 31.823 -0.007 0.000 0.984 132 V HN 0.739 nan 8.190 nan 0.000 0.451 133 L N 3.944 125.170 121.223 0.006 0.000 2.334 133 L HA 0.778 5.118 4.340 -0.000 0.000 0.276 133 L C 1.156 178.031 176.870 0.009 0.000 1.014 133 L CA -0.179 54.667 54.840 0.010 0.000 0.815 133 L CB 1.625 43.688 42.059 0.006 0.000 1.268 133 L HN 0.845 nan 8.230 nan 0.000 0.428 134 G N 2.575 111.384 108.800 0.015 0.000 2.157 134 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.239 134 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.239 134 G C -0.365 174.544 174.900 0.015 0.000 0.982 134 G CA -0.345 44.763 45.100 0.014 0.000 0.650 134 G HN 0.381 nan 8.290 nan 0.000 0.527 135 L N 0.550 121.783 121.223 0.017 0.000 2.354 135 L HA 0.506 4.846 4.340 -0.000 0.000 0.269 135 L C -0.311 176.578 176.870 0.031 0.000 1.005 135 L CA -1.270 53.578 54.840 0.013 0.000 0.819 135 L CB 1.510 43.564 42.059 -0.007 0.000 1.311 135 L HN -0.076 nan 8.230 nan 0.000 0.423 136 D N 0.464 120.886 120.400 0.036 0.000 2.400 136 D HA -0.036 4.604 4.640 -0.000 0.000 0.238 136 D C 0.642 176.993 176.300 0.084 0.000 1.157 136 D CA 0.123 54.167 54.000 0.074 0.000 0.889 136 D CB 0.791 41.633 40.800 0.070 0.000 1.199 136 D HN 0.358 nan 8.370 nan 0.000 0.436 137 F N 1.959 121.919 119.950 0.017 0.000 2.120 137 F HA -0.295 4.232 4.527 -0.000 0.000 0.300 137 F C 1.837 177.646 175.800 0.016 0.000 1.095 137 F CA 2.092 60.102 58.000 0.018 0.000 1.249 137 F CB 0.038 39.050 39.000 0.020 0.000 0.995 137 F HN 0.367 nan 8.300 nan 0.000 0.480 138 D N 0.082 120.536 120.400 0.090 0.000 2.178 138 D HA -0.235 4.405 4.640 -0.000 0.000 0.201 138 D C 1.920 178.148 176.300 -0.121 0.000 0.980 138 D CA 1.488 55.484 54.000 -0.007 0.000 0.842 138 D CB -0.705 40.158 40.800 0.105 0.000 0.948 138 D HN 0.268 nan 8.370 nan 0.000 0.472 139 K N 0.811 121.159 120.400 -0.087 0.000 2.103 139 K HA 0.010 4.330 4.320 -0.000 0.000 0.204 139 K C 1.950 178.468 176.600 -0.138 0.000 1.052 139 K CA 0.834 57.071 56.287 -0.083 0.000 0.945 139 K CB -0.457 32.019 32.500 -0.041 0.000 0.722 139 K HN 0.096 nan 8.250 nan 0.000 0.443 140 V N 1.321 121.117 119.914 -0.197 0.000 2.343 140 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 140 V C 1.980 177.896 176.094 -0.297 0.000 1.051 140 V CA 2.257 64.424 62.300 -0.221 0.000 1.036 140 V CB -0.636 31.055 31.823 -0.220 0.000 0.654 140 V HN 0.460 nan 8.190 nan 0.000 0.451 141 D N -0.161 119.941 120.400 -0.497 0.000 2.144 141 D HA -0.201 4.439 4.640 -0.000 0.000 0.200 141 D C 2.204 178.383 176.300 -0.201 0.000 0.978 141 D CA 1.452 55.196 54.000 -0.427 0.000 0.833 141 D CB -0.049 40.382 40.800 -0.615 0.000 0.961 141 D HN 0.566 nan 8.370 nan 0.000 0.470 142 E N -0.155 119.949 120.200 -0.160 0.000 2.058 142 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 142 E C 2.271 178.827 176.600 -0.073 0.000 0.997 142 E CA 1.058 57.405 56.400 -0.087 0.000 0.801 142 E CB -0.195 29.467 29.700 -0.064 0.000 0.746 142 E HN 0.368 nan 8.360 nan 0.000 0.450 143 I N 0.659 121.179 120.570 -0.083 0.000 2.163 143 I HA -0.385 3.785 4.170 -0.000 0.000 0.243 143 I C 2.601 178.684 176.117 -0.058 0.000 1.085 143 I CA 1.014 62.277 61.300 -0.063 0.000 1.347 143 I CB -0.323 37.640 38.000 -0.062 0.000 1.044 143 I HN 0.378 nan 8.210 nan 0.000 0.408 144 C N 0.736 119.991 119.300 -0.075 0.000 2.413 144 C HA -0.147 4.313 4.460 -0.000 0.000 0.277 144 C C 2.719 177.687 174.990 -0.036 0.000 1.265 144 C CA 0.707 59.691 59.018 -0.055 0.000 1.752 144 C CB -0.978 26.724 27.740 -0.065 0.000 1.998 144 C HN 0.422 nan 8.230 nan 0.000 0.489 145 K N 0.895 121.270 120.400 -0.042 0.000 2.148 145 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 145 K C 2.154 178.743 176.600 -0.020 0.000 1.050 145 K CA 1.181 57.454 56.287 -0.024 0.000 0.942 145 K CB -0.368 32.119 32.500 -0.022 0.000 0.724 145 K HN 0.441 nan 8.250 nan 0.000 0.446 146 S N 1.473 117.158 115.700 -0.025 0.000 2.356 146 S HA -0.089 4.380 4.470 -0.000 0.000 0.223 146 S C 1.866 176.455 174.600 -0.019 0.000 1.032 146 S CA 1.004 59.191 58.200 -0.021 0.000 1.005 146 S CB -0.089 63.097 63.200 -0.024 0.000 0.867 146 S HN 0.075 nan 8.310 nan 0.000 0.449 147 L N 1.455 122.666 121.223 -0.021 0.000 2.240 147 L HA 0.199 4.538 4.340 -0.000 0.000 0.211 147 L C 0.895 177.757 176.870 -0.013 0.000 1.106 147 L CA 0.756 55.585 54.840 -0.018 0.000 0.793 147 L CB -1.016 41.031 42.059 -0.019 0.000 0.927 147 L HN 0.036 nan 8.230 nan 0.000 0.446 148 S N 0.356 116.051 115.700 -0.008 0.000 2.498 148 S HA 0.411 4.880 4.470 -0.000 0.000 0.281 148 S C 0.333 174.929 174.600 -0.008 0.000 1.265 148 S CA 0.033 58.233 58.200 0.000 0.000 1.071 148 S CB -0.129 63.077 63.200 0.009 0.000 0.894 148 S HN 0.466 nan 8.310 nan 0.000 0.491 149 S N 1.669 117.359 115.700 -0.017 0.000 2.633 149 S HA 0.441 4.910 4.470 -0.000 0.000 0.271 149 S C -0.821 173.752 174.600 -0.045 0.000 1.112 149 S CA -0.866 57.319 58.200 -0.026 0.000 0.828 149 S CB 0.684 63.869 63.200 -0.024 0.000 1.086 149 S HN 0.524 nan 8.310 nan 0.000 0.461 150 D N 1.063 121.436 120.400 -0.043 0.000 2.772 150 D HA -0.131 4.508 4.640 -0.000 0.000 0.233 150 D C -0.077 176.171 176.300 -0.086 0.000 1.143 150 D CA 1.864 55.829 54.000 -0.058 0.000 0.700 150 D CB -1.732 39.031 40.800 -0.062 0.000 1.076 150 D HN 0.787 nan 8.370 nan 0.000 0.430 151 D N -1.881 118.477 120.400 -0.070 0.000 3.076 151 D HA -0.221 4.419 4.640 -0.000 0.000 0.218 151 D C -0.029 176.181 176.300 -0.150 0.000 1.156 151 D CA 1.287 55.241 54.000 -0.076 0.000 0.921 151 D CB -0.903 39.854 40.800 -0.072 0.000 1.113 151 D HN 0.573 nan 8.370 nan 0.000 0.418 152 K N 0.149 120.452 120.400 -0.161 0.000 2.267 152 K HA 0.770 5.090 4.320 -0.000 0.000 0.246 152 K C 0.444 177.085 176.600 0.069 0.000 0.954 152 K CA -0.793 55.350 56.287 -0.239 0.000 0.824 152 K CB 2.262 34.575 32.500 -0.311 0.000 1.167 152 K HN 0.164 nan 8.250 nan 0.000 0.431 153 I N -0.703 120.065 120.570 0.330 0.000 2.769 153 I HA 0.638 4.807 4.170 -0.000 0.000 0.298 153 I C -1.165 175.005 176.117 0.088 0.000 1.128 153 I CA -1.086 60.303 61.300 0.148 0.000 1.031 153 I CB 2.002 40.065 38.000 0.104 0.000 1.235 153 I HN 0.625 nan 8.210 nan 0.000 0.423 154 I N 3.129 123.717 120.570 0.031 0.000 2.619 154 I HA 0.567 4.737 4.170 -0.000 0.000 0.292 154 I C -1.348 174.769 176.117 -0.000 0.000 1.100 154 I CA -0.032 61.268 61.300 -0.001 0.000 1.043 154 I CB 2.200 40.195 38.000 -0.007 0.000 1.239 154 I HN 0.845 nan 8.210 nan 0.000 0.420 155 E N 6.895 127.098 120.200 0.004 0.000 2.383 155 E HA 0.455 4.805 4.350 -0.000 0.000 0.275 155 E C -2.679 173.944 176.600 0.037 0.000 0.918 155 E CA -2.012 54.403 56.400 0.025 0.000 0.764 155 E CB 2.288 32.019 29.700 0.053 0.000 1.252 155 E HN 0.328 nan 8.360 nan 0.000 0.449 156 P HA 0.004 nan 4.420 nan 0.000 0.267 156 P C -0.760 176.621 177.300 0.134 0.000 1.205 156 P CA 0.450 63.612 63.100 0.104 0.000 0.765 156 P CB 1.038 32.863 31.700 0.208 0.000 0.828 157 A N 4.058 126.952 122.820 0.124 0.000 2.016 157 A HA 0.189 4.509 4.320 -0.000 0.000 0.202 157 A C 0.236 177.866 177.584 0.077 0.000 1.632 157 A CA 0.458 52.573 52.037 0.131 0.000 0.891 157 A CB -0.169 18.927 19.000 0.160 0.000 1.103 157 A HN 0.572 nan 8.150 nan 0.000 0.547 158 N N 0.953 119.706 118.700 0.089 0.000 2.479 158 N HA 0.436 5.176 4.740 -0.000 0.000 0.261 158 N C -1.474 174.110 175.510 0.123 0.000 0.979 158 N CA -0.518 52.575 53.050 0.071 0.000 0.930 158 N CB 1.657 40.240 38.487 0.160 0.000 1.172 158 N HN 0.121 nan 8.380 nan 0.000 0.499 159 I N 2.896 123.536 120.570 0.115 0.000 2.268 159 I HA 0.148 4.318 4.170 -0.000 0.000 0.290 159 I C 0.503 176.732 176.117 0.186 0.000 1.125 159 I CA -0.201 61.186 61.300 0.146 0.000 1.236 159 I CB -0.037 38.005 38.000 0.071 0.000 1.469 159 I HN 0.523 nan 8.210 nan 0.000 0.512 160 N N 4.064 122.875 118.700 0.185 0.000 2.333 160 N HA 0.087 4.826 4.740 -0.000 0.000 0.183 160 N C 0.537 176.183 175.510 0.227 0.000 1.030 160 N CA 0.740 53.910 53.050 0.200 0.000 0.867 160 N CB 0.441 38.966 38.487 0.064 0.000 1.027 160 N HN 0.718 nan 8.380 nan 0.000 0.435 161 C N -2.265 117.120 119.300 0.141 0.000 3.306 161 C HA 0.537 4.997 4.460 -0.000 0.000 0.335 161 C C -2.959 172.084 174.990 0.087 0.000 1.382 161 C CA -1.983 57.104 59.018 0.115 0.000 1.254 161 C CB 1.176 28.970 27.740 0.090 0.000 1.555 161 C HN 0.034 nan 8.230 nan 0.000 0.463 162 P HA 0.335 nan 4.420 nan 0.000 0.261 162 P C 1.024 178.358 177.300 0.057 0.000 1.183 162 P CA 2.788 65.927 63.100 0.064 0.000 0.761 162 P CB 0.107 31.835 31.700 0.047 0.000 0.785 163 G N 2.186 111.023 108.800 0.062 0.000 2.176 163 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.253 163 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.253 163 G C 0.044 174.969 174.900 0.043 0.000 0.979 163 G CA -0.032 45.095 45.100 0.046 0.000 0.641 163 G HN 0.650 nan 8.290 nan 0.000 0.530 164 Q N 0.216 120.050 119.800 0.057 0.000 2.414 164 Q HA 0.595 4.935 4.340 -0.000 0.000 0.256 164 Q C -1.250 174.795 176.000 0.075 0.000 0.974 164 Q CA -0.898 54.934 55.803 0.048 0.000 0.723 164 Q CB 0.727 29.483 28.738 0.029 0.000 1.281 164 Q HN 0.184 nan 8.270 nan 0.000 0.470 165 I N 4.227 124.841 120.570 0.074 0.000 2.439 165 I HA 0.345 4.515 4.170 -0.000 0.000 0.285 165 I C -0.229 175.928 176.117 0.067 0.000 1.021 165 I CA -0.786 60.574 61.300 0.100 0.000 1.091 165 I CB 1.687 39.758 38.000 0.117 0.000 1.242 165 I HN 0.347 nan 8.210 nan 0.000 0.439 166 V N 6.708 126.669 119.914 0.078 0.000 2.465 166 V HA 0.450 4.570 4.120 -0.000 0.000 0.279 166 V C 0.392 176.524 176.094 0.063 0.000 1.045 166 V CA -0.615 61.722 62.300 0.061 0.000 0.938 166 V CB 1.770 33.639 31.823 0.077 0.000 0.986 166 V HN 0.554 nan 8.190 nan 0.000 0.467 167 V N 2.123 122.057 119.914 0.034 0.000 2.881 167 V HA 0.963 5.083 4.120 -0.000 0.000 0.316 167 V C -0.186 175.915 176.094 0.010 0.000 1.070 167 V CA -0.420 61.894 62.300 0.023 0.000 0.976 167 V CB 1.911 33.731 31.823 -0.005 0.000 1.038 167 V HN 0.829 nan 8.190 nan 0.000 0.446 168 S N 0.649 116.350 115.700 0.002 0.000 2.541 168 S HA 0.964 5.434 4.470 -0.000 0.000 0.271 168 S C -0.243 174.313 174.600 -0.074 0.000 1.133 168 S CA 0.476 58.654 58.200 -0.036 0.000 0.876 168 S CB 1.374 64.582 63.200 0.013 0.000 1.105 168 S HN 2.417 nan 8.310 nan 0.000 0.470 169 G N 2.076 110.784 108.800 -0.153 0.000 2.398 169 G HA2 0.212 4.172 3.960 -0.000 0.000 0.251 169 G HA3 0.212 4.172 3.960 -0.000 0.000 0.251 169 G C -1.625 173.092 174.900 -0.306 0.000 1.277 169 G CA -0.852 44.109 45.100 -0.232 0.000 0.927 169 G HN 0.857 nan 8.290 nan 0.000 0.477 170 H N 0.910 119.887 119.070 -0.156 0.000 2.928 170 H HA 0.280 4.836 4.556 -0.000 0.000 0.338 170 H C 1.594 176.844 175.328 -0.129 0.000 1.047 170 H CA 1.017 56.967 56.048 -0.163 0.000 1.435 170 H CB 1.569 31.258 29.762 -0.122 0.000 1.428 170 H HN 0.600 nan 8.280 nan 0.000 0.590 171 K N 2.881 123.265 120.400 -0.026 0.000 2.147 171 K HA -0.169 4.151 4.320 -0.000 0.000 0.205 171 K C 2.056 178.645 176.600 -0.017 0.000 1.049 171 K CA 1.071 57.332 56.287 -0.044 0.000 0.936 171 K CB -0.049 32.416 32.500 -0.059 0.000 0.722 171 K HN 0.716 nan 8.250 nan 0.000 0.446 172 A N 1.225 124.047 122.820 0.003 0.000 1.940 172 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 172 A C 2.037 179.615 177.584 -0.010 0.000 1.176 172 A CA 1.361 53.392 52.037 -0.010 0.000 0.631 172 A CB -0.496 18.491 19.000 -0.022 0.000 0.814 172 A HN 0.330 nan 8.150 nan 0.000 0.446 173 L N -0.562 120.663 121.223 0.004 0.000 2.179 173 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 173 L C 2.298 179.160 176.870 -0.014 0.000 1.096 173 L CA 0.279 55.117 54.840 -0.003 0.000 0.779 173 L CB -0.399 41.668 42.059 0.012 0.000 0.922 173 L HN 0.285 nan 8.230 nan 0.000 0.443 174 I N 0.348 120.905 120.570 -0.021 0.000 2.208 174 I HA -0.284 3.885 4.170 -0.000 0.000 0.245 174 I C 2.011 178.111 176.117 -0.028 0.000 1.097 174 I CA 1.609 62.889 61.300 -0.032 0.000 1.363 174 I CB -0.899 37.070 38.000 -0.051 0.000 1.051 174 I HN 0.288 nan 8.210 nan 0.000 0.413 175 D N 0.200 120.584 120.400 -0.026 0.000 2.183 175 D HA -0.166 4.473 4.640 -0.000 0.000 0.203 175 D C 2.104 178.392 176.300 -0.020 0.000 0.969 175 D CA 0.766 54.752 54.000 -0.023 0.000 0.842 175 D CB -0.058 40.729 40.800 -0.022 0.000 0.957 175 D HN 0.430 nan 8.370 nan 0.000 0.484 176 E N 0.056 120.245 120.200 -0.019 0.000 2.077 176 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 176 E C 2.029 178.618 176.600 -0.018 0.000 0.989 176 E CA 0.455 56.845 56.400 -0.018 0.000 0.800 176 E CB -0.009 29.680 29.700 -0.018 0.000 0.746 176 E HN 0.062 nan 8.360 nan 0.000 0.452 177 L N 0.470 121.681 121.223 -0.020 0.000 2.017 177 L HA -0.151 4.188 4.340 -0.000 0.000 0.208 177 L C 2.284 179.143 176.870 -0.019 0.000 1.073 177 L CA 1.335 56.163 54.840 -0.021 0.000 0.745 177 L CB -0.562 41.483 42.059 -0.024 0.000 0.894 177 L HN 0.044 nan 8.230 nan 0.000 0.432 178 V N -0.106 119.797 119.914 -0.019 0.000 2.282 178 V HA -0.351 3.769 4.120 -0.000 0.000 0.249 178 V C 2.535 178.620 176.094 -0.015 0.000 1.057 178 V CA 2.284 64.574 62.300 -0.017 0.000 1.032 178 V CB -0.660 31.152 31.823 -0.018 0.000 0.645 178 V HN 0.530 nan 8.190 nan 0.000 0.447 179 E N -0.296 119.895 120.200 -0.015 0.000 2.072 179 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 179 E C 2.117 178.710 176.600 -0.013 0.000 0.985 179 E CA 1.070 57.462 56.400 -0.013 0.000 0.801 179 E CB -0.098 29.594 29.700 -0.013 0.000 0.750 179 E HN 0.566 nan 8.360 nan 0.000 0.452 180 K N 0.005 120.396 120.400 -0.014 0.000 2.393 180 K HA 0.084 4.403 4.320 -0.000 0.000 0.193 180 K C 1.940 178.532 176.600 -0.014 0.000 1.026 180 K CA 0.339 56.618 56.287 -0.014 0.000 1.064 180 K CB 0.530 33.021 32.500 -0.015 0.000 0.833 180 K HN 0.091 nan 8.250 nan 0.000 0.521 181 G N 2.320 111.112 108.800 -0.014 0.000 2.476 181 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.218 181 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.218 181 G C 1.551 176.444 174.900 -0.012 0.000 1.164 181 G CA 1.124 46.215 45.100 -0.014 0.000 0.768 181 G HN 0.153 nan 8.290 nan 0.000 0.560 182 K N 1.131 121.525 120.400 -0.010 0.000 2.026 182 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 182 K C 2.935 179.530 176.600 -0.008 0.000 1.048 182 K CA 1.727 58.010 56.287 -0.008 0.000 0.929 182 K CB -0.413 32.083 32.500 -0.007 0.000 0.713 182 K HN 0.392 nan 8.250 nan 0.000 0.439 183 S N 0.195 115.890 115.700 -0.009 0.000 2.399 183 S HA -0.124 4.346 4.470 -0.000 0.000 0.231 183 S C 1.741 176.335 174.600 -0.010 0.000 1.022 183 S CA 1.159 59.354 58.200 -0.008 0.000 0.983 183 S CB -0.511 62.684 63.200 -0.009 0.000 0.803 183 S HN 0.331 nan 8.310 nan 0.000 0.480 184 L N 0.848 122.064 121.223 -0.012 0.000 2.599 184 L HA 0.304 4.644 4.340 -0.000 0.000 0.230 184 L C 1.914 178.777 176.870 -0.012 0.000 1.141 184 L CA 0.409 55.241 54.840 -0.014 0.000 0.877 184 L CB -0.728 41.321 42.059 -0.018 0.000 1.009 184 L HN 0.647 nan 8.230 nan 0.000 0.447 185 G N -0.163 108.631 108.800 -0.010 0.000 2.176 185 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.232 185 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.232 185 G C 0.361 175.257 174.900 -0.006 0.000 0.986 185 G CA -0.120 44.976 45.100 -0.007 0.000 0.643 185 G HN 0.461 nan 8.290 nan 0.000 0.522 186 A N -0.043 122.771 122.820 -0.009 0.000 2.425 186 A HA 0.705 5.025 4.320 -0.000 0.000 0.249 186 A C 1.326 178.908 177.584 -0.004 0.000 1.084 186 A CA 1.223 53.256 52.037 -0.007 0.000 0.781 186 A CB 0.632 19.626 19.000 -0.010 0.000 1.019 186 A HN 0.530 nan 8.150 nan 0.000 0.490 187 K N 0.435 120.834 120.400 -0.001 0.000 2.057 187 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 187 K C 0.683 177.282 176.600 -0.002 0.000 1.049 187 K CA 1.940 58.227 56.287 -0.000 0.000 0.931 187 K CB -0.056 32.446 32.500 0.002 0.000 0.714 187 K HN 0.824 nan 8.250 nan 0.000 0.440 188 R N -1.388 119.111 120.500 -0.002 0.000 2.633 188 R HA 0.295 4.635 4.340 -0.000 0.000 0.256 188 R C -2.080 174.217 176.300 -0.005 0.000 1.131 188 R CA -0.592 55.506 56.100 -0.004 0.000 0.994 188 R CB 1.230 31.529 30.300 -0.003 0.000 1.261 188 R HN -0.127 nan 8.270 nan 0.000 0.446 189 V N 5.650 125.559 119.914 -0.007 0.000 2.313 189 V HA 0.409 4.529 4.120 -0.000 0.000 0.278 189 V C 0.004 176.092 176.094 -0.009 0.000 1.017 189 V CA -0.464 61.830 62.300 -0.009 0.000 0.823 189 V CB 1.286 33.102 31.823 -0.012 0.000 1.010 189 V HN 0.858 nan 8.190 nan 0.000 0.443 190 M N 9.104 128.699 119.600 -0.008 0.000 2.061 190 M HA 0.471 4.951 4.480 -0.000 0.000 0.346 190 M C -2.534 173.759 176.300 -0.012 0.000 1.112 190 M CA -1.872 53.423 55.300 -0.009 0.000 1.021 190 M CB 1.937 34.533 32.600 -0.007 0.000 1.530 190 M HN 0.318 nan 8.290 nan 0.000 0.437 191 P HA 0.180 nan 4.420 nan 0.000 0.271 191 P C -1.308 175.981 177.300 -0.018 0.000 1.218 191 P CA -0.033 63.055 63.100 -0.021 0.000 0.780 191 P CB 0.785 32.471 31.700 -0.023 0.000 0.901 192 L N 1.365 122.574 121.223 -0.023 0.000 2.334 192 L HA 0.576 4.915 4.340 -0.000 0.000 0.272 192 L C 0.778 177.637 176.870 -0.019 0.000 1.020 192 L CA -1.342 53.490 54.840 -0.013 0.000 0.812 192 L CB 1.583 43.640 42.059 -0.003 0.000 1.264 192 L HN 0.317 nan 8.230 nan 0.000 0.439 193 A N 2.787 125.606 122.820 -0.003 0.000 2.671 193 A HA 0.509 4.828 4.320 -0.000 0.000 0.306 193 A C -0.312 177.281 177.584 0.014 0.000 1.473 193 A CA -0.303 51.735 52.037 0.001 0.000 1.155 193 A CB -0.687 18.320 19.000 0.011 0.000 1.123 193 A HN 0.485 nan 8.150 nan 0.000 0.545 194 V N 0.100 120.000 119.914 -0.025 0.000 3.007 194 V HA 0.708 4.828 4.120 -0.000 0.000 0.311 194 V C 0.589 176.611 176.094 -0.120 0.000 1.120 194 V CA 0.034 62.306 62.300 -0.046 0.000 0.980 194 V CB 1.554 33.262 31.823 -0.191 0.000 1.033 194 V HN 0.854 nan 8.190 nan 0.000 0.429 195 S N 0.609 116.262 115.700 -0.077 0.000 2.548 195 S HA 0.624 5.094 4.470 -0.000 0.000 0.215 195 S C 0.749 175.227 174.600 -0.203 0.000 0.976 195 S CA 0.395 58.567 58.200 -0.046 0.000 0.908 195 S CB -0.039 63.237 63.200 0.126 0.000 0.781 195 S HN 1.916 nan 8.310 nan 0.000 0.519 196 G N 1.318 109.660 108.800 -0.763 0.000 2.634 196 G HA2 0.531 4.491 3.960 -0.000 0.000 0.309 196 G HA3 0.531 4.491 3.960 -0.000 0.000 0.309 196 G C -3.392 170.948 174.900 -0.933 0.000 1.299 196 G CA -1.020 43.701 45.100 -0.632 0.000 0.798 196 G HN -0.022 nan 8.290 nan 0.000 0.490 197 P HA 0.374 nan 4.420 nan 0.000 0.214 197 P C -0.800 176.425 177.300 -0.124 0.000 1.849 197 P CA -0.518 62.361 63.100 -0.369 0.000 1.022 197 P CB -0.308 31.128 31.700 -0.440 0.000 1.912 198 F N 1.143 121.079 119.950 -0.024 0.000 2.506 198 F HA 0.138 4.665 4.527 -0.000 0.000 0.351 198 F C 1.956 177.759 175.800 0.005 0.000 1.136 198 F CA 0.044 58.009 58.000 -0.058 0.000 1.298 198 F CB -0.615 38.352 39.000 -0.055 0.000 1.145 198 F HN 0.370 nan 8.300 nan 0.000 0.593 199 H N -1.385 117.829 119.070 0.240 0.000 2.861 199 H HA -0.181 4.374 4.556 -0.000 0.000 0.289 199 H C 0.297 175.694 175.328 0.115 0.000 1.176 199 H CA 0.616 56.744 56.048 0.133 0.000 1.146 199 H CB -1.450 28.373 29.762 0.102 0.000 1.330 199 H HN 0.512 nan 8.280 nan 0.000 0.379 200 S N -1.103 114.698 115.700 0.168 0.000 2.648 200 S HA 0.466 4.936 4.470 -0.000 0.000 0.305 200 S C 1.530 176.220 174.600 0.149 0.000 1.094 200 S CA -0.121 58.150 58.200 0.118 0.000 0.983 200 S CB 2.362 65.573 63.200 0.017 0.000 1.101 200 S HN 0.239 nan 8.310 nan 0.000 0.514 201 S N 1.191 116.967 115.700 0.127 0.000 2.440 201 S HA -0.095 4.374 4.470 -0.000 0.000 0.238 201 S C 1.675 176.319 174.600 0.074 0.000 1.010 201 S CA 0.942 59.215 58.200 0.122 0.000 0.972 201 S CB -1.068 62.180 63.200 0.080 0.000 0.774 201 S HN 0.679 nan 8.310 nan 0.000 0.501 202 L N 0.060 121.309 121.223 0.043 0.000 2.265 202 L HA 0.015 4.355 4.340 -0.000 0.000 0.215 202 L C 2.250 179.278 176.870 0.263 0.000 1.117 202 L CA 0.782 55.669 54.840 0.079 0.000 0.782 202 L CB -0.644 41.294 42.059 -0.202 0.000 0.914 202 L HN 0.344 nan 8.230 nan 0.000 0.441 203 M N -0.530 119.207 119.600 0.229 0.000 2.659 203 M HA -0.080 4.399 4.480 -0.000 0.000 0.243 203 M C 1.759 178.162 176.300 0.172 0.000 1.111 203 M CA 0.989 56.441 55.300 0.253 0.000 1.070 203 M CB -0.829 31.900 32.600 0.216 0.000 1.525 203 M HN 0.156 nan 8.290 nan 0.000 0.517 204 K N 0.464 120.899 120.400 0.058 0.000 2.360 204 K HA -0.107 4.213 4.320 -0.000 0.000 0.201 204 K C 1.836 178.419 176.600 -0.028 0.000 1.046 204 K CA 1.232 57.447 56.287 -0.120 0.000 0.940 204 K CB -0.375 31.950 32.500 -0.291 0.000 0.748 204 K HN 0.415 nan 8.250 nan 0.000 0.465 205 V N -0.146 119.776 119.914 0.014 0.000 2.688 205 V HA -0.169 3.951 4.120 -0.000 0.000 0.256 205 V C 1.638 177.705 176.094 -0.046 0.000 1.084 205 V CA 1.661 63.932 62.300 -0.048 0.000 1.103 205 V CB -0.880 30.839 31.823 -0.174 0.000 0.688 205 V HN 0.400 nan 8.190 nan 0.000 0.480 206 I N -2.294 118.277 120.570 0.001 0.000 4.018 206 I HA 0.320 4.490 4.170 -0.000 0.000 0.337 206 I C 1.997 178.180 176.117 0.110 0.000 1.327 206 I CA 0.620 61.935 61.300 0.025 0.000 1.100 206 I CB -0.175 37.822 38.000 -0.005 0.000 1.025 206 I HN 0.305 nan 8.210 nan 0.000 0.396 207 E N 2.467 122.740 120.200 0.121 0.000 2.058 207 E HA -0.282 4.068 4.350 -0.000 0.000 0.194 207 E C 1.797 178.501 176.600 0.173 0.000 0.997 207 E CA 2.151 58.668 56.400 0.195 0.000 0.801 207 E CB 0.008 29.795 29.700 0.145 0.000 0.746 207 E HN 0.681 nan 8.360 nan 0.000 0.450 208 E N 0.165 120.425 120.200 0.100 0.000 2.072 208 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 208 E C 1.938 178.597 176.600 0.098 0.000 0.985 208 E CA 1.277 57.725 56.400 0.079 0.000 0.801 208 E CB 0.012 29.735 29.700 0.040 0.000 0.750 208 E HN 0.312 nan 8.360 nan 0.000 0.452 209 D N 0.093 120.556 120.400 0.106 0.000 2.117 209 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 209 D C 1.613 178.032 176.300 0.197 0.000 0.987 209 D CA 0.798 54.867 54.000 0.115 0.000 0.829 209 D CB -0.260 40.589 40.800 0.081 0.000 0.961 209 D HN 0.108 nan 8.370 nan 0.000 0.460 210 F N 1.360 121.355 119.950 0.075 0.000 2.113 210 F HA -0.180 4.347 4.527 -0.000 0.000 0.297 210 F C 2.463 178.357 175.800 0.156 0.000 1.103 210 F CA 1.053 59.125 58.000 0.120 0.000 1.248 210 F CB 0.123 39.180 39.000 0.095 0.000 0.999 210 F HN -0.167 nan 8.300 nan 0.000 0.475 211 S N -0.617 115.145 115.700 0.103 0.000 2.383 211 S HA -0.251 4.219 4.470 -0.000 0.000 0.229 211 S C 2.160 176.738 174.600 -0.037 0.000 1.030 211 S CA 1.392 59.579 58.200 -0.021 0.000 1.002 211 S CB -0.654 62.564 63.200 0.030 0.000 0.829 211 S HN 0.500 nan 8.310 nan 0.000 0.467 212 S N 0.064 115.781 115.700 0.029 0.000 2.356 212 S HA -0.143 4.327 4.470 -0.000 0.000 0.223 212 S C 1.733 176.372 174.600 0.064 0.000 1.032 212 S CA 1.066 59.289 58.200 0.037 0.000 1.005 212 S CB -0.510 62.726 63.200 0.060 0.000 0.867 212 S HN 0.588 nan 8.310 nan 0.000 0.449 213 Y N 3.069 123.351 120.300 -0.029 0.000 2.181 213 Y HA -0.046 4.504 4.550 -0.000 0.000 0.288 213 Y C 2.025 177.989 175.900 0.106 0.000 1.146 213 Y CA 1.775 59.890 58.100 0.025 0.000 1.164 213 Y CB -0.538 37.951 38.460 0.048 0.000 0.982 213 Y HN 0.485 nan 8.280 nan 0.000 0.515 214 I N -1.905 118.649 120.570 -0.027 0.000 2.700 214 I HA -0.206 3.964 4.170 -0.000 0.000 0.261 214 I C 1.245 177.503 176.117 0.235 0.000 1.219 214 I CA 1.481 62.853 61.300 0.120 0.000 1.463 214 I CB -0.539 37.452 38.000 -0.014 0.000 1.092 214 I HN 0.085 nan 8.210 nan 0.000 0.452 215 N N 1.638 120.348 118.700 0.017 0.000 2.512 215 N HA -0.092 4.647 4.740 -0.000 0.000 0.183 215 N C 1.465 176.920 175.510 -0.091 0.000 1.073 215 N CA 0.772 53.808 53.050 -0.023 0.000 0.911 215 N CB -0.195 38.254 38.487 -0.063 0.000 0.964 215 N HN 0.648 nan 8.380 nan 0.000 0.447 216 Q N -0.825 118.822 119.800 -0.256 0.000 2.482 216 Q HA 0.087 4.426 4.340 -0.000 0.000 0.209 216 Q C -0.463 174.978 176.000 -0.932 0.000 0.961 216 Q CA 0.540 55.959 55.803 -0.640 0.000 0.945 216 Q CB 0.134 28.329 28.738 -0.904 0.000 1.012 216 Q HN 0.240 nan 8.270 nan 0.000 0.515 217 F N -0.263 119.655 119.950 -0.053 0.000 2.611 217 F HA 0.290 4.816 4.527 -0.000 0.000 0.324 217 F C 0.035 175.885 175.800 0.084 0.000 1.061 217 F CA -1.357 56.613 58.000 -0.051 0.000 0.954 217 F CB 1.404 40.314 39.000 -0.151 0.000 1.301 217 F HN -0.224 nan 8.300 nan 0.000 0.482 218 E N 1.330 121.635 120.200 0.175 0.000 2.167 218 E HA 0.217 4.567 4.350 -0.000 0.000 0.284 218 E C -1.816 174.864 176.600 0.133 0.000 1.016 218 E CA -0.550 55.953 56.400 0.172 0.000 0.817 218 E CB 0.684 30.425 29.700 0.069 0.000 1.080 218 E HN 0.457 nan 8.360 nan 0.000 0.397 219 W N 3.884 125.194 121.300 0.016 0.000 2.469 219 W HA 0.409 5.069 4.660 -0.000 0.000 0.320 219 W C 0.316 176.827 176.519 -0.013 0.000 1.086 219 W CA -0.556 56.790 57.345 0.000 0.000 1.211 219 W CB 1.048 30.504 29.460 -0.008 0.000 1.298 219 W HN 0.397 nan 8.180 nan 0.000 0.525 220 R N 1.416 121.998 120.500 0.138 0.000 2.828 220 R HA 0.325 4.664 4.340 -0.000 0.000 0.264 220 R C -0.455 175.883 176.300 0.064 0.000 1.022 220 R CA -1.212 54.933 56.100 0.075 0.000 1.021 220 R CB 1.138 31.446 30.300 0.013 0.000 1.163 220 R HN 0.302 nan 8.270 nan 0.000 0.494 221 D N 0.774 121.194 120.400 0.033 0.000 2.378 221 D HA 0.105 4.745 4.640 -0.000 0.000 0.238 221 D C -0.196 176.082 176.300 -0.037 0.000 1.180 221 D CA 0.400 54.405 54.000 0.009 0.000 0.895 221 D CB 0.727 41.530 40.800 0.004 0.000 1.192 221 D HN 0.517 nan 8.370 nan 0.000 0.438 222 A N 1.500 124.280 122.820 -0.066 0.000 2.354 222 A HA 0.123 4.443 4.320 -0.000 0.000 0.269 222 A C 1.093 178.566 177.584 -0.184 0.000 1.109 222 A CA -0.361 51.575 52.037 -0.170 0.000 0.800 222 A CB 0.527 19.417 19.000 -0.183 0.000 1.045 222 A HN 0.492 nan 8.150 nan 0.000 0.489 223 K N 0.206 120.433 120.400 -0.289 0.000 2.366 223 K HA 0.106 4.426 4.320 -0.000 0.000 0.198 223 K C -0.741 175.824 176.600 -0.058 0.000 1.044 223 K CA 0.892 57.087 56.287 -0.152 0.000 0.973 223 K CB -0.209 32.251 32.500 -0.066 0.000 0.767 223 K HN 0.715 nan 8.250 nan 0.000 0.475 224 F N -2.101 117.839 119.950 -0.016 0.000 2.668 224 F HA 0.450 4.977 4.527 -0.000 0.000 0.309 224 F C -3.169 172.635 175.800 0.007 0.000 1.117 224 F CA -3.571 54.392 58.000 -0.061 0.000 0.951 224 F CB 0.431 39.357 39.000 -0.123 0.000 1.323 224 F HN -0.336 nan 8.300 nan 0.000 0.451 225 P HA 0.240 nan 4.420 nan 0.000 0.271 225 P C -0.834 176.642 177.300 0.294 0.000 1.216 225 P CA -0.265 62.983 63.100 0.247 0.000 0.771 225 P CB 1.223 33.209 31.700 0.477 0.000 0.864 226 V N 4.772 124.761 119.914 0.125 0.000 2.350 226 V HA 0.118 4.238 4.120 -0.000 0.000 0.276 226 V C 0.289 176.399 176.094 0.027 0.000 1.028 226 V CA -0.621 61.739 62.300 0.100 0.000 0.860 226 V CB 1.578 33.410 31.823 0.016 0.000 0.990 226 V HN 0.236 nan 8.190 nan 0.000 0.453 227 V N 6.385 126.318 119.914 0.031 0.000 2.387 227 V HA 0.176 4.296 4.120 -0.000 0.000 0.260 227 V C 0.504 176.524 176.094 -0.122 0.000 1.054 227 V CA -0.241 61.969 62.300 -0.150 0.000 0.967 227 V CB 0.454 32.194 31.823 -0.138 0.000 1.036 227 V HN 0.870 nan 8.190 nan 0.000 0.481 228 Q N 3.469 123.167 119.800 -0.170 0.000 2.299 228 Q HA 0.236 4.576 4.340 -0.000 0.000 0.246 228 Q C 0.599 176.520 176.000 -0.132 0.000 0.935 228 Q CA -0.589 55.139 55.803 -0.125 0.000 0.887 228 Q CB 0.886 29.551 28.738 -0.122 0.000 1.223 228 Q HN 0.570 nan 8.270 nan 0.000 0.439 229 N N 0.801 119.440 118.700 -0.103 0.000 2.223 229 N HA -0.146 4.594 4.740 -0.000 0.000 0.185 229 N C 1.688 177.125 175.510 -0.122 0.000 1.016 229 N CA 1.324 54.305 53.050 -0.115 0.000 0.863 229 N CB -0.264 38.144 38.487 -0.132 0.000 0.983 229 N HN 0.523 nan 8.380 nan 0.000 0.429 230 V N 0.038 119.884 119.914 -0.114 0.000 2.358 230 V HA -0.080 4.040 4.120 -0.000 0.000 0.246 230 V C 1.382 177.412 176.094 -0.106 0.000 1.047 230 V CA 1.995 64.232 62.300 -0.105 0.000 1.035 230 V CB -0.540 31.218 31.823 -0.109 0.000 0.658 230 V HN 0.334 nan 8.190 nan 0.000 0.452 231 N N 0.135 118.755 118.700 -0.132 0.000 2.143 231 N HA 0.324 5.064 4.740 -0.000 0.000 0.222 231 N C 0.807 176.197 175.510 -0.199 0.000 1.264 231 N CA 0.417 53.381 53.050 -0.143 0.000 0.897 231 N CB 0.709 39.115 38.487 -0.134 0.000 1.092 231 N HN 1.169 nan 8.380 nan 0.000 0.516 232 A N -0.137 122.545 122.820 -0.230 0.000 2.822 232 A HA -0.242 4.078 4.320 -0.000 0.000 0.287 232 A C -0.411 176.838 177.584 -0.559 0.000 1.479 232 A CA 1.160 53.022 52.037 -0.291 0.000 0.779 232 A CB -2.443 16.446 19.000 -0.186 0.000 1.022 232 A HN 0.618 nan 8.150 nan 0.000 0.532 233 Q N -1.293 118.102 119.800 -0.675 0.000 2.421 233 Q HA 0.557 4.897 4.340 -0.000 0.000 0.280 233 Q C 0.408 175.801 176.000 -1.011 0.000 1.085 233 Q CA -0.467 54.589 55.803 -1.245 0.000 0.807 233 Q CB 1.871 30.168 28.738 -0.735 0.000 1.405 233 Q HN 1.048 nan 8.270 nan 0.000 0.419 234 G N 1.486 109.441 108.800 -1.409 0.000 2.340 234 G HA2 0.243 4.203 3.960 -0.000 0.000 0.245 234 G HA3 0.243 4.203 3.960 -0.000 0.000 0.245 234 G C -0.447 174.351 174.900 -0.169 0.000 1.294 234 G CA -0.003 44.827 45.100 -0.450 0.000 0.896 234 G HN 0.348 nan 8.290 nan 0.000 0.522 235 E N 0.749 120.905 120.200 -0.073 0.000 2.317 235 E HA 0.380 4.730 4.350 -0.000 0.000 0.270 235 E C 0.497 177.097 176.600 0.001 0.000 0.885 235 E CA -0.632 55.745 56.400 -0.039 0.000 0.760 235 E CB 1.912 31.573 29.700 -0.065 0.000 1.227 235 E HN 0.558 nan 8.360 nan 0.000 0.434 236 T N -2.732 111.826 114.554 0.007 0.000 2.969 236 T HA 0.082 4.432 4.350 -0.000 0.000 0.258 236 T C 0.355 175.055 174.700 0.000 0.000 0.962 236 T CA -0.263 61.837 62.100 -0.001 0.000 0.903 236 T CB 0.167 69.042 68.868 0.011 0.000 1.177 236 T HN 0.228 nan 8.240 nan 0.000 0.511 237 D N 2.532 122.934 120.400 0.003 0.000 2.425 237 D HA 0.159 4.799 4.640 -0.000 0.000 0.247 237 D C 1.533 177.843 176.300 0.017 0.000 1.147 237 D CA -0.071 53.933 54.000 0.006 0.000 0.879 237 D CB 1.194 41.992 40.800 -0.003 0.000 1.179 237 D HN 0.445 nan 8.370 nan 0.000 0.456 238 K N 2.921 123.343 120.400 0.036 0.000 2.057 238 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 238 K C 1.015 177.622 176.600 0.013 0.000 1.049 238 K CA 0.947 57.282 56.287 0.081 0.000 0.931 238 K CB 0.029 32.599 32.500 0.117 0.000 0.714 238 K HN 0.334 nan 8.250 nan 0.000 0.440 239 E N 1.019 121.199 120.200 -0.034 0.000 2.158 239 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 239 E C 2.255 178.795 176.600 -0.100 0.000 0.982 239 E CA 0.746 57.089 56.400 -0.095 0.000 0.823 239 E CB -0.038 29.622 29.700 -0.068 0.000 0.766 239 E HN 0.205 nan 8.360 nan 0.000 0.468 240 V N 1.454 121.332 119.914 -0.061 0.000 2.379 240 V HA -0.195 3.924 4.120 -0.000 0.000 0.245 240 V C 2.404 178.456 176.094 -0.069 0.000 1.044 240 V CA 1.193 63.457 62.300 -0.060 0.000 1.036 240 V CB -0.380 31.418 31.823 -0.041 0.000 0.664 240 V HN 0.175 nan 8.190 nan 0.000 0.453 241 I N 0.005 120.550 120.570 -0.042 0.000 2.179 241 I HA -0.278 3.891 4.170 -0.000 0.000 0.242 241 I C 2.597 178.673 176.117 -0.068 0.000 1.088 241 I CA 1.898 63.190 61.300 -0.013 0.000 1.357 241 I CB -0.384 37.656 38.000 0.067 0.000 1.051 241 I HN 0.280 nan 8.210 nan 0.000 0.409 242 K N 0.491 120.750 120.400 -0.234 0.000 2.026 242 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 242 K C 2.351 178.721 176.600 -0.383 0.000 1.048 242 K CA 1.892 57.760 56.287 -0.699 0.000 0.929 242 K CB -0.147 31.667 32.500 -1.144 0.000 0.713 242 K HN 0.128 nan 8.250 nan 0.000 0.439 243 S N 0.691 116.248 115.700 -0.240 0.000 2.382 243 S HA -0.099 4.371 4.470 -0.000 0.000 0.228 243 S C 1.604 176.155 174.600 -0.082 0.000 1.027 243 S CA 1.332 59.450 58.200 -0.135 0.000 0.991 243 S CB -0.315 62.828 63.200 -0.096 0.000 0.823 243 S HN 0.388 nan 8.310 nan 0.000 0.469 244 N N 0.727 119.376 118.700 -0.085 0.000 2.396 244 N HA 0.061 4.801 4.740 -0.000 0.000 0.180 244 N C 1.394 176.876 175.510 -0.047 0.000 1.028 244 N CA 0.725 53.731 53.050 -0.072 0.000 0.893 244 N CB -0.277 38.164 38.487 -0.076 0.000 0.967 244 N HN 0.395 nan 8.380 nan 0.000 0.440 245 M N -0.185 119.412 119.600 -0.004 0.000 2.254 245 M HA 0.030 4.510 4.480 -0.000 0.000 0.265 245 M C 1.978 178.403 176.300 0.208 0.000 1.066 245 M CA 0.548 55.920 55.300 0.120 0.000 1.123 245 M CB -0.881 31.894 32.600 0.290 0.000 1.388 245 M HN -0.126 nan 8.290 nan 0.000 0.425 246 V N 0.398 120.410 119.914 0.165 0.000 2.358 246 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 246 V C 2.260 178.349 176.094 -0.008 0.000 1.047 246 V CA 1.478 63.912 62.300 0.223 0.000 1.035 246 V CB -0.743 31.196 31.823 0.195 0.000 0.658 246 V HN 0.450 nan 8.190 nan 0.000 0.452 247 K N -0.113 120.198 120.400 -0.149 0.000 2.209 247 K HA -0.224 4.096 4.320 -0.000 0.000 0.204 247 K C 2.239 178.467 176.600 -0.619 0.000 1.048 247 K CA 1.222 57.166 56.287 -0.573 0.000 0.940 247 K CB -0.207 32.123 32.500 -0.283 0.000 0.729 247 K HN 0.466 nan 8.250 nan 0.000 0.451 248 Q N 1.221 120.875 119.800 -0.244 0.000 2.181 248 Q HA -0.167 4.173 4.340 -0.000 0.000 0.205 248 Q C 2.008 177.969 176.000 -0.065 0.000 0.980 248 Q CA 1.117 56.864 55.803 -0.095 0.000 0.862 248 Q CB -0.068 28.675 28.738 0.010 0.000 0.905 248 Q HN 0.367 nan 8.270 nan 0.000 0.429 249 L N -0.204 120.912 121.223 -0.180 0.000 2.079 249 L HA -0.191 4.148 4.340 -0.000 0.000 0.210 249 L C 1.684 178.502 176.870 -0.085 0.000 1.081 249 L CA 1.542 56.273 54.840 -0.181 0.000 0.752 249 L CB -0.428 41.582 42.059 -0.081 0.000 0.896 249 L HN 0.423 nan 8.230 nan 0.000 0.433 250 Y N -3.477 116.843 120.300 0.034 0.000 2.612 250 Y HA 0.508 5.058 4.550 -0.000 0.000 0.250 250 Y C 0.406 176.367 175.900 0.101 0.000 1.175 250 Y CA -0.857 57.279 58.100 0.059 0.000 1.205 250 Y CB -0.213 38.279 38.460 0.054 0.000 1.201 250 Y HN -0.146 nan 8.280 nan 0.000 0.532 251 S N 2.222 117.934 115.700 0.021 0.000 2.568 251 S HA 0.537 5.007 4.470 -0.000 0.000 0.302 251 S C -2.805 171.868 174.600 0.122 0.000 1.082 251 S CA -1.539 56.693 58.200 0.053 0.000 1.009 251 S CB 1.667 64.813 63.200 -0.090 0.000 1.069 251 S HN -0.045 nan 8.310 nan 0.000 0.500 252 P HA 0.144 nan 4.420 nan 0.000 0.271 252 P C -0.876 176.368 177.300 -0.092 0.000 1.218 252 P CA -0.353 62.766 63.100 0.031 0.000 0.780 252 P CB 0.276 32.014 31.700 0.065 0.000 0.901 253 V N 4.540 124.317 119.914 -0.228 0.000 2.405 253 V HA 0.013 4.133 4.120 -0.000 0.000 0.264 253 V C 1.139 177.150 176.094 -0.139 0.000 1.048 253 V CA 0.191 62.312 62.300 -0.298 0.000 0.966 253 V CB -0.155 31.314 31.823 -0.590 0.000 1.015 253 V HN 0.433 nan 8.190 nan 0.000 0.477 254 Q N 4.299 124.035 119.800 -0.107 0.000 3.254 254 Q HA 0.114 4.454 4.340 -0.000 0.000 0.315 254 Q C 0.902 176.879 176.000 -0.037 0.000 1.405 254 Q CA -0.019 55.739 55.803 -0.074 0.000 0.966 254 Q CB 0.002 28.676 28.738 -0.107 0.000 1.706 254 Q HN 0.850 nan 8.270 nan 0.000 0.525 255 F N 0.559 120.441 119.950 -0.112 0.000 2.186 255 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 255 F C 1.648 177.423 175.800 -0.041 0.000 1.090 255 F CA 1.052 59.016 58.000 -0.061 0.000 1.307 255 F CB 0.242 39.257 39.000 0.024 0.000 1.019 255 F HN 0.259 nan 8.300 nan 0.000 0.489 256 I N 0.394 120.973 120.570 0.015 0.000 2.179 256 I HA -0.365 3.804 4.170 -0.000 0.000 0.242 256 I C 1.879 177.912 176.117 -0.139 0.000 1.088 256 I CA 2.023 63.281 61.300 -0.069 0.000 1.357 256 I CB -0.696 37.298 38.000 -0.010 0.000 1.051 256 I HN 0.200 nan 8.210 nan 0.000 0.409 257 N N -0.085 118.545 118.700 -0.117 0.000 2.244 257 N HA -0.122 4.618 4.740 -0.000 0.000 0.183 257 N C 1.914 177.378 175.510 -0.077 0.000 1.016 257 N CA 1.095 54.093 53.050 -0.087 0.000 0.866 257 N CB 0.044 38.475 38.487 -0.092 0.000 0.980 257 N HN 0.197 nan 8.380 nan 0.000 0.430 258 S N 0.054 115.657 115.700 -0.161 0.000 2.368 258 S HA -0.092 4.378 4.470 -0.000 0.000 0.224 258 S C 2.016 176.533 174.600 -0.138 0.000 1.029 258 S CA 1.138 59.241 58.200 -0.161 0.000 0.988 258 S CB -0.345 62.714 63.200 -0.235 0.000 0.838 258 S HN 0.363 nan 8.310 nan 0.000 0.462 259 T N 2.366 116.709 114.554 -0.351 0.000 2.684 259 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 259 T C 1.708 176.380 174.700 -0.046 0.000 1.036 259 T CA 1.297 63.213 62.100 -0.306 0.000 1.148 259 T CB -0.334 68.211 68.868 -0.539 0.000 0.863 259 T HN 0.499 nan 8.240 nan 0.000 0.436 260 E N -0.432 119.740 120.200 -0.046 0.000 2.110 260 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 260 E C 1.896 178.533 176.600 0.061 0.000 0.988 260 E CA 0.902 57.308 56.400 0.010 0.000 0.804 260 E CB -0.171 29.526 29.700 -0.005 0.000 0.745 260 E HN 0.622 nan 8.360 nan 0.000 0.458 261 W N 1.220 122.452 121.300 -0.112 0.000 2.388 261 W HA -0.106 4.554 4.660 -0.000 0.000 0.294 261 W C 1.708 178.126 176.519 -0.169 0.000 1.212 261 W CA 1.047 58.317 57.345 -0.126 0.000 1.271 261 W CB -0.027 29.352 29.460 -0.134 0.000 1.126 261 W HN -0.035 nan 8.180 nan 0.000 0.535 262 L N -0.037 121.274 121.223 0.145 0.000 2.109 262 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 262 L C 2.321 179.101 176.870 -0.149 0.000 1.086 262 L CA 1.097 55.889 54.840 -0.080 0.000 0.760 262 L CB -0.628 41.519 42.059 0.147 0.000 0.910 262 L HN -0.017 nan 8.230 nan 0.000 0.437 263 I N -0.219 120.364 120.570 0.021 0.000 2.315 263 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 263 I C 1.677 177.737 176.117 -0.095 0.000 1.117 263 I CA 1.035 62.345 61.300 0.017 0.000 1.404 263 I CB -0.330 37.726 38.000 0.094 0.000 1.071 263 I HN 0.238 nan 8.210 nan 0.000 0.419 264 D N 0.400 120.699 120.400 -0.170 0.000 2.350 264 D HA -0.121 4.519 4.640 -0.000 0.000 0.216 264 D C 1.853 177.959 176.300 -0.322 0.000 0.968 264 D CA 0.760 54.625 54.000 -0.226 0.000 0.894 264 D CB -0.084 40.563 40.800 -0.255 0.000 0.909 264 D HN 0.316 nan 8.370 nan 0.000 0.520 265 Q N -0.716 118.821 119.800 -0.439 0.000 2.360 265 Q HA 0.265 4.605 4.340 -0.000 0.000 0.202 265 Q C 1.332 177.315 176.000 -0.030 0.000 0.915 265 Q CA 0.380 55.959 55.803 -0.372 0.000 0.943 265 Q CB 0.688 29.016 28.738 -0.683 0.000 1.064 265 Q HN 0.281 nan 8.270 nan 0.000 0.511 266 G N -0.063 108.721 108.800 -0.028 0.000 2.144 266 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 266 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 266 G C 0.055 174.994 174.900 0.066 0.000 0.988 266 G CA 0.051 45.184 45.100 0.056 0.000 0.659 266 G HN 0.199 nan 8.290 nan 0.000 0.522 267 V N 2.109 122.027 119.914 0.006 0.000 2.485 267 V HA 0.374 4.494 4.120 -0.000 0.000 0.287 267 V C 1.000 177.005 176.094 -0.148 0.000 1.022 267 V CA 1.106 63.337 62.300 -0.115 0.000 1.067 267 V CB 1.171 32.780 31.823 -0.356 0.000 0.967 267 V HN 0.551 nan 8.190 nan 0.000 0.479 268 D N 2.076 122.412 120.400 -0.107 0.000 2.513 268 D HA 0.103 4.743 4.640 -0.000 0.000 0.222 268 D C 0.204 176.535 176.300 0.051 0.000 1.210 268 D CA -0.090 53.900 54.000 -0.017 0.000 0.825 268 D CB -0.040 40.758 40.800 -0.002 0.000 1.037 268 D HN 0.676 nan 8.370 nan 0.000 0.506 269 H N -0.611 118.333 119.070 -0.210 0.000 3.017 269 H HA 0.380 4.936 4.556 -0.000 0.000 0.340 269 H C -1.663 173.502 175.328 -0.271 0.000 1.014 269 H CA -0.824 55.166 56.048 -0.096 0.000 1.341 269 H CB 0.850 30.595 29.762 -0.028 0.000 1.739 269 H HN -0.205 nan 8.280 nan 0.000 0.506 270 F N 5.427 125.445 119.950 0.114 0.000 2.458 270 F HA 0.429 4.956 4.527 -0.000 0.000 0.336 270 F C -0.066 175.645 175.800 -0.149 0.000 1.114 270 F CA -0.702 57.270 58.000 -0.046 0.000 0.987 270 F CB 1.567 40.581 39.000 0.023 0.000 1.130 270 F HN 0.335 nan 8.300 nan 0.000 0.458 271 I N 2.646 123.141 120.570 -0.125 0.000 2.382 271 I HA 0.224 4.393 4.170 -0.000 0.000 0.285 271 I C -0.387 175.606 176.117 -0.206 0.000 1.007 271 I CA -0.535 60.628 61.300 -0.229 0.000 1.142 271 I CB 1.563 39.294 38.000 -0.449 0.000 1.289 271 I HN 0.606 nan 8.210 nan 0.000 0.453 272 E N 7.364 127.490 120.200 -0.122 0.000 2.259 272 E HA 0.499 4.849 4.350 -0.000 0.000 0.281 272 E C -1.095 175.399 176.600 -0.176 0.000 1.027 272 E CA -0.417 55.895 56.400 -0.147 0.000 0.838 272 E CB 1.133 30.801 29.700 -0.053 0.000 1.066 272 E HN 0.503 nan 8.360 nan 0.000 0.401 273 I N 4.469 124.910 120.570 -0.215 0.000 2.468 273 I HA 0.571 4.741 4.170 -0.000 0.000 0.284 273 I C 0.163 176.287 176.117 0.011 0.000 1.038 273 I CA -0.398 60.835 61.300 -0.111 0.000 1.083 273 I CB 1.669 39.620 38.000 -0.082 0.000 1.223 273 I HN 0.746 nan 8.210 nan 0.000 0.443 274 G N 6.950 115.679 108.800 -0.119 0.000 2.359 274 G HA2 0.162 4.122 3.960 -0.000 0.000 0.293 274 G HA3 0.162 4.122 3.960 -0.000 0.000 0.293 274 G C -3.444 171.304 174.900 -0.253 0.000 1.300 274 G CA -0.766 44.196 45.100 -0.231 0.000 0.888 274 G HN 0.260 nan 8.290 nan 0.000 0.541 275 P HA 0.518 nan 4.420 nan 0.000 0.278 275 P C 0.801 178.116 177.300 0.024 0.000 1.238 275 P CA 1.442 64.561 63.100 0.032 0.000 0.794 275 P CB 1.213 33.035 31.700 0.203 0.000 0.955 276 G N 2.544 111.365 108.800 0.035 0.000 2.828 276 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.463 276 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.463 276 G C -0.413 174.485 174.900 -0.003 0.000 1.394 276 G CA -0.038 45.071 45.100 0.015 0.000 0.862 276 G HN 0.743 nan 8.290 nan 0.000 0.540 277 K N -0.560 119.834 120.400 -0.010 0.000 3.012 277 K HA 0.496 4.816 4.320 -0.000 0.000 0.207 277 K C 1.167 177.746 176.600 -0.035 0.000 1.130 277 K CA 0.017 56.295 56.287 -0.015 0.000 1.021 277 K CB 0.804 33.305 32.500 0.001 0.000 0.736 277 K HN 0.325 nan 8.250 nan 0.000 0.448 278 V N 1.009 120.887 119.914 -0.060 0.000 2.358 278 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 278 V C 2.107 178.118 176.094 -0.138 0.000 1.047 278 V CA 1.507 63.746 62.300 -0.102 0.000 1.035 278 V CB -0.472 31.265 31.823 -0.142 0.000 0.658 278 V HN 0.439 nan 8.190 nan 0.000 0.452 279 L N -0.264 120.876 121.223 -0.138 0.000 2.156 279 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 279 L C 2.591 179.447 176.870 -0.024 0.000 1.095 279 L CA 1.264 56.016 54.840 -0.147 0.000 0.770 279 L CB -0.660 41.361 42.059 -0.062 0.000 0.914 279 L HN 0.303 nan 8.230 nan 0.000 0.439 280 S N 0.413 116.104 115.700 -0.015 0.000 2.382 280 S HA -0.129 4.340 4.470 -0.000 0.000 0.228 280 S C 2.062 176.663 174.600 0.000 0.000 1.027 280 S CA 1.279 59.483 58.200 0.007 0.000 0.991 280 S CB -0.548 62.666 63.200 0.023 0.000 0.823 280 S HN 0.610 nan 8.310 nan 0.000 0.469 281 G N 1.595 110.385 108.800 -0.017 0.000 2.408 281 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.217 281 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.217 281 G C 1.322 176.218 174.900 -0.007 0.000 1.150 281 G CA 0.472 45.564 45.100 -0.014 0.000 0.776 281 G HN 0.427 nan 8.290 nan 0.000 0.542 282 L N 0.002 121.215 121.223 -0.015 0.000 2.056 282 L HA 0.046 4.386 4.340 -0.000 0.000 0.207 282 L C 2.834 179.759 176.870 0.091 0.000 1.078 282 L CA 0.655 55.516 54.840 0.035 0.000 0.749 282 L CB -0.369 41.689 42.059 -0.001 0.000 0.901 282 L HN 0.173 nan 8.230 nan 0.000 0.433 283 I N 0.035 120.649 120.570 0.074 0.000 2.286 283 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 283 I C 2.627 178.724 176.117 -0.035 0.000 1.115 283 I CA 0.947 62.217 61.300 -0.050 0.000 1.392 283 I CB -0.226 37.617 38.000 -0.260 0.000 1.065 283 I HN 0.186 nan 8.210 nan 0.000 0.418 284 K N 1.815 122.213 120.400 -0.004 0.000 2.103 284 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 284 K C 1.851 178.459 176.600 0.014 0.000 1.048 284 K CA 1.693 57.987 56.287 0.012 0.000 0.930 284 K CB -0.128 32.382 32.500 0.018 0.000 0.716 284 K HN 0.194 nan 8.250 nan 0.000 0.444 285 K N -0.475 119.935 120.400 0.017 0.000 2.296 285 K HA 0.080 4.399 4.320 -0.000 0.000 0.200 285 K C 1.927 178.540 176.600 0.021 0.000 1.048 285 K CA 0.996 57.296 56.287 0.021 0.000 0.966 285 K CB 0.033 32.549 32.500 0.027 0.000 0.754 285 K HN 0.145 nan 8.250 nan 0.000 0.466 286 I N 0.406 120.985 120.570 0.015 0.000 2.339 286 I HA -0.124 4.046 4.170 -0.000 0.000 0.245 286 I C 0.745 176.861 176.117 -0.001 0.000 1.096 286 I CA 0.540 61.841 61.300 0.002 0.000 1.408 286 I CB 0.219 38.203 38.000 -0.027 0.000 1.092 286 I HN 0.098 nan 8.210 nan 0.000 0.423 287 N N 0.464 119.163 118.700 -0.001 0.000 2.519 287 N HA 0.137 4.877 4.740 -0.000 0.000 0.291 287 N C 0.148 175.676 175.510 0.029 0.000 1.107 287 N CA -0.411 52.650 53.050 0.018 0.000 0.904 287 N CB 1.483 39.990 38.487 0.034 0.000 1.500 287 N HN 0.145 nan 8.380 nan 0.000 0.510 288 R N 1.453 121.970 120.500 0.028 0.000 2.313 288 R HA 0.204 4.544 4.340 -0.000 0.000 0.199 288 R C -0.491 175.831 176.300 0.037 0.000 0.958 288 R CA 0.530 56.648 56.100 0.030 0.000 1.047 288 R CB 0.273 30.586 30.300 0.022 0.000 0.955 288 R HN 0.216 nan 8.270 nan 0.000 0.481 289 D N 1.148 121.574 120.400 0.044 0.000 2.388 289 D HA 0.010 4.650 4.640 -0.000 0.000 0.208 289 D C 0.865 177.203 176.300 0.062 0.000 1.035 289 D CA 0.382 54.407 54.000 0.042 0.000 0.875 289 D CB 0.606 41.425 40.800 0.031 0.000 0.984 289 D HN 0.171 nan 8.370 nan 0.000 0.508 290 V N -0.205 119.773 119.914 0.106 0.000 2.924 290 V HA 0.212 4.332 4.120 -0.000 0.000 0.305 290 V C 0.405 176.595 176.094 0.161 0.000 1.073 290 V CA -0.914 61.483 62.300 0.162 0.000 1.098 290 V CB 1.151 33.169 31.823 0.325 0.000 1.000 290 V HN -0.165 nan 8.190 nan 0.000 0.484 291 K N 2.810 123.302 120.400 0.153 0.000 2.218 291 K HA 0.591 4.911 4.320 -0.000 0.000 0.276 291 K C -1.149 175.629 176.600 0.296 0.000 1.022 291 K CA -0.589 55.766 56.287 0.114 0.000 0.946 291 K CB 0.760 33.196 32.500 -0.107 0.000 1.000 291 K HN 0.801 nan 8.250 nan 0.000 0.468 292 L N 3.358 124.719 121.223 0.231 0.000 2.356 292 L HA 0.362 4.702 4.340 -0.000 0.000 0.277 292 L C -0.663 176.348 176.870 0.235 0.000 0.996 292 L CA -0.729 54.267 54.840 0.260 0.000 0.822 292 L CB 2.253 44.407 42.059 0.157 0.000 1.256 292 L HN 0.684 nan 8.230 nan 0.000 0.413 293 T N 0.964 115.676 114.554 0.264 0.000 2.829 293 T HA 0.404 4.753 4.350 -0.000 0.000 0.280 293 T C -0.472 174.278 174.700 0.084 0.000 0.999 293 T CA -0.497 61.727 62.100 0.206 0.000 0.983 293 T CB 1.857 70.919 68.868 0.323 0.000 0.968 293 T HN 0.494 nan 8.240 nan 0.000 0.446 294 S N 3.113 118.852 115.700 0.064 0.000 2.473 294 S HA 0.636 5.106 4.470 -0.000 0.000 0.307 294 S C -0.747 173.858 174.600 0.008 0.000 1.094 294 S CA -0.871 57.339 58.200 0.016 0.000 1.070 294 S CB 0.231 63.444 63.200 0.022 0.000 1.019 294 S HN 0.501 nan 8.310 nan 0.000 0.480 295 I N 5.202 125.749 120.570 -0.039 0.000 2.359 295 I HA 0.349 4.518 4.170 -0.000 0.000 0.284 295 I C 0.637 176.733 176.117 -0.036 0.000 1.018 295 I CA -0.013 61.266 61.300 -0.036 0.000 1.173 295 I CB 0.925 38.866 38.000 -0.099 0.000 1.326 295 I HN 0.847 nan 8.210 nan 0.000 0.462 296 Q N 2.728 122.530 119.800 0.004 0.000 2.422 296 Q HA 0.111 4.451 4.340 -0.000 0.000 0.255 296 Q C 0.563 176.616 176.000 0.088 0.000 0.864 296 Q CA 0.356 56.169 55.803 0.016 0.000 0.968 296 Q CB 1.228 29.991 28.738 0.041 0.000 1.130 296 Q HN 0.801 nan 8.270 nan 0.000 0.556 297 T N -2.620 111.984 114.554 0.083 0.000 2.888 297 T HA 0.311 4.661 4.350 -0.000 0.000 0.288 297 T C 0.613 175.365 174.700 0.087 0.000 1.063 297 T CA -0.773 61.386 62.100 0.099 0.000 1.010 297 T CB 1.412 70.323 68.868 0.072 0.000 1.214 297 T HN -0.015 nan 8.240 nan 0.000 0.533 298 L N 0.703 121.973 121.223 0.078 0.000 2.083 298 L HA 0.019 4.359 4.340 -0.000 0.000 0.209 298 L C 2.454 179.361 176.870 0.062 0.000 1.083 298 L CA 1.867 56.746 54.840 0.065 0.000 0.752 298 L CB -1.034 41.053 42.059 0.047 0.000 0.899 298 L HN 0.722 nan 8.230 nan 0.000 0.433 299 E N -0.168 120.065 120.200 0.056 0.000 2.110 299 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 299 E C 1.862 178.506 176.600 0.073 0.000 0.988 299 E CA 1.294 57.727 56.400 0.055 0.000 0.804 299 E CB -0.333 29.394 29.700 0.044 0.000 0.745 299 E HN 0.595 nan 8.360 nan 0.000 0.458 300 D N 0.397 120.845 120.400 0.079 0.000 2.117 300 D HA -0.098 4.542 4.640 -0.000 0.000 0.198 300 D C 2.166 178.547 176.300 0.135 0.000 0.982 300 D CA 0.583 54.643 54.000 0.100 0.000 0.828 300 D CB -0.203 40.644 40.800 0.079 0.000 0.967 300 D HN 0.003 nan 8.370 nan 0.000 0.464 301 V N 1.260 121.241 119.914 0.112 0.000 2.287 301 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 301 V C 2.350 178.543 176.094 0.165 0.000 1.053 301 V CA 1.697 64.077 62.300 0.135 0.000 1.027 301 V CB -0.367 31.513 31.823 0.095 0.000 0.646 301 V HN 0.180 nan 8.190 nan 0.000 0.447 302 K N 0.078 120.547 120.400 0.114 0.000 2.057 302 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 302 K C 2.263 178.921 176.600 0.096 0.000 1.049 302 K CA 1.445 57.787 56.287 0.092 0.000 0.931 302 K CB -0.671 31.866 32.500 0.061 0.000 0.714 302 K HN 0.562 nan 8.250 nan 0.000 0.440 303 G N 1.091 109.956 108.800 0.108 0.000 2.418 303 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.217 303 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.217 303 G C 1.187 176.156 174.900 0.115 0.000 1.158 303 G CA 0.412 45.568 45.100 0.094 0.000 0.771 303 G HN 0.431 nan 8.290 nan 0.000 0.545 304 W N 1.839 123.153 121.300 0.024 0.000 2.355 304 W HA 0.012 4.672 4.660 -0.000 0.000 0.309 304 W C 0.811 177.341 176.519 0.019 0.000 1.206 304 W CA 0.813 58.173 57.345 0.025 0.000 1.284 304 W CB -0.393 29.082 29.460 0.025 0.000 1.145 304 W HN 0.153 nan 8.180 nan 0.000 0.502 305 N N 0.000 118.805 118.700 0.175 0.000 1.763 305 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 305 N CA 0.000 53.100 53.050 0.084 0.000 0.885 305 N CB 0.000 38.564 38.487 0.129 0.000 1.341 305 N HN 0.000 nan 8.380 nan 0.000 0.667