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 2hcr_1_A DATA FIRST_RESID 3 DATA SEQUENCE NIKIFSGSSH QDLSQKIADR LGLELGKVVT KKFSNQETCV EIGESVRGED DATA SEQUENCE VYIVQSGCGE INDNLMELLI MINACKIASA SRVTAVIPCF PYARQDKKDK DATA SEQUENCE SRAPISAKLV ANMLSVAGAD HIITMDLHAS QIQGFFDIPV DNLYAEPAVL DATA SEQUENCE KWIRENISEW RNCTIVSPDA GGAKRVTSIA DRLNVDFALI HKERXXXXXX DATA SEQUENCE DRMVLVGDVK DRVAILVDDM ADTCGTICHA ADKLLSAGAT RVYAILTHGI DATA SEQUENCE FSGPAISRIN NACFEAVVVT NTIPQEDKMK HCSKIQVIDI SMILAEAIRR DATA SEQUENCE THNGESVSYL F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.586 175.510 0.126 0.000 1.280 3 N CA 0.000 53.131 53.050 0.134 0.000 0.885 3 N CB 0.000 38.624 38.487 0.228 0.000 1.341 4 I N 1.521 122.077 120.570 -0.023 0.000 2.385 4 I HA 0.422 4.592 4.170 0.000 0.000 0.294 4 I C -1.039 175.073 176.117 -0.007 0.000 0.988 4 I CA -0.388 60.859 61.300 -0.090 0.000 1.265 4 I CB 0.631 38.352 38.000 -0.464 0.000 1.388 4 I HN -0.120 nan 8.210 nan 0.000 0.480 5 K N 8.528 128.990 120.400 0.104 0.000 2.507 5 K HA 0.514 4.834 4.320 0.000 0.000 0.251 5 K C -1.245 175.427 176.600 0.120 0.000 0.943 5 K CA -0.494 55.829 56.287 0.059 0.000 0.794 5 K CB 2.210 34.813 32.500 0.171 0.000 1.188 5 K HN 0.581 nan 8.250 nan 0.000 0.428 6 I N 3.742 124.264 120.570 -0.081 0.000 2.354 6 I HA 0.396 4.566 4.170 0.000 0.000 0.292 6 I C -0.443 175.543 176.117 -0.220 0.000 0.989 6 I CA -0.759 60.530 61.300 -0.018 0.000 1.188 6 I CB 0.654 38.621 38.000 -0.055 0.000 1.342 6 I HN 0.305 nan 8.210 nan 0.000 0.457 7 F N 3.343 123.322 119.950 0.048 0.000 2.538 7 F HA 0.503 5.030 4.527 0.000 0.000 0.325 7 F C 0.520 176.335 175.800 0.024 0.000 1.066 7 F CA -0.557 57.459 58.000 0.026 0.000 0.946 7 F CB 2.083 41.098 39.000 0.025 0.000 1.199 7 F HN 0.309 nan 8.300 nan 0.000 0.473 8 S N 0.413 116.225 115.700 0.187 0.000 2.532 8 S HA 0.738 5.208 4.470 0.000 0.000 0.301 8 S C -0.278 174.392 174.600 0.116 0.000 1.083 8 S CA -0.631 57.635 58.200 0.110 0.000 1.025 8 S CB 1.260 64.474 63.200 0.023 0.000 1.056 8 S HN 0.904 nan 8.310 nan 0.000 0.494 9 G N 2.470 111.335 108.800 0.109 0.000 2.355 9 G HA2 0.454 4.414 3.960 0.000 0.000 0.276 9 G HA3 0.454 4.414 3.960 0.000 0.000 0.276 9 G C 0.530 175.481 174.900 0.086 0.000 1.198 9 G CA 0.327 45.480 45.100 0.089 0.000 0.876 9 G HN 1.881 nan 8.290 nan 0.000 0.478 10 S N 1.844 117.576 115.700 0.053 0.000 3.366 10 S HA -0.360 4.110 4.470 0.000 0.000 0.625 10 S C 1.859 176.484 174.600 0.042 0.000 2.797 10 S CA 1.429 59.651 58.200 0.038 0.000 3.953 10 S CB -1.467 61.751 63.200 0.031 0.000 0.301 10 S HN 1.506 nan 8.310 nan 0.000 1.237 11 S N 0.723 116.451 115.700 0.047 0.000 2.414 11 S HA -0.037 4.433 4.470 0.000 0.000 0.227 11 S C 1.064 175.697 174.600 0.054 0.000 1.022 11 S CA 0.955 59.178 58.200 0.038 0.000 0.958 11 S CB -0.869 62.350 63.200 0.033 0.000 0.797 11 S HN 0.921 nan 8.310 nan 0.000 0.493 12 H N 1.668 120.740 119.070 0.004 0.000 2.955 12 H HA 0.197 4.754 4.556 0.000 0.000 0.290 12 H C 0.342 175.675 175.328 0.009 0.000 1.047 12 H CA 0.561 56.613 56.048 0.006 0.000 1.484 12 H CB 0.411 30.177 29.762 0.006 0.000 1.501 12 H HN 0.404 nan 8.280 nan 0.000 0.521 13 Q N 3.379 122.891 119.800 -0.480 0.000 2.140 13 Q HA -0.020 4.320 4.340 0.000 0.000 0.227 13 Q C 0.825 176.571 176.000 -0.424 0.000 0.798 13 Q CA -0.064 55.490 55.803 -0.414 0.000 0.987 13 Q CB 0.656 29.289 28.738 -0.174 0.000 1.161 13 Q HN 0.752 nan 8.270 nan 0.000 0.480 14 D N 1.347 121.465 120.400 -0.471 0.000 2.087 14 D HA -0.163 4.477 4.640 0.000 0.000 0.192 14 D C 1.780 178.009 176.300 -0.117 0.000 0.993 14 D CA 1.058 54.947 54.000 -0.184 0.000 0.828 14 D CB 0.150 40.931 40.800 -0.032 0.000 0.968 14 D HN 0.128 nan 8.370 nan 0.000 0.448 15 L N 0.015 121.200 121.223 -0.062 0.000 2.017 15 L HA -0.177 4.163 4.340 0.000 0.000 0.208 15 L C 2.304 179.165 176.870 -0.015 0.000 1.073 15 L CA 1.298 56.170 54.840 0.054 0.000 0.745 15 L CB -0.354 41.843 42.059 0.230 0.000 0.894 15 L HN 0.094 nan 8.230 nan 0.000 0.432 16 S N -0.644 115.008 115.700 -0.079 0.000 2.383 16 S HA -0.275 4.195 4.470 0.000 0.000 0.229 16 S C 1.714 176.270 174.600 -0.074 0.000 1.030 16 S CA 1.477 59.641 58.200 -0.061 0.000 1.002 16 S CB -0.178 62.976 63.200 -0.077 0.000 0.829 16 S HN 0.404 nan 8.310 nan 0.000 0.467 17 Q N 1.511 121.253 119.800 -0.096 0.000 2.046 17 Q HA 0.014 4.354 4.340 0.000 0.000 0.200 17 Q C 1.907 177.874 176.000 -0.056 0.000 0.975 17 Q CA 1.598 57.354 55.803 -0.077 0.000 0.836 17 Q CB -0.209 28.482 28.738 -0.079 0.000 0.896 17 Q HN 0.426 nan 8.270 nan 0.000 0.428 18 K N -0.264 120.109 120.400 -0.044 0.000 2.063 18 K HA -0.139 4.181 4.320 0.000 0.000 0.208 18 K C 2.114 178.696 176.600 -0.031 0.000 1.048 18 K CA 1.583 57.853 56.287 -0.027 0.000 0.928 18 K CB -0.275 32.219 32.500 -0.010 0.000 0.713 18 K HN 0.251 nan 8.250 nan 0.000 0.442 19 I N 0.902 121.453 120.570 -0.032 0.000 2.179 19 I HA -0.294 3.876 4.170 0.000 0.000 0.242 19 I C 2.503 178.582 176.117 -0.063 0.000 1.088 19 I CA 1.261 62.535 61.300 -0.042 0.000 1.357 19 I CB -0.363 37.616 38.000 -0.035 0.000 1.051 19 I HN 0.162 nan 8.210 nan 0.000 0.409 20 A N 0.319 123.098 122.820 -0.069 0.000 1.933 20 A HA -0.239 4.081 4.320 0.000 0.000 0.218 20 A C 1.918 179.459 177.584 -0.072 0.000 1.175 20 A CA 2.056 54.044 52.037 -0.083 0.000 0.628 20 A CB -0.602 18.343 19.000 -0.091 0.000 0.814 20 A HN 0.358 nan 8.150 nan 0.000 0.444 21 D N -0.241 120.125 120.400 -0.057 0.000 2.092 21 D HA -0.139 4.501 4.640 0.000 0.000 0.193 21 D C 2.097 178.371 176.300 -0.043 0.000 0.994 21 D CA 1.264 55.236 54.000 -0.046 0.000 0.828 21 D CB -0.393 40.386 40.800 -0.036 0.000 0.963 21 D HN 0.447 nan 8.370 nan 0.000 0.450 22 R N -0.093 120.381 120.500 -0.042 0.000 2.241 22 R HA 0.025 4.365 4.340 0.000 0.000 0.224 22 R C 1.735 178.006 176.300 -0.047 0.000 1.101 22 R CA 0.475 56.553 56.100 -0.037 0.000 0.995 22 R CB -0.041 30.240 30.300 -0.031 0.000 0.870 22 R HN 0.249 nan 8.270 nan 0.000 0.463 23 L N -0.849 120.336 121.223 -0.064 0.000 2.693 23 L HA 0.275 4.615 4.340 0.000 0.000 0.235 23 L C 0.841 177.669 176.870 -0.071 0.000 1.127 23 L CA 0.024 54.817 54.840 -0.078 0.000 0.914 23 L CB 0.691 42.681 42.059 -0.116 0.000 1.193 23 L HN 0.312 nan 8.230 nan 0.000 0.502 24 G N 1.240 110.004 108.800 -0.060 0.000 2.198 24 G HA2 -0.257 3.703 3.960 0.000 0.000 0.257 24 G HA3 -0.257 3.703 3.960 0.000 0.000 0.257 24 G C -0.189 174.674 174.900 -0.062 0.000 1.042 24 G CA 0.122 45.190 45.100 -0.053 0.000 0.791 24 G HN 0.243 nan 8.290 nan 0.000 0.502 25 L N -0.984 120.194 121.223 -0.075 0.000 2.354 25 L HA 0.641 4.981 4.340 0.000 0.000 0.264 25 L C 0.294 177.110 176.870 -0.091 0.000 1.008 25 L CA -1.155 53.632 54.840 -0.088 0.000 0.819 25 L CB 1.839 43.831 42.059 -0.112 0.000 1.339 25 L HN 0.140 nan 8.230 nan 0.000 0.420 26 E N 1.432 121.573 120.200 -0.099 0.000 2.277 26 E HA 0.416 4.766 4.350 0.000 0.000 0.274 26 E C -0.942 175.564 176.600 -0.156 0.000 1.022 26 E CA -0.737 55.598 56.400 -0.107 0.000 0.853 26 E CB 1.711 31.356 29.700 -0.091 0.000 1.086 26 E HN 0.337 nan 8.360 nan 0.000 0.397 27 L N 2.093 123.221 121.223 -0.158 0.000 2.490 27 L HA 0.061 4.401 4.340 0.000 0.000 0.274 27 L C 1.077 177.752 176.870 -0.325 0.000 1.201 27 L CA -0.046 54.660 54.840 -0.223 0.000 0.869 27 L CB 0.071 42.040 42.059 -0.149 0.000 1.123 27 L HN 0.648 nan 8.230 nan 0.000 0.484 28 G N 2.899 111.300 108.800 -0.664 0.000 2.484 28 G HA2 0.091 4.051 3.960 0.000 0.000 0.235 28 G HA3 0.091 4.051 3.960 0.000 0.000 0.235 28 G C -0.281 174.413 174.900 -0.343 0.000 1.282 28 G CA -0.641 43.922 45.100 -0.896 0.000 0.857 28 G HN 0.717 nan 8.290 nan 0.000 0.571 29 K N 0.133 120.503 120.400 -0.050 0.000 2.339 29 K HA 0.529 4.850 4.320 0.000 0.000 0.286 29 K C -0.795 175.958 176.600 0.255 0.000 1.050 29 K CA -0.736 55.604 56.287 0.088 0.000 0.956 29 K CB 1.901 34.431 32.500 0.050 0.000 0.990 29 K HN 0.265 nan 8.250 nan 0.000 0.475 30 V N 3.029 123.062 119.914 0.198 0.000 2.932 30 V HA 0.240 4.360 4.120 0.000 0.000 0.307 30 V C -1.428 174.711 176.094 0.074 0.000 1.147 30 V CA -0.883 61.518 62.300 0.169 0.000 0.951 30 V CB 2.415 34.385 31.823 0.245 0.000 1.031 30 V HN 0.612 nan 8.190 nan 0.000 0.426 31 V N 5.479 125.411 119.914 0.030 0.000 2.348 31 V HA 0.486 4.606 4.120 0.000 0.000 0.270 31 V C 0.328 176.402 176.094 -0.033 0.000 1.037 31 V CA 0.050 62.346 62.300 -0.007 0.000 0.872 31 V CB 1.307 33.115 31.823 -0.024 0.000 1.002 31 V HN 1.008 nan 8.190 nan 0.000 0.464 32 T N 2.510 117.046 114.554 -0.031 0.000 2.893 32 T HA 0.676 5.026 4.350 0.000 0.000 0.324 32 T C -0.489 174.170 174.700 -0.069 0.000 1.082 32 T CA -0.802 61.270 62.100 -0.046 0.000 0.983 32 T CB 1.109 69.972 68.868 -0.010 0.000 1.005 32 T HN 0.562 nan 8.240 nan 0.000 0.475 33 K N 1.608 121.932 120.400 -0.127 0.000 2.197 33 K HA 0.642 4.962 4.320 0.000 0.000 0.247 33 K C -0.698 175.790 176.600 -0.186 0.000 1.077 33 K CA -1.258 54.940 56.287 -0.147 0.000 0.882 33 K CB 1.808 34.202 32.500 -0.178 0.000 1.396 33 K HN 0.311 nan 8.250 nan 0.000 0.482 34 K N 1.020 121.318 120.400 -0.170 0.000 2.324 34 K HA 0.367 4.687 4.320 0.000 0.000 0.253 34 K C -0.742 175.765 176.600 -0.156 0.000 0.932 34 K CA -0.549 55.654 56.287 -0.139 0.000 0.799 34 K CB 1.221 33.702 32.500 -0.033 0.000 1.154 34 K HN 0.303 nan 8.250 nan 0.000 0.425 35 F N 0.379 120.330 119.950 0.002 0.000 2.472 35 F HA -0.101 4.426 4.527 0.000 0.000 0.312 35 F C 2.322 178.123 175.800 0.002 0.000 1.256 35 F CA 0.461 58.462 58.000 0.001 0.000 1.275 35 F CB 0.528 39.528 39.000 -0.000 0.000 1.228 35 F HN 0.604 nan 8.300 nan 0.000 0.567 36 S N 0.857 116.700 115.700 0.239 0.000 2.374 36 S HA -0.243 4.227 4.470 0.000 0.000 0.227 36 S C 1.700 176.356 174.600 0.094 0.000 1.037 36 S CA 1.856 60.128 58.200 0.120 0.000 1.024 36 S CB -0.571 62.683 63.200 0.089 0.000 0.861 36 S HN 0.730 nan 8.310 nan 0.000 0.456 37 N N 0.253 119.015 118.700 0.103 0.000 2.434 37 N HA -0.006 4.734 4.740 0.000 0.000 0.196 37 N C 0.109 175.662 175.510 0.073 0.000 1.183 37 N CA 0.545 53.634 53.050 0.064 0.000 0.849 37 N CB -0.240 38.266 38.487 0.031 0.000 0.992 37 N HN 0.505 nan 8.380 nan 0.000 0.460 38 Q N -1.677 118.180 119.800 0.095 0.000 2.376 38 Q HA -0.167 4.173 4.340 0.000 0.000 0.187 38 Q C -0.905 175.152 176.000 0.095 0.000 0.603 38 Q CA 0.778 56.626 55.803 0.074 0.000 1.346 38 Q CB -1.837 26.928 28.738 0.046 0.000 1.243 38 Q HN 0.665 nan 8.270 nan 0.000 0.930 39 E N 1.643 121.938 120.200 0.159 0.000 2.384 39 E HA 0.148 4.498 4.350 0.000 0.000 0.266 39 E C -0.267 176.466 176.600 0.223 0.000 1.012 39 E CA 0.260 56.781 56.400 0.202 0.000 0.901 39 E CB 0.560 30.405 29.700 0.242 0.000 0.967 39 E HN -0.002 nan 8.360 nan 0.000 0.435 40 T N 2.832 117.461 114.554 0.125 0.000 2.817 40 T HA 0.016 4.366 4.350 0.000 0.000 0.295 40 T C -0.211 174.495 174.700 0.011 0.000 0.958 40 T CA -0.253 61.867 62.100 0.034 0.000 1.157 40 T CB 0.106 68.986 68.868 0.020 0.000 0.898 40 T HN 0.433 nan 8.240 nan 0.000 0.536 41 C N 5.738 124.894 119.300 -0.239 0.000 2.295 41 C HA 0.743 5.203 4.460 0.000 0.000 0.331 41 C C -0.336 174.538 174.990 -0.194 0.000 1.280 41 C CA -0.303 58.468 59.018 -0.412 0.000 1.746 41 C CB -0.939 26.130 27.740 -1.118 0.000 2.328 41 C HN 0.722 nan 8.230 nan 0.000 0.521 42 V N 5.462 125.324 119.914 -0.086 0.000 2.709 42 V HA 0.593 4.713 4.120 0.000 0.000 0.308 42 V C -0.736 175.336 176.094 -0.037 0.000 1.062 42 V CA -0.340 61.924 62.300 -0.059 0.000 0.901 42 V CB 1.959 33.755 31.823 -0.044 0.000 1.003 42 V HN 0.870 nan 8.190 nan 0.000 0.425 43 E N 3.570 123.748 120.200 -0.037 0.000 2.281 43 E HA 0.484 4.834 4.350 0.000 0.000 0.266 43 E C -1.110 175.478 176.600 -0.019 0.000 0.893 43 E CA -0.533 55.855 56.400 -0.020 0.000 0.798 43 E CB 1.236 30.933 29.700 -0.005 0.000 1.245 43 E HN 0.491 nan 8.360 nan 0.000 0.410 44 I N 4.189 124.732 120.570 -0.045 0.000 2.494 44 I HA 0.137 4.307 4.170 0.000 0.000 0.289 44 I C 1.507 177.644 176.117 0.034 0.000 1.106 44 I CA 0.501 61.768 61.300 -0.055 0.000 1.369 44 I CB 0.417 38.323 38.000 -0.157 0.000 1.410 44 I HN 0.824 nan 8.210 nan 0.000 0.523 45 G N 6.250 115.114 108.800 0.107 0.000 2.920 45 G HA2 0.017 3.977 3.960 0.000 0.000 0.208 45 G HA3 0.017 3.977 3.960 0.000 0.000 0.208 45 G C 0.430 175.389 174.900 0.098 0.000 1.159 45 G CA 0.018 45.174 45.100 0.093 0.000 0.784 45 G HN 0.761 nan 8.290 nan 0.000 0.535 46 E N -1.539 118.741 120.200 0.134 0.000 2.433 46 E HA 0.489 4.839 4.350 0.000 0.000 0.278 46 E C -1.179 175.488 176.600 0.113 0.000 0.976 46 E CA -0.937 55.534 56.400 0.118 0.000 0.793 46 E CB 0.660 30.438 29.700 0.130 0.000 1.311 46 E HN -0.103 nan 8.360 nan 0.000 0.460 47 S N 0.097 115.847 115.700 0.083 0.000 2.537 47 S HA 0.089 4.559 4.470 0.000 0.000 0.286 47 S C 0.680 175.339 174.600 0.098 0.000 1.299 47 S CA 0.015 58.256 58.200 0.069 0.000 1.067 47 S CB 0.479 63.709 63.200 0.050 0.000 0.864 47 S HN 0.725 nan 8.310 nan 0.000 0.494 48 V N 3.346 123.306 119.914 0.077 0.000 3.380 48 V HA 0.453 4.573 4.120 0.000 0.000 0.307 48 V C 0.715 176.846 176.094 0.061 0.000 1.434 48 V CA -0.489 61.867 62.300 0.093 0.000 1.075 48 V CB -0.701 31.161 31.823 0.066 0.000 0.954 48 V HN 0.820 nan 8.190 nan 0.000 0.444 49 R N 1.810 122.338 120.500 0.046 0.000 2.473 49 R HA 0.347 4.687 4.340 0.000 0.000 0.315 49 R C 1.388 177.713 176.300 0.042 0.000 0.972 49 R CA 1.344 57.465 56.100 0.035 0.000 1.047 49 R CB -0.258 30.060 30.300 0.029 0.000 0.932 49 R HN 0.963 nan 8.270 nan 0.000 0.411 50 G N 2.924 111.748 108.800 0.039 0.000 2.148 50 G HA2 -0.292 3.668 3.960 0.000 0.000 0.254 50 G HA3 -0.292 3.668 3.960 0.000 0.000 0.254 50 G C -0.202 174.736 174.900 0.063 0.000 0.981 50 G CA 0.400 45.526 45.100 0.044 0.000 0.670 50 G HN 0.649 nan 8.290 nan 0.000 0.528 51 E N -0.081 120.163 120.200 0.074 0.000 2.222 51 E HA 0.433 4.783 4.350 0.000 0.000 0.272 51 E C -0.982 175.684 176.600 0.111 0.000 0.982 51 E CA -0.843 55.620 56.400 0.104 0.000 0.842 51 E CB 1.066 30.836 29.700 0.116 0.000 1.144 51 E HN 0.096 nan 8.360 nan 0.000 0.397 52 D N 1.812 122.313 120.400 0.168 0.000 2.393 52 D HA 0.161 4.801 4.640 0.000 0.000 0.232 52 D C -1.246 175.151 176.300 0.162 0.000 1.192 52 D CA -0.248 53.861 54.000 0.181 0.000 0.882 52 D CB 0.468 41.516 40.800 0.414 0.000 1.038 52 D HN -0.018 nan 8.370 nan 0.000 0.499 53 V N 4.771 124.688 119.914 0.004 0.000 2.481 53 V HA 0.314 4.434 4.120 0.000 0.000 0.286 53 V C -0.587 175.410 176.094 -0.162 0.000 1.042 53 V CA -0.589 61.756 62.300 0.075 0.000 0.928 53 V CB 0.947 32.821 31.823 0.085 0.000 0.986 53 V HN 0.358 nan 8.190 nan 0.000 0.462 54 Y N 4.536 124.918 120.300 0.137 0.000 2.326 54 Y HA 0.615 5.165 4.550 0.000 0.000 0.331 54 Y C 0.003 175.985 175.900 0.136 0.000 0.962 54 Y CA -0.708 57.449 58.100 0.095 0.000 1.167 54 Y CB 1.520 40.010 38.460 0.048 0.000 1.148 54 Y HN 0.446 nan 8.280 nan 0.000 0.463 55 I N 4.313 124.995 120.570 0.186 0.000 2.330 55 I HA 0.342 4.512 4.170 0.000 0.000 0.289 55 I C -0.708 175.491 176.117 0.135 0.000 1.001 55 I CA -0.885 60.515 61.300 0.167 0.000 1.193 55 I CB 1.148 39.198 38.000 0.084 0.000 1.345 55 I HN 0.248 nan 8.210 nan 0.000 0.461 56 V N 6.584 126.582 119.914 0.140 0.000 2.385 56 V HA 0.119 4.239 4.120 0.000 0.000 0.269 56 V C 0.489 176.649 176.094 0.110 0.000 1.043 56 V CA -0.627 61.742 62.300 0.115 0.000 0.906 56 V CB 1.187 33.075 31.823 0.108 0.000 0.995 56 V HN 0.754 nan 8.190 nan 0.000 0.467 57 Q N 3.939 123.788 119.800 0.082 0.000 2.304 57 Q HA 0.014 4.354 4.340 0.000 0.000 0.301 57 Q C 0.422 176.473 176.000 0.085 0.000 1.063 57 Q CA 0.454 56.290 55.803 0.056 0.000 0.947 57 Q CB 0.771 29.515 28.738 0.010 0.000 1.201 57 Q HN 0.734 nan 8.270 nan 0.000 0.389 58 S N 1.619 117.365 115.700 0.077 0.000 2.606 58 S HA 0.394 4.864 4.470 0.000 0.000 0.257 58 S C 0.504 175.055 174.600 -0.082 0.000 1.327 58 S CA 0.277 58.552 58.200 0.125 0.000 0.984 58 S CB 0.258 63.509 63.200 0.085 0.000 0.941 58 S HN 0.767 nan 8.310 nan 0.000 0.576 59 G N 0.414 109.076 108.800 -0.230 0.000 4.637 59 G HA2 0.296 4.256 3.960 0.000 0.000 0.294 59 G HA3 0.296 4.256 3.960 0.000 0.000 0.294 59 G C -0.050 174.762 174.900 -0.147 0.000 1.215 59 G CA -0.252 44.567 45.100 -0.468 0.000 0.943 59 G HN 0.669 nan 8.290 nan 0.000 0.572 60 C N 0.760 120.028 119.300 -0.052 0.000 2.492 60 C HA 0.515 4.975 4.460 0.000 0.000 0.317 60 C C 2.129 177.103 174.990 -0.027 0.000 1.347 60 C CA 0.285 59.296 59.018 -0.011 0.000 1.759 60 C CB -1.257 26.494 27.740 0.018 0.000 2.127 60 C HN 0.831 nan 8.230 nan 0.000 0.579 61 G N 1.088 109.857 108.800 -0.052 0.000 2.934 61 G HA2 -0.275 3.685 3.960 0.000 0.000 0.231 61 G HA3 -0.275 3.685 3.960 0.000 0.000 0.231 61 G C 0.373 175.243 174.900 -0.049 0.000 1.235 61 G CA 0.487 45.557 45.100 -0.050 0.000 0.812 61 G HN 0.528 nan 8.290 nan 0.000 0.521 62 E N 1.372 121.552 120.200 -0.033 0.000 2.081 62 E HA 0.303 4.653 4.350 0.000 0.000 0.270 62 E C 1.616 178.199 176.600 -0.029 0.000 1.180 62 E CA 0.010 56.394 56.400 -0.027 0.000 0.926 62 E CB 0.368 30.061 29.700 -0.012 0.000 1.035 62 E HN 0.488 nan 8.360 nan 0.000 0.418 63 I N 4.896 125.439 120.570 -0.045 0.000 2.208 63 I HA -0.353 3.817 4.170 0.000 0.000 0.245 63 I C 1.420 177.547 176.117 0.016 0.000 1.097 63 I CA 1.220 62.491 61.300 -0.049 0.000 1.363 63 I CB 0.196 38.120 38.000 -0.125 0.000 1.051 63 I HN 0.360 nan 8.210 nan 0.000 0.413 64 N N 0.925 119.651 118.700 0.044 0.000 2.188 64 N HA -0.169 4.571 4.740 0.000 0.000 0.184 64 N C 1.430 176.957 175.510 0.029 0.000 1.018 64 N CA 1.497 54.585 53.050 0.064 0.000 0.858 64 N CB -0.537 37.992 38.487 0.070 0.000 0.989 64 N HN 0.425 nan 8.380 nan 0.000 0.426 65 D N 1.030 121.439 120.400 0.015 0.000 2.097 65 D HA -0.078 4.562 4.640 0.000 0.000 0.195 65 D C 1.506 177.807 176.300 0.002 0.000 0.989 65 D CA 0.812 54.817 54.000 0.008 0.000 0.827 65 D CB -0.368 40.435 40.800 0.004 0.000 0.966 65 D HN 0.191 nan 8.370 nan 0.000 0.456 66 N N 0.593 119.290 118.700 -0.004 0.000 2.120 66 N HA -0.116 4.624 4.740 0.000 0.000 0.188 66 N C 1.878 177.382 175.510 -0.011 0.000 1.024 66 N CA 0.306 53.350 53.050 -0.010 0.000 0.852 66 N CB -0.494 37.978 38.487 -0.026 0.000 1.003 66 N HN 0.147 nan 8.380 nan 0.000 0.424 67 L N 0.795 122.014 121.223 -0.008 0.000 1.994 67 L HA -0.038 4.302 4.340 0.000 0.000 0.208 67 L C 2.044 178.908 176.870 -0.010 0.000 1.071 67 L CA 1.574 56.406 54.840 -0.013 0.000 0.745 67 L CB -0.640 41.423 42.059 0.008 0.000 0.892 67 L HN 0.058 nan 8.230 nan 0.000 0.431 68 M N -0.568 119.030 119.600 -0.002 0.000 2.117 68 M HA -0.225 4.255 4.480 0.000 0.000 0.262 68 M C 2.261 178.560 176.300 -0.001 0.000 1.065 68 M CA 1.628 56.927 55.300 -0.001 0.000 1.114 68 M CB -1.191 31.413 32.600 0.006 0.000 1.361 68 M HN 0.463 nan 8.290 nan 0.000 0.408 69 E N 0.148 120.347 120.200 -0.002 0.000 2.058 69 E HA -0.242 4.108 4.350 0.000 0.000 0.194 69 E C 2.009 178.605 176.600 -0.006 0.000 0.997 69 E CA 1.197 57.594 56.400 -0.005 0.000 0.801 69 E CB -0.087 29.611 29.700 -0.003 0.000 0.746 69 E HN 0.279 nan 8.360 nan 0.000 0.450 70 L N 0.933 122.153 121.223 -0.004 0.000 2.012 70 L HA -0.181 4.159 4.340 0.000 0.000 0.210 70 L C 2.145 179.011 176.870 -0.007 0.000 1.073 70 L CA 1.619 56.458 54.840 -0.002 0.000 0.748 70 L CB -0.474 41.582 42.059 -0.004 0.000 0.891 70 L HN 0.204 nan 8.230 nan 0.000 0.431 71 L N -1.161 120.058 121.223 -0.006 0.000 2.093 71 L HA -0.199 4.141 4.340 0.000 0.000 0.208 71 L C 2.491 179.355 176.870 -0.010 0.000 1.085 71 L CA 1.293 56.131 54.840 -0.004 0.000 0.755 71 L CB -0.434 41.622 42.059 -0.005 0.000 0.904 71 L HN 0.262 nan 8.230 nan 0.000 0.435 72 I N -0.791 119.772 120.570 -0.012 0.000 2.252 72 I HA -0.288 3.882 4.170 0.000 0.000 0.245 72 I C 2.566 178.662 176.117 -0.035 0.000 1.102 72 I CA 1.284 62.576 61.300 -0.014 0.000 1.385 72 I CB -0.132 37.867 38.000 -0.003 0.000 1.064 72 I HN 0.233 nan 8.210 nan 0.000 0.414 73 M N 0.081 119.654 119.600 -0.046 0.000 2.086 73 M HA -0.223 4.257 4.480 0.000 0.000 0.261 73 M C 2.425 178.667 176.300 -0.097 0.000 1.067 73 M CA 2.033 57.281 55.300 -0.087 0.000 1.116 73 M CB -0.490 32.063 32.600 -0.078 0.000 1.348 73 M HN 0.169 nan 8.290 nan 0.000 0.407 74 I N 0.445 120.980 120.570 -0.058 0.000 2.151 74 I HA -0.385 3.785 4.170 0.000 0.000 0.243 74 I C 2.500 178.590 176.117 -0.045 0.000 1.080 74 I CA 1.531 62.803 61.300 -0.047 0.000 1.339 74 I CB -0.762 37.230 38.000 -0.014 0.000 1.039 74 I HN 0.505 nan 8.210 nan 0.000 0.409 75 N N 1.225 119.904 118.700 -0.034 0.000 2.084 75 N HA -0.211 4.529 4.740 0.000 0.000 0.190 75 N C 1.977 177.464 175.510 -0.038 0.000 1.030 75 N CA 1.780 54.814 53.050 -0.027 0.000 0.849 75 N CB 0.012 38.489 38.487 -0.016 0.000 1.012 75 N HN 0.353 nan 8.380 nan 0.000 0.423 76 A N 0.833 123.621 122.820 -0.053 0.000 1.908 76 A HA -0.154 4.166 4.320 0.000 0.000 0.218 76 A C 2.824 180.357 177.584 -0.084 0.000 1.181 76 A CA 1.507 53.505 52.037 -0.064 0.000 0.627 76 A CB -1.086 17.866 19.000 -0.080 0.000 0.818 76 A HN 0.616 nan 8.150 nan 0.000 0.445 77 C N -1.211 118.020 119.300 -0.116 0.000 2.446 77 C HA -0.023 4.437 4.460 0.000 0.000 0.277 77 C C 2.703 177.655 174.990 -0.063 0.000 1.275 77 C CA 1.451 60.397 59.018 -0.120 0.000 1.727 77 C CB -0.835 26.810 27.740 -0.157 0.000 2.010 77 C HN 0.635 nan 8.230 nan 0.000 0.486 78 K N 1.648 122.020 120.400 -0.048 0.000 2.057 78 K HA -0.028 4.292 4.320 0.000 0.000 0.206 78 K C 1.622 178.211 176.600 -0.019 0.000 1.050 78 K CA 1.294 57.565 56.287 -0.026 0.000 0.935 78 K CB -0.481 32.009 32.500 -0.018 0.000 0.715 78 K HN 0.699 nan 8.250 nan 0.000 0.439 79 I N -3.041 117.516 120.570 -0.021 0.000 3.291 79 I HA 0.155 4.325 4.170 0.000 0.000 0.279 79 I C 1.284 177.393 176.117 -0.014 0.000 1.294 79 I CA 0.808 62.099 61.300 -0.014 0.000 1.428 79 I CB -0.032 37.961 38.000 -0.012 0.000 1.070 79 I HN -0.039 nan 8.210 nan 0.000 0.478 80 A N 0.468 123.276 122.820 -0.021 0.000 2.370 80 A HA 0.348 4.668 4.320 0.000 0.000 0.238 80 A C 1.233 178.813 177.584 -0.007 0.000 1.289 80 A CA 0.246 52.273 52.037 -0.016 0.000 0.885 80 A CB -0.417 18.566 19.000 -0.029 0.000 0.961 80 A HN 0.445 nan 8.150 nan 0.000 0.499 81 S N -1.751 113.946 115.700 -0.005 0.000 3.672 81 S HA -0.166 4.304 4.470 0.000 0.000 0.319 81 S C 0.625 175.229 174.600 0.008 0.000 1.151 81 S CA 0.319 58.520 58.200 0.003 0.000 0.911 81 S CB -2.271 60.934 63.200 0.007 0.000 0.939 81 S HN 1.802 nan 8.310 nan 0.000 0.524 82 A N 1.017 123.839 122.820 0.002 0.000 2.531 82 A HA 0.526 4.846 4.320 0.000 0.000 0.236 82 A C 1.467 179.059 177.584 0.013 0.000 1.062 82 A CA 0.724 52.767 52.037 0.011 0.000 0.760 82 A CB 0.227 19.224 19.000 -0.004 0.000 0.995 82 A HN 0.818 nan 8.150 nan 0.000 0.501 83 S N 1.472 117.187 115.700 0.026 0.000 2.368 83 S HA -0.042 4.428 4.470 0.000 0.000 0.224 83 S C 1.002 175.610 174.600 0.012 0.000 1.029 83 S CA 1.505 59.719 58.200 0.024 0.000 0.988 83 S CB -0.144 63.080 63.200 0.040 0.000 0.838 83 S HN 0.823 nan 8.310 nan 0.000 0.462 84 R N -0.429 120.073 120.500 0.003 0.000 2.604 84 R HA 0.533 4.873 4.340 0.000 0.000 0.270 84 R C -2.320 173.938 176.300 -0.070 0.000 1.052 84 R CA -0.531 55.555 56.100 -0.023 0.000 0.902 84 R CB 1.969 32.260 30.300 -0.016 0.000 1.233 84 R HN 0.133 nan 8.270 nan 0.000 0.455 85 V N 2.755 122.622 119.914 -0.078 0.000 2.444 85 V HA 0.452 4.573 4.120 0.000 0.000 0.294 85 V C -0.523 175.491 176.094 -0.133 0.000 1.022 85 V CA -0.632 61.600 62.300 -0.112 0.000 0.850 85 V CB 1.911 33.698 31.823 -0.060 0.000 0.992 85 V HN 0.792 nan 8.190 nan 0.000 0.426 86 T N 4.103 118.501 114.554 -0.260 0.000 2.797 86 T HA 0.678 5.028 4.350 0.000 0.000 0.279 86 T C 0.112 174.743 174.700 -0.113 0.000 0.991 86 T CA -0.283 61.681 62.100 -0.227 0.000 0.979 86 T CB 1.652 70.262 68.868 -0.432 0.000 0.943 86 T HN 0.885 nan 8.240 nan 0.000 0.444 87 A N 3.082 125.865 122.820 -0.062 0.000 2.276 87 A HA 0.616 4.936 4.320 0.000 0.000 0.300 87 A C -0.114 177.467 177.584 -0.005 0.000 1.235 87 A CA -0.553 51.480 52.037 -0.005 0.000 0.867 87 A CB 0.256 19.272 19.000 0.026 0.000 1.137 87 A HN 0.693 nan 8.150 nan 0.000 0.527 88 V N 4.919 124.859 119.914 0.044 0.000 2.318 88 V HA 0.294 4.414 4.120 0.000 0.000 0.271 88 V C -0.296 175.831 176.094 0.055 0.000 1.030 88 V CA 0.158 62.489 62.300 0.052 0.000 0.844 88 V CB 0.317 32.197 31.823 0.094 0.000 1.015 88 V HN 0.713 nan 8.190 nan 0.000 0.460 89 I N 7.355 127.959 120.570 0.057 0.000 2.595 89 I HA 0.284 4.454 4.170 0.000 0.000 0.275 89 I C -1.764 174.399 176.117 0.076 0.000 1.092 89 I CA -1.660 59.677 61.300 0.061 0.000 1.145 89 I CB 1.817 39.867 38.000 0.082 0.000 1.276 89 I HN 0.382 nan 8.210 nan 0.000 0.497 90 P HA -0.181 nan 4.420 nan 0.000 0.215 90 P C 0.458 177.822 177.300 0.106 0.000 1.157 90 P CA 1.165 64.317 63.100 0.088 0.000 0.874 90 P CB 0.243 31.988 31.700 0.075 0.000 0.790 91 C N -0.203 119.088 119.300 -0.014 0.000 2.264 91 C HA 0.468 4.928 4.460 0.000 0.000 0.322 91 C C -0.156 174.757 174.990 -0.129 0.000 1.210 91 C CA -1.303 57.563 59.018 -0.252 0.000 1.539 91 C CB -2.199 25.355 27.740 -0.309 0.000 2.167 91 C HN 0.036 nan 8.230 nan 0.000 0.463 92 F N 9.452 129.288 119.950 -0.190 0.000 2.533 92 F HA 0.342 4.869 4.527 0.000 0.000 0.378 92 F C -1.393 174.378 175.800 -0.048 0.000 1.070 92 F CA -1.394 56.573 58.000 -0.055 0.000 1.172 92 F CB 0.762 39.769 39.000 0.012 0.000 1.085 92 F HN 0.530 nan 8.300 nan 0.000 0.552 93 P HA 0.019 nan 4.420 nan 0.000 0.271 93 P C -0.822 176.503 177.300 0.042 0.000 1.216 93 P CA 0.283 63.265 63.100 -0.198 0.000 0.776 93 P CB 0.325 31.936 31.700 -0.148 0.000 0.881 94 Y N -0.340 119.936 120.300 -0.041 0.000 4.798 94 Y HA -0.301 4.249 4.550 0.000 0.000 0.237 94 Y C 1.882 177.866 175.900 0.139 0.000 1.017 94 Y CA 0.729 58.847 58.100 0.030 0.000 2.010 94 Y CB -2.658 35.813 38.460 0.020 0.000 1.582 94 Y HN 0.499 nan 8.280 nan 0.000 0.621 95 A N 0.065 123.054 122.820 0.281 0.000 1.972 95 A HA -0.192 4.128 4.320 0.000 0.000 0.219 95 A C 2.133 179.800 177.584 0.138 0.000 1.169 95 A CA 1.880 54.094 52.037 0.296 0.000 0.635 95 A CB -0.370 18.801 19.000 0.285 0.000 0.810 95 A HN 0.543 nan 8.150 nan 0.000 0.446 96 R N -0.681 119.778 120.500 -0.068 0.000 2.235 96 R HA 0.015 4.356 4.340 0.000 0.000 0.213 96 R C 0.504 176.818 176.300 0.022 0.000 1.059 96 R CA 0.690 56.671 56.100 -0.200 0.000 0.997 96 R CB 0.052 30.172 30.300 -0.300 0.000 0.884 96 R HN 0.332 nan 8.270 nan 0.000 0.462 97 Q N 1.204 121.070 119.800 0.111 0.000 3.091 97 Q HA 0.000 4.340 4.340 0.000 0.000 0.301 97 Q C -0.499 175.617 176.000 0.193 0.000 1.337 97 Q CA 0.212 56.103 55.803 0.147 0.000 1.083 97 Q CB 0.817 29.660 28.738 0.175 0.000 1.477 97 Q HN 0.385 nan 8.270 nan 0.000 0.537 98 D N -0.323 120.209 120.400 0.220 0.000 2.431 98 D HA 0.047 4.687 4.640 0.000 0.000 0.213 98 D C 0.197 176.659 176.300 0.269 0.000 1.130 98 D CA 0.000 54.198 54.000 0.331 0.000 0.834 98 D CB 0.613 41.624 40.800 0.352 0.000 0.985 98 D HN 0.246 nan 8.370 nan 0.000 0.504 99 K N -0.554 119.941 120.400 0.159 0.000 2.579 99 K HA 0.326 4.646 4.320 0.000 0.000 0.284 99 K C -0.122 176.518 176.600 0.067 0.000 0.990 99 K CA -0.803 55.549 56.287 0.108 0.000 0.880 99 K CB 1.641 34.207 32.500 0.110 0.000 1.488 99 K HN -0.333 nan 8.250 nan 0.000 0.425 100 K N 0.289 120.715 120.400 0.043 0.000 2.155 100 K HA -0.126 4.194 4.320 0.000 0.000 0.203 100 K C -0.482 176.139 176.600 0.035 0.000 1.052 100 K CA 1.505 57.809 56.287 0.028 0.000 0.948 100 K CB -0.341 32.168 32.500 0.015 0.000 0.728 100 K HN 0.903 nan 8.250 nan 0.000 0.448 101 D N 0.403 120.828 120.400 0.041 0.000 2.699 101 D HA -0.188 4.452 4.640 0.000 0.000 0.239 101 D C -0.507 175.813 176.300 0.033 0.000 1.136 101 D CA 0.858 54.883 54.000 0.042 0.000 0.668 101 D CB -0.780 40.050 40.800 0.050 0.000 1.060 101 D HN 0.281 nan 8.370 nan 0.000 0.429 102 K N -2.567 117.849 120.400 0.027 0.000 3.572 102 K HA -0.214 4.106 4.320 0.000 0.000 0.306 102 K C -0.119 176.492 176.600 0.017 0.000 1.286 102 K CA 1.416 57.715 56.287 0.021 0.000 1.010 102 K CB -1.692 30.821 32.500 0.022 0.000 1.268 102 K HN 0.380 nan 8.250 nan 0.000 0.438 103 S N 0.085 115.796 115.700 0.018 0.000 2.687 103 S HA 0.347 4.817 4.470 0.000 0.000 0.283 103 S C 0.294 174.900 174.600 0.010 0.000 1.170 103 S CA -0.767 57.442 58.200 0.015 0.000 1.008 103 S CB 1.517 64.727 63.200 0.017 0.000 1.026 103 S HN 0.159 nan 8.310 nan 0.000 0.541 104 R N 1.426 121.930 120.500 0.006 0.000 4.154 104 R HA 0.296 4.636 4.340 0.000 0.000 0.186 104 R C -0.076 176.224 176.300 0.001 0.000 1.750 104 R CA -0.179 55.921 56.100 0.001 0.000 1.431 104 R CB -0.539 29.760 30.300 -0.001 0.000 1.383 104 R HN 0.545 nan 8.270 nan 0.000 0.788 105 A N 2.050 124.872 122.820 0.003 0.000 2.311 105 A HA 0.650 4.970 4.320 0.000 0.000 0.334 105 A C -2.186 175.395 177.584 -0.004 0.000 1.139 105 A CA -1.641 50.400 52.037 0.006 0.000 0.830 105 A CB 0.652 19.663 19.000 0.018 0.000 1.234 105 A HN 0.237 nan 8.150 nan 0.000 0.483 106 P HA 0.363 nan 4.420 nan 0.000 0.277 106 P C -0.853 176.435 177.300 -0.021 0.000 1.240 106 P CA -0.081 63.004 63.100 -0.026 0.000 0.798 106 P CB 0.693 32.375 31.700 -0.030 0.000 0.979 107 I N 1.619 122.154 120.570 -0.058 0.000 2.318 107 I HA 0.047 4.217 4.170 0.000 0.000 0.285 107 I C 1.311 177.380 176.117 -0.079 0.000 1.127 107 I CA -0.084 61.177 61.300 -0.065 0.000 1.243 107 I CB -0.146 37.762 38.000 -0.154 0.000 1.498 107 I HN 0.226 nan 8.210 nan 0.000 0.535 108 S N 3.002 118.693 115.700 -0.015 0.000 2.419 108 S HA -0.183 4.287 4.470 0.000 0.000 0.233 108 S C 2.250 176.845 174.600 -0.008 0.000 1.016 108 S CA 1.427 59.585 58.200 -0.069 0.000 0.974 108 S CB 0.046 63.224 63.200 -0.037 0.000 0.786 108 S HN 0.790 nan 8.310 nan 0.000 0.492 109 A N 1.584 124.497 122.820 0.156 0.000 1.969 109 A HA -0.061 4.259 4.320 0.000 0.000 0.218 109 A C 2.028 179.749 177.584 0.229 0.000 1.169 109 A CA 1.690 53.939 52.037 0.354 0.000 0.635 109 A CB -0.384 18.932 19.000 0.527 0.000 0.810 109 A HN 0.338 nan 8.150 nan 0.000 0.445 110 K N 0.206 120.510 120.400 -0.160 0.000 2.062 110 K HA 0.051 4.371 4.320 0.000 0.000 0.205 110 K C 1.789 178.243 176.600 -0.243 0.000 1.051 110 K CA 1.082 57.106 56.287 -0.438 0.000 0.941 110 K CB -0.624 31.401 32.500 -0.792 0.000 0.719 110 K HN 0.373 nan 8.250 nan 0.000 0.440 111 L N 0.440 121.550 121.223 -0.188 0.000 2.013 111 L HA -0.199 4.141 4.340 0.000 0.000 0.212 111 L C 1.921 178.715 176.870 -0.128 0.000 1.073 111 L CA 1.800 56.544 54.840 -0.160 0.000 0.753 111 L CB -0.454 41.502 42.059 -0.172 0.000 0.890 111 L HN 0.072 nan 8.230 nan 0.000 0.432 112 V N 0.424 120.283 119.914 -0.093 0.000 2.287 112 V HA -0.317 3.803 4.120 0.000 0.000 0.248 112 V C 2.912 179.029 176.094 0.039 0.000 1.053 112 V CA 1.769 64.049 62.300 -0.034 0.000 1.027 112 V CB -1.154 30.669 31.823 -0.001 0.000 0.646 112 V HN 0.616 nan 8.190 nan 0.000 0.447 113 A N 0.403 123.214 122.820 -0.014 0.000 1.883 113 A HA -0.266 4.054 4.320 0.000 0.000 0.217 113 A C 2.069 179.485 177.584 -0.280 0.000 1.186 113 A CA 2.257 54.019 52.037 -0.458 0.000 0.624 113 A CB -0.726 17.676 19.000 -0.998 0.000 0.822 113 A HN 0.593 nan 8.150 nan 0.000 0.444 114 N N -0.500 118.085 118.700 -0.193 0.000 2.188 114 N HA -0.086 4.654 4.740 0.000 0.000 0.184 114 N C 1.741 177.225 175.510 -0.044 0.000 1.018 114 N CA 1.633 54.618 53.050 -0.109 0.000 0.858 114 N CB -0.430 37.988 38.487 -0.114 0.000 0.989 114 N HN 0.582 nan 8.380 nan 0.000 0.426 115 M N 0.048 119.624 119.600 -0.039 0.000 2.132 115 M HA -0.040 4.440 4.480 0.000 0.000 0.263 115 M C 1.946 178.264 176.300 0.030 0.000 1.065 115 M CA 1.032 56.322 55.300 -0.016 0.000 1.122 115 M CB -0.253 32.324 32.600 -0.039 0.000 1.365 115 M HN 0.038 nan 8.290 nan 0.000 0.411 116 L N -0.610 120.664 121.223 0.084 0.000 2.042 116 L HA -0.212 4.128 4.340 0.000 0.000 0.210 116 L C 2.605 179.569 176.870 0.158 0.000 1.076 116 L CA 1.151 56.085 54.840 0.157 0.000 0.749 116 L CB -0.634 41.620 42.059 0.325 0.000 0.893 116 L HN 0.253 nan 8.230 nan 0.000 0.432 117 S N -0.837 114.963 115.700 0.167 0.000 2.356 117 S HA -0.178 4.292 4.470 0.000 0.000 0.223 117 S C 1.933 176.578 174.600 0.075 0.000 1.032 117 S CA 1.299 59.585 58.200 0.144 0.000 1.005 117 S CB -0.365 62.913 63.200 0.130 0.000 0.867 117 S HN 0.238 nan 8.310 nan 0.000 0.449 118 V N 1.827 121.767 119.914 0.043 0.000 2.626 118 V HA -0.092 4.028 4.120 0.000 0.000 0.252 118 V C 2.373 178.479 176.094 0.020 0.000 1.067 118 V CA 1.463 63.776 62.300 0.022 0.000 1.081 118 V CB -0.814 31.010 31.823 0.003 0.000 0.686 118 V HN 0.497 nan 8.190 nan 0.000 0.468 119 A N -0.575 122.261 122.820 0.027 0.000 1.972 119 A HA 0.193 4.513 4.320 0.000 0.000 0.219 119 A C 1.966 179.561 177.584 0.018 0.000 1.169 119 A CA 1.630 53.678 52.037 0.019 0.000 0.635 119 A CB -0.549 18.463 19.000 0.021 0.000 0.810 119 A HN 1.466 nan 8.150 nan 0.000 0.446 120 G N -2.947 105.873 108.800 0.034 0.000 2.151 120 G HA2 0.273 4.233 3.960 0.000 0.000 0.140 120 G HA3 0.273 4.233 3.960 0.000 0.000 0.140 120 G C 0.230 175.149 174.900 0.033 0.000 1.020 120 G CA 0.042 45.158 45.100 0.028 0.000 0.688 120 G HN 1.436 nan 8.290 nan 0.000 0.500 121 A N 0.327 123.181 122.820 0.057 0.000 2.520 121 A HA 0.517 4.837 4.320 0.000 0.000 0.245 121 A C 1.028 178.654 177.584 0.070 0.000 1.072 121 A CA 0.908 52.981 52.037 0.060 0.000 0.761 121 A CB 0.290 19.348 19.000 0.097 0.000 1.004 121 A HN 0.204 nan 8.150 nan 0.000 0.499 122 D N -0.296 120.134 120.400 0.049 0.000 2.389 122 D HA 0.100 4.740 4.640 0.000 0.000 0.206 122 D C 0.247 176.614 176.300 0.110 0.000 1.055 122 D CA 1.057 55.093 54.000 0.060 0.000 0.856 122 D CB 0.188 41.005 40.800 0.029 0.000 0.957 122 D HN 0.807 nan 8.370 nan 0.000 0.509 123 H N -0.408 118.635 119.070 -0.045 0.000 3.121 123 H HA 0.221 4.777 4.556 0.000 0.000 0.337 123 H C -1.599 173.673 175.328 -0.093 0.000 1.198 123 H CA -0.652 55.355 56.048 -0.068 0.000 1.274 123 H CB 1.522 31.256 29.762 -0.046 0.000 1.954 123 H HN -0.268 nan 8.280 nan 0.000 0.531 124 I N 5.719 126.214 120.570 -0.124 0.000 2.433 124 I HA 0.325 4.495 4.170 0.000 0.000 0.292 124 I C -0.123 175.783 176.117 -0.352 0.000 1.001 124 I CA -0.583 60.552 61.300 -0.276 0.000 1.119 124 I CB 1.485 39.235 38.000 -0.417 0.000 1.289 124 I HN 0.430 nan 8.210 nan 0.000 0.438 125 I N 4.793 125.199 120.570 -0.273 0.000 2.378 125 I HA 0.452 4.622 4.170 0.000 0.000 0.291 125 I C 0.267 176.355 176.117 -0.047 0.000 0.992 125 I CA -0.072 61.133 61.300 -0.157 0.000 1.154 125 I CB 2.110 40.038 38.000 -0.119 0.000 1.315 125 I HN 0.563 nan 8.210 nan 0.000 0.448 126 T N 6.220 120.755 114.554 -0.031 0.000 2.812 126 T HA 0.636 4.986 4.350 0.000 0.000 0.294 126 T C -1.389 173.309 174.700 -0.004 0.000 1.159 126 T CA -0.680 61.432 62.100 0.021 0.000 1.008 126 T CB 1.821 70.724 68.868 0.059 0.000 1.289 126 T HN 0.552 nan 8.240 nan 0.000 0.514 127 M N 2.124 121.757 119.600 0.055 0.000 2.326 127 M HA 0.397 4.877 4.480 0.000 0.000 0.306 127 M C -1.051 175.321 176.300 0.119 0.000 1.054 127 M CA -0.246 55.075 55.300 0.035 0.000 0.922 127 M CB 1.220 33.856 32.600 0.060 0.000 1.632 127 M HN 0.750 nan 8.290 nan 0.000 0.436 128 D N 3.881 124.273 120.400 -0.015 0.000 2.890 128 D HA -0.178 4.462 4.640 0.000 0.000 0.226 128 D C -0.565 175.836 176.300 0.167 0.000 1.207 128 D CA 0.811 54.849 54.000 0.063 0.000 0.764 128 D CB -1.013 39.807 40.800 0.034 0.000 0.948 128 D HN 0.638 nan 8.370 nan 0.000 0.404 129 L N 0.673 121.916 121.223 0.035 0.000 2.593 129 L HA -0.158 4.182 4.340 0.000 0.000 0.287 129 L C 2.295 179.200 176.870 0.059 0.000 1.243 129 L CA 0.141 54.988 54.840 0.011 0.000 0.890 129 L CB 0.267 42.252 42.059 -0.122 0.000 1.134 129 L HN 0.337 nan 8.230 nan 0.000 0.502 130 H N 3.123 122.203 119.070 0.017 0.000 2.319 130 H HA -0.063 4.493 4.556 0.000 0.000 0.297 130 H C 0.444 175.769 175.328 -0.005 0.000 1.097 130 H CA 1.586 57.650 56.048 0.027 0.000 1.285 130 H CB 0.328 30.113 29.762 0.038 0.000 1.368 130 H HN 0.660 nan 8.280 nan 0.000 0.495 131 A N -0.973 121.798 122.820 -0.082 0.000 2.343 131 A HA 0.444 4.764 4.320 0.000 0.000 0.308 131 A C 1.152 178.640 177.584 -0.161 0.000 1.092 131 A CA 0.104 52.047 52.037 -0.155 0.000 0.751 131 A CB 1.164 20.096 19.000 -0.113 0.000 1.203 131 A HN 0.354 nan 8.150 nan 0.000 0.452 132 S N 1.453 117.068 115.700 -0.141 0.000 2.440 132 S HA -0.194 4.276 4.470 0.000 0.000 0.238 132 S C 1.530 176.020 174.600 -0.184 0.000 1.010 132 S CA 2.200 60.319 58.200 -0.136 0.000 0.972 132 S CB -0.274 62.874 63.200 -0.087 0.000 0.774 132 S HN 0.755 nan 8.310 nan 0.000 0.501 133 Q N 0.743 120.414 119.800 -0.215 0.000 2.291 133 Q HA 0.138 4.478 4.340 0.000 0.000 0.206 133 Q C 1.842 177.494 176.000 -0.579 0.000 0.976 133 Q CA 1.149 56.785 55.803 -0.279 0.000 0.875 133 Q CB -0.399 28.216 28.738 -0.206 0.000 0.927 133 Q HN 0.643 nan 8.270 nan 0.000 0.450 134 I N 0.371 120.523 120.570 -0.697 0.000 2.423 134 I HA -0.343 3.827 4.170 0.000 0.000 0.254 134 I C 2.149 177.995 176.117 -0.452 0.000 1.151 134 I CA 1.074 61.783 61.300 -0.984 0.000 1.421 134 I CB -0.289 37.351 38.000 -0.600 0.000 1.079 134 I HN 0.342 nan 8.210 nan 0.000 0.431 135 Q N 0.402 120.050 119.800 -0.254 0.000 2.112 135 Q HA -0.205 4.135 4.340 0.000 0.000 0.206 135 Q C 2.179 178.226 176.000 0.077 0.000 0.987 135 Q CA 1.736 57.505 55.803 -0.057 0.000 0.858 135 Q CB -0.422 28.265 28.738 -0.086 0.000 0.905 135 Q HN 0.655 nan 8.270 nan 0.000 0.420 136 G N -1.073 107.713 108.800 -0.024 0.000 2.848 136 G HA2 -0.075 3.885 3.960 0.000 0.000 0.208 136 G HA3 -0.075 3.885 3.960 0.000 0.000 0.208 136 G C 0.846 175.897 174.900 0.251 0.000 1.152 136 G CA -0.311 44.842 45.100 0.089 0.000 0.789 136 G HN 0.290 nan 8.290 nan 0.000 0.531 137 F N -0.536 119.430 119.950 0.027 0.000 2.748 137 F HA 0.295 4.822 4.527 0.000 0.000 0.299 137 F C 0.461 176.087 175.800 -0.290 0.000 1.154 137 F CA -0.492 57.423 58.000 -0.142 0.000 1.446 137 F CB 0.156 39.011 39.000 -0.242 0.000 1.112 137 F HN -0.019 nan 8.300 nan 0.000 0.584 138 F N -0.248 119.802 119.950 0.167 0.000 2.541 138 F HA 0.262 4.789 4.527 0.000 0.000 0.331 138 F C 0.873 176.719 175.800 0.077 0.000 1.057 138 F CA -0.866 57.199 58.000 0.108 0.000 0.975 138 F CB 0.704 39.755 39.000 0.086 0.000 1.246 138 F HN -0.299 nan 8.300 nan 0.000 0.484 139 D N 0.499 121.058 120.400 0.264 0.000 2.423 139 D HA 0.135 4.775 4.640 0.000 0.000 0.208 139 D C 0.532 176.918 176.300 0.143 0.000 1.068 139 D CA 0.452 54.547 54.000 0.159 0.000 0.860 139 D CB 0.386 41.248 40.800 0.103 0.000 0.992 139 D HN 0.362 nan 8.370 nan 0.000 0.504 140 I N -0.385 120.300 120.570 0.191 0.000 2.823 140 I HA 0.334 4.504 4.170 0.000 0.000 0.290 140 I C -2.328 173.828 176.117 0.066 0.000 1.091 140 I CA -1.968 59.402 61.300 0.116 0.000 1.365 140 I CB 0.024 38.104 38.000 0.133 0.000 1.427 140 I HN -0.352 nan 8.210 nan 0.000 0.583 141 P HA 0.166 nan 4.420 nan 0.000 0.268 141 P C -0.830 176.506 177.300 0.060 0.000 1.204 141 P CA -0.079 63.004 63.100 -0.029 0.000 0.768 141 P CB 0.861 32.437 31.700 -0.206 0.000 0.842 142 V N 3.576 123.500 119.914 0.017 0.000 2.540 142 V HA 0.279 4.399 4.120 0.000 0.000 0.302 142 V C -0.281 175.855 176.094 0.070 0.000 1.035 142 V CA -0.561 61.725 62.300 -0.023 0.000 0.873 142 V CB 2.005 33.697 31.823 -0.220 0.000 0.992 142 V HN 0.429 nan 8.190 nan 0.000 0.428 143 D N 3.471 123.950 120.400 0.131 0.000 2.329 143 D HA 0.220 4.860 4.640 0.000 0.000 0.232 143 D C -0.369 175.933 176.300 0.003 0.000 1.088 143 D CA -0.147 53.941 54.000 0.147 0.000 0.835 143 D CB 1.529 42.469 40.800 0.234 0.000 1.078 143 D HN 0.507 nan 8.370 nan 0.000 0.495 144 N N 3.435 122.071 118.700 -0.107 0.000 2.589 144 N HA 0.180 4.920 4.740 0.000 0.000 0.232 144 N C -0.712 174.423 175.510 -0.625 0.000 1.015 144 N CA -0.349 52.510 53.050 -0.317 0.000 0.931 144 N CB 0.313 38.588 38.487 -0.353 0.000 1.150 144 N HN 0.283 nan 8.380 nan 0.000 0.512 145 L N 2.724 123.737 121.223 -0.350 0.000 2.436 145 L HA 0.292 4.632 4.340 0.000 0.000 0.265 145 L C -0.316 176.221 176.870 -0.554 0.000 1.168 145 L CA -0.498 54.165 54.840 -0.296 0.000 0.815 145 L CB 0.371 42.416 42.059 -0.024 0.000 1.109 145 L HN 0.448 nan 8.230 nan 0.000 0.462 146 Y N -0.324 119.998 120.300 0.037 0.000 2.377 146 Y HA 0.415 4.965 4.550 0.000 0.000 0.339 146 Y C 0.679 176.565 175.900 -0.024 0.000 1.011 146 Y CA -0.819 57.262 58.100 -0.032 0.000 1.093 146 Y CB 1.726 40.145 38.460 -0.067 0.000 1.201 146 Y HN 0.602 nan 8.280 nan 0.000 0.455 147 A N 1.375 124.244 122.820 0.081 0.000 2.169 147 A HA -0.048 4.272 4.320 0.000 0.000 0.212 147 A C 1.915 179.509 177.584 0.017 0.000 1.153 147 A CA 0.685 52.729 52.037 0.011 0.000 0.756 147 A CB -0.387 18.571 19.000 -0.070 0.000 0.813 147 A HN 0.978 nan 8.150 nan 0.000 0.471 148 E N 0.576 120.803 120.200 0.046 0.000 2.065 148 E HA -0.207 4.143 4.350 0.000 0.000 0.201 148 E C -0.787 175.804 176.600 -0.014 0.000 1.016 148 E CA 1.910 58.308 56.400 -0.004 0.000 0.818 148 E CB -0.653 29.020 29.700 -0.045 0.000 0.749 148 E HN 0.427 nan 8.360 nan 0.000 0.453 149 P HA -0.143 nan 4.420 nan 0.000 0.216 149 P C 0.915 178.202 177.300 -0.022 0.000 1.150 149 P CA 2.074 65.160 63.100 -0.023 0.000 0.837 149 P CB -0.094 31.593 31.700 -0.022 0.000 0.786 150 A N -0.865 121.952 122.820 -0.004 0.000 1.968 150 A HA -0.095 4.225 4.320 0.000 0.000 0.217 150 A C 2.282 179.886 177.584 0.034 0.000 1.169 150 A CA 1.365 53.409 52.037 0.011 0.000 0.638 150 A CB -1.539 17.468 19.000 0.011 0.000 0.812 150 A HN 0.030 nan 8.150 nan 0.000 0.446 151 V N -0.237 119.681 119.914 0.006 0.000 2.323 151 V HA -0.185 3.935 4.120 0.000 0.000 0.244 151 V C 2.462 178.573 176.094 0.027 0.000 1.041 151 V CA 1.571 63.879 62.300 0.012 0.000 1.025 151 V CB -0.715 31.088 31.823 -0.033 0.000 0.656 151 V HN 0.455 nan 8.190 nan 0.000 0.451 152 L N 0.279 121.484 121.223 -0.030 0.000 1.990 152 L HA -0.229 4.111 4.340 0.000 0.000 0.213 152 L C 2.410 179.194 176.870 -0.144 0.000 1.072 152 L CA 2.107 56.889 54.840 -0.095 0.000 0.755 152 L CB -1.184 40.816 42.059 -0.099 0.000 0.889 152 L HN 0.348 nan 8.230 nan 0.000 0.432 153 K N -1.728 118.620 120.400 -0.087 0.000 2.020 153 K HA -0.287 4.033 4.320 0.000 0.000 0.212 153 K C 2.255 178.802 176.600 -0.088 0.000 1.050 153 K CA 2.103 58.331 56.287 -0.098 0.000 0.929 153 K CB -0.546 31.931 32.500 -0.038 0.000 0.714 153 K HN 0.321 nan 8.250 nan 0.000 0.443 154 W N 1.336 122.543 121.300 -0.154 0.000 2.338 154 W HA -0.172 4.488 4.660 0.000 0.000 0.304 154 W C 1.603 178.007 176.519 -0.192 0.000 1.212 154 W CA 1.691 58.954 57.345 -0.137 0.000 1.264 154 W CB -0.103 29.302 29.460 -0.093 0.000 1.142 154 W HN 0.069 nan 8.180 nan 0.000 0.512 155 I N 0.340 120.962 120.570 0.088 0.000 2.099 155 I HA -0.367 3.803 4.170 0.000 0.000 0.239 155 I C 2.529 178.358 176.117 -0.479 0.000 1.066 155 I CA 1.786 63.022 61.300 -0.107 0.000 1.324 155 I CB -0.752 37.196 38.000 -0.087 0.000 1.037 155 I HN -0.083 nan 8.210 nan 0.000 0.401 156 R N 0.338 120.378 120.500 -0.767 0.000 2.105 156 R HA -0.211 4.129 4.340 0.000 0.000 0.239 156 R C 2.155 178.132 176.300 -0.538 0.000 1.135 156 R CA 1.530 56.914 56.100 -1.193 0.000 0.967 156 R CB -0.241 29.441 30.300 -1.030 0.000 0.861 156 R HN 0.417 nan 8.270 nan 0.000 0.442 157 E N -0.529 119.408 120.200 -0.438 0.000 2.230 157 E HA -0.048 4.302 4.350 0.000 0.000 0.192 157 E C 0.719 177.067 176.600 -0.420 0.000 0.987 157 E CA 0.777 56.966 56.400 -0.352 0.000 0.841 157 E CB 0.332 29.828 29.700 -0.340 0.000 0.783 157 E HN 0.298 nan 8.360 nan 0.000 0.481 158 N N -1.109 117.205 118.700 -0.644 0.000 2.257 158 N HA 0.208 4.948 4.740 0.000 0.000 0.200 158 N C -0.625 174.631 175.510 -0.423 0.000 1.163 158 N CA 0.057 52.670 53.050 -0.728 0.000 0.891 158 N CB 1.284 38.779 38.487 -1.654 0.000 1.067 158 N HN -0.057 nan 8.380 nan 0.000 0.497 159 I N 1.013 121.399 120.570 -0.307 0.000 2.354 159 I HA 0.165 4.335 4.170 0.000 0.000 0.286 159 I C 0.998 177.190 176.117 0.125 0.000 1.007 159 I CA -0.382 60.859 61.300 -0.099 0.000 1.167 159 I CB 1.696 39.583 38.000 -0.188 0.000 1.320 159 I HN 0.061 nan 8.210 nan 0.000 0.458 160 S N 3.637 119.397 115.700 0.100 0.000 2.383 160 S HA -0.148 4.322 4.470 0.000 0.000 0.227 160 S C 1.095 175.731 174.600 0.059 0.000 1.026 160 S CA 0.867 59.127 58.200 0.100 0.000 0.981 160 S CB -0.294 62.939 63.200 0.054 0.000 0.818 160 S HN 0.696 nan 8.310 nan 0.000 0.472 161 E N 1.870 122.106 120.200 0.060 0.000 2.335 161 E HA 0.129 4.479 4.350 0.000 0.000 0.191 161 E C 1.174 177.774 176.600 -0.000 0.000 1.077 161 E CA -0.037 56.361 56.400 -0.004 0.000 1.010 161 E CB -0.572 29.148 29.700 0.034 0.000 1.141 161 E HN 0.849 nan 8.360 nan 0.000 0.452 162 W N 0.527 121.812 121.300 -0.024 0.000 2.421 162 W HA -0.134 4.526 4.660 0.000 0.000 0.270 162 W C 0.798 177.313 176.519 -0.006 0.000 1.233 162 W CA 0.366 57.696 57.345 -0.026 0.000 1.226 162 W CB -0.395 29.033 29.460 -0.053 0.000 1.121 162 W HN 0.085 nan 8.180 nan 0.000 0.579 163 R N 0.838 120.928 120.500 -0.684 0.000 2.193 163 R HA -0.050 4.290 4.340 0.000 0.000 0.213 163 R C 0.481 176.631 176.300 -0.250 0.000 1.055 163 R CA 1.296 56.978 56.100 -0.697 0.000 0.995 163 R CB -0.315 29.469 30.300 -0.860 0.000 0.893 163 R HN 0.251 nan 8.270 nan 0.000 0.459 164 N N -0.182 118.428 118.700 -0.150 0.000 2.338 164 N HA 0.066 4.806 4.740 0.000 0.000 0.251 164 N C -0.322 175.192 175.510 0.007 0.000 1.199 164 N CA -0.434 52.580 53.050 -0.060 0.000 0.879 164 N CB 0.823 39.272 38.487 -0.064 0.000 1.159 164 N HN 0.217 nan 8.380 nan 0.000 0.514 165 C N -0.754 118.577 119.300 0.051 0.000 2.345 165 C HA 0.676 5.136 4.460 0.000 0.000 0.369 165 C C 0.397 175.449 174.990 0.103 0.000 1.273 165 C CA -0.408 58.669 59.018 0.098 0.000 2.310 165 C CB 0.944 28.773 27.740 0.148 0.000 2.219 165 C HN 0.156 nan 8.230 nan 0.000 0.587 166 T N 2.888 117.511 114.554 0.114 0.000 2.812 166 T HA 0.491 4.841 4.350 0.000 0.000 0.282 166 T C -0.373 174.412 174.700 0.143 0.000 0.990 166 T CA -0.157 62.011 62.100 0.114 0.000 0.960 166 T CB 0.906 69.822 68.868 0.081 0.000 0.948 166 T HN 0.563 nan 8.240 nan 0.000 0.438 167 I N 4.032 124.699 120.570 0.162 0.000 2.312 167 I HA 0.306 4.476 4.170 0.000 0.000 0.291 167 I C 0.070 176.296 176.117 0.182 0.000 1.031 167 I CA -0.618 60.779 61.300 0.162 0.000 1.293 167 I CB 0.396 38.483 38.000 0.146 0.000 1.403 167 I HN 0.322 nan 8.210 nan 0.000 0.484 168 V N 5.144 125.154 119.914 0.160 0.000 2.483 168 V HA 0.345 4.465 4.120 0.000 0.000 0.295 168 V C 0.464 176.645 176.094 0.145 0.000 1.035 168 V CA -0.637 61.758 62.300 0.159 0.000 0.896 168 V CB 1.831 33.740 31.823 0.143 0.000 0.986 168 V HN 0.817 nan 8.190 nan 0.000 0.447 169 S N 4.881 120.672 115.700 0.151 0.000 2.457 169 S HA 0.426 4.896 4.470 0.000 0.000 0.289 169 S C -1.624 173.052 174.600 0.125 0.000 1.163 169 S CA -1.452 56.822 58.200 0.123 0.000 1.078 169 S CB 1.538 64.806 63.200 0.113 0.000 0.987 169 S HN 0.597 nan 8.310 nan 0.000 0.482 170 P HA 0.047 nan 4.420 nan 0.000 0.222 170 P C -0.557 176.818 177.300 0.126 0.000 1.147 170 P CA 0.995 64.171 63.100 0.126 0.000 0.790 170 P CB -0.006 31.767 31.700 0.122 0.000 0.780 171 D N -3.905 116.568 120.400 0.123 0.000 2.664 171 D HA 0.441 5.081 4.640 0.000 0.000 0.292 171 D C 0.734 177.105 176.300 0.119 0.000 1.214 171 D CA -0.874 53.209 54.000 0.138 0.000 0.932 171 D CB -0.042 40.838 40.800 0.133 0.000 1.420 171 D HN -0.182 nan 8.370 nan 0.000 0.471 172 A N -0.055 122.837 122.820 0.119 0.000 1.902 172 A HA 0.103 4.423 4.320 0.000 0.000 0.217 172 A C 2.024 179.626 177.584 0.030 0.000 1.181 172 A CA 2.187 54.251 52.037 0.044 0.000 0.623 172 A CB -1.591 17.385 19.000 -0.039 0.000 0.818 172 A HN 0.669 nan 8.150 nan 0.000 0.443 173 G N -0.662 108.165 108.800 0.045 0.000 2.432 173 G HA2 0.070 4.030 3.960 0.000 0.000 0.219 173 G HA3 0.070 4.030 3.960 0.000 0.000 0.219 173 G C 1.278 176.174 174.900 -0.006 0.000 1.135 173 G CA 1.034 46.147 45.100 0.021 0.000 0.767 173 G HN 0.797 nan 8.290 nan 0.000 0.550 174 G N 0.298 109.109 108.800 0.018 0.000 3.210 174 G HA2 0.352 4.312 3.960 0.000 0.000 0.220 174 G HA3 0.352 4.312 3.960 0.000 0.000 0.220 174 G C 1.565 176.457 174.900 -0.013 0.000 1.200 174 G CA 1.011 46.111 45.100 0.000 0.000 0.834 174 G HN 0.522 nan 8.290 nan 0.000 0.524 175 A N 1.172 123.981 122.820 -0.019 0.000 1.865 175 A HA -0.089 4.231 4.320 0.000 0.000 0.217 175 A C 2.179 179.682 177.584 -0.135 0.000 1.191 175 A CA 1.968 53.974 52.037 -0.051 0.000 0.623 175 A CB -0.320 18.657 19.000 -0.038 0.000 0.826 175 A HN 0.367 nan 8.150 nan 0.000 0.444 176 K N -0.998 119.329 120.400 -0.122 0.000 2.148 176 K HA -0.088 4.232 4.320 0.000 0.000 0.204 176 K C 2.360 178.877 176.600 -0.139 0.000 1.050 176 K CA 1.163 57.363 56.287 -0.145 0.000 0.942 176 K CB -0.131 32.298 32.500 -0.117 0.000 0.724 176 K HN 0.444 nan 8.250 nan 0.000 0.446 177 R N 0.389 120.826 120.500 -0.106 0.000 2.081 177 R HA -0.131 4.209 4.340 0.000 0.000 0.235 177 R C 2.162 178.415 176.300 -0.079 0.000 1.131 177 R CA 1.843 57.891 56.100 -0.086 0.000 0.960 177 R CB -0.119 30.146 30.300 -0.058 0.000 0.856 177 R HN 0.230 nan 8.270 nan 0.000 0.436 178 V N -1.620 118.251 119.914 -0.073 0.000 2.535 178 V HA -0.088 4.032 4.120 0.000 0.000 0.246 178 V C 2.239 178.272 176.094 -0.101 0.000 1.045 178 V CA 1.795 64.071 62.300 -0.040 0.000 1.058 178 V CB -0.863 30.986 31.823 0.042 0.000 0.689 178 V HN 0.466 nan 8.190 nan 0.000 0.461 179 T N -2.012 112.378 114.554 -0.274 0.000 2.833 179 T HA -0.213 4.137 4.350 0.000 0.000 0.269 179 T C 2.103 176.685 174.700 -0.196 0.000 1.054 179 T CA 1.976 63.835 62.100 -0.402 0.000 1.135 179 T CB -0.737 67.739 68.868 -0.655 0.000 0.869 179 T HN 0.566 nan 8.240 nan 0.000 0.466 180 S N 0.947 116.552 115.700 -0.158 0.000 2.356 180 S HA -0.020 4.450 4.470 0.000 0.000 0.223 180 S C 1.992 176.546 174.600 -0.077 0.000 1.032 180 S CA 1.176 59.306 58.200 -0.118 0.000 1.005 180 S CB -0.601 62.520 63.200 -0.132 0.000 0.867 180 S HN 0.612 nan 8.310 nan 0.000 0.449 181 I N 1.293 121.829 120.570 -0.058 0.000 2.286 181 I HA -0.062 4.108 4.170 0.000 0.000 0.245 181 I C 2.761 178.891 176.117 0.022 0.000 1.104 181 I CA 0.951 62.239 61.300 -0.021 0.000 1.397 181 I CB -0.462 37.532 38.000 -0.010 0.000 1.072 181 I HN 0.370 nan 8.210 nan 0.000 0.417 182 A N 0.472 123.316 122.820 0.039 0.000 1.933 182 A HA -0.231 4.089 4.320 0.000 0.000 0.218 182 A C 1.875 179.509 177.584 0.082 0.000 1.175 182 A CA 2.046 54.141 52.037 0.097 0.000 0.628 182 A CB -0.531 18.572 19.000 0.171 0.000 0.814 182 A HN 0.321 nan 8.150 nan 0.000 0.444 183 D N -0.829 119.590 120.400 0.032 0.000 2.144 183 D HA -0.071 4.569 4.640 0.000 0.000 0.200 183 D C 2.126 178.445 176.300 0.031 0.000 0.978 183 D CA 0.923 54.939 54.000 0.026 0.000 0.833 183 D CB -0.218 40.574 40.800 -0.014 0.000 0.961 183 D HN 0.148 nan 8.370 nan 0.000 0.470 184 R N 0.088 120.598 120.500 0.017 0.000 2.092 184 R HA 0.090 4.430 4.340 0.000 0.000 0.231 184 R C 2.015 178.350 176.300 0.059 0.000 1.119 184 R CA 0.583 56.693 56.100 0.017 0.000 0.970 184 R CB -0.541 29.749 30.300 -0.017 0.000 0.864 184 R HN 0.238 nan 8.270 nan 0.000 0.440 185 L N 0.206 121.488 121.223 0.099 0.000 2.591 185 L HA 0.107 4.447 4.340 0.000 0.000 0.228 185 L C 0.067 177.083 176.870 0.244 0.000 1.133 185 L CA -0.065 54.905 54.840 0.217 0.000 0.880 185 L CB -0.223 41.987 42.059 0.252 0.000 1.033 185 L HN 0.283 nan 8.230 nan 0.000 0.450 186 N N 1.080 119.866 118.700 0.143 0.000 2.725 186 N HA -0.143 4.597 4.740 0.000 0.000 0.251 186 N C -0.462 175.110 175.510 0.102 0.000 1.031 186 N CA 0.970 54.084 53.050 0.106 0.000 0.720 186 N CB -0.759 37.780 38.487 0.085 0.000 0.930 186 N HN 0.316 nan 8.380 nan 0.000 0.543 187 V N -3.463 116.526 119.914 0.124 0.000 3.164 187 V HA 0.672 4.792 4.120 0.000 0.000 0.313 187 V C 0.313 176.485 176.094 0.130 0.000 1.188 187 V CA -0.972 61.397 62.300 0.116 0.000 1.058 187 V CB 1.927 33.839 31.823 0.147 0.000 1.110 187 V HN -0.108 nan 8.190 nan 0.000 0.453 188 D N 0.976 121.440 120.400 0.108 0.000 2.329 188 D HA 0.560 5.200 4.640 0.000 0.000 0.246 188 D C -0.492 175.914 176.300 0.177 0.000 1.111 188 D CA 0.333 54.391 54.000 0.097 0.000 0.941 188 D CB 1.244 42.054 40.800 0.017 0.000 1.169 188 D HN 0.703 nan 8.370 nan 0.000 0.441 189 F N -0.846 119.127 119.950 0.038 0.000 2.593 189 F HA 0.843 5.370 4.527 0.000 0.000 0.320 189 F C -1.032 174.792 175.800 0.040 0.000 1.060 189 F CA -1.084 56.940 58.000 0.040 0.000 0.940 189 F CB 1.347 40.366 39.000 0.032 0.000 1.268 189 F HN 0.336 nan 8.300 nan 0.000 0.475 190 A N 2.572 125.439 122.820 0.078 0.000 2.594 190 A HA 0.829 5.150 4.320 0.000 0.000 0.291 190 A C -2.340 175.343 177.584 0.165 0.000 1.105 190 A CA -0.863 51.161 52.037 -0.022 0.000 0.694 190 A CB 1.806 20.794 19.000 -0.020 0.000 1.291 190 A HN 1.200 nan 8.150 nan 0.000 0.410 191 L N 0.680 121.976 121.223 0.121 0.000 2.422 191 L HA 0.774 5.114 4.340 0.000 0.000 0.264 191 L C -1.543 175.400 176.870 0.121 0.000 0.984 191 L CA -0.538 54.393 54.840 0.152 0.000 0.819 191 L CB 1.675 43.843 42.059 0.182 0.000 1.330 191 L HN 0.698 nan 8.230 nan 0.000 0.410 192 I N 2.965 123.614 120.570 0.132 0.000 2.460 192 I HA 0.420 4.590 4.170 0.000 0.000 0.298 192 I C -1.113 175.115 176.117 0.185 0.000 0.989 192 I CA -0.509 60.870 61.300 0.132 0.000 1.173 192 I CB 1.622 39.690 38.000 0.113 0.000 1.338 192 I HN 0.630 nan 8.210 nan 0.000 0.456 193 H N 5.340 124.440 119.070 0.050 0.000 2.865 193 H HA 0.406 4.962 4.556 0.000 0.000 0.362 193 H C -1.320 174.026 175.328 0.031 0.000 1.114 193 H CA -0.878 55.195 56.048 0.043 0.000 1.208 193 H CB 1.523 31.309 29.762 0.039 0.000 1.727 193 H HN 0.332 nan 8.280 nan 0.000 0.534 194 K N 3.536 123.644 120.400 -0.488 0.000 2.284 194 K HA 0.089 4.409 4.320 0.000 0.000 0.287 194 K C -0.509 175.680 176.600 -0.686 0.000 1.081 194 K CA -0.532 55.489 56.287 -0.443 0.000 0.910 194 K CB 0.651 33.028 32.500 -0.205 0.000 1.088 194 K HN 0.620 nan 8.250 nan 0.000 0.478 195 E N 3.277 123.228 120.200 -0.415 0.000 2.383 195 E HA -0.056 4.294 4.350 0.000 0.000 0.257 195 E C -0.272 176.248 176.600 -0.134 0.000 1.079 195 E CA 0.597 56.857 56.400 -0.233 0.000 0.934 195 E CB 0.347 29.986 29.700 -0.101 0.000 0.978 195 E HN 0.295 nan 8.360 nan 0.000 0.462 204 R N 0.837 121.283 120.500 -0.089 0.000 2.536 204 R HA 0.764 5.104 4.340 0.000 0.000 0.279 204 R C -0.313 175.934 176.300 -0.089 0.000 1.001 204 R CA -0.798 55.255 56.100 -0.077 0.000 1.027 204 R CB 1.575 31.846 30.300 -0.048 0.000 1.096 204 R HN 0.290 nan 8.270 nan 0.000 0.502 205 M N 2.461 122.023 119.600 -0.063 0.000 2.264 205 M HA 0.296 4.776 4.480 0.000 0.000 0.352 205 M C -0.970 175.323 176.300 -0.011 0.000 1.173 205 M CA -0.912 54.362 55.300 -0.044 0.000 1.075 205 M CB 2.119 34.711 32.600 -0.013 0.000 1.621 205 M HN 0.427 nan 8.290 nan 0.000 0.457 206 V N 4.689 124.609 119.914 0.009 0.000 2.555 206 V HA 0.517 4.637 4.120 0.000 0.000 0.302 206 V C -0.654 175.480 176.094 0.066 0.000 1.038 206 V CA -0.788 61.538 62.300 0.043 0.000 0.887 206 V CB 2.216 34.080 31.823 0.069 0.000 0.991 206 V HN 0.728 nan 8.190 nan 0.000 0.434 207 L N 5.908 127.161 121.223 0.051 0.000 2.333 207 L HA 0.774 5.114 4.340 0.000 0.000 0.280 207 L C -0.668 176.222 176.870 0.033 0.000 1.004 207 L CA -0.674 54.195 54.840 0.049 0.000 0.820 207 L CB 1.827 43.908 42.059 0.038 0.000 1.247 207 L HN 0.626 nan 8.230 nan 0.000 0.416 208 V N 1.942 121.874 119.914 0.031 0.000 2.448 208 V HA 1.058 5.178 4.120 0.000 0.000 0.295 208 V C 0.015 176.074 176.094 -0.059 0.000 1.025 208 V CA 0.237 62.534 62.300 -0.004 0.000 0.859 208 V CB 0.662 32.491 31.823 0.010 0.000 0.988 208 V HN 1.094 nan 8.190 nan 0.000 0.431 209 G N 3.025 111.769 108.800 -0.094 0.000 2.459 209 G HA2 0.112 4.072 3.960 0.000 0.000 0.685 209 G HA3 0.112 4.072 3.960 0.000 0.000 0.685 209 G C -1.380 173.464 174.900 -0.093 0.000 1.303 209 G CA -0.301 44.703 45.100 -0.160 0.000 0.907 209 G HN 1.257 nan 8.290 nan 0.000 0.632 210 D N -0.470 119.871 120.400 -0.098 0.000 2.280 210 D HA 0.531 5.171 4.640 0.000 0.000 0.243 210 D C 1.373 177.658 176.300 -0.025 0.000 1.129 210 D CA 0.510 54.480 54.000 -0.050 0.000 0.848 210 D CB 1.505 42.277 40.800 -0.048 0.000 1.107 210 D HN 1.208 nan 8.370 nan 0.000 0.471 211 V N 1.028 120.939 119.914 -0.004 0.000 3.451 211 V HA 0.337 4.457 4.120 0.000 0.000 0.288 211 V C 0.670 176.777 176.094 0.022 0.000 1.502 211 V CA -0.532 61.780 62.300 0.019 0.000 1.026 211 V CB -0.571 31.273 31.823 0.034 0.000 0.840 211 V HN 0.258 nan 8.190 nan 0.000 0.437 212 K N 2.360 122.766 120.400 0.010 0.000 2.472 212 K HA 0.092 4.412 4.320 0.000 0.000 0.280 212 K C 0.450 177.057 176.600 0.012 0.000 1.028 212 K CA 1.298 57.591 56.287 0.010 0.000 1.045 212 K CB -0.621 31.881 32.500 0.003 0.000 0.902 212 K HN 0.487 nan 8.250 nan 0.000 0.478 213 D N 1.718 122.128 120.400 0.016 0.000 3.041 213 D HA -0.215 4.425 4.640 0.000 0.000 0.220 213 D C -0.667 175.648 176.300 0.024 0.000 1.157 213 D CA 1.277 55.287 54.000 0.017 0.000 0.876 213 D CB -0.949 39.856 40.800 0.009 0.000 1.107 213 D HN 0.801 nan 8.370 nan 0.000 0.422 214 R N -1.502 119.019 120.500 0.036 0.000 2.808 214 R HA 0.663 5.003 4.340 0.000 0.000 0.272 214 R C -0.428 175.921 176.300 0.082 0.000 0.995 214 R CA -1.012 55.117 56.100 0.050 0.000 0.917 214 R CB 1.363 31.687 30.300 0.039 0.000 1.217 214 R HN -0.134 nan 8.270 nan 0.000 0.471 215 V N 1.431 121.411 119.914 0.110 0.000 2.529 215 V HA 0.268 4.388 4.120 0.000 0.000 0.292 215 V C 0.393 176.597 176.094 0.183 0.000 1.028 215 V CA 0.135 62.540 62.300 0.176 0.000 1.074 215 V CB 0.827 32.785 31.823 0.225 0.000 0.958 215 V HN 0.866 nan 8.190 nan 0.000 0.481 216 A N 7.129 130.073 122.820 0.207 0.000 2.288 216 A HA 0.794 5.114 4.320 0.000 0.000 0.320 216 A C -0.521 177.226 177.584 0.271 0.000 1.217 216 A CA -0.530 51.625 52.037 0.196 0.000 0.840 216 A CB 0.395 19.485 19.000 0.150 0.000 1.179 216 A HN 0.781 nan 8.150 nan 0.000 0.504 217 I N 3.584 124.294 120.570 0.233 0.000 2.359 217 I HA 0.204 4.374 4.170 0.000 0.000 0.284 217 I C -0.552 175.679 176.117 0.190 0.000 1.018 217 I CA -0.247 61.198 61.300 0.242 0.000 1.173 217 I CB 1.270 39.373 38.000 0.171 0.000 1.326 217 I HN 0.514 nan 8.210 nan 0.000 0.462 218 L N 7.202 128.547 121.223 0.204 0.000 2.418 218 L HA 0.286 4.627 4.340 0.000 0.000 0.274 218 L C -0.355 176.574 176.870 0.098 0.000 1.135 218 L CA -0.176 54.759 54.840 0.159 0.000 0.870 218 L CB 0.641 42.817 42.059 0.196 0.000 1.154 218 L HN 0.334 nan 8.230 nan 0.000 0.462 219 V N 2.996 122.957 119.914 0.079 0.000 2.540 219 V HA 0.560 4.680 4.120 0.000 0.000 0.302 219 V C -0.615 175.498 176.094 0.032 0.000 1.035 219 V CA -0.518 61.803 62.300 0.036 0.000 0.873 219 V CB 2.026 33.866 31.823 0.028 0.000 0.992 219 V HN 0.659 nan 8.190 nan 0.000 0.428 220 D N 1.070 121.475 120.400 0.009 0.000 2.599 220 D HA 0.274 4.914 4.640 0.000 0.000 0.252 220 D C 0.282 176.583 176.300 0.002 0.000 1.232 220 D CA -0.326 53.687 54.000 0.020 0.000 0.819 220 D CB 2.213 43.038 40.800 0.041 0.000 1.401 220 D HN 0.607 nan 8.370 nan 0.000 0.429 221 D N 0.562 120.986 120.400 0.039 0.000 2.224 221 D HA -0.038 4.602 4.640 0.000 0.000 0.205 221 D C 0.686 177.030 176.300 0.073 0.000 0.965 221 D CA 0.922 54.956 54.000 0.057 0.000 0.852 221 D CB 0.120 41.009 40.800 0.147 0.000 0.947 221 D HN 0.530 nan 8.370 nan 0.000 0.494 222 M N -2.208 117.430 119.600 0.062 0.000 2.562 222 M HA 0.684 5.164 4.480 0.000 0.000 0.281 222 M C -2.229 174.043 176.300 -0.047 0.000 1.195 222 M CA -1.072 54.235 55.300 0.012 0.000 0.888 222 M CB 2.619 35.257 32.600 0.062 0.000 1.731 222 M HN -0.169 nan 8.290 nan 0.000 0.493 223 A N 1.321 124.048 122.820 -0.155 0.000 2.357 223 A HA 0.642 4.962 4.320 0.000 0.000 0.295 223 A C -0.981 176.483 177.584 -0.200 0.000 1.121 223 A CA -0.410 51.551 52.037 -0.127 0.000 0.742 223 A CB 1.324 20.285 19.000 -0.065 0.000 1.181 223 A HN 0.945 nan 8.150 nan 0.000 0.454 224 D N 1.464 121.818 120.400 -0.077 0.000 2.541 224 D HA -0.034 4.606 4.640 0.000 0.000 0.261 224 D C 2.132 178.453 176.300 0.035 0.000 1.415 224 D CA 2.067 56.030 54.000 -0.061 0.000 1.059 224 D CB 0.100 40.865 40.800 -0.057 0.000 0.971 224 D HN 0.505 nan 8.370 nan 0.000 0.308 225 T N -1.664 112.916 114.554 0.044 0.000 3.085 225 T HA -0.006 4.344 4.350 0.000 0.000 0.263 225 T C 1.474 176.235 174.700 0.103 0.000 1.127 225 T CA 0.862 63.004 62.100 0.071 0.000 1.103 225 T CB -0.848 68.050 68.868 0.050 0.000 0.921 225 T HN 0.412 nan 8.240 nan 0.000 0.510 226 C N 0.564 119.932 119.300 0.114 0.000 4.392 226 C HA -0.154 4.306 4.460 0.000 0.000 0.280 226 C C 2.350 177.413 174.990 0.121 0.000 1.381 226 C CA -0.131 58.972 59.018 0.141 0.000 1.871 226 C CB -2.429 25.427 27.740 0.194 0.000 1.323 226 C HN 0.814 nan 8.230 nan 0.000 0.772 227 G N -0.053 108.812 108.800 0.108 0.000 2.404 227 G HA2 -0.099 3.861 3.960 0.000 0.000 0.215 227 G HA3 -0.099 3.861 3.960 0.000 0.000 0.215 227 G C 1.316 176.342 174.900 0.209 0.000 1.174 227 G CA 1.755 46.931 45.100 0.128 0.000 0.780 227 G HN 0.570 nan 8.290 nan 0.000 0.537 228 T N 1.182 115.846 114.554 0.182 0.000 2.674 228 T HA -0.130 4.220 4.350 0.000 0.000 0.265 228 T C 2.318 177.131 174.700 0.189 0.000 1.039 228 T CA 1.195 63.403 62.100 0.181 0.000 1.150 228 T CB -0.181 68.765 68.868 0.130 0.000 0.864 228 T HN 0.144 nan 8.240 nan 0.000 0.427 229 I N 0.377 121.057 120.570 0.184 0.000 2.361 229 I HA -0.140 4.030 4.170 0.000 0.000 0.251 229 I C 2.298 178.633 176.117 0.362 0.000 1.133 229 I CA 1.009 62.459 61.300 0.249 0.000 1.413 229 I CB -0.123 37.995 38.000 0.196 0.000 1.073 229 I HN 0.320 nan 8.210 nan 0.000 0.424 230 C N -0.523 118.919 119.300 0.237 0.000 2.475 230 C HA -0.082 4.378 4.460 0.000 0.000 0.279 230 C C 2.675 177.610 174.990 -0.092 0.000 1.322 230 C CA 0.279 59.334 59.018 0.062 0.000 1.734 230 C CB -1.293 26.426 27.740 -0.035 0.000 2.005 230 C HN 0.513 nan 8.230 nan 0.000 0.495 231 H N 0.865 119.968 119.070 0.055 0.000 2.357 231 H HA -0.034 4.522 4.556 0.000 0.000 0.301 231 H C 2.453 177.795 175.328 0.024 0.000 1.082 231 H CA 1.742 57.803 56.048 0.023 0.000 1.342 231 H CB -0.619 29.158 29.762 0.026 0.000 1.389 231 H HN 0.482 nan 8.280 nan 0.000 0.511 232 A N 1.279 124.204 122.820 0.175 0.000 1.940 232 A HA -0.140 4.180 4.320 0.000 0.000 0.219 232 A C 2.708 180.345 177.584 0.088 0.000 1.176 232 A CA 1.825 53.943 52.037 0.134 0.000 0.631 232 A CB -0.793 18.303 19.000 0.160 0.000 0.814 232 A HN 0.439 nan 8.150 nan 0.000 0.446 233 A N -0.038 122.807 122.820 0.042 0.000 1.902 233 A HA -0.173 4.147 4.320 0.000 0.000 0.217 233 A C 1.773 179.288 177.584 -0.115 0.000 1.181 233 A CA 1.838 53.816 52.037 -0.099 0.000 0.623 233 A CB -0.554 18.137 19.000 -0.515 0.000 0.818 233 A HN 0.475 nan 8.150 nan 0.000 0.443 234 D N -0.191 120.153 120.400 -0.093 0.000 2.097 234 D HA -0.139 4.501 4.640 0.000 0.000 0.195 234 D C 1.895 178.188 176.300 -0.012 0.000 0.989 234 D CA 1.159 55.125 54.000 -0.056 0.000 0.827 234 D CB -0.218 40.573 40.800 -0.015 0.000 0.966 234 D HN 0.228 nan 8.370 nan 0.000 0.456 235 K N 0.672 121.084 120.400 0.020 0.000 2.097 235 K HA -0.046 4.274 4.320 0.000 0.000 0.206 235 K C 2.330 178.943 176.600 0.023 0.000 1.049 235 K CA 0.385 56.688 56.287 0.027 0.000 0.933 235 K CB -0.447 32.080 32.500 0.044 0.000 0.717 235 K HN 0.220 nan 8.250 nan 0.000 0.442 236 L N 0.565 121.804 121.223 0.027 0.000 2.131 236 L HA -0.156 4.184 4.340 0.000 0.000 0.210 236 L C 2.476 179.355 176.870 0.015 0.000 1.092 236 L CA 0.673 55.533 54.840 0.032 0.000 0.759 236 L CB -0.267 41.825 42.059 0.055 0.000 0.903 236 L HN 0.156 nan 8.230 nan 0.000 0.435 237 L N -0.945 120.272 121.223 -0.009 0.000 2.056 237 L HA -0.169 4.171 4.340 0.000 0.000 0.207 237 L C 2.637 179.501 176.870 -0.009 0.000 1.078 237 L CA 1.226 56.056 54.840 -0.018 0.000 0.749 237 L CB -0.256 41.776 42.059 -0.046 0.000 0.901 237 L HN 0.258 nan 8.230 nan 0.000 0.433 238 S N 0.064 115.760 115.700 -0.006 0.000 2.419 238 S HA -0.099 4.371 4.470 0.000 0.000 0.233 238 S C 1.768 176.369 174.600 0.003 0.000 1.016 238 S CA 1.014 59.214 58.200 -0.002 0.000 0.974 238 S CB -0.159 63.041 63.200 0.001 0.000 0.786 238 S HN 0.488 nan 8.310 nan 0.000 0.492 239 A N 0.400 123.224 122.820 0.008 0.000 2.251 239 A HA 0.531 4.851 4.320 0.000 0.000 0.209 239 A C 1.497 179.087 177.584 0.010 0.000 1.187 239 A CA 0.509 52.551 52.037 0.010 0.000 0.823 239 A CB -0.685 18.324 19.000 0.015 0.000 0.846 239 A HN 0.856 nan 8.150 nan 0.000 0.486 240 G N -1.565 107.241 108.800 0.009 0.000 2.149 240 G HA2 0.114 4.074 3.960 0.000 0.000 0.235 240 G HA3 0.114 4.074 3.960 0.000 0.000 0.235 240 G C 0.337 175.247 174.900 0.018 0.000 1.018 240 G CA 0.213 45.319 45.100 0.010 0.000 0.728 240 G HN 1.566 nan 8.290 nan 0.000 0.508 241 A N -0.082 122.752 122.820 0.024 0.000 2.450 241 A HA 0.679 4.999 4.320 0.000 0.000 0.255 241 A C 1.623 179.230 177.584 0.039 0.000 1.096 241 A CA 1.313 53.374 52.037 0.041 0.000 0.778 241 A CB 0.284 19.317 19.000 0.055 0.000 1.031 241 A HN 0.731 nan 8.150 nan 0.000 0.494 242 T N 2.237 116.823 114.554 0.052 0.000 2.595 242 T HA -0.072 4.278 4.350 0.000 0.000 0.264 242 T C 0.918 175.647 174.700 0.050 0.000 1.058 242 T CA 1.572 63.702 62.100 0.050 0.000 1.166 242 T CB -0.129 68.778 68.868 0.065 0.000 0.863 242 T HN 0.724 nan 8.240 nan 0.000 0.415 243 R N -0.514 120.036 120.500 0.083 0.000 2.698 243 R HA 0.648 4.989 4.340 0.000 0.000 0.275 243 R C -1.796 174.565 176.300 0.101 0.000 1.001 243 R CA -0.552 55.580 56.100 0.053 0.000 0.896 243 R CB 2.889 33.215 30.300 0.045 0.000 1.218 243 R HN 0.088 nan 8.270 nan 0.000 0.462 244 V N 3.603 123.533 119.914 0.027 0.000 2.459 244 V HA 0.522 4.642 4.120 0.000 0.000 0.295 244 V C -1.417 174.758 176.094 0.136 0.000 1.029 244 V CA -0.403 61.980 62.300 0.139 0.000 0.874 244 V CB 1.078 32.964 31.823 0.105 0.000 0.985 244 V HN 0.589 nan 8.190 nan 0.000 0.438 245 Y N 3.978 124.433 120.300 0.259 0.000 2.528 245 Y HA 0.808 5.358 4.550 0.000 0.000 0.335 245 Y C 0.420 176.411 175.900 0.152 0.000 1.093 245 Y CA -0.411 57.824 58.100 0.224 0.000 1.134 245 Y CB 2.165 40.738 38.460 0.189 0.000 1.253 245 Y HN 0.759 nan 8.280 nan 0.000 0.478 246 A N 3.227 126.096 122.820 0.082 0.000 2.335 246 A HA 0.787 5.107 4.320 0.000 0.000 0.304 246 A C -1.250 176.262 177.584 -0.120 0.000 1.118 246 A CA -0.569 51.401 52.037 -0.111 0.000 0.757 246 A CB 0.253 18.914 19.000 -0.565 0.000 1.188 246 A HN 0.692 nan 8.150 nan 0.000 0.460 247 I N 3.572 124.095 120.570 -0.077 0.000 2.410 247 I HA 0.412 4.582 4.170 0.000 0.000 0.286 247 I C -1.179 174.873 176.117 -0.108 0.000 1.009 247 I CA -0.383 60.836 61.300 -0.135 0.000 1.111 247 I CB 1.522 39.438 38.000 -0.140 0.000 1.262 247 I HN 0.499 nan 8.210 nan 0.000 0.443 248 L N 4.625 125.769 121.223 -0.131 0.000 2.386 248 L HA 0.446 4.786 4.340 0.000 0.000 0.271 248 L C 1.120 177.883 176.870 -0.178 0.000 0.993 248 L CA -0.495 54.269 54.840 -0.127 0.000 0.819 248 L CB 2.010 43.996 42.059 -0.122 0.000 1.294 248 L HN 0.554 nan 8.230 nan 0.000 0.414 249 T N -1.193 113.222 114.554 -0.231 0.000 2.770 249 T HA -0.026 4.324 4.350 0.000 0.000 0.263 249 T C 0.635 175.075 174.700 -0.434 0.000 1.039 249 T CA 0.944 62.824 62.100 -0.367 0.000 1.142 249 T CB -0.097 68.485 68.868 -0.477 0.000 0.868 249 T HN 0.494 nan 8.240 nan 0.000 0.435 250 H N 0.695 119.698 119.070 -0.112 0.000 2.597 250 H HA 0.507 5.063 4.556 0.000 0.000 0.303 250 H C 0.250 175.400 175.328 -0.297 0.000 1.057 250 H CA -0.536 55.417 56.048 -0.157 0.000 1.261 250 H CB 0.874 30.567 29.762 -0.115 0.000 1.397 250 H HN 0.384 nan 8.280 nan 0.000 0.461 251 G N 3.799 112.422 108.800 -0.295 0.000 2.857 251 G HA2 0.285 4.245 3.960 0.000 0.000 0.326 251 G HA3 0.285 4.245 3.960 0.000 0.000 0.326 251 G C 0.951 175.366 174.900 -0.808 0.000 0.950 251 G CA -0.381 44.209 45.100 -0.850 0.000 1.400 251 G HN 0.611 nan 8.290 nan 0.000 0.473 252 I N 1.409 121.584 120.570 -0.658 0.000 2.193 252 I HA 0.030 4.200 4.170 0.000 0.000 0.240 252 I C 0.859 176.851 176.117 -0.207 0.000 1.084 252 I CA 0.466 61.566 61.300 -0.334 0.000 1.365 252 I CB -0.337 37.531 38.000 -0.220 0.000 1.064 252 I HN 0.489 nan 8.210 nan 0.000 0.410 253 F N 1.894 121.826 119.950 -0.030 0.000 2.891 253 F HA -0.209 4.318 4.527 0.000 0.000 0.272 253 F C 0.803 176.585 175.800 -0.030 0.000 1.004 253 F CA -0.157 57.826 58.000 -0.028 0.000 0.938 253 F CB -1.743 37.241 39.000 -0.028 0.000 0.939 253 F HN 0.224 nan 8.300 nan 0.000 0.833 254 S N 0.003 115.760 115.700 0.096 0.000 2.654 254 S HA 0.863 5.333 4.470 0.000 0.000 0.283 254 S C 0.876 175.502 174.600 0.044 0.000 1.180 254 S CA -0.097 58.130 58.200 0.045 0.000 1.021 254 S CB 2.070 65.269 63.200 -0.003 0.000 1.018 254 S HN 1.688 nan 8.310 nan 0.000 0.532 255 G N 2.134 110.947 108.800 0.022 0.000 2.561 255 G HA2 -0.243 3.717 3.960 0.000 0.000 0.289 255 G HA3 -0.243 3.717 3.960 0.000 0.000 0.289 255 G C -1.550 173.360 174.900 0.016 0.000 1.169 255 G CA 0.037 45.146 45.100 0.015 0.000 0.980 255 G HN 0.859 nan 8.290 nan 0.000 0.550 256 P HA 0.361 nan 4.420 nan 0.000 0.253 256 P C 1.617 178.934 177.300 0.028 0.000 1.260 256 P CA 1.515 64.625 63.100 0.017 0.000 0.800 256 P CB -0.093 31.618 31.700 0.019 0.000 1.162 257 A N 1.252 124.105 122.820 0.055 0.000 1.903 257 A HA -0.204 4.116 4.320 0.000 0.000 0.219 257 A C 2.102 179.697 177.584 0.018 0.000 1.191 257 A CA 1.577 53.667 52.037 0.088 0.000 0.638 257 A CB -1.191 17.932 19.000 0.206 0.000 0.823 257 A HN 0.073 nan 8.150 nan 0.000 0.451 258 I N 0.865 121.420 120.570 -0.025 0.000 2.226 258 I HA -0.204 3.966 4.170 0.000 0.000 0.245 258 I C 2.914 179.022 176.117 -0.014 0.000 1.100 258 I CA 2.093 63.349 61.300 -0.073 0.000 1.374 258 I CB -1.552 36.407 38.000 -0.068 0.000 1.057 258 I HN 0.571 nan 8.210 nan 0.000 0.413 259 S N 1.012 116.714 115.700 0.003 0.000 2.383 259 S HA -0.161 4.309 4.470 0.000 0.000 0.227 259 S C 2.155 176.764 174.600 0.016 0.000 1.026 259 S CA 0.717 58.929 58.200 0.021 0.000 0.981 259 S CB -0.443 62.765 63.200 0.013 0.000 0.818 259 S HN 0.378 nan 8.310 nan 0.000 0.472 260 R N 0.764 121.273 120.500 0.015 0.000 2.081 260 R HA 0.091 4.431 4.340 0.000 0.000 0.235 260 R C 2.372 178.700 176.300 0.047 0.000 1.131 260 R CA 1.792 57.902 56.100 0.016 0.000 0.960 260 R CB -0.647 29.668 30.300 0.024 0.000 0.856 260 R HN 0.481 nan 8.270 nan 0.000 0.436 261 I N 1.231 121.842 120.570 0.069 0.000 2.179 261 I HA -0.300 3.870 4.170 0.000 0.000 0.242 261 I C 1.843 178.020 176.117 0.100 0.000 1.088 261 I CA 1.144 62.526 61.300 0.137 0.000 1.357 261 I CB -0.455 37.545 38.000 -0.000 0.000 1.051 261 I HN 0.180 nan 8.210 nan 0.000 0.409 262 N N 1.188 119.909 118.700 0.035 0.000 2.149 262 N HA -0.182 4.558 4.740 0.000 0.000 0.188 262 N C 1.537 177.050 175.510 0.006 0.000 1.019 262 N CA 1.407 54.468 53.050 0.018 0.000 0.857 262 N CB -0.613 37.884 38.487 0.016 0.000 0.997 262 N HN 0.377 nan 8.380 nan 0.000 0.426 263 N N 0.676 119.375 118.700 -0.001 0.000 2.396 263 N HA 0.028 4.768 4.740 0.000 0.000 0.180 263 N C 0.523 175.997 175.510 -0.060 0.000 1.028 263 N CA 0.245 53.279 53.050 -0.026 0.000 0.893 263 N CB -0.128 38.344 38.487 -0.026 0.000 0.967 263 N HN 0.223 nan 8.380 nan 0.000 0.440 264 A N 0.060 122.839 122.820 -0.068 0.000 2.280 264 A HA 0.213 4.533 4.320 0.000 0.000 0.268 264 A C 1.381 178.832 177.584 -0.221 0.000 1.111 264 A CA -0.165 51.752 52.037 -0.200 0.000 0.814 264 A CB 0.188 19.007 19.000 -0.301 0.000 1.093 264 A HN 0.523 nan 8.150 nan 0.000 0.498 265 C N -1.839 117.235 119.300 -0.377 0.000 2.625 265 C HA 0.498 4.958 4.460 0.000 0.000 0.285 265 C C 0.435 175.288 174.990 -0.229 0.000 1.279 265 C CA -0.969 57.895 59.018 -0.257 0.000 1.698 265 C CB -2.652 24.951 27.740 -0.228 0.000 1.821 265 C HN 0.438 nan 8.230 nan 0.000 0.600 266 F N 2.301 122.207 119.950 -0.073 0.000 2.608 266 F HA 0.148 4.675 4.527 0.000 0.000 0.380 266 F C 1.883 177.590 175.800 -0.155 0.000 1.083 266 F CA 0.423 58.359 58.000 -0.106 0.000 1.266 266 F CB 0.527 39.485 39.000 -0.071 0.000 1.076 266 F HN 0.216 nan 8.300 nan 0.000 0.574 267 E N 2.731 122.873 120.200 -0.098 0.000 2.106 267 E HA 0.087 4.437 4.350 0.000 0.000 0.192 267 E C -0.150 176.386 176.600 -0.106 0.000 0.984 267 E CA 1.106 57.365 56.400 -0.236 0.000 0.806 267 E CB 0.246 29.557 29.700 -0.649 0.000 0.750 267 E HN 0.623 nan 8.360 nan 0.000 0.458 268 A N -0.911 121.866 122.820 -0.071 0.000 2.594 268 A HA 0.565 4.885 4.320 0.000 0.000 0.296 268 A C -1.637 175.946 177.584 -0.001 0.000 1.061 268 A CA -0.614 51.471 52.037 0.080 0.000 0.689 268 A CB 1.703 20.890 19.000 0.311 0.000 1.280 268 A HN -0.034 nan 8.150 nan 0.000 0.406 269 V N 1.963 121.815 119.914 -0.102 0.000 2.378 269 V HA 0.508 4.628 4.120 0.000 0.000 0.288 269 V C -0.397 175.587 176.094 -0.183 0.000 1.016 269 V CA -0.510 61.660 62.300 -0.216 0.000 0.840 269 V CB 1.358 33.001 31.823 -0.300 0.000 0.994 269 V HN 0.712 nan 8.190 nan 0.000 0.431 270 V N 6.240 125.993 119.914 -0.267 0.000 2.398 270 V HA 0.695 4.815 4.120 0.000 0.000 0.286 270 V C -0.026 175.925 176.094 -0.239 0.000 1.026 270 V CA -0.510 61.558 62.300 -0.386 0.000 0.868 270 V CB 1.656 32.954 31.823 -0.875 0.000 0.982 270 V HN 0.735 nan 8.190 nan 0.000 0.443 271 V N 1.325 121.145 119.914 -0.156 0.000 3.102 271 V HA 0.886 5.006 4.120 0.000 0.000 0.312 271 V C 0.137 176.165 176.094 -0.109 0.000 1.135 271 V CA -0.405 61.835 62.300 -0.100 0.000 1.022 271 V CB 1.878 33.713 31.823 0.020 0.000 1.056 271 V HN 0.878 nan 8.190 nan 0.000 0.436 272 T N -1.004 113.484 114.554 -0.110 0.000 2.849 272 T HA 0.325 4.676 4.350 0.000 0.000 0.276 272 T C 0.558 175.241 174.700 -0.029 0.000 0.971 272 T CA -0.028 62.026 62.100 -0.077 0.000 0.949 272 T CB 0.740 69.550 68.868 -0.097 0.000 1.093 272 T HN 0.716 nan 8.240 nan 0.000 0.545 273 N N 0.163 118.859 118.700 -0.006 0.000 2.434 273 N HA 0.039 4.779 4.740 0.000 0.000 0.196 273 N C 1.814 177.346 175.510 0.036 0.000 1.183 273 N CA 0.637 53.702 53.050 0.025 0.000 0.849 273 N CB -0.639 37.869 38.487 0.035 0.000 0.992 273 N HN 0.834 nan 8.380 nan 0.000 0.460 274 T N -2.560 112.013 114.554 0.032 0.000 2.915 274 T HA 0.041 4.391 4.350 0.000 0.000 0.269 274 T C 0.897 175.607 174.700 0.017 0.000 1.071 274 T CA 0.809 62.949 62.100 0.067 0.000 1.132 274 T CB 0.209 69.194 68.868 0.194 0.000 0.878 274 T HN 0.040 nan 8.240 nan 0.000 0.479 275 I N 1.494 122.059 120.570 -0.009 0.000 2.608 275 I HA 0.432 4.602 4.170 0.000 0.000 0.295 275 I C -2.716 173.378 176.117 -0.039 0.000 1.049 275 I CA -3.354 57.904 61.300 -0.071 0.000 1.063 275 I CB 2.424 40.381 38.000 -0.072 0.000 1.248 275 I HN -0.182 nan 8.210 nan 0.000 0.424 276 P HA 0.053 nan 4.420 nan 0.000 0.264 276 P C -0.456 176.875 177.300 0.052 0.000 1.193 276 P CA -0.029 63.084 63.100 0.021 0.000 0.763 276 P CB 0.524 32.241 31.700 0.029 0.000 0.810 277 Q N 1.702 121.546 119.800 0.074 0.000 2.245 277 Q HA 0.023 4.363 4.340 0.000 0.000 0.250 277 Q C 1.262 177.303 176.000 0.068 0.000 0.830 277 Q CA 0.348 56.206 55.803 0.093 0.000 0.950 277 Q CB 0.117 28.917 28.738 0.104 0.000 1.124 277 Q HN 0.437 nan 8.270 nan 0.000 0.502 278 E N 1.950 122.186 120.200 0.060 0.000 2.086 278 E HA -0.218 4.132 4.350 0.000 0.000 0.200 278 E C 1.599 178.225 176.600 0.043 0.000 1.012 278 E CA 1.613 58.042 56.400 0.048 0.000 0.812 278 E CB -0.144 29.585 29.700 0.049 0.000 0.743 278 E HN 0.245 nan 8.360 nan 0.000 0.453 279 D N 0.271 120.698 120.400 0.047 0.000 2.123 279 D HA -0.157 4.483 4.640 0.000 0.000 0.196 279 D C 1.512 177.837 176.300 0.043 0.000 0.992 279 D CA 1.127 55.152 54.000 0.042 0.000 0.833 279 D CB 0.104 40.926 40.800 0.038 0.000 0.954 279 D HN 0.130 nan 8.370 nan 0.000 0.455 280 K N -0.582 119.843 120.400 0.040 0.000 2.243 280 K HA 0.092 4.412 4.320 0.000 0.000 0.201 280 K C 2.281 178.877 176.600 -0.007 0.000 1.051 280 K CA 0.262 56.559 56.287 0.016 0.000 0.970 280 K CB 0.113 32.622 32.500 0.016 0.000 0.755 280 K HN 0.167 nan 8.250 nan 0.000 0.465 281 M N 0.710 120.312 119.600 0.003 0.000 2.296 281 M HA -0.137 4.343 4.480 0.000 0.000 0.265 281 M C 1.664 177.966 176.300 0.004 0.000 1.064 281 M CA 1.476 56.772 55.300 -0.007 0.000 1.109 281 M CB -0.132 32.473 32.600 0.009 0.000 1.396 281 M HN 0.025 nan 8.290 nan 0.000 0.430 282 K N -0.948 119.468 120.400 0.027 0.000 2.148 282 K HA -0.129 4.191 4.320 0.000 0.000 0.204 282 K C 1.754 178.372 176.600 0.029 0.000 1.050 282 K CA 0.832 57.137 56.287 0.029 0.000 0.942 282 K CB -0.085 32.443 32.500 0.046 0.000 0.724 282 K HN 0.387 nan 8.250 nan 0.000 0.446 283 H N -1.413 117.638 119.070 -0.032 0.000 2.586 283 H HA 0.138 4.695 4.556 0.000 0.000 0.273 283 H C -0.745 174.550 175.328 -0.055 0.000 0.997 283 H CA 0.141 56.167 56.048 -0.037 0.000 1.177 283 H CB 0.551 30.293 29.762 -0.033 0.000 1.471 283 H HN 0.043 nan 8.280 nan 0.000 0.538 284 C N 0.788 120.088 119.300 0.001 0.000 2.660 284 C HA 0.252 4.712 4.460 0.000 0.000 0.336 284 C C 1.746 176.702 174.990 -0.056 0.000 1.058 284 C CA -0.415 58.573 59.018 -0.049 0.000 1.368 284 C CB 0.067 27.739 27.740 -0.113 0.000 1.884 284 C HN 0.469 nan 8.230 nan 0.000 0.454 285 S N 3.004 118.677 115.700 -0.046 0.000 2.428 285 S HA -0.108 4.362 4.470 0.000 0.000 0.230 285 S C 1.947 176.540 174.600 -0.012 0.000 1.014 285 S CA 1.723 59.907 58.200 -0.027 0.000 0.957 285 S CB -0.048 63.137 63.200 -0.025 0.000 0.784 285 S HN 0.904 nan 8.310 nan 0.000 0.499 286 K N 0.431 120.819 120.400 -0.019 0.000 2.459 286 K HA 0.156 4.476 4.320 0.000 0.000 0.193 286 K C 0.291 176.878 176.600 -0.022 0.000 1.030 286 K CA 0.182 56.469 56.287 0.000 0.000 1.026 286 K CB -0.227 32.283 32.500 0.017 0.000 0.809 286 K HN 0.346 nan 8.250 nan 0.000 0.504 287 I N 2.927 123.459 120.570 -0.063 0.000 2.533 287 I HA -0.008 4.162 4.170 0.000 0.000 0.284 287 I C -0.006 176.098 176.117 -0.022 0.000 1.109 287 I CA 0.101 61.353 61.300 -0.080 0.000 1.412 287 I CB 0.811 38.728 38.000 -0.137 0.000 1.396 287 I HN 0.237 nan 8.210 nan 0.000 0.543 288 Q N 5.493 125.274 119.800 -0.032 0.000 2.365 288 Q HA 0.609 4.949 4.340 0.000 0.000 0.269 288 Q C -0.995 174.970 176.000 -0.058 0.000 1.061 288 Q CA -0.903 54.899 55.803 -0.001 0.000 0.816 288 Q CB 3.267 32.052 28.738 0.079 0.000 1.325 288 Q HN 0.590 nan 8.270 nan 0.000 0.446 289 V N -0.296 119.612 119.914 -0.011 0.000 2.513 289 V HA 0.631 4.751 4.120 0.000 0.000 0.299 289 V C -0.520 175.565 176.094 -0.015 0.000 1.035 289 V CA -0.801 61.484 62.300 -0.025 0.000 0.889 289 V CB 1.164 32.995 31.823 0.014 0.000 0.988 289 V HN 0.678 nan 8.190 nan 0.000 0.440 290 I N 3.785 124.324 120.570 -0.051 0.000 2.325 290 I HA 0.322 4.492 4.170 0.000 0.000 0.291 290 I C 0.032 176.150 176.117 0.003 0.000 1.019 290 I CA -0.144 61.151 61.300 -0.008 0.000 1.302 290 I CB 1.139 39.117 38.000 -0.037 0.000 1.401 290 I HN 0.764 nan 8.210 nan 0.000 0.485 291 D N 6.807 127.221 120.400 0.024 0.000 2.371 291 D HA 0.150 4.790 4.640 0.000 0.000 0.256 291 D C 0.402 176.712 176.300 0.017 0.000 1.193 291 D CA -0.124 53.890 54.000 0.023 0.000 0.881 291 D CB 0.912 41.729 40.800 0.028 0.000 1.143 291 D HN 0.448 nan 8.370 nan 0.000 0.473 292 I N 0.812 121.391 120.570 0.014 0.000 3.974 292 I HA 0.182 4.352 4.170 0.000 0.000 0.334 292 I C 1.571 177.698 176.117 0.016 0.000 1.437 292 I CA -0.244 61.063 61.300 0.011 0.000 1.113 292 I CB -0.358 37.643 38.000 0.002 0.000 1.063 292 I HN 0.260 nan 8.210 nan 0.000 0.400 293 S N 1.086 116.797 115.700 0.018 0.000 2.400 293 S HA -0.234 4.236 4.470 0.000 0.000 0.232 293 S C 1.872 176.474 174.600 0.004 0.000 1.025 293 S CA 1.561 59.769 58.200 0.013 0.000 0.993 293 S CB -0.545 62.661 63.200 0.011 0.000 0.808 293 S HN 0.531 nan 8.310 nan 0.000 0.478 294 M N 2.244 121.848 119.600 0.007 0.000 2.200 294 M HA 0.213 4.693 4.480 0.000 0.000 0.265 294 M C 1.766 178.070 176.300 0.008 0.000 1.066 294 M CA 1.129 56.433 55.300 0.006 0.000 1.127 294 M CB -0.889 31.718 32.600 0.011 0.000 1.379 294 M HN 0.384 nan 8.290 nan 0.000 0.420 295 I N -0.665 119.911 120.570 0.010 0.000 2.179 295 I HA -0.325 3.845 4.170 0.000 0.000 0.242 295 I C 2.168 178.290 176.117 0.010 0.000 1.088 295 I CA 1.272 62.579 61.300 0.012 0.000 1.357 295 I CB -0.707 37.302 38.000 0.015 0.000 1.051 295 I HN 0.291 nan 8.210 nan 0.000 0.409 296 L N 0.603 121.830 121.223 0.007 0.000 2.044 296 L HA -0.123 4.217 4.340 0.000 0.000 0.205 296 L C 2.934 179.790 176.870 -0.023 0.000 1.075 296 L CA 1.240 56.080 54.840 0.001 0.000 0.747 296 L CB -0.764 41.302 42.059 0.012 0.000 0.903 296 L HN 0.210 nan 8.230 nan 0.000 0.435 297 A N -0.015 122.786 122.820 -0.031 0.000 1.908 297 A HA -0.275 4.046 4.320 0.000 0.000 0.218 297 A C 2.188 179.736 177.584 -0.060 0.000 1.181 297 A CA 2.111 54.112 52.037 -0.061 0.000 0.627 297 A CB -0.483 18.488 19.000 -0.048 0.000 0.818 297 A HN 0.391 nan 8.150 nan 0.000 0.445 298 E N -0.016 120.170 120.200 -0.024 0.000 2.106 298 E HA 0.018 4.368 4.350 0.000 0.000 0.192 298 E C 1.992 178.591 176.600 -0.002 0.000 0.984 298 E CA 1.329 57.726 56.400 -0.004 0.000 0.806 298 E CB -0.424 29.293 29.700 0.028 0.000 0.750 298 E HN 0.476 nan 8.360 nan 0.000 0.458 299 A N 0.209 123.028 122.820 -0.002 0.000 1.969 299 A HA -0.092 4.228 4.320 0.000 0.000 0.218 299 A C 2.245 179.835 177.584 0.011 0.000 1.169 299 A CA 1.201 53.246 52.037 0.014 0.000 0.635 299 A CB -0.528 18.487 19.000 0.025 0.000 0.810 299 A HN 0.331 nan 8.150 nan 0.000 0.445 300 I N -1.438 119.088 120.570 -0.074 0.000 2.233 300 I HA -0.180 3.990 4.170 0.000 0.000 0.243 300 I C 2.716 178.708 176.117 -0.207 0.000 1.093 300 I CA 1.216 62.368 61.300 -0.247 0.000 1.380 300 I CB -0.299 37.407 38.000 -0.491 0.000 1.067 300 I HN 0.301 nan 8.210 nan 0.000 0.413 301 R N 0.950 121.369 120.500 -0.134 0.000 2.091 301 R HA -0.160 4.180 4.340 0.000 0.000 0.238 301 R C 2.462 178.788 176.300 0.043 0.000 1.136 301 R CA 1.585 57.657 56.100 -0.048 0.000 0.959 301 R CB -0.065 30.209 30.300 -0.044 0.000 0.856 301 R HN 0.275 nan 8.270 nan 0.000 0.437 302 R N -1.084 119.435 120.500 0.032 0.000 2.090 302 R HA -0.026 4.314 4.340 0.000 0.000 0.228 302 R C 2.232 178.581 176.300 0.082 0.000 1.110 302 R CA 1.677 57.804 56.100 0.045 0.000 0.973 302 R CB -0.212 30.103 30.300 0.025 0.000 0.869 302 R HN 0.197 nan 8.270 nan 0.000 0.440 303 T N -0.327 114.309 114.554 0.137 0.000 2.746 303 T HA -0.202 4.148 4.350 0.000 0.000 0.267 303 T C 1.557 176.402 174.700 0.241 0.000 1.039 303 T CA 1.814 64.052 62.100 0.230 0.000 1.142 303 T CB -0.316 68.792 68.868 0.401 0.000 0.866 303 T HN 0.414 nan 8.240 nan 0.000 0.444 304 H N 1.512 120.678 119.070 0.160 0.000 2.357 304 H HA 0.085 4.641 4.556 0.000 0.000 0.301 304 H C 1.952 177.328 175.328 0.081 0.000 1.082 304 H CA 1.329 57.472 56.048 0.158 0.000 1.342 304 H CB -0.049 29.776 29.762 0.105 0.000 1.389 304 H HN 0.134 nan 8.280 nan 0.000 0.511 305 N N -0.310 118.413 118.700 0.039 0.000 2.412 305 N HA 0.047 4.787 4.740 0.000 0.000 0.184 305 N C 0.957 176.444 175.510 -0.037 0.000 1.101 305 N CA 0.938 53.971 53.050 -0.029 0.000 0.881 305 N CB 0.496 39.001 38.487 0.031 0.000 0.969 305 N HN 0.604 nan 8.380 nan 0.000 0.459 306 G N 1.383 110.174 108.800 -0.015 0.000 2.153 306 G HA2 -0.307 3.653 3.960 0.000 0.000 0.252 306 G HA3 -0.307 3.653 3.960 0.000 0.000 0.252 306 G C 0.009 174.902 174.900 -0.012 0.000 0.994 306 G CA 0.580 45.671 45.100 -0.016 0.000 0.698 306 G HN 0.467 nan 8.290 nan 0.000 0.521 307 E N 0.715 120.912 120.200 -0.005 0.000 2.319 307 E HA 0.600 4.950 4.350 0.000 0.000 0.268 307 E C 0.877 177.468 176.600 -0.016 0.000 1.050 307 E CA 0.158 56.549 56.400 -0.016 0.000 0.878 307 E CB 0.854 30.542 29.700 -0.020 0.000 1.066 307 E HN 0.499 nan 8.360 nan 0.000 0.406 308 S N 2.206 117.889 115.700 -0.029 0.000 2.575 308 S HA -0.007 4.463 4.470 0.000 0.000 0.295 308 S C 0.577 175.150 174.600 -0.045 0.000 1.267 308 S CA -0.223 57.956 58.200 -0.036 0.000 1.074 308 S CB 0.110 63.290 63.200 -0.034 0.000 0.829 308 S HN 0.426 nan 8.310 nan 0.000 0.497 309 V N 5.005 124.860 119.914 -0.098 0.000 3.644 309 V HA 0.010 4.130 4.120 0.000 0.000 0.267 309 V C 2.252 178.032 176.094 -0.524 0.000 1.277 309 V CA 0.878 63.072 62.300 -0.177 0.000 1.096 309 V CB -0.181 31.587 31.823 -0.091 0.000 0.828 309 V HN 1.001 nan 8.190 nan 0.000 0.446 310 S N 0.151 115.534 115.700 -0.528 0.000 2.447 310 S HA -0.247 4.223 4.470 0.000 0.000 0.233 310 S C 1.947 176.279 174.600 -0.447 0.000 1.006 310 S CA 1.260 58.961 58.200 -0.831 0.000 0.957 310 S CB -0.703 62.359 63.200 -0.231 0.000 0.773 310 S HN 0.643 nan 8.310 nan 0.000 0.507 311 Y N 2.464 122.590 120.300 -0.290 0.000 2.193 311 Y HA -0.046 4.504 4.550 0.000 0.000 0.285 311 Y C 1.735 177.573 175.900 -0.104 0.000 1.166 311 Y CA 1.404 59.420 58.100 -0.140 0.000 1.181 311 Y CB -0.497 37.905 38.460 -0.097 0.000 0.976 311 Y HN 0.273 nan 8.280 nan 0.000 0.520 312 L N -0.731 120.306 121.223 -0.309 0.000 2.376 312 L HA -0.057 4.283 4.340 0.000 0.000 0.219 312 L C 1.051 177.925 176.870 0.006 0.000 1.133 312 L CA -0.037 54.657 54.840 -0.244 0.000 0.816 312 L CB -0.557 41.440 42.059 -0.103 0.000 0.933 312 L HN 0.076 nan 8.230 nan 0.000 0.449 313 F N 0.000 119.963 119.950 0.022 0.000 2.286 313 F HA 0.000 4.527 4.527 0.000 0.000 0.279 313 F CA 0.000 58.108 58.000 0.179 0.000 1.383 313 F CB 0.000 39.143 39.000 0.238 0.000 1.145 313 F HN 0.000 nan 8.300 nan 0.000 0.574