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 1kyh_1_A DATA FIRST_RESID 2 DATA SEQUENCE NVPFWTEEHV RATLPERXXX XXXXTYGTAL LLAGSDDXPG AALLAGLGAX DATA SEQUENCE RSGLGKLVIG TSENVIPLIV PVLPEATYWR DGWKKAADAQ LEETYRAIAI DATA SEQUENCE GPGLPQTESV QQAVDHVLTA DCPVILDAGA LAKRTYPKRE GPVILTPHPG DATA SEQUENCE EFFRXTGVPV NELQKKRAEY AKEWAAQLQT VIVLKGNQTV IAFPDGDCWL DATA SEQUENCE NPTGNGALAK GGTGDTLTGX ILGXLCCHED PKHAVLNAVY LHGACAELWT DATA SEQUENCE DEHSAHTLLA HELSDILPRV WKRFE 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.430 175.510 -0.134 0.000 1.280 2 N CA 0.000 52.996 53.050 -0.090 0.000 0.885 2 N CB 0.000 38.435 38.487 -0.087 0.000 1.341 3 V N 3.761 123.573 119.914 -0.170 0.000 2.521 3 V HA 0.215 4.328 4.120 -0.012 0.000 0.286 3 V C -1.625 174.304 176.094 -0.275 0.000 1.034 3 V CA -0.521 61.646 62.300 -0.222 0.000 1.045 3 V CB 0.359 32.062 31.823 -0.200 0.000 0.974 3 V HN 0.474 nan 8.190 nan 0.000 0.480 4 P HA 0.288 nan 4.420 nan 0.000 0.274 4 P C -0.861 176.501 177.300 0.104 0.000 1.231 4 P CA -0.401 62.641 63.100 -0.096 0.000 0.790 4 P CB 0.697 32.313 31.700 -0.140 0.000 0.951 5 F N 0.405 120.582 119.950 0.377 0.000 2.375 5 F HA 0.229 4.749 4.527 -0.012 0.000 0.333 5 F C 0.887 177.088 175.800 0.669 0.000 1.104 5 F CA -0.219 58.056 58.000 0.458 0.000 1.149 5 F CB 0.658 39.841 39.000 0.305 0.000 1.190 5 F HN 0.345 nan 8.300 nan 0.000 0.533 6 W N 5.833 127.479 121.300 0.578 0.000 2.433 6 W HA 0.229 4.882 4.660 -0.011 0.000 0.331 6 W C -0.299 176.425 176.519 0.342 0.000 1.110 6 W CA -0.709 56.736 57.345 0.167 0.000 1.450 6 W CB 0.813 30.209 29.460 -0.107 0.000 1.348 6 W HN 0.635 nan 8.180 nan 0.000 0.415 7 T N 0.604 115.235 114.554 0.128 0.000 2.847 7 T HA 0.080 4.423 4.350 -0.012 0.000 0.279 7 T C 1.145 175.651 174.700 -0.323 0.000 0.984 7 T CA -0.306 61.822 62.100 0.046 0.000 0.988 7 T CB 1.749 70.653 68.868 0.061 0.000 1.040 7 T HN 0.621 nan 8.240 nan 0.000 0.528 8 E N 0.229 120.356 120.200 -0.121 0.000 2.130 8 E HA -0.265 4.078 4.350 -0.012 0.000 0.196 8 E C 1.590 178.048 176.600 -0.238 0.000 0.998 8 E CA 1.597 57.914 56.400 -0.137 0.000 0.806 8 E CB -0.152 29.659 29.700 0.185 0.000 0.738 8 E HN 0.734 nan 8.360 nan 0.000 0.459 9 E N 0.170 120.204 120.200 -0.277 0.000 2.058 9 E HA -0.193 4.150 4.350 -0.012 0.000 0.194 9 E C 2.062 178.362 176.600 -0.500 0.000 0.997 9 E CA 1.512 57.704 56.400 -0.346 0.000 0.801 9 E CB -0.338 29.128 29.700 -0.390 0.000 0.746 9 E HN 0.467 nan 8.360 nan 0.000 0.450 10 H N -0.489 118.182 119.070 -0.665 0.000 2.357 10 H HA -0.019 4.530 4.556 -0.012 0.000 0.301 10 H C 2.214 176.994 175.328 -0.914 0.000 1.082 10 H CA 1.360 56.758 56.048 -1.083 0.000 1.342 10 H CB -0.383 28.017 29.762 -2.270 0.000 1.389 10 H HN 0.039 nan 8.280 nan 0.000 0.511 11 V N 1.299 120.759 119.914 -0.758 0.000 2.261 11 V HA -0.262 3.851 4.120 -0.012 0.000 0.246 11 V C 2.593 178.549 176.094 -0.229 0.000 1.047 11 V CA 1.766 63.783 62.300 -0.471 0.000 1.015 11 V CB -0.423 30.916 31.823 -0.807 0.000 0.642 11 V HN 0.329 nan 8.190 nan 0.000 0.446 12 R N 0.175 120.581 120.500 -0.156 0.000 2.105 12 R HA -0.135 4.198 4.340 -0.012 0.000 0.239 12 R C 2.247 178.514 176.300 -0.056 0.000 1.135 12 R CA 1.533 57.613 56.100 -0.033 0.000 0.967 12 R CB -0.535 29.755 30.300 -0.016 0.000 0.861 12 R HN 0.547 nan 8.270 nan 0.000 0.442 13 A N 0.202 122.949 122.820 -0.122 0.000 2.167 13 A HA -0.062 4.251 4.320 -0.012 0.000 0.214 13 A C 1.860 179.405 177.584 -0.066 0.000 1.151 13 A CA 1.416 53.399 52.037 -0.091 0.000 0.735 13 A CB -0.142 18.784 19.000 -0.123 0.000 0.802 13 A HN 0.467 nan 8.150 nan 0.000 0.467 14 T N -3.407 111.100 114.554 -0.078 0.000 2.959 14 T HA 0.394 4.737 4.350 -0.012 0.000 0.254 14 T C 0.513 175.257 174.700 0.074 0.000 1.003 14 T CA -0.340 61.741 62.100 -0.032 0.000 0.950 14 T CB -0.392 68.355 68.868 -0.202 0.000 1.090 14 T HN 0.143 nan 8.240 nan 0.000 0.503 15 L N 3.816 125.069 121.223 0.050 0.000 2.485 15 L HA 0.294 4.627 4.340 -0.012 0.000 0.275 15 L C -1.754 175.119 176.870 0.006 0.000 1.207 15 L CA -1.645 53.217 54.840 0.037 0.000 0.855 15 L CB 0.238 42.339 42.059 0.069 0.000 1.114 15 L HN 0.183 nan 8.230 nan 0.000 0.485 16 P HA 0.121 nan 4.420 nan 0.000 0.278 16 P C -1.140 176.218 177.300 0.096 0.000 1.238 16 P CA -0.548 62.548 63.100 -0.007 0.000 0.794 16 P CB 1.282 32.937 31.700 -0.074 0.000 0.955 17 E N 2.040 122.293 120.200 0.088 0.000 2.146 17 E HA 0.229 4.572 4.350 -0.012 0.000 0.282 17 E C 0.183 176.842 176.600 0.097 0.000 0.989 17 E CA -0.654 55.794 56.400 0.080 0.000 0.799 17 E CB 0.652 30.392 29.700 0.066 0.000 1.088 17 E HN 0.241 nan 8.360 nan 0.000 0.397 27 Y N 1.820 122.131 120.300 0.019 0.000 2.495 27 Y HA 0.467 5.010 4.550 -0.012 0.000 0.293 27 Y C 1.581 177.508 175.900 0.044 0.000 1.186 27 Y CA 0.735 58.854 58.100 0.032 0.000 1.266 27 Y CB -0.142 38.335 38.460 0.029 0.000 1.101 27 Y HN 1.145 nan 8.280 nan 0.000 0.517 28 G N 0.386 109.251 108.800 0.109 0.000 2.757 28 G HA2 -0.208 3.745 3.960 -0.012 0.000 0.686 28 G HA3 -0.208 3.745 3.960 -0.012 0.000 0.686 28 G C -0.434 174.539 174.900 0.121 0.000 1.452 28 G CA -0.438 44.723 45.100 0.102 0.000 0.922 28 G HN 0.130 nan 8.290 nan 0.000 0.588 29 T N 1.449 116.075 114.554 0.120 0.000 2.771 29 T HA 0.754 5.097 4.350 -0.012 0.000 0.281 29 T C 0.682 175.534 174.700 0.253 0.000 0.982 29 T CA 0.575 62.774 62.100 0.164 0.000 0.978 29 T CB 1.599 70.554 68.868 0.145 0.000 0.930 29 T HN 1.712 nan 8.240 nan 0.000 0.447 30 A N 2.901 125.831 122.820 0.183 0.000 2.320 30 A HA 0.857 5.170 4.320 -0.012 0.000 0.334 30 A C -0.976 176.583 177.584 -0.041 0.000 1.147 30 A CA -0.726 51.375 52.037 0.106 0.000 0.820 30 A CB 0.903 19.941 19.000 0.064 0.000 1.218 30 A HN 0.704 nan 8.150 nan 0.000 0.482 31 L N 1.676 122.736 121.223 -0.273 0.000 2.333 31 L HA 0.725 5.058 4.340 -0.012 0.000 0.280 31 L C -1.319 175.449 176.870 -0.170 0.000 1.004 31 L CA -0.582 53.987 54.840 -0.452 0.000 0.820 31 L CB 1.593 43.009 42.059 -1.070 0.000 1.247 31 L HN 0.626 nan 8.230 nan 0.000 0.416 32 L N 6.255 127.437 121.223 -0.068 0.000 2.316 32 L HA 0.555 4.888 4.340 -0.012 0.000 0.280 32 L C -1.526 175.371 176.870 0.044 0.000 1.006 32 L CA -0.166 54.668 54.840 -0.009 0.000 0.836 32 L CB 1.230 43.292 42.059 0.005 0.000 1.221 32 L HN 0.584 nan 8.230 nan 0.000 0.418 33 L N 6.331 127.580 121.223 0.044 0.000 2.272 33 L HA 0.858 5.191 4.340 -0.012 0.000 0.284 33 L C -0.052 176.801 176.870 -0.029 0.000 1.045 33 L CA -0.211 54.682 54.840 0.089 0.000 0.842 33 L CB 0.681 42.818 42.059 0.130 0.000 1.224 33 L HN 0.865 nan 8.230 nan 0.000 0.430 34 A N 2.280 125.077 122.820 -0.037 0.000 2.599 34 A HA 0.866 5.179 4.320 -0.012 0.000 0.290 34 A C -0.219 177.291 177.584 -0.123 0.000 1.101 34 A CA -0.144 51.799 52.037 -0.157 0.000 0.674 34 A CB 1.525 20.482 19.000 -0.073 0.000 1.277 34 A HN 0.827 nan 8.150 nan 0.000 0.419 35 G N -0.149 108.545 108.800 -0.177 0.000 3.137 35 G HA2 0.476 4.429 3.960 -0.012 0.000 0.686 35 G HA3 0.476 4.429 3.960 -0.012 0.000 0.686 35 G C -0.195 174.705 174.900 -0.001 0.000 0.988 35 G CA 0.468 45.529 45.100 -0.065 0.000 0.789 35 G HN 2.485 nan 8.290 nan 0.000 0.544 36 S N 0.828 116.535 115.700 0.012 0.000 2.661 36 S HA 0.743 5.206 4.470 -0.012 0.000 0.285 36 S C 0.705 175.364 174.600 0.097 0.000 1.138 36 S CA 0.143 58.430 58.200 0.146 0.000 0.855 36 S CB 2.079 65.325 63.200 0.075 0.000 1.136 36 S HN 0.444 nan 8.310 nan 0.000 0.484 37 D N 1.216 121.684 120.400 0.113 0.000 2.133 37 D HA -0.044 4.589 4.640 -0.012 0.000 0.192 37 D C 0.234 176.554 176.300 0.034 0.000 1.001 37 D CA 1.846 55.883 54.000 0.061 0.000 0.844 37 D CB -0.261 40.571 40.800 0.054 0.000 0.944 37 D HN 0.558 nan 8.370 nan 0.000 0.447 41 G N 1.405 110.207 108.800 0.004 0.000 2.475 41 G HA2 -0.115 3.838 3.960 -0.012 0.000 0.220 41 G HA3 -0.115 3.838 3.960 -0.012 0.000 0.220 41 G C 1.592 176.498 174.900 0.010 0.000 1.125 41 G CA 1.783 46.887 45.100 0.008 0.000 0.755 41 G HN 0.582 nan 8.290 nan 0.000 0.565 42 A N 1.066 123.885 122.820 -0.002 0.000 1.978 42 A HA 0.191 4.504 4.320 -0.012 0.000 0.220 42 A C 2.792 180.376 177.584 0.001 0.000 1.170 42 A CA 2.295 54.328 52.037 -0.007 0.000 0.636 42 A CB -0.662 18.318 19.000 -0.034 0.000 0.810 42 A HN 0.825 nan 8.150 nan 0.000 0.448 43 A N -0.770 122.054 122.820 0.008 0.000 1.930 43 A HA 0.050 4.363 4.320 -0.012 0.000 0.217 43 A C 2.086 179.701 177.584 0.052 0.000 1.175 43 A CA 1.619 53.676 52.037 0.033 0.000 0.627 43 A CB -0.481 18.555 19.000 0.061 0.000 0.815 43 A HN 0.644 nan 8.150 nan 0.000 0.443 44 L N -0.223 121.029 121.223 0.048 0.000 2.072 44 L HA -0.019 4.314 4.340 -0.012 0.000 0.205 44 L C 2.232 179.130 176.870 0.047 0.000 1.079 44 L CA 1.522 56.392 54.840 0.050 0.000 0.752 44 L CB -0.643 41.435 42.059 0.031 0.000 0.906 44 L HN 0.386 nan 8.230 nan 0.000 0.436 45 L N -0.534 120.715 121.223 0.043 0.000 2.017 45 L HA -0.191 4.142 4.340 -0.012 0.000 0.208 45 L C 2.643 179.542 176.870 0.049 0.000 1.073 45 L CA 1.378 56.251 54.840 0.054 0.000 0.745 45 L CB -0.928 41.161 42.059 0.049 0.000 0.894 45 L HN 0.368 nan 8.230 nan 0.000 0.432 46 A N 0.034 122.874 122.820 0.033 0.000 1.930 46 A HA -0.071 4.242 4.320 -0.012 0.000 0.217 46 A C 2.384 179.989 177.584 0.034 0.000 1.175 46 A CA 1.507 53.559 52.037 0.025 0.000 0.627 46 A CB -1.158 17.845 19.000 0.005 0.000 0.815 46 A HN 0.447 nan 8.150 nan 0.000 0.443 47 G N -0.016 108.808 108.800 0.041 0.000 2.421 47 G HA2 -0.175 3.778 3.960 -0.012 0.000 0.216 47 G HA3 -0.175 3.778 3.960 -0.012 0.000 0.216 47 G C 1.566 176.494 174.900 0.046 0.000 1.171 47 G CA 1.071 46.197 45.100 0.042 0.000 0.775 47 G HN 0.419 nan 8.290 nan 0.000 0.543 48 L N 0.768 122.024 121.223 0.054 0.000 2.017 48 L HA 0.013 4.346 4.340 -0.012 0.000 0.208 48 L C 3.210 180.122 176.870 0.070 0.000 1.073 48 L CA 1.117 55.994 54.840 0.061 0.000 0.745 48 L CB -0.685 41.416 42.059 0.070 0.000 0.894 48 L HN 0.326 nan 8.230 nan 0.000 0.432 49 G N -0.304 108.540 108.800 0.073 0.000 2.440 49 G HA2 -0.139 3.814 3.960 -0.012 0.000 0.218 49 G HA3 -0.139 3.814 3.960 -0.012 0.000 0.218 49 G C 0.943 175.896 174.900 0.087 0.000 1.154 49 G CA 0.639 45.790 45.100 0.085 0.000 0.767 49 G HN 0.461 nan 8.290 nan 0.000 0.552 53 S N 0.572 116.378 115.700 0.177 0.000 2.582 53 S HA 0.321 4.784 4.470 -0.012 0.000 0.249 53 S C 0.987 175.753 174.600 0.276 0.000 1.072 53 S CA 0.593 58.999 58.200 0.344 0.000 1.115 53 S CB 0.737 64.120 63.200 0.305 0.000 0.790 53 S HN 0.596 nan 8.310 nan 0.000 0.459 54 G N 1.257 110.074 108.800 0.028 0.000 2.159 54 G HA2 -0.253 3.700 3.960 -0.012 0.000 0.256 54 G HA3 -0.253 3.700 3.960 -0.012 0.000 0.256 54 G C 0.069 174.937 174.900 -0.053 0.000 0.977 54 G CA 0.365 45.406 45.100 -0.099 0.000 0.652 54 G HN 0.559 nan 8.290 nan 0.000 0.531 55 L N -1.515 119.736 121.223 0.047 0.000 2.479 55 L HA 0.890 5.223 4.340 -0.012 0.000 0.248 55 L C 1.592 178.523 176.870 0.101 0.000 1.205 55 L CA 0.516 55.421 54.840 0.109 0.000 0.817 55 L CB -0.415 41.707 42.059 0.104 0.000 1.162 55 L HN 0.182 nan 8.230 nan 0.000 0.486 56 G N -0.731 108.164 108.800 0.158 0.000 2.486 56 G HA2 0.207 4.160 3.960 -0.012 0.000 0.210 56 G HA3 0.207 4.160 3.960 -0.012 0.000 0.210 56 G C 0.390 175.340 174.900 0.083 0.000 1.168 56 G CA -0.040 45.148 45.100 0.145 0.000 0.820 56 G HN 0.538 nan 8.290 nan 0.000 0.544 57 K N -0.967 119.482 120.400 0.080 0.000 2.512 57 K HA 0.622 4.935 4.320 -0.012 0.000 0.263 57 K C -2.145 174.490 176.600 0.059 0.000 0.966 57 K CA -0.787 55.533 56.287 0.056 0.000 0.851 57 K CB 2.823 35.355 32.500 0.054 0.000 1.395 57 K HN 0.072 nan 8.250 nan 0.000 0.440 58 L N 1.408 122.646 121.223 0.025 0.000 2.409 58 L HA 0.469 4.802 4.340 -0.012 0.000 0.272 58 L C -1.687 175.163 176.870 -0.034 0.000 0.980 58 L CA -0.620 54.224 54.840 0.007 0.000 0.826 58 L CB 2.063 44.116 42.059 -0.011 0.000 1.268 58 L HN 0.377 nan 8.230 nan 0.000 0.407 59 V N 6.492 126.403 119.914 -0.005 0.000 2.384 59 V HA 0.486 4.599 4.120 -0.012 0.000 0.287 59 V C 0.039 176.125 176.094 -0.014 0.000 1.020 59 V CA -0.375 61.920 62.300 -0.008 0.000 0.850 59 V CB 1.555 33.447 31.823 0.115 0.000 0.987 59 V HN 0.593 nan 8.190 nan 0.000 0.436 60 I N 4.199 124.744 120.570 -0.042 0.000 2.330 60 I HA 0.433 4.596 4.170 -0.012 0.000 0.289 60 I C 0.930 177.193 176.117 0.244 0.000 1.001 60 I CA -0.220 61.129 61.300 0.080 0.000 1.193 60 I CB 1.563 39.615 38.000 0.087 0.000 1.345 60 I HN 0.723 nan 8.210 nan 0.000 0.461 61 G N 4.281 113.230 108.800 0.248 0.000 2.857 61 G HA2 0.379 4.332 3.960 -0.012 0.000 0.326 61 G HA3 0.379 4.332 3.960 -0.012 0.000 0.326 61 G C -0.254 174.788 174.900 0.236 0.000 0.950 61 G CA -0.068 45.175 45.100 0.238 0.000 1.400 61 G HN 0.525 nan 8.290 nan 0.000 0.473 62 T N 0.594 115.289 114.554 0.235 0.000 2.910 62 T HA 0.578 4.921 4.350 -0.012 0.000 0.287 62 T C 0.659 175.448 174.700 0.148 0.000 1.050 62 T CA -0.399 61.881 62.100 0.301 0.000 1.011 62 T CB 1.255 70.267 68.868 0.240 0.000 1.195 62 T HN 0.267 nan 8.240 nan 0.000 0.540 63 S N 1.630 117.461 115.700 0.217 0.000 2.568 63 S HA 0.061 4.524 4.470 -0.012 0.000 0.282 63 S C 1.397 175.990 174.600 -0.012 0.000 1.338 63 S CA -0.159 58.066 58.200 0.040 0.000 1.045 63 S CB 0.818 64.100 63.200 0.136 0.000 0.873 63 S HN 0.873 nan 8.310 nan 0.000 0.516 64 E N 2.539 122.697 120.200 -0.069 0.000 2.114 64 E HA -0.305 4.038 4.350 -0.012 0.000 0.199 64 E C 1.081 177.644 176.600 -0.062 0.000 1.008 64 E CA 1.489 57.846 56.400 -0.072 0.000 0.810 64 E CB -0.064 29.591 29.700 -0.075 0.000 0.739 64 E HN 0.553 nan 8.360 nan 0.000 0.456 65 N N -0.205 118.472 118.700 -0.037 0.000 2.459 65 N HA -0.086 4.647 4.740 -0.012 0.000 0.181 65 N C 1.561 177.056 175.510 -0.025 0.000 1.046 65 N CA 0.693 53.725 53.050 -0.029 0.000 0.904 65 N CB 0.342 38.822 38.487 -0.012 0.000 0.964 65 N HN 0.118 nan 8.380 nan 0.000 0.444 66 V N 1.097 121.004 119.914 -0.012 0.000 2.725 66 V HA 0.015 4.128 4.120 -0.012 0.000 0.247 66 V C 2.234 178.297 176.094 -0.051 0.000 1.058 66 V CA 0.380 62.679 62.300 -0.001 0.000 1.080 66 V CB -0.127 31.729 31.823 0.054 0.000 0.713 66 V HN 0.140 nan 8.190 nan 0.000 0.465 67 I N 1.533 122.023 120.570 -0.133 0.000 2.113 67 I HA -0.208 3.955 4.170 -0.012 0.000 0.242 67 I C 0.116 176.057 176.117 -0.293 0.000 1.064 67 I CA 2.008 63.087 61.300 -0.367 0.000 1.320 67 I CB -1.634 36.042 38.000 -0.541 0.000 1.028 67 I HN 0.367 nan 8.210 nan 0.000 0.406 68 P HA -0.142 nan 4.420 nan 0.000 0.225 68 P C 1.660 178.923 177.300 -0.060 0.000 1.148 68 P CA 1.496 64.529 63.100 -0.111 0.000 0.779 68 P CB -0.096 31.557 31.700 -0.078 0.000 0.780 69 L N -1.778 119.417 121.223 -0.047 0.000 2.418 69 L HA 0.062 4.395 4.340 -0.012 0.000 0.218 69 L C 2.509 179.382 176.870 0.005 0.000 1.125 69 L CA 0.635 55.465 54.840 -0.017 0.000 0.835 69 L CB -0.502 41.551 42.059 -0.010 0.000 0.953 69 L HN -0.108 nan 8.230 nan 0.000 0.454 70 I N -1.246 119.337 120.570 0.021 0.000 2.628 70 I HA -0.107 4.056 4.170 -0.012 0.000 0.255 70 I C 2.414 178.598 176.117 0.110 0.000 1.119 70 I CA 0.270 61.623 61.300 0.089 0.000 1.448 70 I CB -0.062 38.057 38.000 0.199 0.000 1.133 70 I HN -0.102 nan 8.210 nan 0.000 0.438 71 V N 2.143 122.120 119.914 0.105 0.000 2.250 71 V HA -0.241 3.872 4.120 -0.012 0.000 0.253 71 V C -0.277 175.863 176.094 0.076 0.000 1.065 71 V CA 2.451 64.825 62.300 0.123 0.000 1.039 71 V CB -2.138 29.723 31.823 0.064 0.000 0.647 71 V HN 0.321 nan 8.190 nan 0.000 0.446 72 P HA -0.090 nan 4.420 nan 0.000 0.218 72 P C 1.657 178.973 177.300 0.026 0.000 1.148 72 P CA 1.268 64.384 63.100 0.027 0.000 0.822 72 P CB -0.026 31.680 31.700 0.011 0.000 0.784 73 V N -1.916 118.015 119.914 0.028 0.000 2.825 73 V HA 0.055 4.168 4.120 -0.012 0.000 0.246 73 V C 1.144 177.260 176.094 0.037 0.000 1.068 73 V CA 0.742 63.053 62.300 0.019 0.000 1.088 73 V CB -0.237 31.584 31.823 -0.003 0.000 0.733 73 V HN -0.011 nan 8.190 nan 0.000 0.468 74 L N 2.418 123.678 121.223 0.061 0.000 2.594 74 L HA 0.478 4.811 4.340 -0.012 0.000 0.245 74 L C -1.719 175.202 176.870 0.085 0.000 1.460 74 L CA -1.383 53.496 54.840 0.066 0.000 0.865 74 L CB 1.355 43.456 42.059 0.070 0.000 1.131 74 L HN -0.033 nan 8.230 nan 0.000 0.506 75 P HA -0.082 nan 4.420 nan 0.000 0.234 75 P C 0.415 177.752 177.300 0.062 0.000 1.167 75 P CA 0.841 63.991 63.100 0.083 0.000 0.763 75 P CB 0.535 32.272 31.700 0.062 0.000 0.835 76 E N 0.201 120.423 120.200 0.037 0.000 2.358 76 E HA 0.126 4.469 4.350 -0.012 0.000 0.195 76 E C 1.151 177.739 176.600 -0.020 0.000 1.010 76 E CA 0.162 56.570 56.400 0.014 0.000 0.856 76 E CB -0.517 29.190 29.700 0.011 0.000 0.795 76 E HN 0.257 nan 8.360 nan 0.000 0.504 77 A N 0.868 123.656 122.820 -0.053 0.000 2.322 77 A HA 0.507 4.820 4.320 -0.012 0.000 0.269 77 A C 0.532 177.898 177.584 -0.362 0.000 1.094 77 A CA -0.227 51.694 52.037 -0.195 0.000 0.807 77 A CB 0.309 19.166 19.000 -0.239 0.000 1.047 77 A HN 0.165 nan 8.150 nan 0.000 0.487 78 T N -1.490 112.800 114.554 -0.440 0.000 2.927 78 T HA 0.761 5.104 4.350 -0.012 0.000 0.286 78 T C -0.796 173.485 174.700 -0.698 0.000 1.040 78 T CA -0.488 61.373 62.100 -0.397 0.000 1.010 78 T CB 0.863 69.680 68.868 -0.085 0.000 1.177 78 T HN 0.468 nan 8.240 nan 0.000 0.546 79 Y N -1.138 119.235 120.300 0.122 0.000 2.570 79 Y HA 0.630 5.179 4.550 -0.002 0.000 0.345 79 Y C -1.014 175.038 175.900 0.253 0.000 1.014 79 Y CA -1.241 56.956 58.100 0.162 0.000 1.063 79 Y CB 1.799 40.330 38.460 0.118 0.000 1.272 79 Y HN 0.839 nan 8.280 nan 0.000 0.477 80 W N 4.659 126.078 121.300 0.199 0.000 2.413 80 W HA 0.502 5.157 4.660 -0.009 0.000 0.308 80 W C -0.505 176.088 176.519 0.123 0.000 0.997 80 W CA -2.024 55.400 57.345 0.132 0.000 1.447 80 W CB 0.654 30.177 29.460 0.105 0.000 1.263 80 W HN 0.548 nan 8.180 nan 0.000 0.416 81 R N 5.105 125.723 120.500 0.196 0.000 2.486 81 R HA -0.062 4.271 4.340 -0.012 0.000 0.303 81 R C 0.402 176.547 176.300 -0.257 0.000 0.958 81 R CA 1.454 57.549 56.100 -0.007 0.000 1.077 81 R CB 0.143 30.459 30.300 0.027 0.000 0.921 81 R HN 0.569 nan 8.270 nan 0.000 0.406 82 D N 2.475 122.702 120.400 -0.288 0.000 2.837 82 D HA -0.181 4.452 4.640 -0.012 0.000 0.230 82 D C 1.001 176.844 176.300 -0.762 0.000 1.152 82 D CA 1.118 54.830 54.000 -0.479 0.000 0.736 82 D CB -1.095 39.458 40.800 -0.412 0.000 1.084 82 D HN 0.902 nan 8.370 nan 0.000 0.429 83 G N 0.823 109.118 108.800 -0.841 0.000 2.476 83 G HA2 -0.271 3.682 3.960 -0.012 0.000 0.218 83 G HA3 -0.271 3.682 3.960 -0.012 0.000 0.218 83 G C 1.523 175.886 174.900 -0.895 0.000 1.164 83 G CA 1.113 45.324 45.100 -1.482 0.000 0.768 83 G HN 0.572 nan 8.290 nan 0.000 0.560 84 W N 1.076 122.130 121.300 -0.411 0.000 2.425 84 W HA 0.145 4.798 4.660 -0.012 0.000 0.277 84 W C 1.743 178.146 176.519 -0.192 0.000 1.231 84 W CA 0.916 58.131 57.345 -0.217 0.000 1.248 84 W CB -0.508 28.888 29.460 -0.106 0.000 1.117 84 W HN 0.218 nan 8.180 nan 0.000 0.568 85 K N 1.166 121.099 120.400 -0.778 0.000 2.076 85 K HA -0.053 4.260 4.320 -0.012 0.000 0.204 85 K C 2.182 178.562 176.600 -0.367 0.000 1.051 85 K CA 1.249 57.137 56.287 -0.664 0.000 0.949 85 K CB -0.157 31.822 32.500 -0.868 0.000 0.726 85 K HN 0.007 nan 8.250 nan 0.000 0.443 86 K N 0.672 120.802 120.400 -0.451 0.000 2.148 86 K HA -0.049 4.264 4.320 -0.012 0.000 0.204 86 K C 2.031 178.569 176.600 -0.103 0.000 1.050 86 K CA 1.025 57.145 56.287 -0.278 0.000 0.942 86 K CB -0.047 32.246 32.500 -0.345 0.000 0.724 86 K HN 0.098 nan 8.250 nan 0.000 0.446 87 A N 1.285 124.044 122.820 -0.101 0.000 2.125 87 A HA -0.062 4.251 4.320 -0.012 0.000 0.219 87 A C 2.219 179.877 177.584 0.122 0.000 1.156 87 A CA 1.573 53.692 52.037 0.136 0.000 0.671 87 A CB -0.446 18.684 19.000 0.217 0.000 0.794 87 A HN 0.319 nan 8.150 nan 0.000 0.459 88 A N -0.645 122.226 122.820 0.086 0.000 2.067 88 A HA -0.043 4.270 4.320 -0.012 0.000 0.217 88 A C 1.614 179.271 177.584 0.122 0.000 1.156 88 A CA 1.438 53.583 52.037 0.181 0.000 0.683 88 A CB -0.168 18.893 19.000 0.102 0.000 0.808 88 A HN 0.430 nan 8.150 nan 0.000 0.455 89 D N -0.816 119.546 120.400 -0.064 0.000 2.301 89 D HA 0.382 5.015 4.640 -0.012 0.000 0.206 89 D C 0.631 176.742 176.300 -0.315 0.000 0.979 89 D CA 1.235 55.171 54.000 -0.106 0.000 0.874 89 D CB 0.509 41.274 40.800 -0.059 0.000 0.968 89 D HN 0.407 nan 8.370 nan 0.000 0.510 90 A N 0.080 122.590 122.820 -0.516 0.000 2.612 90 A HA 0.417 4.730 4.320 -0.012 0.000 0.293 90 A C -0.793 176.551 177.584 -0.400 0.000 1.075 90 A CA -0.700 51.050 52.037 -0.480 0.000 0.680 90 A CB 1.272 20.191 19.000 -0.135 0.000 1.279 90 A HN -0.125 nan 8.150 nan 0.000 0.411 91 Q N 0.333 120.049 119.800 -0.141 0.000 2.454 91 Q HA 0.359 4.692 4.340 -0.012 0.000 0.247 91 Q C -0.561 175.478 176.000 0.065 0.000 1.028 91 Q CA 0.012 55.858 55.803 0.072 0.000 0.910 91 Q CB 0.461 29.273 28.738 0.122 0.000 1.276 91 Q HN 0.608 nan 8.270 nan 0.000 0.489 92 L N 1.905 123.191 121.223 0.105 0.000 2.416 92 L HA -0.005 4.329 4.340 -0.012 0.000 0.272 92 L C 1.290 178.155 176.870 -0.009 0.000 1.161 92 L CA 0.252 55.126 54.840 0.057 0.000 0.845 92 L CB 0.203 42.340 42.059 0.130 0.000 1.119 92 L HN 0.805 nan 8.230 nan 0.000 0.464 93 E N 0.596 120.747 120.200 -0.082 0.000 2.481 93 E HA 0.113 4.456 4.350 -0.012 0.000 0.198 93 E C -0.094 176.415 176.600 -0.151 0.000 1.027 93 E CA -0.196 56.148 56.400 -0.092 0.000 0.900 93 E CB 0.650 30.300 29.700 -0.083 0.000 0.993 93 E HN 0.514 nan 8.360 nan 0.000 0.482 94 E N 1.111 121.183 120.200 -0.213 0.000 2.221 94 E HA 0.290 4.633 4.350 -0.012 0.000 0.268 94 E C -1.185 175.143 176.600 -0.453 0.000 0.933 94 E CA -0.643 55.532 56.400 -0.375 0.000 0.809 94 E CB 1.811 31.193 29.700 -0.529 0.000 1.190 94 E HN -0.102 nan 8.360 nan 0.000 0.406 95 T N 2.847 117.091 114.554 -0.516 0.000 2.767 95 T HA 0.448 4.791 4.350 -0.012 0.000 0.284 95 T C -1.100 173.259 174.700 -0.569 0.000 0.973 95 T CA -0.219 61.654 62.100 -0.378 0.000 0.996 95 T CB 0.054 68.800 68.868 -0.203 0.000 0.927 95 T HN 0.238 nan 8.240 nan 0.000 0.456 96 Y N 0.752 121.043 120.300 -0.014 0.000 2.524 96 Y HA 0.501 5.044 4.550 -0.012 0.000 0.344 96 Y C 1.231 177.140 175.900 0.015 0.000 1.012 96 Y CA -1.467 56.634 58.100 0.001 0.000 1.068 96 Y CB 1.642 40.108 38.460 0.011 0.000 1.249 96 Y HN 0.445 nan 8.280 nan 0.000 0.468 97 R N 1.394 122.010 120.500 0.193 0.000 2.119 97 R HA 0.441 4.774 4.340 -0.012 0.000 0.222 97 R C -0.520 175.853 176.300 0.122 0.000 1.088 97 R CA 1.077 57.251 56.100 0.124 0.000 0.984 97 R CB 0.186 30.555 30.300 0.114 0.000 0.884 97 R HN 0.732 nan 8.270 nan 0.000 0.447 98 A N -0.575 122.329 122.820 0.140 0.000 2.605 98 A HA 0.574 4.887 4.320 -0.012 0.000 0.294 98 A C -1.531 176.089 177.584 0.060 0.000 1.062 98 A CA -0.772 51.320 52.037 0.092 0.000 0.682 98 A CB 1.154 20.197 19.000 0.072 0.000 1.278 98 A HN 0.121 nan 8.150 nan 0.000 0.410 99 I N 0.406 120.995 120.570 0.032 0.000 2.686 99 I HA 0.686 4.849 4.170 -0.012 0.000 0.295 99 I C 0.106 176.221 176.117 -0.004 0.000 1.114 99 I CA -0.679 60.614 61.300 -0.013 0.000 1.038 99 I CB 2.334 40.336 38.000 0.004 0.000 1.238 99 I HN 0.905 nan 8.210 nan 0.000 0.420 100 A N 6.663 129.472 122.820 -0.017 0.000 2.371 100 A HA 0.904 5.217 4.320 -0.012 0.000 0.311 100 A C -1.256 176.322 177.584 -0.011 0.000 1.068 100 A CA -0.527 51.501 52.037 -0.015 0.000 0.744 100 A CB 1.712 20.698 19.000 -0.022 0.000 1.239 100 A HN 0.744 nan 8.150 nan 0.000 0.435 101 I N 1.406 121.968 120.570 -0.013 0.000 2.722 101 I HA 0.676 4.839 4.170 -0.012 0.000 0.295 101 I C 0.564 176.647 176.117 -0.057 0.000 1.161 101 I CA 0.698 61.986 61.300 -0.021 0.000 1.032 101 I CB 2.143 40.157 38.000 0.023 0.000 1.244 101 I HN 1.321 nan 8.210 nan 0.000 0.421 102 G N 5.887 114.618 108.800 -0.116 0.000 3.180 102 G HA2 -0.109 3.844 3.960 -0.012 0.000 0.197 102 G HA3 -0.109 3.844 3.960 -0.012 0.000 0.197 102 G C -2.645 172.159 174.900 -0.160 0.000 1.149 102 G CA -0.492 44.526 45.100 -0.138 0.000 0.847 102 G HN 0.462 nan 8.290 nan 0.000 0.469 103 P HA 0.344 nan 4.420 nan 0.000 0.261 103 P C 1.043 178.251 177.300 -0.152 0.000 1.183 103 P CA 2.188 65.225 63.100 -0.106 0.000 0.761 103 P CB 0.408 32.066 31.700 -0.070 0.000 0.785 104 G N 2.396 111.116 108.800 -0.134 0.000 2.175 104 G HA2 -0.260 3.693 3.960 -0.012 0.000 0.265 104 G HA3 -0.260 3.693 3.960 -0.012 0.000 0.265 104 G C -0.050 174.689 174.900 -0.267 0.000 0.979 104 G CA -0.210 44.798 45.100 -0.153 0.000 0.663 104 G HN 0.444 nan 8.290 nan 0.000 0.533 105 L N 1.535 122.549 121.223 -0.347 0.000 2.343 105 L HA 0.494 4.827 4.340 -0.012 0.000 0.275 105 L C -1.357 175.324 176.870 -0.314 0.000 1.056 105 L CA -2.262 52.254 54.840 -0.540 0.000 0.804 105 L CB 1.357 43.004 42.059 -0.687 0.000 1.203 105 L HN -0.045 nan 8.230 nan 0.000 0.440 106 P HA 0.057 nan 4.420 nan 0.000 0.274 106 P C -1.252 175.993 177.300 -0.093 0.000 1.237 106 P CA -0.493 62.537 63.100 -0.118 0.000 0.793 106 P CB 0.629 32.307 31.700 -0.037 0.000 0.977 107 Q N 0.805 120.570 119.800 -0.059 0.000 3.027 107 Q HA 0.202 4.535 4.340 -0.012 0.000 0.260 107 Q C 0.439 176.422 176.000 -0.028 0.000 1.379 107 Q CA -0.106 55.668 55.803 -0.050 0.000 1.038 107 Q CB -0.327 28.381 28.738 -0.050 0.000 1.578 107 Q HN 0.508 nan 8.270 nan 0.000 0.571 108 T N -3.579 110.969 114.554 -0.010 0.000 2.926 108 T HA 0.281 4.624 4.350 -0.012 0.000 0.289 108 T C 0.795 175.506 174.700 0.018 0.000 1.054 108 T CA -0.902 61.206 62.100 0.014 0.000 1.015 108 T CB 1.550 70.448 68.868 0.051 0.000 1.167 108 T HN 0.300 nan 8.240 nan 0.000 0.526 109 E N 0.496 120.706 120.200 0.017 0.000 2.153 109 E HA -0.086 4.257 4.350 -0.012 0.000 0.194 109 E C 2.181 178.804 176.600 0.038 0.000 0.988 109 E CA 1.180 57.588 56.400 0.013 0.000 0.811 109 E CB -0.128 29.575 29.700 0.005 0.000 0.746 109 E HN 0.592 nan 8.360 nan 0.000 0.466 110 S N 0.365 116.105 115.700 0.066 0.000 2.382 110 S HA -0.122 4.341 4.470 -0.012 0.000 0.228 110 S C 2.153 176.838 174.600 0.143 0.000 1.027 110 S CA 0.753 59.013 58.200 0.099 0.000 0.991 110 S CB -0.067 63.200 63.200 0.112 0.000 0.823 110 S HN 0.072 nan 8.310 nan 0.000 0.469 111 V N 1.888 121.891 119.914 0.147 0.000 2.427 111 V HA -0.135 3.978 4.120 -0.012 0.000 0.248 111 V C 2.556 178.699 176.094 0.081 0.000 1.051 111 V CA 1.375 63.757 62.300 0.136 0.000 1.048 111 V CB -0.541 31.306 31.823 0.040 0.000 0.666 111 V HN 0.401 nan 8.190 nan 0.000 0.456 112 Q N -0.534 119.290 119.800 0.041 0.000 2.167 112 Q HA -0.171 4.162 4.340 -0.012 0.000 0.202 112 Q C 2.317 178.324 176.000 0.011 0.000 0.970 112 Q CA 1.215 57.023 55.803 0.008 0.000 0.855 112 Q CB -0.323 28.400 28.738 -0.025 0.000 0.911 112 Q HN 0.617 nan 8.270 nan 0.000 0.438 113 Q N -0.150 119.674 119.800 0.041 0.000 2.079 113 Q HA -0.023 4.310 4.340 -0.012 0.000 0.200 113 Q C 1.992 178.067 176.000 0.126 0.000 0.974 113 Q CA 1.341 57.170 55.803 0.044 0.000 0.840 113 Q CB -0.270 28.526 28.738 0.098 0.000 0.898 113 Q HN 0.356 nan 8.270 nan 0.000 0.430 114 A N 0.401 123.331 122.820 0.182 0.000 1.902 114 A HA -0.115 4.198 4.320 -0.012 0.000 0.217 114 A C 2.446 180.139 177.584 0.182 0.000 1.181 114 A CA 1.406 53.584 52.037 0.235 0.000 0.623 114 A CB -0.657 18.477 19.000 0.224 0.000 0.818 114 A HN 0.197 nan 8.150 nan 0.000 0.443 115 V N 0.862 120.843 119.914 0.111 0.000 2.287 115 V HA -0.272 3.841 4.120 -0.012 0.000 0.248 115 V C 2.184 178.314 176.094 0.061 0.000 1.053 115 V CA 2.336 64.687 62.300 0.085 0.000 1.027 115 V CB -0.832 31.025 31.823 0.056 0.000 0.646 115 V HN 0.526 nan 8.190 nan 0.000 0.447 116 D N -1.103 119.289 120.400 -0.012 0.000 2.123 116 D HA -0.174 4.459 4.640 -0.012 0.000 0.196 116 D C 2.105 178.359 176.300 -0.077 0.000 0.992 116 D CA 1.412 55.359 54.000 -0.089 0.000 0.833 116 D CB -0.366 40.312 40.800 -0.203 0.000 0.954 116 D HN 0.513 nan 8.370 nan 0.000 0.455 117 H N 0.129 119.242 119.070 0.072 0.000 2.389 117 H HA -0.002 4.547 4.556 -0.011 0.000 0.299 117 H C 2.379 177.768 175.328 0.101 0.000 1.081 117 H CA 0.436 56.536 56.048 0.086 0.000 1.345 117 H CB -0.165 29.659 29.762 0.104 0.000 1.393 117 H HN 0.020 nan 8.280 nan 0.000 0.520 118 V N 1.337 121.384 119.914 0.222 0.000 2.427 118 V HA -0.189 3.924 4.120 -0.012 0.000 0.248 118 V C 2.626 178.801 176.094 0.135 0.000 1.051 118 V CA 1.000 63.406 62.300 0.178 0.000 1.048 118 V CB -0.482 31.435 31.823 0.156 0.000 0.666 118 V HN 0.278 nan 8.190 nan 0.000 0.456 119 L N 0.760 122.051 121.223 0.113 0.000 2.456 119 L HA -0.112 4.221 4.340 -0.012 0.000 0.224 119 L C 2.472 179.393 176.870 0.085 0.000 1.148 119 L CA 1.619 56.517 54.840 0.097 0.000 0.825 119 L CB -0.862 41.255 42.059 0.096 0.000 0.937 119 L HN 0.581 nan 8.230 nan 0.000 0.450 120 T N -3.186 111.424 114.554 0.093 0.000 3.088 120 T HA 0.221 4.564 4.350 -0.012 0.000 0.259 120 T C 0.943 175.691 174.700 0.080 0.000 1.122 120 T CA 0.274 62.423 62.100 0.082 0.000 1.095 120 T CB -0.045 68.880 68.868 0.095 0.000 0.930 120 T HN 0.205 nan 8.240 nan 0.000 0.508 121 A N 1.483 124.360 122.820 0.094 0.000 2.313 121 A HA 0.425 4.738 4.320 -0.012 0.000 0.261 121 A C -0.012 177.614 177.584 0.071 0.000 1.090 121 A CA -0.575 51.515 52.037 0.088 0.000 0.807 121 A CB 0.174 19.247 19.000 0.121 0.000 1.055 121 A HN 0.363 nan 8.150 nan 0.000 0.492 122 D N 0.755 121.190 120.400 0.058 0.000 2.518 122 D HA 0.434 5.067 4.640 -0.012 0.000 0.230 122 D C -0.439 175.892 176.300 0.052 0.000 1.138 122 D CA 0.446 54.474 54.000 0.047 0.000 0.964 122 D CB 0.024 40.842 40.800 0.031 0.000 1.011 122 D HN 0.744 nan 8.370 nan 0.000 0.517 123 C N -0.114 119.222 119.300 0.060 0.000 3.253 123 C HA 0.509 4.962 4.460 -0.012 0.000 0.342 123 C C -3.052 171.971 174.990 0.055 0.000 1.306 123 C CA -1.857 57.199 59.018 0.063 0.000 1.207 123 C CB 1.072 28.866 27.740 0.090 0.000 1.479 123 C HN 0.096 nan 8.230 nan 0.000 0.469 124 P HA 0.443 nan 4.420 nan 0.000 0.271 124 P C -0.847 176.474 177.300 0.034 0.000 1.216 124 P CA -0.006 63.113 63.100 0.033 0.000 0.776 124 P CB 0.673 32.389 31.700 0.028 0.000 0.881 125 V N 4.767 124.693 119.914 0.021 0.000 2.588 125 V HA 0.403 4.516 4.120 -0.012 0.000 0.304 125 V C 0.067 176.157 176.094 -0.007 0.000 1.042 125 V CA -0.501 61.811 62.300 0.021 0.000 0.877 125 V CB 1.804 33.652 31.823 0.042 0.000 0.996 125 V HN 0.371 nan 8.190 nan 0.000 0.425 126 I N 5.447 126.009 120.570 -0.012 0.000 2.377 126 I HA 0.486 4.649 4.170 -0.012 0.000 0.293 126 I C -0.665 175.435 176.117 -0.028 0.000 0.987 126 I CA -0.411 60.867 61.300 -0.036 0.000 1.185 126 I CB 1.492 39.465 38.000 -0.044 0.000 1.341 126 I HN 0.303 nan 8.210 nan 0.000 0.455 127 L N 5.541 126.741 121.223 -0.038 0.000 2.341 127 L HA 0.612 4.945 4.340 -0.012 0.000 0.278 127 L C -0.978 175.864 176.870 -0.047 0.000 1.005 127 L CA -0.432 54.395 54.840 -0.022 0.000 0.818 127 L CB 1.803 43.873 42.059 0.018 0.000 1.259 127 L HN 0.560 nan 8.230 nan 0.000 0.418 128 D N 1.410 121.779 120.400 -0.051 0.000 2.596 128 D HA 0.725 5.358 4.640 -0.012 0.000 0.262 128 D C 0.208 176.473 176.300 -0.059 0.000 1.210 128 D CA 0.630 54.591 54.000 -0.065 0.000 0.873 128 D CB 2.021 42.774 40.800 -0.078 0.000 1.408 128 D HN 0.710 nan 8.370 nan 0.000 0.441 129 A N 0.758 123.551 122.820 -0.046 0.000 5.264 129 A HA -0.245 4.068 4.320 -0.012 0.000 0.342 129 A C 1.935 179.487 177.584 -0.054 0.000 1.706 129 A CA 2.578 54.594 52.037 -0.035 0.000 0.706 129 A CB -2.175 16.797 19.000 -0.048 0.000 1.455 129 A HN 1.272 nan 8.150 nan 0.000 0.402 130 G N -1.613 107.136 108.800 -0.085 0.000 2.479 130 G HA2 0.202 4.155 3.960 -0.012 0.000 0.220 130 G HA3 0.202 4.155 3.960 -0.012 0.000 0.220 130 G C 1.493 176.342 174.900 -0.084 0.000 1.115 130 G CA 2.073 47.114 45.100 -0.099 0.000 0.757 130 G HN 1.963 nan 8.290 nan 0.000 0.560 131 A N -0.322 122.454 122.820 -0.074 0.000 2.208 131 A HA 0.473 4.786 4.320 -0.012 0.000 0.209 131 A C 0.996 178.570 177.584 -0.017 0.000 1.161 131 A CA -0.176 51.837 52.037 -0.041 0.000 0.782 131 A CB -0.019 18.964 19.000 -0.029 0.000 0.816 131 A HN 0.295 nan 8.150 nan 0.000 0.477 132 L N 0.775 121.980 121.223 -0.030 0.000 2.281 132 L HA 0.567 4.900 4.340 -0.012 0.000 0.285 132 L C 0.271 177.109 176.870 -0.053 0.000 1.074 132 L CA -0.280 54.545 54.840 -0.025 0.000 0.817 132 L CB 1.130 43.167 42.059 -0.037 0.000 1.168 132 L HN 0.293 nan 8.230 nan 0.000 0.434 133 A N 3.661 126.447 122.820 -0.056 0.000 2.602 133 A HA 0.448 4.761 4.320 -0.012 0.000 0.290 133 A C -1.072 176.437 177.584 -0.125 0.000 1.114 133 A CA -0.835 51.142 52.037 -0.100 0.000 0.683 133 A CB 1.411 20.356 19.000 -0.091 0.000 1.281 133 A HN 0.605 nan 8.150 nan 0.000 0.416 134 K N 0.856 121.160 120.400 -0.160 0.000 2.363 134 K HA 0.415 4.728 4.320 -0.012 0.000 0.289 134 K C 0.098 176.616 176.600 -0.138 0.000 1.063 134 K CA 0.244 56.430 56.287 -0.168 0.000 0.967 134 K CB 0.009 32.398 32.500 -0.185 0.000 0.987 134 K HN 0.793 nan 8.250 nan 0.000 0.473 135 R N 0.611 121.029 120.500 -0.138 0.000 2.835 135 R HA 0.329 4.662 4.340 -0.012 0.000 0.271 135 R C -1.371 174.776 176.300 -0.254 0.000 1.013 135 R CA -1.037 54.933 56.100 -0.216 0.000 0.876 135 R CB 0.534 30.638 30.300 -0.327 0.000 1.348 135 R HN 0.487 nan 8.270 nan 0.000 0.453 136 T N -1.890 112.455 114.554 -0.349 0.000 2.942 136 T HA 0.665 5.008 4.350 -0.012 0.000 0.289 136 T C -1.019 173.350 174.700 -0.551 0.000 1.044 136 T CA -0.712 61.239 62.100 -0.248 0.000 1.023 136 T CB 1.229 70.054 68.868 -0.071 0.000 1.123 136 T HN 0.406 nan 8.240 nan 0.000 0.512 137 Y N 0.612 120.917 120.300 0.010 0.000 2.446 137 Y HA 0.609 5.151 4.550 -0.012 0.000 0.345 137 Y C -1.961 173.943 175.900 0.006 0.000 0.984 137 Y CA -2.252 55.852 58.100 0.006 0.000 1.058 137 Y CB 1.121 39.587 38.460 0.011 0.000 1.220 137 Y HN 0.619 nan 8.280 nan 0.000 0.455 138 P HA 0.165 nan 4.420 nan 0.000 0.278 138 P C -1.023 176.327 177.300 0.082 0.000 1.238 138 P CA -0.735 62.409 63.100 0.072 0.000 0.794 138 P CB 1.417 33.143 31.700 0.043 0.000 0.955 139 K N 3.523 123.957 120.400 0.056 0.000 2.447 139 K HA 0.085 4.398 4.320 -0.012 0.000 0.281 139 K C 0.284 176.910 176.600 0.044 0.000 1.031 139 K CA 0.294 56.609 56.287 0.047 0.000 1.019 139 K CB 0.206 32.725 32.500 0.033 0.000 0.918 139 K HN 0.647 nan 8.250 nan 0.000 0.476 140 R N 2.260 122.786 120.500 0.043 0.000 2.710 140 R HA 0.197 4.530 4.340 -0.012 0.000 0.270 140 R C 0.116 176.435 176.300 0.031 0.000 1.021 140 R CA -0.798 55.326 56.100 0.039 0.000 0.889 140 R CB 0.597 30.927 30.300 0.050 0.000 1.243 140 R HN 0.684 nan 8.270 nan 0.000 0.464 141 E N 1.066 121.282 120.200 0.027 0.000 2.158 141 E HA 0.010 4.353 4.350 -0.012 0.000 0.191 141 E C 0.649 177.261 176.600 0.020 0.000 0.982 141 E CA 0.732 57.144 56.400 0.020 0.000 0.823 141 E CB -0.046 29.664 29.700 0.017 0.000 0.766 141 E HN 0.631 nan 8.360 nan 0.000 0.468 142 G N 2.519 111.335 108.800 0.026 0.000 2.432 142 G HA2 0.327 4.280 3.960 -0.012 0.000 0.257 142 G HA3 0.327 4.280 3.960 -0.012 0.000 0.257 142 G C -2.550 172.363 174.900 0.021 0.000 1.238 142 G CA -1.100 44.015 45.100 0.026 0.000 0.838 142 G HN 0.047 nan 8.290 nan 0.000 0.547 143 P HA 0.263 nan 4.420 nan 0.000 0.275 143 P C -0.489 176.804 177.300 -0.012 0.000 1.228 143 P CA -0.427 62.678 63.100 0.008 0.000 0.786 143 P CB 1.345 33.060 31.700 0.024 0.000 0.927 144 V N 4.524 124.406 119.914 -0.053 0.000 2.384 144 V HA 0.350 4.463 4.120 -0.012 0.000 0.287 144 V C 0.177 176.185 176.094 -0.144 0.000 1.020 144 V CA -0.330 61.906 62.300 -0.107 0.000 0.850 144 V CB 0.963 32.663 31.823 -0.205 0.000 0.987 144 V HN 0.375 nan 8.190 nan 0.000 0.436 145 I N 6.348 126.848 120.570 -0.116 0.000 2.355 145 I HA 0.428 4.591 4.170 -0.012 0.000 0.288 145 I C -0.441 175.596 176.117 -0.134 0.000 0.999 145 I CA -0.239 60.984 61.300 -0.127 0.000 1.163 145 I CB 1.276 39.217 38.000 -0.098 0.000 1.316 145 I HN 0.340 nan 8.210 nan 0.000 0.454 146 L N 5.827 126.959 121.223 -0.152 0.000 2.309 146 L HA 0.507 4.840 4.340 -0.012 0.000 0.282 146 L C 0.395 177.199 176.870 -0.109 0.000 1.036 146 L CA -0.471 54.298 54.840 -0.119 0.000 0.806 146 L CB 1.547 43.536 42.059 -0.117 0.000 1.220 146 L HN 0.609 nan 8.230 nan 0.000 0.429 147 T N -0.652 113.838 114.554 -0.107 0.000 3.444 147 T HA 0.361 4.704 4.350 -0.012 0.000 0.265 147 T C -2.422 172.188 174.700 -0.150 0.000 1.537 147 T CA -1.658 60.359 62.100 -0.139 0.000 1.530 147 T CB 0.299 69.067 68.868 -0.167 0.000 0.958 147 T HN 0.279 nan 8.240 nan 0.000 0.684 148 P HA 0.319 nan 4.420 nan 0.000 0.281 148 P C -0.337 176.921 177.300 -0.070 0.000 1.249 148 P CA -0.365 62.712 63.100 -0.039 0.000 0.810 148 P CB 1.015 32.758 31.700 0.071 0.000 1.008 149 H N 2.057 121.141 119.070 0.024 0.000 2.509 149 H HA 0.155 4.704 4.556 -0.012 0.000 0.359 149 H C -1.413 173.942 175.328 0.045 0.000 1.253 149 H CA -1.484 54.573 56.048 0.015 0.000 1.373 149 H CB 0.100 29.866 29.762 0.007 0.000 1.555 149 H HN 0.262 nan 8.280 nan 0.000 0.586 150 P HA -0.144 nan 4.420 nan 0.000 0.216 150 P C 1.445 178.841 177.300 0.159 0.000 1.153 150 P CA 1.866 65.024 63.100 0.097 0.000 0.858 150 P CB -0.075 31.642 31.700 0.027 0.000 0.789 151 G N -0.142 108.744 108.800 0.143 0.000 2.422 151 G HA2 -0.249 3.704 3.960 -0.012 0.000 0.218 151 G HA3 -0.249 3.704 3.960 -0.012 0.000 0.218 151 G C 1.373 176.381 174.900 0.180 0.000 1.146 151 G CA 0.649 45.847 45.100 0.163 0.000 0.769 151 G HN 0.314 nan 8.290 nan 0.000 0.547 152 E N -0.659 119.628 120.200 0.146 0.000 2.216 152 E HA 0.009 4.352 4.350 -0.012 0.000 0.192 152 E C 1.960 178.582 176.600 0.036 0.000 0.988 152 E CA 0.182 56.624 56.400 0.070 0.000 0.834 152 E CB -0.145 29.596 29.700 0.067 0.000 0.772 152 E HN 0.476 nan 8.360 nan 0.000 0.479 153 F N 0.781 120.706 119.950 -0.041 0.000 2.186 153 F HA -0.175 4.345 4.527 -0.012 0.000 0.299 153 F C 1.943 177.655 175.800 -0.146 0.000 1.090 153 F CA 0.954 58.883 58.000 -0.118 0.000 1.307 153 F CB -0.070 38.869 39.000 -0.103 0.000 1.019 153 F HN -0.006 nan 8.300 nan 0.000 0.489 154 F N 1.518 121.465 119.950 -0.005 0.000 2.134 154 F HA -0.027 4.493 4.527 -0.012 0.000 0.299 154 F C 1.790 177.471 175.800 -0.198 0.000 1.097 154 F CA 1.160 59.096 58.000 -0.107 0.000 1.264 154 F CB -0.897 38.073 39.000 -0.050 0.000 1.001 154 F HN -0.181 nan 8.300 nan 0.000 0.479 158 G N 1.146 109.713 108.800 -0.388 0.000 2.199 158 G HA2 -0.217 3.736 3.960 -0.012 0.000 0.254 158 G HA3 -0.217 3.736 3.960 -0.012 0.000 0.254 158 G C 0.066 175.100 174.900 0.223 0.000 0.982 158 G CA -0.027 45.001 45.100 -0.120 0.000 0.632 158 G HN 1.271 nan 8.290 nan 0.000 0.529 159 V N 2.901 122.884 119.914 0.116 0.000 2.439 159 V HA 0.334 4.447 4.120 -0.012 0.000 0.271 159 V C -1.322 174.839 176.094 0.111 0.000 1.040 159 V CA -1.023 61.312 62.300 0.058 0.000 1.002 159 V CB 1.027 32.740 31.823 -0.183 0.000 1.000 159 V HN 0.137 nan 8.190 nan 0.000 0.477 160 P HA 0.033 nan 4.420 nan 0.000 0.266 160 P C 1.085 178.185 177.300 -0.333 0.000 1.195 160 P CA 0.089 62.909 63.100 -0.467 0.000 0.768 160 P CB 0.657 32.175 31.700 -0.303 0.000 0.838 161 V N 2.805 122.476 119.914 -0.404 0.000 2.332 161 V HA -0.316 3.797 4.120 -0.012 0.000 0.248 161 V C 2.064 178.069 176.094 -0.147 0.000 1.055 161 V CA 2.633 64.811 62.300 -0.203 0.000 1.038 161 V CB -1.509 30.210 31.823 -0.172 0.000 0.651 161 V HN 0.675 nan 8.190 nan 0.000 0.450 162 N N 1.119 119.728 118.700 -0.153 0.000 2.223 162 N HA -0.230 4.503 4.740 -0.012 0.000 0.185 162 N C 1.597 177.075 175.510 -0.053 0.000 1.016 162 N CA 1.773 54.769 53.050 -0.090 0.000 0.863 162 N CB -0.423 38.013 38.487 -0.085 0.000 0.983 162 N HN 0.574 nan 8.380 nan 0.000 0.429 163 E N 0.248 120.409 120.200 -0.065 0.000 2.086 163 E HA -0.014 4.329 4.350 -0.012 0.000 0.190 163 E C 1.774 178.404 176.600 0.051 0.000 0.975 163 E CA 0.309 56.717 56.400 0.012 0.000 0.813 163 E CB -0.524 29.181 29.700 0.008 0.000 0.768 163 E HN 0.335 nan 8.360 nan 0.000 0.457 164 L N 0.886 122.040 121.223 -0.116 0.000 2.012 164 L HA -0.192 4.141 4.340 -0.012 0.000 0.210 164 L C 1.993 178.862 176.870 -0.002 0.000 1.073 164 L CA 1.943 56.693 54.840 -0.151 0.000 0.748 164 L CB -0.699 41.200 42.059 -0.266 0.000 0.891 164 L HN 0.149 nan 8.230 nan 0.000 0.431 165 Q N 0.038 119.818 119.800 -0.034 0.000 2.439 165 Q HA -0.192 4.141 4.340 -0.012 0.000 0.211 165 Q C 2.008 178.018 176.000 0.017 0.000 0.978 165 Q CA 1.257 57.050 55.803 -0.017 0.000 0.897 165 Q CB -0.218 28.505 28.738 -0.027 0.000 0.956 165 Q HN 0.654 nan 8.270 nan 0.000 0.483 166 K N 0.182 120.612 120.400 0.051 0.000 2.314 166 K HA 0.042 4.355 4.320 -0.012 0.000 0.198 166 K C 0.592 177.224 176.600 0.054 0.000 1.045 166 K CA 0.559 56.877 56.287 0.051 0.000 0.988 166 K CB 0.448 32.985 32.500 0.061 0.000 0.783 166 K HN -0.047 nan 8.250 nan 0.000 0.484 167 K N 0.521 120.983 120.400 0.102 0.000 3.301 167 K HA 0.237 4.550 4.320 -0.012 0.000 0.170 167 K C 0.164 176.815 176.600 0.085 0.000 1.061 167 K CA -0.128 56.184 56.287 0.042 0.000 0.807 167 K CB 0.961 33.416 32.500 -0.076 0.000 0.889 167 K HN -0.045 nan 8.250 nan 0.000 0.564 168 R N 0.654 121.178 120.500 0.041 0.000 2.115 168 R HA -0.225 4.108 4.340 -0.012 0.000 0.239 168 R C 2.204 178.486 176.300 -0.031 0.000 1.133 168 R CA 2.252 58.340 56.100 -0.021 0.000 0.935 168 R CB -0.341 29.925 30.300 -0.057 0.000 0.853 168 R HN 0.371 nan 8.270 nan 0.000 0.433 169 A N 1.178 123.977 122.820 -0.036 0.000 1.908 169 A HA -0.228 4.085 4.320 -0.012 0.000 0.218 169 A C 1.993 179.560 177.584 -0.028 0.000 1.181 169 A CA 1.658 53.670 52.037 -0.041 0.000 0.627 169 A CB -0.453 18.510 19.000 -0.061 0.000 0.818 169 A HN 0.389 nan 8.150 nan 0.000 0.445 170 E N -1.438 118.726 120.200 -0.061 0.000 2.051 170 E HA -0.215 4.128 4.350 -0.012 0.000 0.192 170 E C 1.896 178.475 176.600 -0.035 0.000 0.991 170 E CA 1.598 57.935 56.400 -0.104 0.000 0.799 170 E CB -0.331 29.235 29.700 -0.224 0.000 0.748 170 E HN 0.768 nan 8.360 nan 0.000 0.449 171 Y N 0.484 120.826 120.300 0.070 0.000 2.200 171 Y HA -0.156 4.387 4.550 -0.011 0.000 0.290 171 Y C 2.346 178.444 175.900 0.330 0.000 1.137 171 Y CA 1.018 59.253 58.100 0.226 0.000 1.163 171 Y CB -0.654 37.872 38.460 0.110 0.000 0.988 171 Y HN 0.044 nan 8.280 nan 0.000 0.518 172 A N 0.194 123.156 122.820 0.236 0.000 1.877 172 A HA -0.217 4.096 4.320 -0.012 0.000 0.216 172 A C 2.201 179.923 177.584 0.230 0.000 1.186 172 A CA 1.941 54.110 52.037 0.220 0.000 0.620 172 A CB -0.536 18.478 19.000 0.024 0.000 0.822 172 A HN 0.407 nan 8.150 nan 0.000 0.443 173 K N -0.538 119.938 120.400 0.126 0.000 2.057 173 K HA -0.173 4.140 4.320 -0.012 0.000 0.207 173 K C 2.151 178.807 176.600 0.093 0.000 1.049 173 K CA 1.448 57.781 56.287 0.076 0.000 0.931 173 K CB -0.161 32.348 32.500 0.016 0.000 0.714 173 K HN 0.705 nan 8.250 nan 0.000 0.440 174 E N 0.069 120.342 120.200 0.121 0.000 2.038 174 E HA -0.217 4.126 4.350 -0.012 0.000 0.195 174 E C 1.624 178.210 176.600 -0.023 0.000 1.000 174 E CA 1.457 57.880 56.400 0.039 0.000 0.803 174 E CB -0.065 29.682 29.700 0.079 0.000 0.750 174 E HN 0.377 nan 8.360 nan 0.000 0.448 175 W N 0.142 121.550 121.300 0.179 0.000 2.518 175 W HA 0.128 4.782 4.660 -0.011 0.000 0.273 175 W C 2.396 178.956 176.519 0.069 0.000 1.247 175 W CA 0.829 58.250 57.345 0.128 0.000 1.288 175 W CB -0.177 29.369 29.460 0.143 0.000 1.107 175 W HN 0.198 nan 8.180 nan 0.000 0.586 176 A N 0.364 123.330 122.820 0.244 0.000 1.933 176 A HA -0.051 4.262 4.320 -0.012 0.000 0.218 176 A C 2.089 179.712 177.584 0.065 0.000 1.175 176 A CA 2.214 54.321 52.037 0.118 0.000 0.628 176 A CB -1.096 17.945 19.000 0.068 0.000 0.814 176 A HN 0.162 nan 8.150 nan 0.000 0.444 177 A N -0.808 122.036 122.820 0.040 0.000 1.872 177 A HA -0.161 4.152 4.320 -0.012 0.000 0.214 177 A C 2.206 179.773 177.584 -0.028 0.000 1.187 177 A CA 1.688 53.725 52.037 0.000 0.000 0.614 177 A CB -0.587 18.400 19.000 -0.023 0.000 0.826 177 A HN 0.642 nan 8.150 nan 0.000 0.442 178 Q N -0.360 119.389 119.800 -0.086 0.000 2.084 178 Q HA -0.095 4.238 4.340 -0.012 0.000 0.202 178 Q C 1.756 177.748 176.000 -0.014 0.000 0.978 178 Q CA 1.619 57.337 55.803 -0.140 0.000 0.844 178 Q CB -0.191 28.294 28.738 -0.422 0.000 0.898 178 Q HN 0.662 nan 8.270 nan 0.000 0.426 179 L N -0.372 120.900 121.223 0.082 0.000 2.446 179 L HA 0.042 4.375 4.340 -0.012 0.000 0.219 179 L C 0.373 177.302 176.870 0.098 0.000 1.116 179 L CA 0.004 54.945 54.840 0.167 0.000 0.844 179 L CB 0.206 42.411 42.059 0.244 0.000 0.970 179 L HN 0.236 nan 8.230 nan 0.000 0.457 180 Q N 1.392 121.219 119.800 0.045 0.000 2.470 180 Q HA -0.148 4.185 4.340 -0.012 0.000 0.294 180 Q C 0.056 176.042 176.000 -0.023 0.000 1.356 180 Q CA 1.237 57.054 55.803 0.023 0.000 0.805 180 Q CB -2.009 26.750 28.738 0.036 0.000 1.157 180 Q HN 0.650 nan 8.270 nan 0.000 0.431 181 T N -4.460 110.056 114.554 -0.064 0.000 2.906 181 T HA 0.731 5.074 4.350 -0.012 0.000 0.295 181 T C 0.161 174.802 174.700 -0.099 0.000 1.075 181 T CA -0.740 61.266 62.100 -0.156 0.000 1.005 181 T CB 2.466 71.108 68.868 -0.376 0.000 1.136 181 T HN -0.033 nan 8.240 nan 0.000 0.498 182 V N 2.058 121.899 119.914 -0.122 0.000 2.649 182 V HA 0.431 4.544 4.120 -0.012 0.000 0.292 182 V C 0.031 176.005 176.094 -0.200 0.000 1.055 182 V CA -0.490 61.697 62.300 -0.189 0.000 1.023 182 V CB 0.709 32.409 31.823 -0.205 0.000 0.992 182 V HN 0.757 nan 8.190 nan 0.000 0.480 183 I N 4.445 124.885 120.570 -0.216 0.000 2.439 183 I HA 0.336 4.499 4.170 -0.012 0.000 0.285 183 I C -0.725 175.296 176.117 -0.160 0.000 1.021 183 I CA -0.628 60.603 61.300 -0.115 0.000 1.091 183 I CB 2.078 40.105 38.000 0.045 0.000 1.242 183 I HN 0.249 nan 8.210 nan 0.000 0.439 184 V N 7.142 126.967 119.914 -0.149 0.000 2.288 184 V HA 0.196 4.309 4.120 -0.012 0.000 0.266 184 V C -0.108 175.922 176.094 -0.107 0.000 1.048 184 V CA -0.503 61.704 62.300 -0.156 0.000 0.842 184 V CB 1.247 32.962 31.823 -0.180 0.000 1.064 184 V HN 0.401 nan 8.190 nan 0.000 0.472 185 L N 6.912 128.085 121.223 -0.083 0.000 2.312 185 L HA 0.407 4.740 4.340 -0.012 0.000 0.287 185 L C 0.476 177.296 176.870 -0.082 0.000 1.091 185 L CA 0.124 54.917 54.840 -0.078 0.000 0.846 185 L CB 0.126 42.108 42.059 -0.129 0.000 1.219 185 L HN 0.471 nan 8.230 nan 0.000 0.439 186 K N 3.527 123.869 120.400 -0.097 0.000 2.319 186 K HA 0.677 4.990 4.320 -0.012 0.000 0.265 186 K C 0.285 176.888 176.600 0.005 0.000 1.000 186 K CA 0.265 56.509 56.287 -0.071 0.000 0.943 186 K CB 0.686 33.080 32.500 -0.176 0.000 0.950 186 K HN 0.877 nan 8.250 nan 0.000 0.485 187 G N 0.465 109.283 108.800 0.031 0.000 2.327 187 G HA2 -0.139 3.814 3.960 -0.012 0.000 0.291 187 G HA3 -0.139 3.814 3.960 -0.012 0.000 0.291 187 G C 0.057 174.983 174.900 0.043 0.000 1.290 187 G CA -0.528 44.598 45.100 0.044 0.000 0.857 187 G HN 0.549 nan 8.290 nan 0.000 0.520 188 N N -0.287 118.436 118.700 0.039 0.000 2.036 188 N HA -0.143 4.590 4.740 -0.012 0.000 0.199 188 N C 0.703 176.247 175.510 0.057 0.000 1.036 188 N CA 1.809 54.883 53.050 0.041 0.000 0.870 188 N CB 0.009 38.518 38.487 0.037 0.000 1.055 188 N HN 0.587 nan 8.380 nan 0.000 0.436 189 Q N 0.808 120.649 119.800 0.069 0.000 2.508 189 Q HA 0.228 4.561 4.340 -0.012 0.000 0.247 189 Q C -1.069 174.976 176.000 0.076 0.000 1.047 189 Q CA -0.305 55.563 55.803 0.109 0.000 0.783 189 Q CB 1.268 30.102 28.738 0.159 0.000 1.172 189 Q HN 0.111 nan 8.270 nan 0.000 0.515 190 T N 1.388 115.980 114.554 0.064 0.000 2.908 190 T HA 0.054 4.397 4.350 -0.012 0.000 0.301 190 T C 0.174 174.892 174.700 0.030 0.000 1.019 190 T CA 0.108 62.223 62.100 0.025 0.000 1.152 190 T CB 0.419 69.291 68.868 0.007 0.000 0.966 190 T HN 0.167 nan 8.240 nan 0.000 0.540 191 V N 5.215 125.122 119.914 -0.012 0.000 2.427 191 V HA 0.397 4.510 4.120 -0.012 0.000 0.286 191 V C -0.004 176.059 176.094 -0.051 0.000 1.034 191 V CA -0.725 61.566 62.300 -0.015 0.000 0.893 191 V CB 1.237 33.036 31.823 -0.041 0.000 0.982 191 V HN 0.672 nan 8.190 nan 0.000 0.452 192 I N 4.583 125.133 120.570 -0.035 0.000 2.359 192 I HA 0.625 4.788 4.170 -0.012 0.000 0.284 192 I C 0.406 176.395 176.117 -0.213 0.000 1.018 192 I CA -0.000 61.195 61.300 -0.175 0.000 1.173 192 I CB 1.488 39.386 38.000 -0.169 0.000 1.326 192 I HN 0.653 nan 8.210 nan 0.000 0.462 193 A N 6.477 129.123 122.820 -0.290 0.000 2.288 193 A HA 0.829 5.142 4.320 -0.012 0.000 0.320 193 A C -0.905 176.470 177.584 -0.347 0.000 1.217 193 A CA -0.307 51.616 52.037 -0.190 0.000 0.840 193 A CB 0.295 19.267 19.000 -0.047 0.000 1.179 193 A HN 0.434 nan 8.150 nan 0.000 0.504 194 F N 2.451 122.416 119.950 0.025 0.000 2.432 194 F HA 0.471 4.991 4.527 -0.012 0.000 0.329 194 F C -1.505 174.296 175.800 0.000 0.000 1.076 194 F CA -1.824 56.180 58.000 0.006 0.000 1.018 194 F CB 1.614 40.622 39.000 0.013 0.000 1.201 194 F HN 0.400 nan 8.300 nan 0.000 0.489 195 P HA -0.168 nan 4.420 nan 0.000 0.219 195 P C 0.615 177.963 177.300 0.079 0.000 1.146 195 P CA 1.380 64.536 63.100 0.094 0.000 0.808 195 P CB 0.025 31.767 31.700 0.070 0.000 0.779 196 D N -2.045 118.414 120.400 0.098 0.000 2.336 196 D HA 0.087 4.720 4.640 -0.012 0.000 0.229 196 D C 1.445 177.772 176.300 0.045 0.000 1.061 196 D CA 0.580 54.611 54.000 0.051 0.000 0.875 196 D CB -0.814 40.000 40.800 0.023 0.000 0.904 196 D HN 0.243 nan 8.370 nan 0.000 0.525 197 G N -0.153 108.687 108.800 0.068 0.000 2.232 197 G HA2 -0.248 3.705 3.960 -0.012 0.000 0.226 197 G HA3 -0.248 3.705 3.960 -0.012 0.000 0.226 197 G C -0.141 174.784 174.900 0.041 0.000 0.996 197 G CA -0.035 45.087 45.100 0.037 0.000 0.626 197 G HN 0.411 nan 8.290 nan 0.000 0.509 198 D N 0.931 121.387 120.400 0.094 0.000 2.423 198 D HA 0.511 5.144 4.640 -0.012 0.000 0.238 198 D C 0.923 177.330 176.300 0.178 0.000 1.142 198 D CA 1.074 55.129 54.000 0.092 0.000 0.884 198 D CB 1.015 41.905 40.800 0.151 0.000 1.199 198 D HN 1.122 nan 8.370 nan 0.000 0.438 199 C N 0.831 120.091 119.300 -0.066 0.000 3.090 199 C HA 0.811 5.264 4.460 -0.012 0.000 0.347 199 C C -1.665 173.160 174.990 -0.274 0.000 1.147 199 C CA -1.069 57.935 59.018 -0.022 0.000 1.305 199 C CB -0.102 27.605 27.740 -0.055 0.000 1.692 199 C HN 0.660 nan 8.230 nan 0.000 0.506 200 W N 1.251 122.578 121.300 0.045 0.000 3.062 200 W HA 0.798 5.451 4.660 -0.012 0.000 0.336 200 W C -1.025 175.498 176.519 0.007 0.000 1.224 200 W CA -0.962 56.415 57.345 0.054 0.000 1.159 200 W CB 1.324 30.869 29.460 0.142 0.000 1.454 200 W HN 0.691 nan 8.180 nan 0.000 0.569 201 L N 2.153 123.536 121.223 0.267 0.000 2.346 201 L HA 0.418 4.751 4.340 -0.012 0.000 0.274 201 L C -0.313 176.806 176.870 0.416 0.000 1.007 201 L CA -1.000 53.934 54.840 0.157 0.000 0.818 201 L CB 1.573 43.514 42.059 -0.197 0.000 1.284 201 L HN 0.383 nan 8.230 nan 0.000 0.424 202 N N 3.691 122.594 118.700 0.339 0.000 2.444 202 N HA 0.264 4.997 4.740 -0.012 0.000 0.271 202 N C -1.814 173.907 175.510 0.352 0.000 1.069 202 N CA -1.472 51.785 53.050 0.344 0.000 0.965 202 N CB 1.294 39.885 38.487 0.174 0.000 1.092 202 N HN 0.308 nan 8.380 nan 0.000 0.476 203 P HA 0.044 nan 4.420 nan 0.000 0.245 203 P C -0.169 177.044 177.300 -0.144 0.000 1.203 203 P CA 0.356 63.436 63.100 -0.033 0.000 0.792 203 P CB 0.131 31.698 31.700 -0.221 0.000 0.997 204 T N -3.161 111.258 114.554 -0.225 0.000 2.897 204 T HA 0.630 4.973 4.350 -0.012 0.000 0.278 204 T C 0.482 175.106 174.700 -0.126 0.000 0.981 204 T CA 0.048 61.987 62.100 -0.268 0.000 0.973 204 T CB 1.107 69.656 68.868 -0.532 0.000 1.092 204 T HN 0.284 nan 8.240 nan 0.000 0.543 205 G N 0.969 109.707 108.800 -0.104 0.000 2.662 205 G HA2 0.288 4.241 3.960 -0.012 0.000 0.686 205 G HA3 0.288 4.241 3.960 -0.012 0.000 0.686 205 G C -1.001 173.879 174.900 -0.033 0.000 1.271 205 G CA -0.332 44.734 45.100 -0.058 0.000 0.816 205 G HN 1.674 nan 8.290 nan 0.000 0.608 206 N N -2.096 116.589 118.700 -0.026 0.000 3.277 206 N HA 0.654 5.387 4.740 -0.012 0.000 0.278 206 N C 1.341 176.838 175.510 -0.021 0.000 1.544 206 N CA 0.407 53.447 53.050 -0.017 0.000 0.869 206 N CB 0.361 38.842 38.487 -0.010 0.000 1.584 206 N HN 1.472 nan 8.380 nan 0.000 0.564 207 G N -1.033 107.750 108.800 -0.029 0.000 2.527 207 G HA2 -0.071 3.882 3.960 -0.012 0.000 0.219 207 G HA3 -0.071 3.882 3.960 -0.012 0.000 0.219 207 G C 1.142 176.010 174.900 -0.053 0.000 1.117 207 G CA 0.983 46.058 45.100 -0.041 0.000 0.759 207 G HN 0.858 nan 8.290 nan 0.000 0.556 208 A N 0.376 123.166 122.820 -0.050 0.000 2.070 208 A HA 0.149 4.463 4.320 -0.012 0.000 0.220 208 A C 2.238 179.761 177.584 -0.102 0.000 1.159 208 A CA 0.766 52.763 52.037 -0.066 0.000 0.656 208 A CB -0.200 18.778 19.000 -0.038 0.000 0.800 208 A HN 0.396 nan 8.150 nan 0.000 0.453 209 L N -0.932 120.246 121.223 -0.075 0.000 2.478 209 L HA 0.032 4.365 4.340 -0.012 0.000 0.223 209 L C 1.785 178.652 176.870 -0.004 0.000 1.140 209 L CA 0.362 55.170 54.840 -0.053 0.000 0.842 209 L CB -0.256 41.794 42.059 -0.014 0.000 0.953 209 L HN 0.368 nan 8.230 nan 0.000 0.452 210 A N 1.175 123.988 122.820 -0.011 0.000 3.051 210 A HA 0.210 4.523 4.320 -0.012 0.000 0.257 210 A C 0.278 177.853 177.584 -0.015 0.000 1.785 210 A CA 0.310 52.345 52.037 -0.004 0.000 1.420 210 A CB -0.526 18.471 19.000 -0.005 0.000 1.063 210 A HN 0.258 nan 8.150 nan 0.000 0.630 211 K N 0.248 120.636 120.400 -0.019 0.000 2.546 211 K HA 0.480 4.793 4.320 -0.012 0.000 0.264 211 K C 0.220 176.807 176.600 -0.021 0.000 0.937 211 K CA -0.479 55.793 56.287 -0.025 0.000 0.833 211 K CB 1.432 33.910 32.500 -0.037 0.000 1.378 211 K HN 0.470 nan 8.250 nan 0.000 0.432 212 G N 0.504 109.291 108.800 -0.023 0.000 2.321 212 G HA2 0.321 4.274 3.960 -0.012 0.000 0.237 212 G HA3 0.321 4.274 3.960 -0.012 0.000 0.237 212 G C 0.900 175.802 174.900 0.003 0.000 1.282 212 G CA 0.906 45.998 45.100 -0.013 0.000 0.886 212 G HN 1.039 nan 8.290 nan 0.000 0.528 213 G N 1.112 109.926 108.800 0.024 0.000 2.279 213 G HA2 -0.290 3.663 3.960 -0.012 0.000 0.223 213 G HA3 -0.290 3.663 3.960 -0.012 0.000 0.223 213 G C 1.625 176.556 174.900 0.052 0.000 1.015 213 G CA 1.002 46.122 45.100 0.032 0.000 0.621 213 G HN 1.791 nan 8.290 nan 0.000 0.506 214 T N -0.748 113.845 114.554 0.065 0.000 2.881 214 T HA 0.206 4.549 4.350 -0.012 0.000 0.270 214 T C 2.413 177.221 174.700 0.180 0.000 1.068 214 T CA 1.901 64.081 62.100 0.133 0.000 1.131 214 T CB -0.524 68.413 68.868 0.115 0.000 0.871 214 T HN 1.299 nan 8.240 nan 0.000 0.479 215 G N 1.270 110.138 108.800 0.113 0.000 2.421 215 G HA2 -0.099 3.854 3.960 -0.012 0.000 0.217 215 G HA3 -0.099 3.854 3.960 -0.012 0.000 0.217 215 G C 1.324 176.209 174.900 -0.026 0.000 1.143 215 G CA 0.675 45.782 45.100 0.012 0.000 0.784 215 G HN 0.457 nan 8.290 nan 0.000 0.541 216 D N 0.827 121.238 120.400 0.018 0.000 2.117 216 D HA -0.121 4.512 4.640 -0.012 0.000 0.198 216 D C 2.961 179.265 176.300 0.008 0.000 0.982 216 D CA 1.860 55.861 54.000 0.002 0.000 0.828 216 D CB -0.673 40.136 40.800 0.014 0.000 0.967 216 D HN 0.456 nan 8.370 nan 0.000 0.464 217 T N -0.119 114.463 114.554 0.046 0.000 2.788 217 T HA -0.152 4.191 4.350 -0.012 0.000 0.268 217 T C 2.081 176.804 174.700 0.039 0.000 1.044 217 T CA 0.738 62.881 62.100 0.073 0.000 1.139 217 T CB -0.516 68.426 68.868 0.124 0.000 0.867 217 T HN 0.046 nan 8.240 nan 0.000 0.454 218 L N 1.839 123.018 121.223 -0.074 0.000 2.017 218 L HA 0.004 4.337 4.340 -0.012 0.000 0.208 218 L C 2.592 179.362 176.870 -0.166 0.000 1.073 218 L CA 2.172 56.831 54.840 -0.302 0.000 0.745 218 L CB -1.423 40.227 42.059 -0.680 0.000 0.894 218 L HN 0.272 nan 8.230 nan 0.000 0.432 219 T N 0.226 114.704 114.554 -0.125 0.000 2.720 219 T HA -0.054 4.289 4.350 -0.012 0.000 0.268 219 T C 1.055 175.726 174.700 -0.048 0.000 1.037 219 T CA 0.973 63.019 62.100 -0.090 0.000 1.144 219 T CB -0.955 67.869 68.868 -0.075 0.000 0.864 219 T HN 0.619 nan 8.240 nan 0.000 0.444 223 L N 2.511 123.733 121.223 -0.001 0.000 2.012 223 L HA 0.124 4.457 4.340 -0.012 0.000 0.210 223 L C 1.606 178.513 176.870 0.061 0.000 1.073 223 L CA 2.480 57.333 54.840 0.022 0.000 0.748 223 L CB -0.898 41.170 42.059 0.015 0.000 0.891 223 L HN 0.264 nan 8.230 nan 0.000 0.431 227 C N 0.102 119.515 119.300 0.189 0.000 2.563 227 C HA 0.025 4.478 4.460 -0.012 0.000 0.268 227 C C 2.324 177.485 174.990 0.285 0.000 1.365 227 C CA 0.514 59.654 59.018 0.204 0.000 1.754 227 C CB -0.769 27.084 27.740 0.188 0.000 1.932 227 C HN 0.834 nan 8.230 nan 0.000 0.536 228 C N -2.307 117.194 119.300 0.336 0.000 3.228 228 C HA 0.318 4.771 4.460 -0.012 0.000 0.290 228 C C 0.685 175.823 174.990 0.248 0.000 1.301 228 C CA -0.305 58.939 59.018 0.377 0.000 1.703 228 C CB -1.623 26.283 27.740 0.276 0.000 2.141 228 C HN 0.567 nan 8.230 nan 0.000 0.656 229 H N 1.335 120.517 119.070 0.187 0.000 2.458 229 H HA 0.239 4.788 4.556 -0.012 0.000 0.330 229 H C 0.468 175.861 175.328 0.107 0.000 1.111 229 H CA 0.108 56.247 56.048 0.151 0.000 1.245 229 H CB 1.983 31.820 29.762 0.124 0.000 1.456 229 H HN 0.174 nan 8.280 nan 0.000 0.488 230 E N 1.285 121.599 120.200 0.189 0.000 2.152 230 E HA -0.112 4.231 4.350 -0.012 0.000 0.192 230 E C 0.026 176.673 176.600 0.079 0.000 0.983 230 E CA 0.739 57.205 56.400 0.111 0.000 0.818 230 E CB 0.275 30.025 29.700 0.082 0.000 0.758 230 E HN 0.467 nan 8.360 nan 0.000 0.467 231 D N -0.781 119.671 120.400 0.087 0.000 2.373 231 D HA 0.103 4.736 4.640 -0.012 0.000 0.227 231 D C -1.991 174.264 176.300 -0.075 0.000 1.091 231 D CA -2.370 51.589 54.000 -0.069 0.000 0.840 231 D CB 1.507 42.136 40.800 -0.285 0.000 1.060 231 D HN -0.110 nan 8.370 nan 0.000 0.502 232 P HA -0.127 nan 4.420 nan 0.000 0.218 232 P C 0.982 178.216 177.300 -0.109 0.000 1.148 232 P CA 1.276 64.339 63.100 -0.062 0.000 0.822 232 P CB 0.402 32.084 31.700 -0.030 0.000 0.784 233 K N -1.466 118.797 120.400 -0.227 0.000 2.057 233 K HA -0.168 4.145 4.320 -0.012 0.000 0.207 233 K C 2.089 178.516 176.600 -0.287 0.000 1.049 233 K CA 1.218 57.316 56.287 -0.314 0.000 0.931 233 K CB -0.617 31.411 32.500 -0.787 0.000 0.714 233 K HN 0.302 nan 8.250 nan 0.000 0.440 234 H N 0.370 119.263 119.070 -0.295 0.000 2.423 234 H HA 0.038 4.587 4.556 -0.012 0.000 0.297 234 H C 2.075 177.120 175.328 -0.473 0.000 1.075 234 H CA 1.151 57.010 56.048 -0.315 0.000 1.342 234 H CB -0.424 29.344 29.762 0.011 0.000 1.395 234 H HN 0.257 nan 8.280 nan 0.000 0.530 235 A N 0.628 123.199 122.820 -0.414 0.000 1.877 235 A HA -0.125 4.188 4.320 -0.012 0.000 0.216 235 A C 2.790 180.135 177.584 -0.399 0.000 1.186 235 A CA 1.801 53.417 52.037 -0.702 0.000 0.620 235 A CB -0.876 17.923 19.000 -0.335 0.000 0.822 235 A HN 0.224 nan 8.150 nan 0.000 0.443 236 V N 0.070 119.837 119.914 -0.245 0.000 2.295 236 V HA -0.257 3.856 4.120 -0.012 0.000 0.246 236 V C 2.586 178.524 176.094 -0.261 0.000 1.049 236 V CA 2.006 64.190 62.300 -0.194 0.000 1.024 236 V CB -0.833 30.929 31.823 -0.101 0.000 0.648 236 V HN 0.559 nan 8.190 nan 0.000 0.447 237 L N 0.006 120.991 121.223 -0.397 0.000 2.046 237 L HA -0.199 4.134 4.340 -0.012 0.000 0.208 237 L C 2.251 178.894 176.870 -0.378 0.000 1.077 237 L CA 2.071 56.514 54.840 -0.661 0.000 0.747 237 L CB -0.760 40.274 42.059 -1.707 0.000 0.896 237 L HN 0.427 nan 8.230 nan 0.000 0.432 238 N N -0.427 118.112 118.700 -0.268 0.000 2.244 238 N HA -0.118 4.615 4.740 -0.012 0.000 0.183 238 N C 1.929 177.355 175.510 -0.140 0.000 1.016 238 N CA 0.819 53.805 53.050 -0.106 0.000 0.866 238 N CB -0.089 38.313 38.487 -0.142 0.000 0.980 238 N HN 0.311 nan 8.380 nan 0.000 0.430 239 A N 0.823 123.533 122.820 -0.183 0.000 1.873 239 A HA -0.074 4.239 4.320 -0.012 0.000 0.215 239 A C 2.380 179.930 177.584 -0.056 0.000 1.186 239 A CA 1.062 53.024 52.037 -0.126 0.000 0.616 239 A CB -0.751 18.169 19.000 -0.134 0.000 0.823 239 A HN 0.075 nan 8.150 nan 0.000 0.442 240 V N -1.360 118.510 119.914 -0.073 0.000 2.343 240 V HA -0.277 3.836 4.120 -0.012 0.000 0.247 240 V C 2.348 178.487 176.094 0.075 0.000 1.051 240 V CA 2.162 64.442 62.300 -0.033 0.000 1.036 240 V CB -1.011 30.775 31.823 -0.061 0.000 0.654 240 V HN 0.694 nan 8.190 nan 0.000 0.451 241 Y N 0.474 120.759 120.300 -0.025 0.000 2.114 241 Y HA -0.191 4.352 4.550 -0.012 0.000 0.284 241 Y C 2.229 178.080 175.900 -0.081 0.000 1.143 241 Y CA 1.684 59.780 58.100 -0.007 0.000 1.135 241 Y CB -0.277 38.203 38.460 0.033 0.000 0.980 241 Y HN 0.124 nan 8.280 nan 0.000 0.499 242 L N -0.621 120.684 121.223 0.136 0.000 2.131 242 L HA -0.256 4.077 4.340 -0.012 0.000 0.210 242 L C 2.694 179.591 176.870 0.044 0.000 1.092 242 L CA 1.591 56.440 54.840 0.015 0.000 0.759 242 L CB -0.890 41.088 42.059 -0.136 0.000 0.903 242 L HN 0.427 nan 8.230 nan 0.000 0.435 243 H N 0.391 119.436 119.070 -0.042 0.000 2.319 243 H HA -0.154 4.394 4.556 -0.012 0.000 0.299 243 H C 2.008 177.307 175.328 -0.048 0.000 1.092 243 H CA 1.869 57.896 56.048 -0.035 0.000 1.302 243 H CB 0.093 29.830 29.762 -0.042 0.000 1.373 243 H HN 0.324 nan 8.280 nan 0.000 0.497 244 G N 0.034 108.828 108.800 -0.010 0.000 2.408 244 G HA2 -0.177 3.776 3.960 -0.012 0.000 0.217 244 G HA3 -0.177 3.776 3.960 -0.012 0.000 0.217 244 G C 1.956 176.778 174.900 -0.130 0.000 1.150 244 G CA 0.919 45.956 45.100 -0.104 0.000 0.776 244 G HN 0.572 nan 8.290 nan 0.000 0.542 245 A N -0.075 122.667 122.820 -0.129 0.000 1.972 245 A HA -0.057 4.256 4.320 -0.012 0.000 0.219 245 A C 2.521 180.132 177.584 0.044 0.000 1.169 245 A CA 1.693 53.712 52.037 -0.030 0.000 0.635 245 A CB -0.876 18.169 19.000 0.076 0.000 0.810 245 A HN 0.415 nan 8.150 nan 0.000 0.446 246 C N -1.163 118.144 119.300 0.012 0.000 2.440 246 C HA 0.097 4.550 4.460 -0.012 0.000 0.278 246 C C 3.285 178.290 174.990 0.025 0.000 1.295 246 C CA 0.674 59.712 59.018 0.032 0.000 1.738 246 C CB -1.258 26.474 27.740 -0.014 0.000 1.987 246 C HN 0.714 nan 8.230 nan 0.000 0.492 247 A N 0.651 123.433 122.820 -0.062 0.000 1.930 247 A HA -0.178 4.135 4.320 -0.012 0.000 0.217 247 A C 2.025 179.662 177.584 0.088 0.000 1.175 247 A CA 1.532 53.548 52.037 -0.035 0.000 0.627 247 A CB -0.493 18.431 19.000 -0.127 0.000 0.815 247 A HN 0.718 nan 8.150 nan 0.000 0.443 248 E N -0.717 119.513 120.200 0.049 0.000 2.072 248 E HA -0.162 4.181 4.350 -0.012 0.000 0.191 248 E C 1.918 178.581 176.600 0.105 0.000 0.985 248 E CA 1.084 57.522 56.400 0.063 0.000 0.801 248 E CB -0.261 29.454 29.700 0.025 0.000 0.750 248 E HN 0.483 nan 8.360 nan 0.000 0.452 249 L N 1.448 122.746 121.223 0.126 0.000 2.046 249 L HA -0.157 4.176 4.340 -0.012 0.000 0.208 249 L C 2.002 178.985 176.870 0.189 0.000 1.077 249 L CA 1.660 56.583 54.840 0.139 0.000 0.747 249 L CB -0.696 41.452 42.059 0.148 0.000 0.896 249 L HN 0.363 nan 8.230 nan 0.000 0.432 250 W N 0.577 121.898 121.300 0.036 0.000 2.335 250 W HA -0.287 4.367 4.660 -0.011 0.000 0.311 250 W C 2.048 178.663 176.519 0.160 0.000 1.213 250 W CA 2.645 60.026 57.345 0.060 0.000 1.274 250 W CB -0.680 28.745 29.460 -0.057 0.000 1.148 250 W HN 0.465 nan 8.180 nan 0.000 0.498 251 T N -1.532 113.136 114.554 0.191 0.000 3.098 251 T HA -0.141 4.202 4.350 -0.012 0.000 0.266 251 T C 1.110 175.788 174.700 -0.037 0.000 1.145 251 T CA 1.399 63.532 62.100 0.054 0.000 1.092 251 T CB -0.452 68.481 68.868 0.108 0.000 0.908 251 T HN -0.057 nan 8.240 nan 0.000 0.526 252 D N 2.177 122.560 120.400 -0.028 0.000 2.117 252 D HA -0.048 4.585 4.640 -0.012 0.000 0.197 252 D C 1.920 178.130 176.300 -0.150 0.000 0.987 252 D CA 1.209 55.173 54.000 -0.061 0.000 0.829 252 D CB 0.004 40.785 40.800 -0.032 0.000 0.961 252 D HN 0.671 nan 8.370 nan 0.000 0.460 253 E N -1.488 118.546 120.200 -0.276 0.000 2.601 253 E HA 0.104 4.447 4.350 -0.012 0.000 0.219 253 E C -0.357 175.758 176.600 -0.809 0.000 0.964 253 E CA -0.113 55.984 56.400 -0.504 0.000 1.050 253 E CB 0.787 30.139 29.700 -0.580 0.000 1.068 253 E HN 0.333 nan 8.360 nan 0.000 0.496 254 H N -0.661 118.093 119.070 -0.527 0.000 2.690 254 H HA 0.257 4.807 4.556 -0.011 0.000 0.368 254 H C -0.541 174.582 175.328 -0.342 0.000 1.150 254 H CA -0.789 54.873 56.048 -0.644 0.000 1.174 254 H CB 1.722 30.524 29.762 -1.601 0.000 1.684 254 H HN -0.149 nan 8.280 nan 0.000 0.538 255 S N 0.915 116.631 115.700 0.027 0.000 2.549 255 S HA 0.223 4.686 4.470 -0.012 0.000 0.283 255 S C 1.411 176.189 174.600 0.298 0.000 1.320 255 S CA -0.090 58.196 58.200 0.142 0.000 1.058 255 S CB 0.312 63.627 63.200 0.191 0.000 0.882 255 S HN 0.801 nan 8.310 nan 0.000 0.498 256 A N 4.761 127.687 122.820 0.177 0.000 2.070 256 A HA -0.098 4.215 4.320 -0.012 0.000 0.220 256 A C 1.792 179.429 177.584 0.088 0.000 1.159 256 A CA 1.290 53.421 52.037 0.157 0.000 0.656 256 A CB -0.793 18.192 19.000 -0.024 0.000 0.800 256 A HN 0.993 nan 8.150 nan 0.000 0.453 257 H N -0.293 118.870 119.070 0.156 0.000 2.524 257 H HA -0.044 4.505 4.556 -0.012 0.000 0.282 257 H C 2.053 177.449 175.328 0.113 0.000 1.016 257 H CA 1.743 57.852 56.048 0.102 0.000 1.270 257 H CB -0.092 29.718 29.762 0.079 0.000 1.394 257 H HN 0.697 nan 8.280 nan 0.000 0.568 258 T N -1.621 113.131 114.554 0.330 0.000 3.069 258 T HA 0.103 4.446 4.350 -0.012 0.000 0.252 258 T C 0.778 175.575 174.700 0.162 0.000 1.053 258 T CA -0.356 61.919 62.100 0.292 0.000 0.964 258 T CB -0.343 68.756 68.868 0.386 0.000 1.005 258 T HN -0.056 nan 8.240 nan 0.000 0.532 259 L N 2.300 123.466 121.223 -0.095 0.000 2.453 259 L HA 0.456 4.789 4.340 -0.012 0.000 0.272 259 L C -0.656 175.903 176.870 -0.518 0.000 1.182 259 L CA -0.232 54.111 54.840 -0.827 0.000 0.858 259 L CB 0.267 41.675 42.059 -1.084 0.000 1.120 259 L HN 0.254 nan 8.230 nan 0.000 0.474 260 L N 5.719 126.564 121.223 -0.630 0.000 2.329 260 L HA 0.478 4.811 4.340 -0.012 0.000 0.279 260 L C 1.373 177.954 176.870 -0.482 0.000 1.014 260 L CA -0.381 54.210 54.840 -0.414 0.000 0.814 260 L CB 1.611 43.453 42.059 -0.361 0.000 1.257 260 L HN 0.888 nan 8.230 nan 0.000 0.424 261 A N 1.877 124.542 122.820 -0.258 0.000 1.903 261 A HA -0.294 4.019 4.320 -0.012 0.000 0.219 261 A C 2.015 179.502 177.584 -0.162 0.000 1.191 261 A CA 2.563 54.495 52.037 -0.175 0.000 0.638 261 A CB -1.086 17.890 19.000 -0.040 0.000 0.823 261 A HN 1.051 nan 8.150 nan 0.000 0.451 262 H N -1.103 117.916 119.070 -0.086 0.000 2.489 262 H HA 0.029 4.579 4.556 -0.010 0.000 0.293 262 H C 1.492 176.780 175.328 -0.068 0.000 1.066 262 H CA 1.405 57.421 56.048 -0.053 0.000 1.305 262 H CB -0.460 29.284 29.762 -0.030 0.000 1.386 262 H HN 0.641 nan 8.280 nan 0.000 0.551 263 E N 0.640 120.493 120.200 -0.578 0.000 2.274 263 E HA -0.043 4.300 4.350 -0.012 0.000 0.194 263 E C 1.876 178.353 176.600 -0.205 0.000 0.996 263 E CA 0.643 56.811 56.400 -0.387 0.000 0.840 263 E CB 0.034 29.374 29.700 -0.600 0.000 0.772 263 E HN 0.531 nan 8.360 nan 0.000 0.491 264 L N 0.566 121.661 121.223 -0.214 0.000 2.083 264 L HA -0.179 4.154 4.340 -0.012 0.000 0.209 264 L C 2.400 179.264 176.870 -0.010 0.000 1.083 264 L CA 0.884 55.647 54.840 -0.128 0.000 0.752 264 L CB -0.235 41.726 42.059 -0.164 0.000 0.899 264 L HN 0.048 nan 8.230 nan 0.000 0.433 265 S N -0.570 115.143 115.700 0.021 0.000 2.402 265 S HA -0.145 4.318 4.470 -0.012 0.000 0.229 265 S C 1.434 176.083 174.600 0.083 0.000 1.021 265 S CA 1.058 59.303 58.200 0.076 0.000 0.974 265 S CB -0.211 63.042 63.200 0.088 0.000 0.800 265 S HN 0.444 nan 8.310 nan 0.000 0.484 266 D N 1.278 121.719 120.400 0.068 0.000 2.224 266 D HA 0.062 4.695 4.640 -0.012 0.000 0.205 266 D C 1.647 178.001 176.300 0.090 0.000 0.965 266 D CA 0.709 54.758 54.000 0.082 0.000 0.852 266 D CB -0.131 40.720 40.800 0.085 0.000 0.947 266 D HN 0.393 nan 8.370 nan 0.000 0.494 267 I N 0.229 120.852 120.570 0.087 0.000 2.584 267 I HA -0.127 4.036 4.170 -0.012 0.000 0.255 267 I C 2.171 178.372 176.117 0.141 0.000 1.145 267 I CA 0.051 61.420 61.300 0.114 0.000 1.462 267 I CB 0.076 38.144 38.000 0.113 0.000 1.102 267 I HN -0.064 nan 8.210 nan 0.000 0.433 268 L N 2.359 123.671 121.223 0.148 0.000 2.051 268 L HA -0.156 4.177 4.340 -0.012 0.000 0.214 268 L C -0.554 176.476 176.870 0.266 0.000 1.076 268 L CA 2.489 57.460 54.840 0.219 0.000 0.758 268 L CB -1.578 40.624 42.059 0.238 0.000 0.890 268 L HN 0.078 nan 8.230 nan 0.000 0.433 269 P HA -0.197 nan 4.420 nan 0.000 0.215 269 P C 1.501 178.893 177.300 0.152 0.000 1.157 269 P CA 1.861 65.037 63.100 0.127 0.000 0.874 269 P CB -0.077 31.663 31.700 0.067 0.000 0.790 270 R N -0.967 119.623 120.500 0.149 0.000 2.093 270 R HA -0.015 4.318 4.340 -0.012 0.000 0.224 270 R C 2.161 178.582 176.300 0.202 0.000 1.101 270 R CA 0.887 57.073 56.100 0.143 0.000 0.979 270 R CB -1.007 29.361 30.300 0.113 0.000 0.877 270 R HN 0.091 nan 8.270 nan 0.000 0.441 271 V N 0.251 120.316 119.914 0.252 0.000 2.295 271 V HA -0.256 3.857 4.120 -0.012 0.000 0.246 271 V C 1.996 178.390 176.094 0.500 0.000 1.049 271 V CA 1.431 63.931 62.300 0.334 0.000 1.024 271 V CB -0.554 31.454 31.823 0.309 0.000 0.648 271 V HN 0.523 nan 8.190 nan 0.000 0.447 272 W N 1.579 123.024 121.300 0.242 0.000 2.338 272 W HA -0.232 4.420 4.660 -0.012 0.000 0.304 272 W C 2.509 179.162 176.519 0.224 0.000 1.212 272 W CA 2.391 59.880 57.345 0.241 0.000 1.264 272 W CB -0.520 29.019 29.460 0.132 0.000 1.142 272 W HN 0.228 nan 8.180 nan 0.000 0.512 273 K N 0.951 121.604 120.400 0.423 0.000 2.113 273 K HA -0.245 4.068 4.320 -0.012 0.000 0.208 273 K C 2.311 179.022 176.600 0.186 0.000 1.047 273 K CA 1.967 58.394 56.287 0.233 0.000 0.928 273 K CB -0.758 31.815 32.500 0.122 0.000 0.716 273 K HN 0.085 nan 8.250 nan 0.000 0.446 274 R N -1.146 119.447 120.500 0.154 0.000 2.120 274 R HA -0.071 4.262 4.340 -0.012 0.000 0.234 274 R C 1.115 177.302 176.300 -0.188 0.000 1.123 274 R CA 1.417 57.482 56.100 -0.059 0.000 0.975 274 R CB -0.166 30.030 30.300 -0.173 0.000 0.866 274 R HN 0.219 nan 8.270 nan 0.000 0.446 275 F N 0.532 120.547 119.950 0.108 0.000 2.732 275 F HA 0.222 4.742 4.527 -0.012 0.000 0.303 275 F C 0.569 176.414 175.800 0.075 0.000 1.110 275 F CA 0.007 58.038 58.000 0.052 0.000 1.355 275 F CB 0.289 39.283 39.000 -0.010 0.000 1.081 275 F HN -0.039 nan 8.300 nan 0.000 0.565 276 E N 0.000 120.343 120.200 0.238 0.000 2.725 276 E HA 0.000 4.343 4.350 -0.012 0.000 0.291 276 E CA 0.000 56.512 56.400 0.187 0.000 0.976 276 E CB 0.000 29.819 29.700 0.198 0.000 0.812 276 E HN 0.000 nan 8.360 nan 0.000 0.440