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 2ivo_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLALGIEGTA HTLGIGIVSE DKVLANVFDT LTTEKGGIHP KEAAEHHARL DATA SEQUENCE MKPLLRKALS EAGVSLDDID VIAFSQGPGL GPALRVVATA ARALAVKYRK DATA SEQUENCE PIVGVNHCIA HVEITKMFGV KDPVGLYVSG GNTQVLALEG GRYRVFGETL DATA SEQUENCE DIGIGNAIDV FARELGLGFP GGPKVEKLAE KGEKYIELPY AVKGMDLSFS DATA SEQUENCE GLLTEAIRKY RSGKYRVEDL AYSFQETAFA ALVEVTERAV AHTEKDEVVL DATA SEQUENCE VGGVAANNRL REMLRIMTED RGIKFFVPPY DLCRDNGAMI AYTGLRMYKA DATA SEQUENCE GISFRLEETI VKQKFRTDEV EIVWH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 L N 1.532 122.734 121.223 -0.035 0.000 2.346 2 L HA 1.011 5.352 4.340 0.002 0.000 0.274 2 L C -0.392 176.427 176.870 -0.086 0.000 1.007 2 L CA -0.696 54.112 54.840 -0.053 0.000 0.818 2 L CB 2.128 44.153 42.059 -0.056 0.000 1.284 2 L HN 0.860 nan 8.230 nan 0.000 0.424 3 A N 2.812 125.581 122.820 -0.085 0.000 2.386 3 A HA 0.775 5.096 4.320 0.002 0.000 0.311 3 A C -1.459 176.063 177.584 -0.103 0.000 1.068 3 A CA -0.477 51.491 52.037 -0.115 0.000 0.743 3 A CB 1.754 20.682 19.000 -0.119 0.000 1.258 3 A HN 0.581 nan 8.150 nan 0.000 0.429 4 L N 2.127 123.280 121.223 -0.118 0.000 2.296 4 L HA 0.794 5.135 4.340 0.002 0.000 0.286 4 L C 0.253 177.065 176.870 -0.097 0.000 1.023 4 L CA 0.206 54.982 54.840 -0.107 0.000 0.812 4 L CB 1.581 43.568 42.059 -0.120 0.000 1.223 4 L HN 0.782 nan 8.230 nan 0.000 0.421 5 G N 5.959 114.706 108.800 -0.090 0.000 2.513 5 G HA2 0.653 4.614 3.960 0.002 0.000 0.317 5 G HA3 0.653 4.614 3.960 0.002 0.000 0.317 5 G C -1.187 173.671 174.900 -0.070 0.000 1.277 5 G CA -0.517 44.535 45.100 -0.080 0.000 0.955 5 G HN 0.593 nan 8.290 nan 0.000 0.484 6 I N 1.299 121.852 120.570 -0.028 0.000 2.389 6 I HA 0.299 4.470 4.170 0.002 0.000 0.288 6 I C -0.679 175.436 176.117 -0.004 0.000 0.999 6 I CA -0.800 60.485 61.300 -0.025 0.000 1.129 6 I CB 2.201 40.200 38.000 -0.002 0.000 1.288 6 I HN 0.423 nan 8.210 nan 0.000 0.444 7 E N 5.009 125.181 120.200 -0.047 0.000 2.133 7 E HA 0.641 4.992 4.350 0.002 0.000 0.274 7 E C -0.060 176.491 176.600 -0.082 0.000 0.930 7 E CA -0.594 55.795 56.400 -0.019 0.000 0.770 7 E CB 1.649 31.344 29.700 -0.008 0.000 1.104 7 E HN 0.705 nan 8.360 nan 0.000 0.403 8 G N 2.817 111.580 108.800 -0.061 0.000 5.233 8 G HA2 0.004 3.965 3.960 0.002 0.000 0.203 8 G HA3 0.004 3.965 3.960 0.002 0.000 0.203 8 G C 0.623 175.547 174.900 0.040 0.000 0.734 8 G CA 0.077 45.065 45.100 -0.186 0.000 0.662 8 G HN 0.577 nan 8.290 nan 0.000 0.468 9 T N -2.962 111.607 114.554 0.025 0.000 2.951 9 T HA 0.504 4.855 4.350 0.002 0.000 0.268 9 T C 1.380 176.082 174.700 0.004 0.000 1.073 9 T CA 1.623 63.708 62.100 -0.026 0.000 1.134 9 T CB 0.470 69.174 68.868 -0.273 0.000 0.884 9 T HN 0.772 nan 8.240 nan 0.000 0.479 10 A N 0.514 123.367 122.820 0.053 0.000 3.955 10 A HA 0.608 4.929 4.320 0.002 0.000 0.175 10 A C 0.952 178.593 177.584 0.096 0.000 0.682 10 A CA -0.208 51.810 52.037 -0.032 0.000 0.834 10 A CB -0.428 18.515 19.000 -0.094 0.000 1.657 10 A HN 0.371 nan 8.150 nan 0.000 0.820 11 H N -0.274 118.899 119.070 0.172 0.000 2.529 11 H HA 0.143 4.700 4.556 0.002 0.000 0.277 11 H C -0.162 175.277 175.328 0.185 0.000 0.999 11 H CA 0.959 57.074 56.048 0.112 0.000 1.256 11 H CB 0.161 29.957 29.762 0.057 0.000 1.402 11 H HN 0.349 nan 8.280 nan 0.000 0.566 12 T N 1.907 116.664 114.554 0.338 0.000 2.771 12 T HA 0.248 4.599 4.350 0.002 0.000 0.291 12 T C -0.482 174.375 174.700 0.262 0.000 0.954 12 T CA -0.540 61.753 62.100 0.322 0.000 1.045 12 T CB 1.191 70.241 68.868 0.304 0.000 0.917 12 T HN 0.016 nan 8.240 nan 0.000 0.484 13 L N 4.076 125.471 121.223 0.286 0.000 2.265 13 L HA 0.722 5.063 4.340 0.002 0.000 0.289 13 L C 0.200 177.084 176.870 0.022 0.000 1.033 13 L CA 0.133 54.979 54.840 0.010 0.000 0.814 13 L CB 0.507 42.607 42.059 0.069 0.000 1.203 13 L HN 0.716 nan 8.230 nan 0.000 0.423 14 G N 5.859 114.606 108.800 -0.088 0.000 2.566 14 G HA2 0.677 4.638 3.960 0.002 0.000 0.311 14 G HA3 0.677 4.638 3.960 0.002 0.000 0.311 14 G C -1.376 173.391 174.900 -0.222 0.000 1.322 14 G CA -0.436 44.522 45.100 -0.237 0.000 0.969 14 G HN 0.549 nan 8.290 nan 0.000 0.490 15 I N 1.334 121.745 120.570 -0.265 0.000 2.466 15 I HA 0.615 4.787 4.170 0.002 0.000 0.289 15 I C 0.457 176.451 176.117 -0.206 0.000 1.026 15 I CA -0.657 60.531 61.300 -0.188 0.000 1.078 15 I CB 2.537 40.454 38.000 -0.138 0.000 1.249 15 I HN 0.611 nan 8.210 nan 0.000 0.429 16 G N 6.208 114.914 108.800 -0.157 0.000 2.519 16 G HA2 0.842 4.803 3.960 0.002 0.000 0.307 16 G HA3 0.842 4.803 3.960 0.002 0.000 0.307 16 G C -1.302 173.541 174.900 -0.095 0.000 1.266 16 G CA -0.467 44.556 45.100 -0.130 0.000 0.970 16 G HN 0.434 nan 8.290 nan 0.000 0.481 17 I N 0.999 121.523 120.570 -0.076 0.000 2.447 17 I HA 0.521 4.692 4.170 0.002 0.000 0.287 17 I C -0.300 175.791 176.117 -0.043 0.000 1.023 17 I CA -1.011 60.250 61.300 -0.065 0.000 1.083 17 I CB 2.258 40.218 38.000 -0.067 0.000 1.245 17 I HN 0.460 nan 8.210 nan 0.000 0.434 18 V N 2.489 122.384 119.914 -0.031 0.000 3.049 18 V HA 0.827 4.948 4.120 0.002 0.000 0.309 18 V C -0.167 175.927 176.094 0.001 0.000 1.148 18 V CA -0.427 61.871 62.300 -0.004 0.000 0.990 18 V CB 1.721 33.567 31.823 0.039 0.000 1.039 18 V HN 0.751 nan 8.190 nan 0.000 0.430 19 S N 1.790 117.496 115.700 0.009 0.000 2.677 19 S HA 0.560 5.031 4.470 0.002 0.000 0.290 19 S C 0.736 175.367 174.600 0.051 0.000 1.124 19 S CA 0.220 58.427 58.200 0.013 0.000 1.017 19 S CB 1.336 64.536 63.200 0.000 0.000 1.215 19 S HN 0.825 nan 8.310 nan 0.000 0.524 20 E N 1.280 121.504 120.200 0.041 0.000 2.047 20 E HA -0.068 4.283 4.350 0.002 0.000 0.191 20 E C 1.520 178.176 176.600 0.094 0.000 0.987 20 E CA 1.950 58.395 56.400 0.075 0.000 0.799 20 E CB -0.255 29.466 29.700 0.035 0.000 0.752 20 E HN 0.700 nan 8.360 nan 0.000 0.449 21 D N 0.721 121.132 120.400 0.019 0.000 2.197 21 D HA -0.032 4.609 4.640 0.002 0.000 0.212 21 D C 0.725 176.967 176.300 -0.096 0.000 0.963 21 D CA 0.635 54.612 54.000 -0.038 0.000 0.864 21 D CB 0.010 40.789 40.800 -0.036 0.000 1.009 21 D HN 0.217 nan 8.370 nan 0.000 0.479 22 K N 0.713 121.078 120.400 -0.059 0.000 2.267 22 K HA 0.523 4.844 4.320 0.002 0.000 0.246 22 K C -0.859 175.710 176.600 -0.051 0.000 0.954 22 K CA -0.822 55.423 56.287 -0.069 0.000 0.824 22 K CB 2.902 35.380 32.500 -0.037 0.000 1.167 22 K HN -0.275 nan 8.250 nan 0.000 0.431 23 V N 4.031 123.914 119.914 -0.051 0.000 2.368 23 V HA 0.050 4.171 4.120 0.002 0.000 0.266 23 V C 0.842 176.929 176.094 -0.012 0.000 1.045 23 V CA -0.461 61.822 62.300 -0.028 0.000 0.899 23 V CB 0.640 32.455 31.823 -0.013 0.000 1.006 23 V HN 0.719 nan 8.190 nan 0.000 0.470 24 L N 4.527 125.740 121.223 -0.017 0.000 2.209 24 L HA 0.409 4.750 4.340 0.002 0.000 0.207 24 L C 0.999 177.860 176.870 -0.015 0.000 1.094 24 L CA 1.418 56.249 54.840 -0.015 0.000 0.790 24 L CB -0.214 41.831 42.059 -0.022 0.000 0.932 24 L HN 0.794 nan 8.230 nan 0.000 0.447 25 A N -1.270 121.535 122.820 -0.025 0.000 2.604 25 A HA 0.720 5.041 4.320 0.002 0.000 0.295 25 A C -1.317 176.236 177.584 -0.051 0.000 1.067 25 A CA -0.490 51.529 52.037 -0.030 0.000 0.683 25 A CB 1.236 20.210 19.000 -0.043 0.000 1.281 25 A HN -0.055 nan 8.150 nan 0.000 0.407 26 N N 0.058 118.723 118.700 -0.058 0.000 2.699 26 N HA 0.475 5.216 4.740 0.002 0.000 0.271 26 N C -1.431 173.937 175.510 -0.237 0.000 1.216 26 N CA 0.130 53.094 53.050 -0.143 0.000 0.844 26 N CB 1.681 40.150 38.487 -0.030 0.000 1.462 26 N HN 1.282 nan 8.380 nan 0.000 0.555 27 V N -0.125 119.524 119.914 -0.442 0.000 3.001 27 V HA 0.825 4.946 4.120 0.002 0.000 0.314 27 V C -0.853 174.884 176.094 -0.595 0.000 1.099 27 V CA -0.711 61.386 62.300 -0.337 0.000 0.989 27 V CB 1.844 33.600 31.823 -0.111 0.000 1.040 27 V HN 0.255 nan 8.190 nan 0.000 0.434 28 F N 0.459 120.438 119.950 0.048 0.000 2.569 28 F HA 0.734 5.263 4.527 0.002 0.000 0.312 28 F C -0.526 175.335 175.800 0.100 0.000 1.109 28 F CA -0.395 57.649 58.000 0.073 0.000 0.919 28 F CB 2.212 41.258 39.000 0.077 0.000 1.211 28 F HN 0.728 nan 8.300 nan 0.000 0.446 29 D N 1.011 121.605 120.400 0.323 0.000 2.763 29 D HA 0.458 5.099 4.640 0.002 0.000 0.235 29 D C -1.373 175.177 176.300 0.416 0.000 1.334 29 D CA -0.124 54.079 54.000 0.337 0.000 0.950 29 D CB 1.575 42.541 40.800 0.276 0.000 1.433 29 D HN 0.421 nan 8.370 nan 0.000 0.580 30 T N 2.755 117.481 114.554 0.286 0.000 2.823 30 T HA 0.352 4.703 4.350 0.002 0.000 0.279 30 T C -0.327 174.344 174.700 -0.047 0.000 0.998 30 T CA -0.609 61.580 62.100 0.148 0.000 0.994 30 T CB 1.144 70.114 68.868 0.169 0.000 0.960 30 T HN 0.301 nan 8.240 nan 0.000 0.448 31 L N 3.714 124.747 121.223 -0.317 0.000 2.462 31 L HA 0.220 4.561 4.340 0.002 0.000 0.272 31 L C 0.358 177.090 176.870 -0.231 0.000 1.166 31 L CA 0.521 55.120 54.840 -0.400 0.000 0.880 31 L CB 0.079 41.845 42.059 -0.488 0.000 1.142 31 L HN 0.654 nan 8.230 nan 0.000 0.473 32 T N 3.984 118.441 114.554 -0.163 0.000 2.752 32 T HA 0.331 4.682 4.350 0.002 0.000 0.295 32 T C 0.141 174.681 174.700 -0.266 0.000 0.923 32 T CA -0.157 61.857 62.100 -0.143 0.000 1.112 32 T CB -0.239 68.586 68.868 -0.072 0.000 0.884 32 T HN 0.784 nan 8.240 nan 0.000 0.525 33 T N 1.468 115.807 114.554 -0.358 0.000 2.823 33 T HA 0.508 4.859 4.350 0.002 0.000 0.279 33 T C 0.570 174.987 174.700 -0.473 0.000 0.998 33 T CA -1.021 60.779 62.100 -0.500 0.000 0.994 33 T CB 2.117 70.621 68.868 -0.606 0.000 0.960 33 T HN 0.253 nan 8.240 nan 0.000 0.448 34 E N 1.845 121.835 120.200 -0.350 0.000 2.048 34 E HA 0.136 4.487 4.350 0.002 0.000 0.193 34 E C 1.788 178.262 176.600 -0.209 0.000 0.956 34 E CA 0.520 56.780 56.400 -0.234 0.000 0.846 34 E CB -0.461 29.149 29.700 -0.150 0.000 0.827 34 E HN 0.554 nan 8.360 nan 0.000 0.466 35 K N 0.459 120.785 120.400 -0.123 0.000 2.286 35 K HA -0.068 4.253 4.320 0.002 0.000 0.203 35 K C 0.895 177.448 176.600 -0.078 0.000 1.045 35 K CA 0.994 57.250 56.287 -0.050 0.000 0.935 35 K CB -0.535 31.986 32.500 0.035 0.000 0.737 35 K HN 0.397 nan 8.250 nan 0.000 0.460 36 G N -1.840 106.828 108.800 -0.220 0.000 2.568 36 G HA2 0.107 4.068 3.960 0.002 0.000 0.222 36 G HA3 0.107 4.068 3.960 0.002 0.000 0.222 36 G C 0.468 175.366 174.900 -0.004 0.000 1.321 36 G CA -0.474 44.454 45.100 -0.287 0.000 0.893 36 G HN 0.852 nan 8.290 nan 0.000 0.569 37 G N -1.359 107.494 108.800 0.087 0.000 2.601 37 G HA2 0.176 4.137 3.960 0.002 0.000 0.261 37 G HA3 0.176 4.137 3.960 0.002 0.000 0.261 37 G C 0.037 174.997 174.900 0.099 0.000 1.289 37 G CA 0.440 45.575 45.100 0.060 0.000 0.920 37 G HN 1.837 nan 8.290 nan 0.000 0.571 38 I N 0.996 121.537 120.570 -0.048 0.000 2.441 38 I HA 0.482 4.653 4.170 0.002 0.000 0.295 38 I C -0.392 175.610 176.117 -0.192 0.000 0.994 38 I CA -0.541 60.805 61.300 0.077 0.000 1.144 38 I CB 1.496 39.502 38.000 0.009 0.000 1.314 38 I HN 0.540 nan 8.210 nan 0.000 0.445 39 H N 5.722 124.977 119.070 0.308 0.000 2.716 39 H HA 0.299 4.856 4.556 0.002 0.000 0.260 39 H C -2.060 173.338 175.328 0.116 0.000 1.280 39 H CA -1.277 54.859 56.048 0.146 0.000 1.506 39 H CB 1.121 30.916 29.762 0.055 0.000 1.514 39 H HN 0.298 nan 8.280 nan 0.000 0.502 40 P HA -0.190 nan 4.420 nan 0.000 0.213 40 P C 1.292 178.628 177.300 0.060 0.000 1.170 40 P CA 1.400 64.539 63.100 0.065 0.000 0.898 40 P CB 0.500 32.222 31.700 0.036 0.000 0.787 41 K N -0.637 119.799 120.400 0.061 0.000 2.148 41 K HA -0.147 4.174 4.320 0.002 0.000 0.204 41 K C 2.025 178.648 176.600 0.038 0.000 1.050 41 K CA 1.313 57.626 56.287 0.044 0.000 0.942 41 K CB -0.225 32.299 32.500 0.039 0.000 0.724 41 K HN 0.120 nan 8.250 nan 0.000 0.446 42 E N 0.527 120.761 120.200 0.056 0.000 2.072 42 E HA -0.136 4.215 4.350 0.002 0.000 0.191 42 E C 1.873 178.476 176.600 0.005 0.000 0.985 42 E CA 1.222 57.637 56.400 0.025 0.000 0.801 42 E CB -0.173 29.525 29.700 -0.004 0.000 0.750 42 E HN 0.296 nan 8.360 nan 0.000 0.452 43 A N 1.205 124.027 122.820 0.004 0.000 1.908 43 A HA -0.162 4.159 4.320 0.002 0.000 0.218 43 A C 2.386 179.770 177.584 -0.333 0.000 1.181 43 A CA 2.010 53.950 52.037 -0.161 0.000 0.627 43 A CB -0.968 17.988 19.000 -0.074 0.000 0.818 43 A HN 0.294 nan 8.150 nan 0.000 0.445 44 A N -0.245 122.505 122.820 -0.117 0.000 1.877 44 A HA -0.186 4.135 4.320 0.002 0.000 0.216 44 A C 1.908 179.499 177.584 0.011 0.000 1.186 44 A CA 1.791 53.813 52.037 -0.025 0.000 0.620 44 A CB -0.581 18.435 19.000 0.027 0.000 0.822 44 A HN 0.627 nan 8.150 nan 0.000 0.443 45 E N -1.337 118.872 120.200 0.014 0.000 2.110 45 E HA -0.208 4.143 4.350 0.002 0.000 0.193 45 E C 2.041 178.665 176.600 0.041 0.000 0.988 45 E CA 1.071 57.487 56.400 0.027 0.000 0.804 45 E CB -0.320 29.393 29.700 0.023 0.000 0.745 45 E HN 0.819 nan 8.360 nan 0.000 0.458 46 H N 0.644 119.678 119.070 -0.059 0.000 2.293 46 H HA -0.149 4.408 4.556 0.002 0.000 0.300 46 H C 1.843 177.216 175.328 0.075 0.000 1.082 46 H CA 1.776 57.808 56.048 -0.026 0.000 1.308 46 H CB 0.025 29.745 29.762 -0.071 0.000 1.375 46 H HN 0.259 nan 8.280 nan 0.000 0.495 47 H N 0.386 119.526 119.070 0.118 0.000 2.387 47 H HA -0.045 4.512 4.556 0.002 0.000 0.299 47 H C 2.424 177.727 175.328 -0.041 0.000 1.099 47 H CA 1.283 57.355 56.048 0.040 0.000 1.315 47 H CB -0.741 29.095 29.762 0.122 0.000 1.380 47 H HN 0.528 nan 8.280 nan 0.000 0.513 48 A N 0.877 123.757 122.820 0.100 0.000 1.898 48 A HA -0.147 4.175 4.320 0.002 0.000 0.216 48 A C 2.504 180.083 177.584 -0.007 0.000 1.181 48 A CA 1.419 53.479 52.037 0.038 0.000 0.620 48 A CB -0.434 18.586 19.000 0.033 0.000 0.819 48 A HN 0.323 nan 8.150 nan 0.000 0.442 49 R N -0.882 119.597 120.500 -0.036 0.000 2.115 49 R HA -0.027 4.314 4.340 0.002 0.000 0.230 49 R C 1.237 177.489 176.300 -0.080 0.000 1.111 49 R CA 1.107 57.173 56.100 -0.055 0.000 0.976 49 R CB -0.119 30.145 30.300 -0.061 0.000 0.870 49 R HN 0.387 nan 8.270 nan 0.000 0.445 50 L N 0.269 121.411 121.223 -0.135 0.000 2.585 50 L HA 0.033 4.374 4.340 0.002 0.000 0.226 50 L C 1.913 178.741 176.870 -0.069 0.000 1.113 50 L CA 0.461 55.223 54.840 -0.130 0.000 0.876 50 L CB -0.477 41.435 42.059 -0.245 0.000 1.072 50 L HN 0.251 nan 8.230 nan 0.000 0.468 51 M N 0.713 120.284 119.600 -0.048 0.000 2.115 51 M HA -0.244 4.238 4.480 0.002 0.000 0.258 51 M C 2.170 178.450 176.300 -0.033 0.000 1.071 51 M CA 2.038 57.317 55.300 -0.034 0.000 1.100 51 M CB -0.312 32.277 32.600 -0.019 0.000 1.292 51 M HN 0.018 nan 8.290 nan 0.000 0.415 52 K N -0.885 119.501 120.400 -0.024 0.000 2.026 52 K HA -0.102 4.219 4.320 0.002 0.000 0.208 52 K C -0.477 176.110 176.600 -0.021 0.000 1.048 52 K CA 1.755 58.031 56.287 -0.018 0.000 0.929 52 K CB -1.625 30.870 32.500 -0.008 0.000 0.713 52 K HN 0.336 nan 8.250 nan 0.000 0.439 53 P HA -0.154 nan 4.420 nan 0.000 0.215 53 P C 1.429 178.717 177.300 -0.020 0.000 1.153 53 P CA 1.121 64.211 63.100 -0.017 0.000 0.853 53 P CB 0.059 31.750 31.700 -0.016 0.000 0.788 54 L N -1.528 119.678 121.223 -0.028 0.000 2.027 54 L HA -0.155 4.186 4.340 0.002 0.000 0.206 54 L C 2.356 179.196 176.870 -0.049 0.000 1.074 54 L CA 1.098 55.917 54.840 -0.035 0.000 0.745 54 L CB -0.911 41.122 42.059 -0.043 0.000 0.898 54 L HN -0.002 nan 8.230 nan 0.000 0.433 55 L N 0.092 121.284 121.223 -0.051 0.000 2.013 55 L HA -0.263 4.078 4.340 0.002 0.000 0.212 55 L C 2.701 179.538 176.870 -0.055 0.000 1.073 55 L CA 1.787 56.590 54.840 -0.061 0.000 0.753 55 L CB -0.587 41.438 42.059 -0.057 0.000 0.890 55 L HN 0.110 nan 8.230 nan 0.000 0.432 56 R N -0.607 119.870 120.500 -0.039 0.000 2.080 56 R HA -0.226 4.115 4.340 0.002 0.000 0.236 56 R C 2.475 178.757 176.300 -0.029 0.000 1.137 56 R CA 2.043 58.125 56.100 -0.030 0.000 0.943 56 R CB -0.276 30.014 30.300 -0.017 0.000 0.846 56 R HN 0.350 nan 8.270 nan 0.000 0.431 57 K N -0.176 120.210 120.400 -0.024 0.000 2.032 57 K HA -0.166 4.155 4.320 0.002 0.000 0.209 57 K C 1.953 178.537 176.600 -0.028 0.000 1.048 57 K CA 1.531 57.807 56.287 -0.018 0.000 0.927 57 K CB -0.158 32.336 32.500 -0.009 0.000 0.712 57 K HN 0.214 nan 8.250 nan 0.000 0.441 58 A N 1.416 124.209 122.820 -0.045 0.000 1.865 58 A HA -0.190 4.131 4.320 0.002 0.000 0.217 58 A C 2.161 179.713 177.584 -0.054 0.000 1.191 58 A CA 1.684 53.686 52.037 -0.059 0.000 0.623 58 A CB -0.846 18.104 19.000 -0.083 0.000 0.826 58 A HN 0.337 nan 8.150 nan 0.000 0.444 59 L N -0.637 120.550 121.223 -0.059 0.000 2.042 59 L HA -0.201 4.140 4.340 0.002 0.000 0.210 59 L C 2.940 179.785 176.870 -0.041 0.000 1.076 59 L CA 1.626 56.430 54.840 -0.060 0.000 0.749 59 L CB -0.458 41.559 42.059 -0.071 0.000 0.893 59 L HN 0.517 nan 8.230 nan 0.000 0.432 60 S N -0.527 115.155 115.700 -0.031 0.000 2.356 60 S HA -0.253 4.218 4.470 0.002 0.000 0.223 60 S C 1.968 176.559 174.600 -0.015 0.000 1.032 60 S CA 1.702 59.890 58.200 -0.019 0.000 1.005 60 S CB -0.106 63.086 63.200 -0.012 0.000 0.867 60 S HN 0.463 nan 8.310 nan 0.000 0.449 61 E N 0.317 120.508 120.200 -0.015 0.000 2.051 61 E HA -0.111 4.240 4.350 0.002 0.000 0.192 61 E C 2.119 178.711 176.600 -0.013 0.000 0.991 61 E CA 1.093 57.488 56.400 -0.009 0.000 0.799 61 E CB -0.403 29.294 29.700 -0.006 0.000 0.748 61 E HN 0.600 nan 8.360 nan 0.000 0.449 62 A N 0.221 123.027 122.820 -0.024 0.000 2.019 62 A HA 0.018 4.339 4.320 0.002 0.000 0.219 62 A C 1.808 179.378 177.584 -0.024 0.000 1.164 62 A CA 1.336 53.357 52.037 -0.027 0.000 0.644 62 A CB -0.844 18.132 19.000 -0.041 0.000 0.805 62 A HN 0.537 nan 8.150 nan 0.000 0.449 63 G N -1.241 107.545 108.800 -0.023 0.000 2.272 63 G HA2 0.011 3.972 3.960 0.002 0.000 0.280 63 G HA3 0.011 3.972 3.960 0.002 0.000 0.280 63 G C 0.138 175.023 174.900 -0.025 0.000 1.067 63 G CA 0.805 45.894 45.100 -0.020 0.000 0.902 63 G HN 1.892 nan 8.290 nan 0.000 0.500 64 V N -3.378 116.515 119.914 -0.035 0.000 3.160 64 V HA 0.994 5.115 4.120 0.002 0.000 0.310 64 V C 0.204 176.264 176.094 -0.056 0.000 1.181 64 V CA -0.098 62.176 62.300 -0.043 0.000 1.047 64 V CB 1.799 33.592 31.823 -0.050 0.000 1.068 64 V HN 1.518 nan 8.190 nan 0.000 0.441 65 S N 0.695 116.358 115.700 -0.061 0.000 2.704 65 S HA 0.635 5.106 4.470 0.002 0.000 0.305 65 S C 0.664 175.180 174.600 -0.141 0.000 1.107 65 S CA -0.693 57.458 58.200 -0.083 0.000 0.993 65 S CB 1.494 64.668 63.200 -0.044 0.000 1.110 65 S HN 0.846 nan 8.310 nan 0.000 0.534 66 L N 0.685 121.758 121.223 -0.249 0.000 2.261 66 L HA -0.111 4.230 4.340 0.002 0.000 0.216 66 L C 2.059 178.760 176.870 -0.282 0.000 1.114 66 L CA 1.296 55.873 54.840 -0.439 0.000 0.777 66 L CB -0.441 40.963 42.059 -1.092 0.000 0.910 66 L HN 0.743 nan 8.230 nan 0.000 0.440 67 D N -0.283 120.049 120.400 -0.113 0.000 2.224 67 D HA -0.154 4.487 4.640 0.002 0.000 0.205 67 D C 1.509 177.789 176.300 -0.034 0.000 0.965 67 D CA 0.933 54.926 54.000 -0.010 0.000 0.852 67 D CB 0.078 40.903 40.800 0.043 0.000 0.947 67 D HN 0.397 nan 8.370 nan 0.000 0.494 68 D N 0.408 120.775 120.400 -0.056 0.000 2.224 68 D HA -0.075 4.566 4.640 0.002 0.000 0.205 68 D C 0.943 177.203 176.300 -0.067 0.000 0.965 68 D CA 0.197 54.167 54.000 -0.050 0.000 0.852 68 D CB 0.434 41.205 40.800 -0.048 0.000 0.947 68 D HN 0.186 nan 8.370 nan 0.000 0.494 69 I N 2.168 122.679 120.570 -0.100 0.000 2.662 69 I HA -0.079 4.092 4.170 0.002 0.000 0.285 69 I C 1.003 177.048 176.117 -0.119 0.000 1.161 69 I CA 0.340 61.569 61.300 -0.119 0.000 1.415 69 I CB 0.406 38.312 38.000 -0.157 0.000 1.385 69 I HN -0.167 nan 8.210 nan 0.000 0.552 70 D N 4.581 124.900 120.400 -0.135 0.000 2.213 70 D HA 0.038 4.679 4.640 0.002 0.000 0.205 70 D C 0.330 176.415 176.300 -0.357 0.000 0.961 70 D CA 0.947 54.841 54.000 -0.175 0.000 0.853 70 D CB 0.554 41.284 40.800 -0.116 0.000 0.967 70 D HN 0.287 nan 8.370 nan 0.000 0.496 71 V N 0.184 119.880 119.914 -0.363 0.000 3.048 71 V HA 0.378 4.499 4.120 0.002 0.000 0.303 71 V C -1.799 174.141 176.094 -0.256 0.000 1.214 71 V CA -0.873 61.157 62.300 -0.450 0.000 0.984 71 V CB 2.055 33.409 31.823 -0.782 0.000 1.054 71 V HN -0.119 nan 8.190 nan 0.000 0.430 72 I N 5.339 125.795 120.570 -0.190 0.000 2.354 72 I HA 0.786 4.958 4.170 0.002 0.000 0.292 72 I C 0.355 176.425 176.117 -0.078 0.000 0.989 72 I CA -0.105 61.129 61.300 -0.109 0.000 1.188 72 I CB 1.724 39.687 38.000 -0.062 0.000 1.342 72 I HN 0.803 nan 8.210 nan 0.000 0.457 73 A N 6.892 129.667 122.820 -0.075 0.000 2.355 73 A HA 0.929 5.250 4.320 0.002 0.000 0.324 73 A C -0.956 176.644 177.584 0.027 0.000 1.117 73 A CA -0.409 51.567 52.037 -0.103 0.000 0.785 73 A CB 0.985 19.875 19.000 -0.184 0.000 1.254 73 A HN 0.645 nan 8.150 nan 0.000 0.453 74 F N -0.038 119.821 119.950 -0.151 0.000 2.613 74 F HA 0.658 5.186 4.527 0.001 0.000 0.310 74 F C 0.114 175.876 175.800 -0.063 0.000 1.085 74 F CA -0.685 57.255 58.000 -0.099 0.000 0.945 74 F CB 1.369 40.321 39.000 -0.080 0.000 1.298 74 F HN 0.496 nan 8.300 nan 0.000 0.455 75 S N 1.486 117.199 115.700 0.022 0.000 2.429 75 S HA 0.080 4.551 4.470 0.002 0.000 0.292 75 S C 0.523 175.172 174.600 0.082 0.000 1.183 75 S CA -0.283 57.918 58.200 0.002 0.000 1.088 75 S CB 1.104 64.368 63.200 0.108 0.000 1.018 75 S HN 0.945 nan 8.310 nan 0.000 0.511 76 Q N 2.980 122.727 119.800 -0.088 0.000 2.331 76 Q HA 0.299 4.640 4.340 0.002 0.000 0.203 76 Q C 0.801 176.966 176.000 0.275 0.000 0.944 76 Q CA 0.735 56.593 55.803 0.091 0.000 0.892 76 Q CB 0.043 28.742 28.738 -0.066 0.000 0.983 76 Q HN 1.040 nan 8.270 nan 0.000 0.482 77 G N 0.032 109.049 108.800 0.361 0.000 2.337 77 G HA2 0.119 4.081 3.960 0.002 0.000 0.298 77 G HA3 0.119 4.081 3.960 0.002 0.000 0.298 77 G C -3.214 171.887 174.900 0.336 0.000 1.335 77 G CA -0.909 44.413 45.100 0.370 0.000 0.875 77 G HN -0.078 nan 8.290 nan 0.000 0.579 78 P HA 0.647 nan 4.420 nan 0.000 0.277 78 P C 0.549 177.898 177.300 0.081 0.000 1.271 78 P CA 0.802 64.024 63.100 0.203 0.000 0.795 78 P CB 1.879 33.690 31.700 0.184 0.000 1.101 79 G N -1.029 107.810 108.800 0.065 0.000 2.368 79 G HA2 0.168 4.129 3.960 0.002 0.000 0.269 79 G HA3 0.168 4.129 3.960 0.002 0.000 0.269 79 G C -1.559 173.359 174.900 0.031 0.000 1.291 79 G CA -0.865 44.242 45.100 0.012 0.000 0.903 79 G HN 0.433 nan 8.290 nan 0.000 0.483 80 L N 2.183 123.418 121.223 0.021 0.000 2.369 80 L HA 0.397 4.738 4.340 0.002 0.000 0.279 80 L C 2.077 178.980 176.870 0.055 0.000 1.108 80 L CA 0.110 54.967 54.840 0.029 0.000 0.852 80 L CB 0.664 42.729 42.059 0.009 0.000 1.169 80 L HN 0.942 nan 8.230 nan 0.000 0.452 81 G N 4.842 113.672 108.800 0.050 0.000 2.672 81 G HA2 -0.230 3.731 3.960 0.002 0.000 0.218 81 G HA3 -0.230 3.731 3.960 0.002 0.000 0.218 81 G C -0.758 174.178 174.900 0.060 0.000 1.238 81 G CA 0.910 46.042 45.100 0.054 0.000 0.791 81 G HN 0.571 nan 8.290 nan 0.000 0.606 82 P HA 0.050 nan 4.420 nan 0.000 0.220 82 P C 2.010 179.358 177.300 0.080 0.000 1.148 82 P CA 1.771 64.903 63.100 0.054 0.000 0.803 82 P CB -0.117 31.608 31.700 0.042 0.000 0.782 83 A N -0.265 122.617 122.820 0.103 0.000 1.855 83 A HA -0.134 4.187 4.320 0.002 0.000 0.215 83 A C 2.195 179.902 177.584 0.204 0.000 1.191 83 A CA 1.281 53.442 52.037 0.206 0.000 0.613 83 A CB -1.634 17.507 19.000 0.234 0.000 0.829 83 A HN 0.088 nan 8.150 nan 0.000 0.442 84 L N -0.938 120.371 121.223 0.143 0.000 2.043 84 L HA -0.241 4.100 4.340 0.002 0.000 0.212 84 L C 2.878 179.809 176.870 0.101 0.000 1.075 84 L CA 1.655 56.576 54.840 0.135 0.000 0.752 84 L CB -0.489 41.650 42.059 0.132 0.000 0.891 84 L HN 0.366 nan 8.230 nan 0.000 0.432 85 R N -0.709 119.836 120.500 0.075 0.000 2.092 85 R HA -0.113 4.228 4.340 0.002 0.000 0.231 85 R C 2.248 178.556 176.300 0.013 0.000 1.119 85 R CA 1.117 57.237 56.100 0.033 0.000 0.970 85 R CB -0.321 29.999 30.300 0.032 0.000 0.864 85 R HN 0.203 nan 8.270 nan 0.000 0.440 86 V N 0.314 120.260 119.914 0.053 0.000 2.358 86 V HA -0.209 3.913 4.120 0.002 0.000 0.246 86 V C 2.318 178.421 176.094 0.015 0.000 1.047 86 V CA 1.477 63.808 62.300 0.051 0.000 1.035 86 V CB -0.239 31.654 31.823 0.117 0.000 0.658 86 V HN 0.113 nan 8.190 nan 0.000 0.452 87 V N 0.319 120.250 119.914 0.028 0.000 2.237 87 V HA -0.285 3.836 4.120 0.002 0.000 0.245 87 V C 2.732 178.734 176.094 -0.153 0.000 1.046 87 V CA 2.253 64.542 62.300 -0.019 0.000 1.007 87 V CB -1.157 30.696 31.823 0.051 0.000 0.638 87 V HN 0.562 nan 8.190 nan 0.000 0.445 88 A N -0.515 122.163 122.820 -0.237 0.000 1.908 88 A HA -0.244 4.077 4.320 0.002 0.000 0.218 88 A C 2.379 179.702 177.584 -0.435 0.000 1.181 88 A CA 2.623 54.276 52.037 -0.639 0.000 0.627 88 A CB -1.023 17.708 19.000 -0.448 0.000 0.818 88 A HN 0.528 nan 8.150 nan 0.000 0.445 89 T N 0.221 114.647 114.554 -0.214 0.000 2.777 89 T HA 0.012 4.363 4.350 0.002 0.000 0.266 89 T C 2.212 176.838 174.700 -0.123 0.000 1.040 89 T CA 1.474 63.490 62.100 -0.140 0.000 1.141 89 T CB -0.435 68.389 68.868 -0.073 0.000 0.868 89 T HN 0.602 nan 8.240 nan 0.000 0.444 90 A N 1.319 124.073 122.820 -0.109 0.000 1.933 90 A HA 0.145 4.466 4.320 0.002 0.000 0.218 90 A C 2.576 180.102 177.584 -0.096 0.000 1.175 90 A CA 1.818 53.809 52.037 -0.077 0.000 0.628 90 A CB -0.939 18.027 19.000 -0.057 0.000 0.814 90 A HN 0.512 nan 8.150 nan 0.000 0.444 91 A N -0.310 122.405 122.820 -0.176 0.000 1.872 91 A HA -0.070 4.251 4.320 0.002 0.000 0.214 91 A C 2.222 179.722 177.584 -0.141 0.000 1.187 91 A CA 1.255 53.187 52.037 -0.176 0.000 0.614 91 A CB -0.433 18.381 19.000 -0.310 0.000 0.826 91 A HN 0.511 nan 8.150 nan 0.000 0.442 92 R N -0.324 120.061 120.500 -0.191 0.000 2.091 92 R HA -0.130 4.211 4.340 0.002 0.000 0.238 92 R C 2.465 178.737 176.300 -0.048 0.000 1.136 92 R CA 1.246 57.282 56.100 -0.106 0.000 0.959 92 R CB -0.512 29.719 30.300 -0.114 0.000 0.856 92 R HN 0.518 nan 8.270 nan 0.000 0.437 93 A N 1.351 124.143 122.820 -0.047 0.000 1.883 93 A HA -0.169 4.152 4.320 0.002 0.000 0.217 93 A C 2.198 179.801 177.584 0.032 0.000 1.186 93 A CA 1.319 53.348 52.037 -0.014 0.000 0.624 93 A CB -0.635 18.356 19.000 -0.015 0.000 0.822 93 A HN 0.195 nan 8.150 nan 0.000 0.444 94 L N -0.901 120.355 121.223 0.054 0.000 2.046 94 L HA -0.215 4.126 4.340 0.002 0.000 0.208 94 L C 3.105 180.075 176.870 0.166 0.000 1.077 94 L CA 1.091 56.025 54.840 0.156 0.000 0.747 94 L CB -0.580 41.512 42.059 0.054 0.000 0.896 94 L HN 0.459 nan 8.230 nan 0.000 0.432 95 A N -0.144 122.713 122.820 0.061 0.000 1.902 95 A HA -0.132 4.189 4.320 0.002 0.000 0.217 95 A C 2.257 179.869 177.584 0.048 0.000 1.181 95 A CA 1.899 53.964 52.037 0.047 0.000 0.623 95 A CB -0.725 18.287 19.000 0.019 0.000 0.818 95 A HN 0.248 nan 8.150 nan 0.000 0.443 96 V N -0.147 119.782 119.914 0.024 0.000 2.323 96 V HA -0.203 3.918 4.120 0.002 0.000 0.244 96 V C 2.406 178.482 176.094 -0.031 0.000 1.041 96 V CA 2.147 64.446 62.300 -0.002 0.000 1.025 96 V CB -0.961 30.851 31.823 -0.017 0.000 0.656 96 V HN 0.606 nan 8.190 nan 0.000 0.451 97 K N -0.176 120.191 120.400 -0.055 0.000 2.032 97 K HA -0.176 4.145 4.320 0.002 0.000 0.209 97 K C 1.840 178.221 176.600 -0.365 0.000 1.048 97 K CA 2.084 58.227 56.287 -0.240 0.000 0.927 97 K CB -0.220 32.080 32.500 -0.333 0.000 0.712 97 K HN 0.595 nan 8.250 nan 0.000 0.441 98 Y N 0.351 120.635 120.300 -0.027 0.000 2.485 98 Y HA 0.287 4.837 4.550 0.001 0.000 0.260 98 Y C -0.416 175.469 175.900 -0.025 0.000 1.173 98 Y CA -0.439 57.645 58.100 -0.027 0.000 1.252 98 Y CB 0.405 38.845 38.460 -0.034 0.000 1.123 98 Y HN -0.042 nan 8.280 nan 0.000 0.524 99 R N 1.200 121.742 120.500 0.070 0.000 3.059 99 R HA -0.170 4.171 4.340 0.002 0.000 0.251 99 R C -1.083 175.245 176.300 0.047 0.000 0.886 99 R CA 0.393 56.519 56.100 0.042 0.000 0.634 99 R CB -1.338 28.975 30.300 0.022 0.000 1.282 99 R HN 0.053 nan 8.270 nan 0.000 0.487 100 K N 0.962 121.387 120.400 0.042 0.000 2.318 100 K HA 0.484 4.806 4.320 0.002 0.000 0.249 100 K C -2.185 174.405 176.600 -0.017 0.000 0.942 100 K CA -2.378 53.907 56.287 -0.005 0.000 0.808 100 K CB 1.453 33.936 32.500 -0.029 0.000 1.189 100 K HN -0.050 nan 8.250 nan 0.000 0.428 101 P HA 0.271 nan 4.420 nan 0.000 0.272 101 P C -0.434 176.829 177.300 -0.063 0.000 1.223 101 P CA -0.344 62.742 63.100 -0.024 0.000 0.784 101 P CB 0.902 32.602 31.700 -0.001 0.000 0.923 102 I N 1.937 122.523 120.570 0.027 0.000 2.509 102 I HA 0.415 4.586 4.170 0.002 0.000 0.293 102 I C -0.824 175.277 176.117 -0.027 0.000 1.020 102 I CA -1.154 60.159 61.300 0.022 0.000 1.088 102 I CB 2.051 40.106 38.000 0.092 0.000 1.267 102 I HN 0.158 nan 8.210 nan 0.000 0.430 103 V N 3.673 123.462 119.914 -0.207 0.000 2.588 103 V HA 0.824 4.945 4.120 0.002 0.000 0.304 103 V C 0.056 175.584 176.094 -0.943 0.000 1.042 103 V CA -0.429 61.468 62.300 -0.671 0.000 0.877 103 V CB 1.204 32.765 31.823 -0.437 0.000 0.996 103 V HN 0.828 nan 8.190 nan 0.000 0.425 104 G N 3.405 111.175 108.800 -1.716 0.000 2.333 104 G HA2 0.545 4.506 3.960 0.002 0.000 0.290 104 G HA3 0.545 4.506 3.960 0.002 0.000 0.290 104 G C -0.572 173.891 174.900 -0.727 0.000 1.150 104 G CA -0.386 43.898 45.100 -1.360 0.000 0.895 104 G HN 1.006 nan 8.290 nan 0.000 0.444 105 V N 3.647 123.205 119.914 -0.593 0.000 2.483 105 V HA 0.277 4.398 4.120 0.002 0.000 0.295 105 V C 0.250 176.269 176.094 -0.126 0.000 1.035 105 V CA -1.385 60.741 62.300 -0.290 0.000 0.896 105 V CB 1.746 33.388 31.823 -0.303 0.000 0.986 105 V HN 0.787 nan 8.190 nan 0.000 0.447 106 N N 2.044 120.647 118.700 -0.161 0.000 2.442 106 N HA 0.031 4.773 4.740 0.002 0.000 0.265 106 N C 0.997 176.376 175.510 -0.219 0.000 1.138 106 N CA 0.129 52.942 53.050 -0.395 0.000 0.956 106 N CB 0.805 38.766 38.487 -0.877 0.000 1.067 106 N HN 0.878 nan 8.380 nan 0.000 0.474 107 H N 3.452 122.403 119.070 -0.199 0.000 2.352 107 H HA -0.106 4.451 4.556 0.002 0.000 0.299 107 H C 1.613 176.813 175.328 -0.213 0.000 1.097 107 H CA 2.423 58.379 56.048 -0.154 0.000 1.311 107 H CB 0.121 29.868 29.762 -0.025 0.000 1.377 107 H HN 0.667 nan 8.280 nan 0.000 0.504 108 C N 0.028 119.222 119.300 -0.176 0.000 2.446 108 C HA -0.025 4.436 4.460 0.002 0.000 0.277 108 C C 2.861 177.613 174.990 -0.396 0.000 1.275 108 C CA 0.716 59.525 59.018 -0.349 0.000 1.727 108 C CB -0.971 26.713 27.740 -0.093 0.000 2.010 108 C HN 0.604 nan 8.230 nan 0.000 0.486 109 I N 1.888 122.241 120.570 -0.362 0.000 2.151 109 I HA -0.278 3.893 4.170 0.002 0.000 0.243 109 I C 2.833 178.755 176.117 -0.324 0.000 1.080 109 I CA 1.766 62.803 61.300 -0.439 0.000 1.339 109 I CB -0.599 37.245 38.000 -0.260 0.000 1.039 109 I HN 0.305 nan 8.210 nan 0.000 0.409 110 A N 0.013 122.664 122.820 -0.282 0.000 1.917 110 A HA -0.290 4.031 4.320 0.002 0.000 0.219 110 A C 2.222 179.640 177.584 -0.278 0.000 1.182 110 A CA 1.798 53.683 52.037 -0.253 0.000 0.633 110 A CB -1.040 17.763 19.000 -0.327 0.000 0.819 110 A HN 0.449 nan 8.150 nan 0.000 0.448 111 H N -0.708 118.112 119.070 -0.417 0.000 2.352 111 H HA -0.108 4.449 4.556 0.002 0.000 0.299 111 H C 2.289 177.492 175.328 -0.209 0.000 1.097 111 H CA 1.951 57.766 56.048 -0.388 0.000 1.311 111 H CB -0.293 29.041 29.762 -0.713 0.000 1.377 111 H HN 0.326 nan 8.280 nan 0.000 0.504 112 V N 0.951 120.801 119.914 -0.107 0.000 2.346 112 V HA -0.131 3.990 4.120 0.002 0.000 0.244 112 V C 2.331 178.456 176.094 0.052 0.000 1.037 112 V CA 1.309 63.584 62.300 -0.041 0.000 1.029 112 V CB -0.202 31.526 31.823 -0.158 0.000 0.663 112 V HN 0.316 nan 8.190 nan 0.000 0.454 113 E N -0.142 120.085 120.200 0.044 0.000 2.204 113 E HA -0.197 4.154 4.350 0.002 0.000 0.195 113 E C 2.052 178.818 176.600 0.277 0.000 0.990 113 E CA 1.047 57.578 56.400 0.218 0.000 0.821 113 E CB -0.260 29.596 29.700 0.260 0.000 0.750 113 E HN 0.527 nan 8.360 nan 0.000 0.477 114 I N 1.475 122.133 120.570 0.146 0.000 2.493 114 I HA -0.205 3.967 4.170 0.002 0.000 0.254 114 I C 2.345 178.490 176.117 0.048 0.000 1.160 114 I CA 1.530 62.840 61.300 0.016 0.000 1.445 114 I CB -0.423 37.575 38.000 -0.004 0.000 1.086 114 I HN 0.060 nan 8.210 nan 0.000 0.433 115 T N -2.584 112.072 114.554 0.169 0.000 2.962 115 T HA -0.141 4.210 4.350 0.002 0.000 0.270 115 T C 1.838 176.591 174.700 0.089 0.000 1.088 115 T CA 0.924 63.169 62.100 0.241 0.000 1.127 115 T CB -0.483 68.521 68.868 0.226 0.000 0.883 115 T HN 0.358 nan 8.240 nan 0.000 0.493 116 K N 0.478 120.929 120.400 0.086 0.000 2.211 116 K HA 0.128 4.449 4.320 0.002 0.000 0.203 116 K C 2.221 178.805 176.600 -0.026 0.000 1.050 116 K CA 0.964 57.296 56.287 0.075 0.000 0.945 116 K CB -0.346 32.277 32.500 0.205 0.000 0.732 116 K HN 0.379 nan 8.250 nan 0.000 0.451 117 M N 0.177 119.640 119.600 -0.228 0.000 2.346 117 M HA -0.118 4.363 4.480 0.002 0.000 0.263 117 M C 0.094 176.027 176.300 -0.611 0.000 1.064 117 M CA 1.524 56.501 55.300 -0.538 0.000 1.083 117 M CB 0.196 32.164 32.600 -1.052 0.000 1.399 117 M HN -0.016 nan 8.290 nan 0.000 0.435 118 F N -0.543 119.294 119.950 -0.189 0.000 2.923 118 F HA 0.383 4.912 4.527 0.003 0.000 0.314 118 F C 1.298 176.913 175.800 -0.308 0.000 1.196 118 F CA 0.286 58.146 58.000 -0.233 0.000 1.320 118 F CB 0.028 38.863 39.000 -0.275 0.000 0.953 118 F HN 0.290 nan 8.300 nan 0.000 0.505 119 G N -0.339 108.405 108.800 -0.094 0.000 2.225 119 G HA2 -0.289 3.672 3.960 0.002 0.000 0.254 119 G HA3 -0.289 3.672 3.960 0.002 0.000 0.254 119 G C 0.214 175.052 174.900 -0.103 0.000 0.988 119 G CA 0.073 45.121 45.100 -0.087 0.000 0.625 119 G HN 0.160 nan 8.290 nan 0.000 0.527 120 V N 2.336 122.153 119.914 -0.162 0.000 2.529 120 V HA 0.212 4.333 4.120 0.002 0.000 0.292 120 V C 1.567 177.650 176.094 -0.018 0.000 1.028 120 V CA 0.767 62.995 62.300 -0.119 0.000 1.074 120 V CB 1.291 33.022 31.823 -0.154 0.000 0.958 120 V HN 0.309 nan 8.190 nan 0.000 0.481 121 K N 2.836 123.238 120.400 0.002 0.000 2.121 121 K HA 0.128 4.449 4.320 0.002 0.000 0.203 121 K C 0.403 177.034 176.600 0.051 0.000 1.041 121 K CA 0.667 56.978 56.287 0.039 0.000 0.969 121 K CB 0.201 32.720 32.500 0.032 0.000 0.799 121 K HN 0.713 nan 8.250 nan 0.000 0.456 122 D N 0.807 121.222 120.400 0.025 0.000 2.752 122 D HA 0.186 4.828 4.640 0.002 0.000 0.242 122 D C -2.849 173.456 176.300 0.007 0.000 1.295 122 D CA -1.483 52.512 54.000 -0.009 0.000 0.846 122 D CB 1.172 41.953 40.800 -0.031 0.000 1.454 122 D HN -0.087 nan 8.370 nan 0.000 0.535 123 P HA 0.327 nan 4.420 nan 0.000 0.285 123 P C -0.215 177.131 177.300 0.077 0.000 1.269 123 P CA -0.637 62.503 63.100 0.066 0.000 0.844 123 P CB 1.612 33.369 31.700 0.096 0.000 1.094 124 V N 1.152 121.100 119.914 0.055 0.000 2.583 124 V HA 0.514 4.635 4.120 0.002 0.000 0.287 124 V C 1.099 177.256 176.094 0.104 0.000 1.051 124 V CA 0.403 62.736 62.300 0.055 0.000 1.010 124 V CB 0.668 32.481 31.823 -0.017 0.000 0.988 124 V HN 0.845 nan 8.190 nan 0.000 0.478 125 G N 3.937 112.817 108.800 0.133 0.000 2.566 125 G HA2 0.611 4.572 3.960 0.002 0.000 0.311 125 G HA3 0.611 4.572 3.960 0.002 0.000 0.311 125 G C -1.563 173.415 174.900 0.129 0.000 1.322 125 G CA -0.593 44.586 45.100 0.132 0.000 0.969 125 G HN 0.616 nan 8.290 nan 0.000 0.490 126 L N 2.557 123.850 121.223 0.118 0.000 2.280 126 L HA 0.648 4.989 4.340 0.002 0.000 0.287 126 L C -1.395 175.550 176.870 0.125 0.000 1.023 126 L CA -1.216 53.687 54.840 0.104 0.000 0.819 126 L CB 1.145 43.244 42.059 0.067 0.000 1.212 126 L HN 0.501 nan 8.230 nan 0.000 0.420 127 Y N 6.460 126.745 120.300 -0.024 0.000 2.342 127 Y HA 0.634 5.186 4.550 0.002 0.000 0.338 127 Y C -1.046 174.808 175.900 -0.077 0.000 0.965 127 Y CA -1.302 56.746 58.100 -0.087 0.000 1.159 127 Y CB 1.199 39.600 38.460 -0.099 0.000 1.157 127 Y HN 0.444 nan 8.280 nan 0.000 0.486 128 V N 3.936 123.635 119.914 -0.358 0.000 2.531 128 V HA 0.944 5.065 4.120 0.002 0.000 0.301 128 V C -0.469 175.368 176.094 -0.428 0.000 1.034 128 V CA -0.064 61.992 62.300 -0.407 0.000 0.865 128 V CB 0.752 32.447 31.823 -0.212 0.000 0.995 128 V HN 0.898 nan 8.190 nan 0.000 0.424 129 S N 2.870 118.312 115.700 -0.431 0.000 2.880 129 S HA 0.793 5.264 4.470 0.002 0.000 0.308 129 S C 1.064 175.590 174.600 -0.123 0.000 1.195 129 S CA -0.059 58.003 58.200 -0.231 0.000 0.866 129 S CB 0.960 64.030 63.200 -0.217 0.000 1.254 129 S HN 1.466 nan 8.310 nan 0.000 0.571 130 G N 0.635 109.418 108.800 -0.029 0.000 2.587 130 G HA2 0.117 4.079 3.960 0.002 0.000 0.217 130 G HA3 0.117 4.079 3.960 0.002 0.000 0.217 130 G C 1.178 176.067 174.900 -0.019 0.000 1.240 130 G CA 0.968 46.071 45.100 0.006 0.000 0.794 130 G HN 1.341 nan 8.290 nan 0.000 0.580 131 G N -0.495 108.294 108.800 -0.018 0.000 3.126 131 G HA2 0.242 4.203 3.960 0.002 0.000 0.224 131 G HA3 0.242 4.203 3.960 0.002 0.000 0.224 131 G C 0.356 175.241 174.900 -0.025 0.000 1.142 131 G CA -0.346 44.749 45.100 -0.008 0.000 0.759 131 G HN 0.500 nan 8.290 nan 0.000 0.550 132 N N -0.133 118.502 118.700 -0.109 0.000 2.361 132 N HA 0.596 5.337 4.740 0.002 0.000 0.302 132 N C -1.409 173.947 175.510 -0.258 0.000 1.074 132 N CA -0.333 52.616 53.050 -0.168 0.000 0.850 132 N CB 1.998 40.336 38.487 -0.247 0.000 1.228 132 N HN -0.146 nan 8.380 nan 0.000 0.491 133 T N 1.587 116.072 114.554 -0.114 0.000 3.186 133 T HA 0.290 4.641 4.350 0.002 0.000 0.320 133 T C -1.209 173.500 174.700 0.015 0.000 0.955 133 T CA -0.554 61.505 62.100 -0.068 0.000 1.030 133 T CB 0.866 69.784 68.868 0.084 0.000 1.013 133 T HN 0.401 nan 8.240 nan 0.000 0.454 134 Q N 1.730 121.550 119.800 0.033 0.000 2.315 134 Q HA 0.609 4.951 4.340 0.002 0.000 0.273 134 Q C -1.178 174.899 176.000 0.129 0.000 1.053 134 Q CA -0.940 54.925 55.803 0.104 0.000 0.817 134 Q CB 3.163 31.995 28.738 0.156 0.000 1.326 134 Q HN 0.416 nan 8.270 nan 0.000 0.423 135 V N 4.324 124.321 119.914 0.138 0.000 2.394 135 V HA 0.539 4.660 4.120 0.002 0.000 0.282 135 V C -0.267 175.975 176.094 0.248 0.000 1.031 135 V CA -0.499 61.902 62.300 0.169 0.000 0.881 135 V CB 0.787 32.701 31.823 0.151 0.000 0.982 135 V HN 0.560 nan 8.190 nan 0.000 0.451 136 L N 2.783 124.160 121.223 0.256 0.000 2.409 136 L HA 1.118 5.459 4.340 0.002 0.000 0.262 136 L C -0.664 176.442 176.870 0.393 0.000 0.992 136 L CA -0.870 54.172 54.840 0.337 0.000 0.817 136 L CB 2.326 44.527 42.059 0.237 0.000 1.350 136 L HN 0.637 nan 8.230 nan 0.000 0.411 137 A N 2.578 125.688 122.820 0.483 0.000 2.555 137 A HA 0.528 4.849 4.320 0.002 0.000 0.297 137 A C -1.112 176.542 177.584 0.117 0.000 1.060 137 A CA -0.500 51.727 52.037 0.317 0.000 0.710 137 A CB 1.673 20.790 19.000 0.195 0.000 1.282 137 A HN 0.832 nan 8.150 nan 0.000 0.399 138 L N 1.813 122.863 121.223 -0.288 0.000 2.513 138 L HA 0.327 4.668 4.340 0.002 0.000 0.272 138 L C 0.239 176.977 176.870 -0.219 0.000 1.187 138 L CA 0.781 55.297 54.840 -0.539 0.000 0.895 138 L CB 0.408 42.003 42.059 -0.775 0.000 1.147 138 L HN 0.852 nan 8.230 nan 0.000 0.483 139 E N 3.113 123.214 120.200 -0.165 0.000 2.506 139 E HA 0.208 4.559 4.350 0.002 0.000 0.308 139 E C -0.122 176.438 176.600 -0.067 0.000 0.931 139 E CA 0.181 56.551 56.400 -0.050 0.000 0.800 139 E CB 1.411 31.170 29.700 0.099 0.000 1.292 139 E HN 0.781 nan 8.360 nan 0.000 0.401 140 G N 2.673 111.437 108.800 -0.060 0.000 2.295 140 G HA2 -0.201 3.760 3.960 0.002 0.000 0.287 140 G HA3 -0.201 3.760 3.960 0.002 0.000 0.287 140 G C 0.894 175.752 174.900 -0.071 0.000 1.055 140 G CA 0.927 45.997 45.100 -0.050 0.000 0.922 140 G HN 1.495 nan 8.290 nan 0.000 0.503 141 G N -1.779 106.957 108.800 -0.106 0.000 2.168 141 G HA2 -0.250 3.711 3.960 0.002 0.000 0.263 141 G HA3 -0.250 3.711 3.960 0.002 0.000 0.263 141 G C 0.515 175.326 174.900 -0.148 0.000 0.977 141 G CA 1.338 46.363 45.100 -0.124 0.000 0.659 141 G HN 1.127 nan 8.290 nan 0.000 0.533 142 R N -1.499 118.910 120.500 -0.151 0.000 2.867 142 R HA 0.512 4.853 4.340 0.002 0.000 0.268 142 R C -1.112 175.088 176.300 -0.166 0.000 1.014 142 R CA -1.128 54.907 56.100 -0.109 0.000 0.946 142 R CB 0.566 30.846 30.300 -0.035 0.000 1.208 142 R HN 0.082 nan 8.270 nan 0.000 0.477 143 Y N 1.295 121.561 120.300 -0.057 0.000 2.504 143 Y HA 0.232 4.783 4.550 0.001 0.000 0.351 143 Y C 1.140 177.029 175.900 -0.018 0.000 0.988 143 Y CA 0.251 58.335 58.100 -0.025 0.000 1.239 143 Y CB 0.458 38.908 38.460 -0.017 0.000 1.128 143 Y HN 0.060 nan 8.280 nan 0.000 0.525 144 R N 2.265 122.821 120.500 0.094 0.000 2.539 144 R HA 0.389 4.731 4.340 0.002 0.000 0.275 144 R C -1.089 175.181 176.300 -0.051 0.000 1.077 144 R CA -0.430 55.625 56.100 -0.075 0.000 1.097 144 R CB 0.831 30.967 30.300 -0.275 0.000 1.018 144 R HN 0.367 nan 8.270 nan 0.000 0.483 145 V N 5.980 125.806 119.914 -0.147 0.000 2.334 145 V HA 0.132 4.253 4.120 0.002 0.000 0.267 145 V C 0.211 176.204 176.094 -0.170 0.000 1.040 145 V CA -0.042 62.226 62.300 -0.054 0.000 0.866 145 V CB 0.813 32.631 31.823 -0.009 0.000 1.019 145 V HN 0.738 nan 8.190 nan 0.000 0.468 146 F N 2.837 122.807 119.950 0.032 0.000 2.797 146 F HA 0.509 5.037 4.527 0.002 0.000 0.302 146 F C 1.366 177.161 175.800 -0.009 0.000 1.130 146 F CA 0.496 58.499 58.000 0.005 0.000 1.387 146 F CB 0.507 39.517 39.000 0.017 0.000 1.107 146 F HN 0.646 nan 8.300 nan 0.000 0.577 147 G N 0.551 109.425 108.800 0.124 0.000 2.308 147 G HA2 0.416 4.377 3.960 0.002 0.000 0.288 147 G HA3 0.416 4.377 3.960 0.002 0.000 0.288 147 G C -1.630 173.300 174.900 0.050 0.000 1.722 147 G CA -1.057 44.080 45.100 0.060 0.000 0.924 147 G HN 0.149 nan 8.290 nan 0.000 0.732 148 E N -0.494 119.715 120.200 0.014 0.000 2.412 148 E HA 0.667 5.019 4.350 0.002 0.000 0.279 148 E C -0.463 176.131 176.600 -0.009 0.000 0.984 148 E CA -1.060 55.354 56.400 0.024 0.000 0.788 148 E CB 1.657 31.380 29.700 0.038 0.000 1.277 148 E HN 0.558 nan 8.360 nan 0.000 0.455 149 T N 0.786 115.354 114.554 0.024 0.000 2.940 149 T HA 0.121 4.472 4.350 0.002 0.000 0.309 149 T C 0.615 175.312 174.700 -0.004 0.000 1.056 149 T CA -0.049 62.056 62.100 0.009 0.000 1.137 149 T CB 0.116 69.074 68.868 0.150 0.000 0.976 149 T HN 0.502 nan 8.240 nan 0.000 0.547 150 L N 3.404 124.602 121.223 -0.041 0.000 2.607 150 L HA 0.262 4.603 4.340 0.002 0.000 0.228 150 L C 0.961 177.833 176.870 0.004 0.000 1.123 150 L CA 0.227 55.053 54.840 -0.023 0.000 0.890 150 L CB -0.071 41.959 42.059 -0.047 0.000 1.103 150 L HN 0.801 nan 8.230 nan 0.000 0.468 151 D N -0.324 120.092 120.400 0.028 0.000 2.750 151 D HA 0.197 4.838 4.640 0.002 0.000 0.142 151 D C 0.329 176.679 176.300 0.084 0.000 1.370 151 D CA -0.452 53.580 54.000 0.052 0.000 1.563 151 D CB 0.092 40.923 40.800 0.052 0.000 1.697 151 D HN 0.001 nan 8.370 nan 0.000 0.188 152 I N -0.153 120.496 120.570 0.132 0.000 2.488 152 I HA 0.728 4.899 4.170 0.002 0.000 0.299 152 I C 0.750 176.973 176.117 0.177 0.000 0.984 152 I CA -1.316 60.064 61.300 0.132 0.000 1.250 152 I CB 1.592 39.668 38.000 0.126 0.000 1.389 152 I HN 0.213 nan 8.210 nan 0.000 0.488 153 G N 2.808 111.659 108.800 0.085 0.000 2.594 153 G HA2 0.217 4.178 3.960 0.002 0.000 0.243 153 G HA3 0.217 4.178 3.960 0.002 0.000 0.243 153 G C 0.449 175.288 174.900 -0.102 0.000 1.229 153 G CA -0.443 44.673 45.100 0.027 0.000 0.843 153 G HN 0.796 nan 8.290 nan 0.000 0.578 154 I N 1.569 121.983 120.570 -0.259 0.000 2.226 154 I HA -0.032 4.139 4.170 0.002 0.000 0.245 154 I C 2.626 178.605 176.117 -0.229 0.000 1.100 154 I CA 2.193 63.176 61.300 -0.529 0.000 1.374 154 I CB -0.639 37.044 38.000 -0.529 0.000 1.057 154 I HN 0.509 nan 8.210 nan 0.000 0.413 155 G N 0.155 108.881 108.800 -0.124 0.000 2.442 155 G HA2 -0.292 3.669 3.960 0.002 0.000 0.219 155 G HA3 -0.292 3.669 3.960 0.002 0.000 0.219 155 G C 1.535 176.437 174.900 0.003 0.000 1.141 155 G CA 0.944 46.019 45.100 -0.042 0.000 0.763 155 G HN 0.401 nan 8.290 nan 0.000 0.554 156 N N 0.943 119.645 118.700 0.003 0.000 2.250 156 N HA 0.035 4.776 4.740 0.002 0.000 0.181 156 N C 2.464 178.010 175.510 0.059 0.000 1.017 156 N CA 1.057 54.135 53.050 0.047 0.000 0.866 156 N CB -0.452 38.063 38.487 0.047 0.000 0.985 156 N HN 0.287 nan 8.380 nan 0.000 0.429 157 A N 1.064 123.906 122.820 0.037 0.000 1.902 157 A HA -0.069 4.252 4.320 0.002 0.000 0.217 157 A C 2.272 179.958 177.584 0.170 0.000 1.181 157 A CA 0.916 53.013 52.037 0.101 0.000 0.623 157 A CB -0.654 18.378 19.000 0.053 0.000 0.818 157 A HN 0.213 nan 8.150 nan 0.000 0.443 158 I N -0.215 120.450 120.570 0.158 0.000 2.179 158 I HA -0.244 3.927 4.170 0.002 0.000 0.242 158 I C 1.992 178.193 176.117 0.140 0.000 1.088 158 I CA 1.491 62.913 61.300 0.203 0.000 1.357 158 I CB -0.484 37.615 38.000 0.165 0.000 1.051 158 I HN 0.236 nan 8.210 nan 0.000 0.409 159 D N 0.613 121.072 120.400 0.098 0.000 2.116 159 D HA -0.163 4.479 4.640 0.002 0.000 0.193 159 D C 2.355 178.702 176.300 0.078 0.000 0.998 159 D CA 1.276 55.332 54.000 0.094 0.000 0.836 159 D CB -0.414 40.467 40.800 0.134 0.000 0.951 159 D HN 0.120 nan 8.370 nan 0.000 0.449 160 V N 0.703 120.664 119.914 0.077 0.000 2.332 160 V HA -0.244 3.877 4.120 0.002 0.000 0.248 160 V C 2.174 178.272 176.094 0.007 0.000 1.055 160 V CA 1.425 63.754 62.300 0.047 0.000 1.038 160 V CB -0.586 31.273 31.823 0.060 0.000 0.651 160 V HN 0.153 nan 8.190 nan 0.000 0.450 161 F N 1.053 120.887 119.950 -0.193 0.000 2.146 161 F HA -0.133 4.395 4.527 0.002 0.000 0.298 161 F C 2.306 177.934 175.800 -0.287 0.000 1.096 161 F CA 1.503 59.294 58.000 -0.349 0.000 1.275 161 F CB -0.269 38.344 39.000 -0.645 0.000 1.008 161 F HN 0.092 nan 8.300 nan 0.000 0.480 162 A N 0.497 123.188 122.820 -0.216 0.000 1.902 162 A HA -0.205 4.116 4.320 0.002 0.000 0.217 162 A C 2.287 179.729 177.584 -0.237 0.000 1.181 162 A CA 1.656 53.537 52.037 -0.261 0.000 0.623 162 A CB -0.853 18.099 19.000 -0.080 0.000 0.818 162 A HN 0.462 nan 8.150 nan 0.000 0.443 163 R N -0.456 119.964 120.500 -0.132 0.000 2.120 163 R HA -0.191 4.150 4.340 0.002 0.000 0.234 163 R C 2.142 178.353 176.300 -0.149 0.000 1.123 163 R CA 1.743 57.791 56.100 -0.087 0.000 0.975 163 R CB -0.162 30.127 30.300 -0.019 0.000 0.866 163 R HN 0.645 nan 8.270 nan 0.000 0.446 164 E N 0.341 120.398 120.200 -0.239 0.000 2.051 164 E HA -0.167 4.184 4.350 0.002 0.000 0.192 164 E C 1.266 177.622 176.600 -0.406 0.000 0.991 164 E CA 1.117 57.344 56.400 -0.288 0.000 0.799 164 E CB -0.133 29.356 29.700 -0.351 0.000 0.748 164 E HN 0.204 nan 8.360 nan 0.000 0.449 165 L N 0.248 121.102 121.223 -0.614 0.000 2.675 165 L HA 0.219 4.560 4.340 0.002 0.000 0.238 165 L C 1.614 178.340 176.870 -0.240 0.000 1.155 165 L CA 1.264 55.754 54.840 -0.584 0.000 0.881 165 L CB -0.491 41.142 42.059 -0.709 0.000 1.008 165 L HN 0.446 nan 8.230 nan 0.000 0.443 166 G N -1.438 107.262 108.800 -0.168 0.000 2.175 166 G HA2 -0.303 3.658 3.960 0.002 0.000 0.265 166 G HA3 -0.303 3.658 3.960 0.002 0.000 0.265 166 G C 0.382 175.244 174.900 -0.063 0.000 0.979 166 G CA 0.279 45.333 45.100 -0.077 0.000 0.663 166 G HN 0.218 nan 8.290 nan 0.000 0.533 167 L N 0.678 121.843 121.223 -0.097 0.000 2.476 167 L HA 0.609 4.950 4.340 0.002 0.000 0.264 167 L C 1.766 178.629 176.870 -0.011 0.000 1.224 167 L CA 0.832 55.635 54.840 -0.062 0.000 0.821 167 L CB -0.025 41.977 42.059 -0.095 0.000 1.101 167 L HN 0.227 nan 8.230 nan 0.000 0.488 168 G N -0.186 108.623 108.800 0.015 0.000 2.580 168 G HA2 0.227 4.188 3.960 0.002 0.000 0.225 168 G HA3 0.227 4.188 3.960 0.002 0.000 0.225 168 G C -1.204 173.790 174.900 0.156 0.000 1.521 168 G CA -0.067 45.076 45.100 0.071 0.000 1.068 168 G HN 0.329 nan 8.290 nan 0.000 0.564 169 F N 0.763 120.705 119.950 -0.012 0.000 2.540 169 F HA 0.571 5.099 4.527 0.002 0.000 0.317 169 F C -1.994 173.806 175.800 -0.000 0.000 1.104 169 F CA -1.991 56.007 58.000 -0.003 0.000 0.913 169 F CB 2.139 41.136 39.000 -0.004 0.000 1.170 169 F HN 0.172 nan 8.300 nan 0.000 0.450 170 P HA 0.311 nan 4.420 nan 0.000 0.279 170 P C 0.539 177.518 177.300 -0.535 0.000 1.239 170 P CA -0.349 62.146 63.100 -1.009 0.000 0.789 170 P CB 1.283 32.592 31.700 -0.652 0.000 0.933 171 G N 1.831 110.305 108.800 -0.545 0.000 2.432 171 G HA2 -0.173 3.788 3.960 0.002 0.000 0.219 171 G HA3 -0.173 3.788 3.960 0.002 0.000 0.219 171 G C 1.391 176.230 174.900 -0.101 0.000 1.135 171 G CA 0.825 45.825 45.100 -0.167 0.000 0.767 171 G HN 0.626 nan 8.290 nan 0.000 0.550 172 G N 1.589 110.312 108.800 -0.129 0.000 2.505 172 G HA2 -0.057 3.904 3.960 0.002 0.000 0.214 172 G HA3 -0.057 3.904 3.960 0.002 0.000 0.214 172 G C 0.031 174.919 174.900 -0.020 0.000 1.237 172 G CA 1.132 46.209 45.100 -0.038 0.000 0.802 172 G HN 0.354 nan 8.290 nan 0.000 0.549 173 P HA -0.097 nan 4.420 nan 0.000 0.218 173 P C 1.699 178.990 177.300 -0.015 0.000 1.146 173 P CA 1.417 64.497 63.100 -0.033 0.000 0.820 173 P CB 0.012 31.674 31.700 -0.064 0.000 0.778 174 K N -0.922 119.462 120.400 -0.027 0.000 2.062 174 K HA -0.034 4.287 4.320 0.002 0.000 0.205 174 K C 1.951 178.562 176.600 0.018 0.000 1.051 174 K CA 1.028 57.308 56.287 -0.012 0.000 0.941 174 K CB -0.670 31.811 32.500 -0.031 0.000 0.719 174 K HN 0.008 nan 8.250 nan 0.000 0.440 175 V N 1.783 121.722 119.914 0.041 0.000 2.358 175 V HA -0.235 3.886 4.120 0.002 0.000 0.246 175 V C 2.292 178.453 176.094 0.112 0.000 1.047 175 V CA 1.746 64.109 62.300 0.106 0.000 1.035 175 V CB -0.377 31.558 31.823 0.186 0.000 0.658 175 V HN 0.400 nan 8.190 nan 0.000 0.452 176 E N 0.335 120.592 120.200 0.095 0.000 2.130 176 E HA -0.344 4.007 4.350 0.002 0.000 0.196 176 E C 2.185 178.836 176.600 0.085 0.000 0.998 176 E CA 1.892 58.352 56.400 0.100 0.000 0.806 176 E CB -0.017 29.739 29.700 0.093 0.000 0.738 176 E HN 0.508 nan 8.360 nan 0.000 0.459 177 K N 0.588 121.024 120.400 0.059 0.000 2.025 177 K HA -0.094 4.227 4.320 0.002 0.000 0.207 177 K C 2.132 178.765 176.600 0.054 0.000 1.049 177 K CA 1.133 57.446 56.287 0.045 0.000 0.933 177 K CB -0.336 32.178 32.500 0.023 0.000 0.714 177 K HN 0.155 nan 8.250 nan 0.000 0.438 178 L N 0.258 121.519 121.223 0.063 0.000 2.046 178 L HA -0.147 4.194 4.340 0.002 0.000 0.208 178 L C 2.468 179.401 176.870 0.105 0.000 1.077 178 L CA 1.323 56.207 54.840 0.074 0.000 0.747 178 L CB -0.684 41.422 42.059 0.079 0.000 0.896 178 L HN 0.328 nan 8.230 nan 0.000 0.432 179 A N -0.156 122.748 122.820 0.141 0.000 2.024 179 A HA -0.241 4.080 4.320 0.002 0.000 0.220 179 A C 2.090 179.783 177.584 0.183 0.000 1.164 179 A CA 1.753 53.914 52.037 0.207 0.000 0.643 179 A CB -0.436 18.680 19.000 0.193 0.000 0.806 179 A HN 0.494 nan 8.150 nan 0.000 0.451 180 E N -0.852 119.412 120.200 0.108 0.000 2.204 180 E HA -0.133 4.218 4.350 0.002 0.000 0.194 180 E C 1.458 178.059 176.600 0.001 0.000 0.989 180 E CA 1.052 57.488 56.400 0.060 0.000 0.824 180 E CB -0.004 29.725 29.700 0.048 0.000 0.756 180 E HN 0.320 nan 8.360 nan 0.000 0.477 181 K N 0.229 120.634 120.400 0.009 0.000 2.444 181 K HA 0.099 4.420 4.320 0.002 0.000 0.193 181 K C 0.316 176.886 176.600 -0.048 0.000 1.024 181 K CA 0.007 56.285 56.287 -0.015 0.000 1.077 181 K CB 0.527 33.033 32.500 0.010 0.000 0.833 181 K HN 0.069 nan 8.250 nan 0.000 0.517 182 G N 1.028 109.777 108.800 -0.086 0.000 2.539 182 G HA2 0.233 4.194 3.960 0.002 0.000 0.258 182 G HA3 0.233 4.194 3.960 0.002 0.000 0.258 182 G C 0.032 174.676 174.900 -0.426 0.000 1.202 182 G CA -0.282 44.715 45.100 -0.172 0.000 0.851 182 G HN 0.373 nan 8.290 nan 0.000 0.556 183 E N -0.908 119.106 120.200 -0.311 0.000 2.662 183 E HA 0.125 4.477 4.350 0.002 0.000 0.187 183 E C -0.040 176.512 176.600 -0.079 0.000 0.924 183 E CA -0.385 55.863 56.400 -0.252 0.000 1.330 183 E CB 0.346 29.970 29.700 -0.127 0.000 1.136 183 E HN 0.344 nan 8.360 nan 0.000 0.569 184 K N 1.182 121.597 120.400 0.026 0.000 2.545 184 K HA 0.195 4.516 4.320 0.002 0.000 0.252 184 K C -1.782 175.002 176.600 0.308 0.000 0.948 184 K CA -0.843 55.534 56.287 0.150 0.000 0.827 184 K CB 1.430 34.002 32.500 0.120 0.000 1.128 184 K HN 0.030 nan 8.250 nan 0.000 0.429 185 Y N 6.022 126.474 120.300 0.254 0.000 2.531 185 Y HA 0.248 4.799 4.550 0.002 0.000 0.347 185 Y C -0.622 175.332 175.900 0.089 0.000 1.024 185 Y CA -0.276 57.952 58.100 0.213 0.000 1.306 185 Y CB 0.193 38.741 38.460 0.147 0.000 1.149 185 Y HN 0.442 nan 8.280 nan 0.000 0.527 186 I N 5.985 126.187 120.570 -0.613 0.000 2.325 186 I HA 0.110 4.281 4.170 0.002 0.000 0.291 186 I C 0.132 175.727 176.117 -0.871 0.000 1.019 186 I CA -0.627 60.330 61.300 -0.572 0.000 1.302 186 I CB 1.029 38.766 38.000 -0.438 0.000 1.401 186 I HN 0.574 nan 8.210 nan 0.000 0.485 187 E N 6.845 126.725 120.200 -0.534 0.000 2.558 187 E HA 0.187 4.538 4.350 0.002 0.000 0.255 187 E C -1.269 175.196 176.600 -0.225 0.000 0.968 187 E CA 0.550 56.766 56.400 -0.308 0.000 0.939 187 E CB 0.409 30.051 29.700 -0.097 0.000 0.921 187 E HN 0.419 nan 8.360 nan 0.000 0.477 188 L N 5.411 126.554 121.223 -0.134 0.000 2.376 188 L HA 0.506 4.848 4.340 0.002 0.000 0.258 188 L C -2.161 174.727 176.870 0.031 0.000 1.013 188 L CA -2.647 52.160 54.840 -0.055 0.000 0.822 188 L CB 1.915 43.934 42.059 -0.065 0.000 1.388 188 L HN 0.531 nan 8.230 nan 0.000 0.413 189 P HA -0.083 nan 4.420 nan 0.000 0.262 189 P C -0.993 176.385 177.300 0.130 0.000 1.182 189 P CA 0.020 63.164 63.100 0.072 0.000 0.761 189 P CB 0.056 31.785 31.700 0.050 0.000 0.795 190 Y N 2.681 122.967 120.300 -0.023 0.000 2.717 190 Y HA 0.133 4.684 4.550 0.002 0.000 0.330 190 Y C 1.404 177.260 175.900 -0.075 0.000 1.217 190 Y CA -0.554 57.524 58.100 -0.038 0.000 1.506 190 Y CB 0.232 38.672 38.460 -0.032 0.000 1.268 190 Y HN 0.512 nan 8.280 nan 0.000 0.561 191 A N 5.234 127.838 122.820 -0.360 0.000 2.307 191 A HA 0.314 4.635 4.320 0.002 0.000 0.218 191 A C -0.071 177.125 177.584 -0.646 0.000 1.228 191 A CA -0.030 51.729 52.037 -0.464 0.000 0.857 191 A CB -0.445 18.333 19.000 -0.370 0.000 0.897 191 A HN 0.355 nan 8.150 nan 0.000 0.495 192 V N 0.629 120.019 119.914 -0.874 0.000 2.407 192 V HA 0.319 4.440 4.120 0.002 0.000 0.278 192 V C 0.139 176.039 176.094 -0.322 0.000 1.037 192 V CA -0.404 61.535 62.300 -0.601 0.000 0.900 192 V CB 1.308 32.751 31.823 -0.633 0.000 0.983 192 V HN 0.352 nan 8.190 nan 0.000 0.459 193 K N 3.546 123.813 120.400 -0.222 0.000 2.626 193 K HA 0.544 4.865 4.320 0.002 0.000 0.223 193 K C 0.670 177.217 176.600 -0.087 0.000 0.992 193 K CA 0.487 56.698 56.287 -0.126 0.000 1.024 193 K CB 0.843 33.268 32.500 -0.125 0.000 1.225 193 K HN 0.994 nan 8.250 nan 0.000 0.498 194 G N 2.965 111.733 108.800 -0.054 0.000 2.559 194 G HA2 -0.372 3.589 3.960 0.002 0.000 0.282 194 G HA3 -0.372 3.589 3.960 0.002 0.000 0.282 194 G C 0.694 175.571 174.900 -0.039 0.000 1.177 194 G CA 0.408 45.486 45.100 -0.037 0.000 0.960 194 G HN 0.535 nan 8.290 nan 0.000 0.540 195 M N 1.217 120.794 119.600 -0.039 0.000 2.510 195 M HA 0.207 4.688 4.480 0.002 0.000 0.256 195 M C 0.155 176.431 176.300 -0.040 0.000 1.132 195 M CA 0.634 55.918 55.300 -0.027 0.000 1.105 195 M CB 0.058 32.645 32.600 -0.022 0.000 1.375 195 M HN 0.379 nan 8.290 nan 0.000 0.477 196 D N -0.226 120.131 120.400 -0.071 0.000 2.449 196 D HA 0.438 5.079 4.640 0.002 0.000 0.250 196 D C -0.675 175.521 176.300 -0.174 0.000 1.050 196 D CA -0.428 53.517 54.000 -0.092 0.000 1.024 196 D CB 2.053 42.808 40.800 -0.075 0.000 1.218 196 D HN -0.123 nan 8.370 nan 0.000 0.566 197 L N 0.357 121.447 121.223 -0.222 0.000 2.344 197 L HA 0.493 4.834 4.340 0.002 0.000 0.272 197 L C 0.342 176.929 176.870 -0.472 0.000 1.035 197 L CA -0.349 54.230 54.840 -0.437 0.000 0.807 197 L CB 1.072 42.818 42.059 -0.522 0.000 1.237 197 L HN 0.343 nan 8.230 nan 0.000 0.442 198 S N 0.691 115.998 115.700 -0.655 0.000 2.614 198 S HA 0.556 5.027 4.470 0.002 0.000 0.275 198 S C -0.358 173.888 174.600 -0.590 0.000 1.161 198 S CA -0.410 57.511 58.200 -0.465 0.000 0.969 198 S CB 0.720 63.781 63.200 -0.233 0.000 1.059 198 S HN 0.344 nan 8.310 nan 0.000 0.482 199 F N 2.317 122.241 119.950 -0.043 0.000 2.706 199 F HA 0.311 4.839 4.527 0.002 0.000 0.308 199 F C 2.309 178.118 175.800 0.016 0.000 1.095 199 F CA -0.235 57.741 58.000 -0.040 0.000 1.244 199 F CB 0.018 38.994 39.000 -0.041 0.000 1.063 199 F HN 0.517 nan 8.300 nan 0.000 0.582 200 S N 0.674 116.460 115.700 0.143 0.000 2.353 200 S HA -0.172 4.299 4.470 0.002 0.000 0.222 200 S C 2.532 177.192 174.600 0.100 0.000 1.035 200 S CA 1.765 60.035 58.200 0.116 0.000 1.025 200 S CB -0.944 62.298 63.200 0.070 0.000 0.902 200 S HN 0.515 nan 8.310 nan 0.000 0.440 201 G N 1.816 110.654 108.800 0.062 0.000 2.459 201 G HA2 -0.201 3.760 3.960 0.002 0.000 0.217 201 G HA3 -0.201 3.760 3.960 0.002 0.000 0.217 201 G C 1.421 176.370 174.900 0.081 0.000 1.183 201 G CA 1.143 46.276 45.100 0.056 0.000 0.776 201 G HN 0.434 nan 8.290 nan 0.000 0.552 202 L N 0.236 121.513 121.223 0.089 0.000 2.013 202 L HA -0.073 4.268 4.340 0.002 0.000 0.212 202 L C 2.555 179.561 176.870 0.227 0.000 1.073 202 L CA 2.089 57.000 54.840 0.118 0.000 0.753 202 L CB -0.661 41.443 42.059 0.075 0.000 0.890 202 L HN 0.225 nan 8.230 nan 0.000 0.432 203 L N -0.514 120.876 121.223 0.277 0.000 1.976 203 L HA -0.186 4.156 4.340 0.002 0.000 0.209 203 L C 2.713 179.668 176.870 0.142 0.000 1.071 203 L CA 2.634 57.636 54.840 0.270 0.000 0.746 203 L CB -1.205 40.998 42.059 0.239 0.000 0.890 203 L HN 0.649 nan 8.230 nan 0.000 0.432 204 T N -3.338 111.286 114.554 0.116 0.000 2.881 204 T HA -0.215 4.136 4.350 0.002 0.000 0.270 204 T C 1.753 176.504 174.700 0.084 0.000 1.068 204 T CA 1.461 63.614 62.100 0.088 0.000 1.131 204 T CB -0.420 68.490 68.868 0.071 0.000 0.871 204 T HN 0.450 nan 8.240 nan 0.000 0.479 205 E N 1.736 121.986 120.200 0.083 0.000 2.076 205 E HA 0.230 4.581 4.350 0.002 0.000 0.190 205 E C 2.358 179.000 176.600 0.070 0.000 0.979 205 E CA 1.095 57.536 56.400 0.068 0.000 0.807 205 E CB -0.859 28.871 29.700 0.050 0.000 0.761 205 E HN 0.581 nan 8.360 nan 0.000 0.454 206 A N 0.520 123.388 122.820 0.080 0.000 1.978 206 A HA -0.142 4.179 4.320 0.002 0.000 0.220 206 A C 2.241 179.921 177.584 0.160 0.000 1.170 206 A CA 1.417 53.498 52.037 0.073 0.000 0.636 206 A CB -0.659 18.331 19.000 -0.017 0.000 0.810 206 A HN 0.372 nan 8.150 nan 0.000 0.448 207 I N -1.559 119.099 120.570 0.146 0.000 2.233 207 I HA -0.180 3.992 4.170 0.002 0.000 0.243 207 I C 2.702 178.930 176.117 0.186 0.000 1.093 207 I CA 1.186 62.583 61.300 0.161 0.000 1.380 207 I CB -0.308 37.754 38.000 0.103 0.000 1.067 207 I HN 0.297 nan 8.210 nan 0.000 0.413 208 R N 1.260 121.839 120.500 0.132 0.000 2.105 208 R HA -0.178 4.163 4.340 0.002 0.000 0.239 208 R C 2.204 178.587 176.300 0.138 0.000 1.135 208 R CA 1.440 57.609 56.100 0.116 0.000 0.967 208 R CB 0.009 30.361 30.300 0.086 0.000 0.861 208 R HN 0.327 nan 8.270 nan 0.000 0.442 209 K N -0.870 119.619 120.400 0.149 0.000 2.155 209 K HA -0.180 4.141 4.320 0.002 0.000 0.203 209 K C 1.932 178.696 176.600 0.272 0.000 1.052 209 K CA 1.156 57.562 56.287 0.198 0.000 0.948 209 K CB -0.282 32.225 32.500 0.013 0.000 0.728 209 K HN 0.233 nan 8.250 nan 0.000 0.448 210 Y N 2.344 122.712 120.300 0.114 0.000 2.089 210 Y HA -0.209 4.342 4.550 0.002 0.000 0.282 210 Y C 2.157 178.100 175.900 0.073 0.000 1.139 210 Y CA 1.490 59.648 58.100 0.096 0.000 1.123 210 Y CB -0.184 38.300 38.460 0.041 0.000 0.980 210 Y HN -0.142 nan 8.280 nan 0.000 0.493 211 R N 0.096 120.620 120.500 0.040 0.000 2.170 211 R HA -0.170 4.171 4.340 0.002 0.000 0.242 211 R C 2.405 178.651 176.300 -0.091 0.000 1.145 211 R CA 1.493 57.550 56.100 -0.072 0.000 0.984 211 R CB -0.611 29.728 30.300 0.066 0.000 0.869 211 R HN 0.520 nan 8.270 nan 0.000 0.455 212 S N -0.604 115.086 115.700 -0.016 0.000 2.607 212 S HA 0.030 4.501 4.470 0.002 0.000 0.224 212 S C 1.626 176.190 174.600 -0.059 0.000 0.969 212 S CA 0.571 58.765 58.200 -0.009 0.000 0.927 212 S CB 0.186 63.421 63.200 0.057 0.000 0.772 212 S HN 0.529 nan 8.310 nan 0.000 0.533 213 G N 2.035 110.766 108.800 -0.114 0.000 2.284 213 G HA2 -0.404 3.557 3.960 0.002 0.000 0.268 213 G HA3 -0.404 3.557 3.960 0.002 0.000 0.268 213 G C 0.898 175.730 174.900 -0.114 0.000 0.980 213 G CA 0.939 45.956 45.100 -0.138 0.000 0.631 213 G HN 0.612 nan 8.290 nan 0.000 0.548 214 K N -0.916 119.391 120.400 -0.154 0.000 2.519 214 K HA 0.087 4.408 4.320 0.002 0.000 0.196 214 K C 0.118 176.392 176.600 -0.543 0.000 1.041 214 K CA 0.752 56.811 56.287 -0.381 0.000 0.954 214 K CB 0.006 32.168 32.500 -0.564 0.000 0.774 214 K HN 0.575 nan 8.250 nan 0.000 0.480 215 Y N 0.068 120.361 120.300 -0.011 0.000 2.512 215 Y HA 0.316 4.867 4.550 0.002 0.000 0.348 215 Y C 0.149 176.066 175.900 0.028 0.000 0.990 215 Y CA -1.381 56.730 58.100 0.018 0.000 1.033 215 Y CB 1.083 39.570 38.460 0.045 0.000 1.259 215 Y HN -0.280 nan 8.280 nan 0.000 0.461 216 R N 0.700 121.323 120.500 0.204 0.000 2.640 216 R HA 0.083 4.424 4.340 0.002 0.000 0.270 216 R C 0.693 177.106 176.300 0.187 0.000 1.024 216 R CA 0.009 56.197 56.100 0.147 0.000 1.085 216 R CB 0.565 30.933 30.300 0.114 0.000 0.963 216 R HN 0.627 nan 8.270 nan 0.000 0.426 217 V N 2.731 122.745 119.914 0.166 0.000 2.307 217 V HA -0.234 3.887 4.120 0.002 0.000 0.245 217 V C 1.692 177.889 176.094 0.172 0.000 1.045 217 V CA 1.877 64.296 62.300 0.198 0.000 1.024 217 V CB -0.452 31.472 31.823 0.169 0.000 0.651 217 V HN 0.700 nan 8.190 nan 0.000 0.449 218 E N 0.436 120.715 120.200 0.133 0.000 2.085 218 E HA -0.204 4.147 4.350 0.002 0.000 0.194 218 E C 1.934 178.636 176.600 0.169 0.000 0.994 218 E CA 1.442 57.919 56.400 0.127 0.000 0.801 218 E CB -0.458 29.288 29.700 0.077 0.000 0.743 218 E HN 0.547 nan 8.360 nan 0.000 0.453 219 D N -0.087 120.409 120.400 0.160 0.000 2.178 219 D HA -0.093 4.548 4.640 0.002 0.000 0.201 219 D C 1.904 178.325 176.300 0.201 0.000 0.980 219 D CA 0.692 54.805 54.000 0.189 0.000 0.842 219 D CB -0.055 40.842 40.800 0.162 0.000 0.948 219 D HN 0.172 nan 8.370 nan 0.000 0.472 220 L N 0.484 121.811 121.223 0.174 0.000 2.023 220 L HA -0.071 4.270 4.340 0.002 0.000 0.205 220 L C 2.562 179.549 176.870 0.195 0.000 1.073 220 L CA 0.956 55.882 54.840 0.143 0.000 0.745 220 L CB -0.430 41.756 42.059 0.212 0.000 0.900 220 L HN -0.045 nan 8.230 nan 0.000 0.435 221 A N -0.360 122.638 122.820 0.297 0.000 1.917 221 A HA -0.334 3.987 4.320 0.002 0.000 0.219 221 A C 2.205 179.907 177.584 0.196 0.000 1.182 221 A CA 2.157 54.377 52.037 0.305 0.000 0.633 221 A CB -1.074 18.103 19.000 0.296 0.000 0.819 221 A HN 0.522 nan 8.150 nan 0.000 0.448 222 Y N 1.237 121.587 120.300 0.084 0.000 2.114 222 Y HA -0.197 4.354 4.550 0.002 0.000 0.284 222 Y C 2.713 178.649 175.900 0.060 0.000 1.143 222 Y CA 1.894 60.031 58.100 0.060 0.000 1.135 222 Y CB -0.610 37.897 38.460 0.078 0.000 0.980 222 Y HN 0.284 nan 8.280 nan 0.000 0.499 223 S N 0.294 115.970 115.700 -0.039 0.000 2.382 223 S HA -0.169 4.302 4.470 0.002 0.000 0.228 223 S C 1.758 176.286 174.600 -0.120 0.000 1.027 223 S CA 1.212 59.334 58.200 -0.130 0.000 0.991 223 S CB -0.845 62.216 63.200 -0.233 0.000 0.823 223 S HN 0.569 nan 8.310 nan 0.000 0.469 224 F N 2.341 122.108 119.950 -0.305 0.000 2.075 224 F HA -0.163 4.365 4.527 0.002 0.000 0.297 224 F C 2.524 178.048 175.800 -0.461 0.000 1.113 224 F CA 1.700 59.445 58.000 -0.425 0.000 1.218 224 F CB -0.636 37.917 39.000 -0.746 0.000 0.984 224 F HN 0.154 nan 8.300 nan 0.000 0.472 225 Q N -0.060 119.461 119.800 -0.466 0.000 2.030 225 Q HA -0.228 4.113 4.340 0.002 0.000 0.204 225 Q C 2.195 177.652 176.000 -0.906 0.000 0.986 225 Q CA 1.937 57.188 55.803 -0.919 0.000 0.843 225 Q CB -0.278 28.060 28.738 -0.668 0.000 0.904 225 Q HN 0.451 nan 8.270 nan 0.000 0.420 226 E N -0.343 119.543 120.200 -0.524 0.000 2.118 226 E HA -0.145 4.206 4.350 0.002 0.000 0.195 226 E C 1.991 178.466 176.600 -0.209 0.000 0.992 226 E CA 1.530 57.723 56.400 -0.346 0.000 0.804 226 E CB -0.233 29.197 29.700 -0.451 0.000 0.741 226 E HN 0.401 nan 8.360 nan 0.000 0.458 227 T N 1.187 115.639 114.554 -0.169 0.000 2.812 227 T HA -0.024 4.328 4.350 0.002 0.000 0.264 227 T C 2.049 176.700 174.700 -0.081 0.000 1.042 227 T CA 1.248 63.322 62.100 -0.042 0.000 1.140 227 T CB -0.179 68.697 68.868 0.013 0.000 0.870 227 T HN 0.258 nan 8.240 nan 0.000 0.445 228 A N 1.340 123.994 122.820 -0.276 0.000 1.902 228 A HA -0.011 4.310 4.320 0.002 0.000 0.217 228 A C 1.909 179.623 177.584 0.217 0.000 1.181 228 A CA 1.306 53.285 52.037 -0.097 0.000 0.623 228 A CB -0.771 17.910 19.000 -0.531 0.000 0.818 228 A HN 0.424 nan 8.150 nan 0.000 0.443 229 F N -0.360 119.528 119.950 -0.102 0.000 2.335 229 F HA 0.179 4.707 4.527 0.002 0.000 0.296 229 F C 2.765 178.537 175.800 -0.047 0.000 1.091 229 F CA -0.082 57.874 58.000 -0.073 0.000 1.399 229 F CB -1.243 37.701 39.000 -0.092 0.000 1.067 229 F HN 0.280 nan 8.300 nan 0.000 0.520 230 A N 0.415 123.320 122.820 0.142 0.000 1.902 230 A HA -0.043 4.278 4.320 0.002 0.000 0.217 230 A C 2.520 180.157 177.584 0.089 0.000 1.181 230 A CA 1.859 53.950 52.037 0.089 0.000 0.623 230 A CB -1.186 17.856 19.000 0.070 0.000 0.818 230 A HN 0.251 nan 8.150 nan 0.000 0.443 231 A N -0.033 122.822 122.820 0.059 0.000 1.873 231 A HA -0.150 4.171 4.320 0.002 0.000 0.218 231 A C 2.185 179.760 177.584 -0.014 0.000 1.193 231 A CA 1.714 53.702 52.037 -0.081 0.000 0.629 231 A CB -0.764 18.107 19.000 -0.214 0.000 0.826 231 A HN 0.494 nan 8.150 nan 0.000 0.447 232 L N -0.555 120.711 121.223 0.072 0.000 2.079 232 L HA -0.179 4.162 4.340 0.002 0.000 0.210 232 L C 2.505 179.384 176.870 0.014 0.000 1.081 232 L CA 1.190 56.063 54.840 0.056 0.000 0.752 232 L CB -0.559 41.533 42.059 0.054 0.000 0.896 232 L HN 0.275 nan 8.230 nan 0.000 0.433 233 V N -0.609 119.312 119.914 0.011 0.000 2.453 233 V HA -0.237 3.885 4.120 0.002 0.000 0.247 233 V C 2.444 178.537 176.094 -0.003 0.000 1.048 233 V CA 1.585 63.879 62.300 -0.010 0.000 1.049 233 V CB -0.410 31.401 31.823 -0.021 0.000 0.672 233 V HN 0.450 nan 8.190 nan 0.000 0.457 234 E N 0.232 120.440 120.200 0.013 0.000 2.051 234 E HA -0.185 4.166 4.350 0.002 0.000 0.192 234 E C 2.255 178.858 176.600 0.004 0.000 0.991 234 E CA 1.675 58.087 56.400 0.020 0.000 0.799 234 E CB -0.005 29.728 29.700 0.056 0.000 0.748 234 E HN 0.449 nan 8.360 nan 0.000 0.449 235 V N 0.868 120.779 119.914 -0.006 0.000 2.343 235 V HA -0.264 3.857 4.120 0.002 0.000 0.247 235 V C 2.404 178.503 176.094 0.008 0.000 1.051 235 V CA 2.174 64.475 62.300 0.001 0.000 1.036 235 V CB -0.891 30.929 31.823 -0.006 0.000 0.654 235 V HN 0.341 nan 8.190 nan 0.000 0.451 236 T N -0.325 114.232 114.554 0.005 0.000 2.684 236 T HA -0.289 4.062 4.350 0.002 0.000 0.267 236 T C 1.876 176.558 174.700 -0.030 0.000 1.036 236 T CA 2.015 64.114 62.100 -0.003 0.000 1.148 236 T CB -0.262 68.610 68.868 0.006 0.000 0.863 236 T HN 0.672 nan 8.240 nan 0.000 0.436 237 E N 0.941 121.127 120.200 -0.023 0.000 2.077 237 E HA -0.152 4.199 4.350 0.002 0.000 0.193 237 E C 2.444 179.024 176.600 -0.032 0.000 0.989 237 E CA 0.826 57.209 56.400 -0.028 0.000 0.800 237 E CB -0.012 29.677 29.700 -0.019 0.000 0.746 237 E HN 0.357 nan 8.360 nan 0.000 0.452 238 R N -0.067 120.420 120.500 -0.021 0.000 2.117 238 R HA -0.183 4.158 4.340 0.002 0.000 0.243 238 R C 2.338 178.604 176.300 -0.057 0.000 1.143 238 R CA 1.280 57.372 56.100 -0.013 0.000 0.968 238 R CB -0.323 29.981 30.300 0.007 0.000 0.863 238 R HN 0.225 nan 8.270 nan 0.000 0.444 239 A N 0.436 123.169 122.820 -0.145 0.000 1.898 239 A HA -0.051 4.270 4.320 0.002 0.000 0.214 239 A C 2.346 179.748 177.584 -0.304 0.000 1.183 239 A CA 0.886 52.672 52.037 -0.418 0.000 0.622 239 A CB -0.359 18.310 19.000 -0.552 0.000 0.824 239 A HN 0.097 nan 8.150 nan 0.000 0.444 240 V N 0.080 119.898 119.914 -0.161 0.000 2.332 240 V HA -0.295 3.826 4.120 0.002 0.000 0.248 240 V C 2.996 179.043 176.094 -0.078 0.000 1.055 240 V CA 2.118 64.357 62.300 -0.101 0.000 1.038 240 V CB -1.150 30.643 31.823 -0.051 0.000 0.651 240 V HN 0.611 nan 8.190 nan 0.000 0.450 241 A N -0.782 122.007 122.820 -0.051 0.000 1.898 241 A HA -0.212 4.109 4.320 0.002 0.000 0.214 241 A C 2.105 179.683 177.584 -0.010 0.000 1.183 241 A CA 1.821 53.845 52.037 -0.022 0.000 0.622 241 A CB -0.743 18.257 19.000 -0.000 0.000 0.824 241 A HN 0.714 nan 8.150 nan 0.000 0.444 242 H N 0.595 119.609 119.070 -0.092 0.000 2.326 242 H HA -0.104 4.453 4.556 0.002 0.000 0.301 242 H C 2.246 177.536 175.328 -0.064 0.000 1.081 242 H CA 2.649 58.661 56.048 -0.060 0.000 1.334 242 H CB -0.159 29.580 29.762 -0.038 0.000 1.385 242 H HN 0.495 nan 8.280 nan 0.000 0.504 243 T N -2.348 112.105 114.554 -0.168 0.000 3.067 243 T HA 0.035 4.387 4.350 0.002 0.000 0.257 243 T C 0.831 175.448 174.700 -0.138 0.000 1.105 243 T CA 0.656 62.649 62.100 -0.178 0.000 1.104 243 T CB -0.083 68.690 68.868 -0.158 0.000 0.925 243 T HN 0.603 nan 8.240 nan 0.000 0.498 244 E N 0.439 120.571 120.200 -0.113 0.000 2.971 244 E HA -0.162 4.190 4.350 0.002 0.000 0.278 244 E C -0.459 176.107 176.600 -0.056 0.000 1.009 244 E CA 0.362 56.716 56.400 -0.076 0.000 0.862 244 E CB -1.361 28.294 29.700 -0.075 0.000 1.436 244 E HN 0.656 nan 8.360 nan 0.000 0.434 245 K N 0.795 121.159 120.400 -0.060 0.000 2.202 245 K HA 0.081 4.402 4.320 0.002 0.000 0.264 245 K C 0.680 177.269 176.600 -0.018 0.000 1.010 245 K CA 0.496 56.760 56.287 -0.038 0.000 0.940 245 K CB 0.376 32.851 32.500 -0.042 0.000 0.983 245 K HN 0.108 nan 8.250 nan 0.000 0.475 246 D N 0.669 121.067 120.400 -0.003 0.000 2.462 246 D HA -0.012 4.629 4.640 0.002 0.000 0.221 246 D C -0.456 175.864 176.300 0.032 0.000 1.173 246 D CA -0.249 53.757 54.000 0.011 0.000 0.831 246 D CB 0.178 40.983 40.800 0.008 0.000 1.001 246 D HN 0.548 nan 8.370 nan 0.000 0.499 247 E N -0.822 119.403 120.200 0.041 0.000 2.390 247 E HA 0.574 4.925 4.350 0.002 0.000 0.277 247 E C -1.400 175.260 176.600 0.099 0.000 0.939 247 E CA -1.217 55.228 56.400 0.075 0.000 0.769 247 E CB 2.207 31.942 29.700 0.058 0.000 1.251 247 E HN -0.129 nan 8.360 nan 0.000 0.450 248 V N 1.292 121.305 119.914 0.165 0.000 2.577 248 V HA 0.370 4.491 4.120 0.002 0.000 0.303 248 V C -0.199 176.017 176.094 0.204 0.000 1.042 248 V CA -0.832 61.589 62.300 0.203 0.000 0.872 248 V CB 1.659 33.640 31.823 0.263 0.000 0.998 248 V HN 0.628 nan 8.190 nan 0.000 0.423 249 V N 3.702 123.706 119.914 0.149 0.000 2.581 249 V HA 0.826 4.947 4.120 0.002 0.000 0.303 249 V C -0.811 175.335 176.094 0.086 0.000 1.041 249 V CA -0.862 61.495 62.300 0.094 0.000 0.907 249 V CB 1.713 33.623 31.823 0.146 0.000 0.994 249 V HN 0.716 nan 8.190 nan 0.000 0.442 250 L N 6.767 127.989 121.223 -0.002 0.000 2.319 250 L HA 0.863 5.204 4.340 0.002 0.000 0.281 250 L C -0.302 176.561 176.870 -0.011 0.000 1.005 250 L CA -0.151 54.709 54.840 0.034 0.000 0.828 250 L CB 1.378 43.490 42.059 0.088 0.000 1.227 250 L HN 0.957 nan 8.230 nan 0.000 0.415 251 V N 2.197 122.132 119.914 0.036 0.000 3.102 251 V HA 1.117 5.238 4.120 0.002 0.000 0.312 251 V C 0.140 176.263 176.094 0.049 0.000 1.135 251 V CA -0.114 62.211 62.300 0.041 0.000 1.022 251 V CB 1.062 32.924 31.823 0.066 0.000 1.056 251 V HN 1.472 nan 8.190 nan 0.000 0.436 252 G N 0.549 109.333 108.800 -0.025 0.000 2.603 252 G HA2 0.329 4.290 3.960 0.002 0.000 0.686 252 G HA3 0.329 4.290 3.960 0.002 0.000 0.686 252 G C 0.536 175.439 174.900 0.006 0.000 1.286 252 G CA -0.188 44.883 45.100 -0.047 0.000 0.871 252 G HN 1.968 nan 8.290 nan 0.000 0.568 253 G N -1.067 107.753 108.800 0.033 0.000 2.476 253 G HA2 0.040 4.001 3.960 0.002 0.000 0.218 253 G HA3 0.040 4.001 3.960 0.002 0.000 0.218 253 G C 1.854 176.779 174.900 0.042 0.000 1.164 253 G CA 2.481 47.610 45.100 0.049 0.000 0.768 253 G HN 1.575 nan 8.290 nan 0.000 0.560 254 V N 1.465 121.369 119.914 -0.018 0.000 3.241 254 V HA 0.055 4.176 4.120 0.002 0.000 0.269 254 V C 2.994 179.056 176.094 -0.053 0.000 1.151 254 V CA 1.122 63.399 62.300 -0.038 0.000 1.158 254 V CB -0.630 31.141 31.823 -0.086 0.000 0.764 254 V HN 0.459 nan 8.190 nan 0.000 0.508 255 A N 0.401 123.202 122.820 -0.032 0.000 2.225 255 A HA 0.125 4.446 4.320 0.002 0.000 0.215 255 A C 2.103 179.685 177.584 -0.003 0.000 1.164 255 A CA 1.249 53.267 52.037 -0.032 0.000 0.710 255 A CB -0.339 18.648 19.000 -0.021 0.000 0.780 255 A HN 0.592 nan 8.150 nan 0.000 0.473 256 A N -0.169 122.672 122.820 0.036 0.000 2.302 256 A HA 0.114 4.435 4.320 0.002 0.000 0.219 256 A C 0.762 178.343 177.584 -0.006 0.000 1.243 256 A CA -0.105 51.952 52.037 0.034 0.000 0.856 256 A CB -0.432 18.622 19.000 0.091 0.000 0.893 256 A HN 0.404 nan 8.150 nan 0.000 0.491 257 N N 0.650 119.341 118.700 -0.014 0.000 2.485 257 N HA 0.120 4.861 4.740 0.002 0.000 0.243 257 N C 0.184 175.695 175.510 0.002 0.000 0.987 257 N CA -0.202 52.853 53.050 0.008 0.000 0.940 257 N CB 0.308 38.808 38.487 0.022 0.000 1.122 257 N HN 0.319 nan 8.380 nan 0.000 0.509 258 N N 2.051 120.766 118.700 0.024 0.000 2.137 258 N HA -0.224 4.518 4.740 0.002 0.000 0.190 258 N C 1.454 176.987 175.510 0.039 0.000 1.017 258 N CA 1.198 54.263 53.050 0.024 0.000 0.859 258 N CB 0.097 38.599 38.487 0.026 0.000 1.002 258 N HN 0.445 nan 8.380 nan 0.000 0.428 259 R N 0.971 121.524 120.500 0.088 0.000 2.062 259 R HA 0.059 4.400 4.340 0.002 0.000 0.229 259 R C 1.889 178.238 176.300 0.081 0.000 1.128 259 R CA 0.789 56.971 56.100 0.137 0.000 0.960 259 R CB -0.890 29.565 30.300 0.258 0.000 0.855 259 R HN 0.222 nan 8.270 nan 0.000 0.432 260 L N 1.014 122.188 121.223 -0.081 0.000 2.012 260 L HA -0.081 4.260 4.340 0.002 0.000 0.210 260 L C 2.399 179.148 176.870 -0.201 0.000 1.073 260 L CA 1.993 56.570 54.840 -0.440 0.000 0.748 260 L CB -0.675 40.798 42.059 -0.977 0.000 0.891 260 L HN 0.212 nan 8.230 nan 0.000 0.431 261 R N -0.446 119.998 120.500 -0.094 0.000 2.083 261 R HA -0.252 4.089 4.340 0.002 0.000 0.237 261 R C 2.354 178.623 176.300 -0.051 0.000 1.137 261 R CA 2.087 58.204 56.100 0.028 0.000 0.951 261 R CB -0.377 29.973 30.300 0.083 0.000 0.851 261 R HN 0.642 nan 8.270 nan 0.000 0.434 262 E N 0.005 120.180 120.200 -0.041 0.000 2.077 262 E HA -0.212 4.139 4.350 0.002 0.000 0.193 262 E C 2.077 178.609 176.600 -0.113 0.000 0.989 262 E CA 1.434 57.801 56.400 -0.056 0.000 0.800 262 E CB -0.018 29.678 29.700 -0.005 0.000 0.746 262 E HN 0.377 nan 8.360 nan 0.000 0.452 263 M N 0.191 119.734 119.600 -0.095 0.000 2.132 263 M HA -0.154 4.328 4.480 0.002 0.000 0.263 263 M C 2.348 178.536 176.300 -0.188 0.000 1.065 263 M CA 1.195 56.435 55.300 -0.099 0.000 1.122 263 M CB -0.111 32.469 32.600 -0.034 0.000 1.365 263 M HN 0.191 nan 8.290 nan 0.000 0.411 264 L N -0.685 120.372 121.223 -0.277 0.000 2.046 264 L HA -0.213 4.129 4.340 0.002 0.000 0.208 264 L C 2.732 179.161 176.870 -0.736 0.000 1.077 264 L CA 1.200 55.782 54.840 -0.431 0.000 0.747 264 L CB -0.570 41.245 42.059 -0.406 0.000 0.896 264 L HN 0.299 nan 8.230 nan 0.000 0.432 265 R N 0.516 120.480 120.500 -0.895 0.000 2.096 265 R HA -0.210 4.132 4.340 0.002 0.000 0.240 265 R C 2.289 178.386 176.300 -0.337 0.000 1.139 265 R CA 1.772 57.435 56.100 -0.728 0.000 0.952 265 R CB -0.348 29.743 30.300 -0.347 0.000 0.854 265 R HN 0.320 nan 8.270 nan 0.000 0.436 266 I N 0.555 120.984 120.570 -0.235 0.000 2.163 266 I HA -0.343 3.829 4.170 0.002 0.000 0.243 266 I C 2.769 178.810 176.117 -0.128 0.000 1.085 266 I CA 1.219 62.437 61.300 -0.136 0.000 1.347 266 I CB -0.273 37.671 38.000 -0.095 0.000 1.044 266 I HN 0.339 nan 8.210 nan 0.000 0.408 267 M N 0.875 120.384 119.600 -0.153 0.000 2.108 267 M HA -0.199 4.283 4.480 0.002 0.000 0.261 267 M C 2.490 178.730 176.300 -0.101 0.000 1.066 267 M CA 2.683 57.914 55.300 -0.114 0.000 1.107 267 M CB -0.795 31.738 32.600 -0.111 0.000 1.356 267 M HN 0.411 nan 8.290 nan 0.000 0.406 268 T N -2.202 112.265 114.554 -0.145 0.000 2.857 268 T HA -0.099 4.252 4.350 0.002 0.000 0.266 268 T C 1.634 176.311 174.700 -0.038 0.000 1.048 268 T CA 1.429 63.484 62.100 -0.075 0.000 1.139 268 T CB -0.485 68.351 68.868 -0.053 0.000 0.874 268 T HN 0.492 nan 8.240 nan 0.000 0.455 269 E N 1.283 121.450 120.200 -0.055 0.000 2.077 269 E HA -0.135 4.216 4.350 0.002 0.000 0.193 269 E C 2.027 178.614 176.600 -0.022 0.000 0.989 269 E CA 1.347 57.732 56.400 -0.025 0.000 0.800 269 E CB -0.130 29.552 29.700 -0.029 0.000 0.746 269 E HN 0.491 nan 8.360 nan 0.000 0.452 270 D N 0.092 120.472 120.400 -0.033 0.000 2.178 270 D HA -0.131 4.510 4.640 0.002 0.000 0.201 270 D C 1.615 177.904 176.300 -0.019 0.000 0.980 270 D CA 0.980 54.965 54.000 -0.025 0.000 0.842 270 D CB -0.098 40.683 40.800 -0.031 0.000 0.948 270 D HN 0.118 nan 8.370 nan 0.000 0.472 271 R N -0.482 120.006 120.500 -0.020 0.000 2.276 271 R HA 0.212 4.553 4.340 0.002 0.000 0.196 271 R C 1.090 177.387 176.300 -0.005 0.000 0.961 271 R CA 0.561 56.653 56.100 -0.013 0.000 1.024 271 R CB 0.390 30.681 30.300 -0.015 0.000 0.940 271 R HN 0.107 nan 8.270 nan 0.000 0.480 272 G N 2.526 111.326 108.800 -0.001 0.000 2.225 272 G HA2 -0.249 3.712 3.960 0.002 0.000 0.264 272 G HA3 -0.249 3.712 3.960 0.002 0.000 0.264 272 G C 0.084 174.994 174.900 0.017 0.000 1.060 272 G CA 0.611 45.715 45.100 0.008 0.000 0.833 272 G HN 0.455 nan 8.290 nan 0.000 0.498 273 I N -4.372 116.214 120.570 0.026 0.000 3.206 273 I HA 0.873 5.044 4.170 0.002 0.000 0.313 273 I C 0.144 176.307 176.117 0.077 0.000 1.103 273 I CA -1.936 59.389 61.300 0.041 0.000 0.985 273 I CB 1.314 39.335 38.000 0.034 0.000 1.240 273 I HN -0.073 nan 8.210 nan 0.000 0.464 274 K N 1.060 121.516 120.400 0.093 0.000 2.126 274 K HA 0.515 4.836 4.320 0.002 0.000 0.257 274 K C -1.404 175.339 176.600 0.237 0.000 1.007 274 K CA -0.258 56.111 56.287 0.137 0.000 0.928 274 K CB 1.131 33.688 32.500 0.096 0.000 1.013 274 K HN 0.507 nan 8.250 nan 0.000 0.473 275 F N 2.790 122.789 119.950 0.082 0.000 2.573 275 F HA 0.468 4.996 4.527 0.002 0.000 0.316 275 F C -1.920 173.976 175.800 0.161 0.000 1.148 275 F CA -1.194 56.861 58.000 0.091 0.000 0.940 275 F CB 0.980 40.002 39.000 0.038 0.000 1.214 275 F HN 0.464 nan 8.300 nan 0.000 0.448 276 F N 6.216 125.765 119.950 -0.669 0.000 2.578 276 F HA 0.814 5.343 4.527 0.002 0.000 0.311 276 F C -1.908 173.495 175.800 -0.661 0.000 1.094 276 F CA -0.857 56.818 58.000 -0.541 0.000 0.923 276 F CB 1.948 40.806 39.000 -0.237 0.000 1.230 276 F HN 0.250 nan 8.300 nan 0.000 0.450 277 V N 6.311 125.418 119.914 -1.344 0.000 2.525 277 V HA 0.454 4.575 4.120 0.002 0.000 0.299 277 V C -2.211 173.171 176.094 -1.186 0.000 1.034 277 V CA -1.592 60.147 62.300 -0.936 0.000 0.863 277 V CB 1.653 33.124 31.823 -0.586 0.000 0.999 277 V HN 0.648 nan 8.190 nan 0.000 0.423 278 P HA 0.317 nan 4.420 nan 0.000 0.272 278 P C -2.769 174.294 177.300 -0.395 0.000 1.240 278 P CA -1.673 61.121 63.100 -0.510 0.000 0.791 278 P CB -0.277 31.396 31.700 -0.045 0.000 0.978 279 P HA -0.028 nan 4.420 nan 0.000 0.266 279 P C 0.819 178.102 177.300 -0.029 0.000 1.195 279 P CA 0.223 63.226 63.100 -0.161 0.000 0.768 279 P CB 0.020 31.660 31.700 -0.101 0.000 0.838 280 Y N 2.748 122.984 120.300 -0.107 0.000 2.139 280 Y HA -0.354 4.197 4.550 0.002 0.000 0.282 280 Y C 1.665 177.543 175.900 -0.037 0.000 1.179 280 Y CA 1.868 59.920 58.100 -0.080 0.000 1.161 280 Y CB -0.193 38.211 38.460 -0.093 0.000 0.970 280 Y HN 0.328 nan 8.280 nan 0.000 0.511 281 D N -0.027 120.345 120.400 -0.047 0.000 2.350 281 D HA -0.067 4.574 4.640 0.002 0.000 0.216 281 D C 1.266 177.626 176.300 0.100 0.000 0.968 281 D CA 1.049 55.033 54.000 -0.027 0.000 0.894 281 D CB -0.022 40.886 40.800 0.181 0.000 0.909 281 D HN 0.444 nan 8.370 nan 0.000 0.520 282 L N -0.892 120.351 121.223 0.034 0.000 2.766 282 L HA 0.180 4.521 4.340 0.002 0.000 0.242 282 L C 1.802 178.684 176.870 0.020 0.000 1.136 282 L CA -0.160 54.713 54.840 0.055 0.000 0.933 282 L CB 0.829 42.960 42.059 0.119 0.000 1.241 282 L HN 0.056 nan 8.230 nan 0.000 0.522 283 C N 0.354 119.623 119.300 -0.051 0.000 2.469 283 C HA 0.149 4.611 4.460 0.002 0.000 0.309 283 C C 1.881 176.895 174.990 0.041 0.000 1.385 283 C CA -0.146 58.863 59.018 -0.014 0.000 1.890 283 C CB -0.090 27.609 27.740 -0.068 0.000 2.245 283 C HN 0.465 nan 8.230 nan 0.000 0.530 284 R N 1.779 122.175 120.500 -0.174 0.000 2.726 284 R HA 0.316 4.657 4.340 0.002 0.000 0.272 284 R C -0.714 175.690 176.300 0.174 0.000 1.097 284 R CA -0.143 55.923 56.100 -0.056 0.000 1.198 284 R CB -0.074 30.011 30.300 -0.357 0.000 1.114 284 R HN 0.251 nan 8.270 nan 0.000 0.550 285 D N 1.618 122.190 120.400 0.287 0.000 2.520 285 D HA -0.010 4.631 4.640 0.002 0.000 0.243 285 D C -0.269 176.192 176.300 0.268 0.000 1.160 285 D CA 0.719 54.905 54.000 0.310 0.000 0.877 285 D CB 0.032 41.062 40.800 0.384 0.000 1.150 285 D HN 0.631 nan 8.370 nan 0.000 0.494 286 N N -0.167 118.606 118.700 0.122 0.000 2.732 286 N HA 0.298 5.040 4.740 0.002 0.000 0.259 286 N C 0.715 176.169 175.510 -0.092 0.000 1.402 286 N CA -0.893 52.197 53.050 0.067 0.000 0.829 286 N CB 1.153 39.734 38.487 0.157 0.000 1.495 286 N HN 0.222 nan 8.380 nan 0.000 0.511 287 G N -0.372 108.314 108.800 -0.189 0.000 2.494 287 G HA2 0.056 4.017 3.960 0.002 0.000 0.216 287 G HA3 0.056 4.017 3.960 0.002 0.000 0.216 287 G C 1.328 176.152 174.900 -0.126 0.000 1.140 287 G CA 0.888 45.894 45.100 -0.156 0.000 0.801 287 G HN 0.756 nan 8.290 nan 0.000 0.536 288 A N 1.756 124.504 122.820 -0.120 0.000 1.902 288 A HA -0.060 4.262 4.320 0.002 0.000 0.217 288 A C 2.422 179.982 177.584 -0.039 0.000 1.181 288 A CA 2.067 54.062 52.037 -0.070 0.000 0.623 288 A CB -0.494 18.477 19.000 -0.049 0.000 0.818 288 A HN 0.566 nan 8.150 nan 0.000 0.443 289 M N -1.161 118.397 119.600 -0.070 0.000 2.159 289 M HA -0.090 4.391 4.480 0.002 0.000 0.263 289 M C 1.669 177.927 176.300 -0.070 0.000 1.063 289 M CA 1.728 56.985 55.300 -0.072 0.000 1.110 289 M CB -0.615 31.867 32.600 -0.197 0.000 1.374 289 M HN 0.182 nan 8.290 nan 0.000 0.411 290 I N 1.799 122.299 120.570 -0.117 0.000 2.202 290 I HA -0.160 4.011 4.170 0.002 0.000 0.242 290 I C 3.025 179.069 176.117 -0.121 0.000 1.091 290 I CA 1.671 62.892 61.300 -0.132 0.000 1.368 290 I CB -1.761 36.169 38.000 -0.117 0.000 1.058 290 I HN 0.444 nan 8.210 nan 0.000 0.410 291 A N 0.157 122.926 122.820 -0.085 0.000 1.908 291 A HA -0.291 4.030 4.320 0.002 0.000 0.218 291 A C 2.376 179.918 177.584 -0.070 0.000 1.181 291 A CA 1.718 53.706 52.037 -0.083 0.000 0.627 291 A CB -1.161 17.803 19.000 -0.060 0.000 0.818 291 A HN 0.496 nan 8.150 nan 0.000 0.445 292 Y N 1.195 121.412 120.300 -0.138 0.000 2.200 292 Y HA -0.151 4.400 4.550 0.002 0.000 0.290 292 Y C 2.628 178.437 175.900 -0.152 0.000 1.137 292 Y CA 2.256 60.281 58.100 -0.125 0.000 1.163 292 Y CB -0.610 37.788 38.460 -0.102 0.000 0.988 292 Y HN 0.312 nan 8.280 nan 0.000 0.518 293 T N -0.392 114.015 114.554 -0.246 0.000 2.770 293 T HA -0.073 4.278 4.350 0.002 0.000 0.263 293 T C 2.107 176.506 174.700 -0.502 0.000 1.039 293 T CA 1.286 63.155 62.100 -0.385 0.000 1.142 293 T CB -1.112 67.632 68.868 -0.207 0.000 0.868 293 T HN 0.547 nan 8.240 nan 0.000 0.435 294 G N 1.777 110.362 108.800 -0.360 0.000 2.505 294 G HA2 -0.221 3.740 3.960 0.002 0.000 0.220 294 G HA3 -0.221 3.740 3.960 0.002 0.000 0.220 294 G C 1.522 176.240 174.900 -0.302 0.000 1.145 294 G CA 1.050 45.948 45.100 -0.337 0.000 0.761 294 G HN 0.407 nan 8.290 nan 0.000 0.571 295 L N 0.450 121.501 121.223 -0.287 0.000 2.056 295 L HA 0.108 4.449 4.340 0.002 0.000 0.207 295 L C 2.870 179.595 176.870 -0.242 0.000 1.078 295 L CA 1.475 56.192 54.840 -0.204 0.000 0.749 295 L CB -0.431 41.519 42.059 -0.182 0.000 0.901 295 L HN 0.060 nan 8.230 nan 0.000 0.433 296 R N -0.756 119.472 120.500 -0.453 0.000 2.081 296 R HA -0.139 4.202 4.340 0.002 0.000 0.235 296 R C 2.165 178.161 176.300 -0.506 0.000 1.131 296 R CA 1.984 57.808 56.100 -0.460 0.000 0.960 296 R CB -0.692 29.262 30.300 -0.577 0.000 0.856 296 R HN 0.452 nan 8.270 nan 0.000 0.436 297 M N -0.689 118.431 119.600 -0.800 0.000 2.080 297 M HA -0.230 4.251 4.480 0.002 0.000 0.260 297 M C 2.231 178.428 176.300 -0.171 0.000 1.068 297 M CA 1.747 56.680 55.300 -0.612 0.000 1.109 297 M CB -0.554 31.654 32.600 -0.655 0.000 1.342 297 M HN 0.079 nan 8.290 nan 0.000 0.405 298 Y N 1.161 121.321 120.300 -0.233 0.000 2.242 298 Y HA -0.153 4.397 4.550 0.000 0.000 0.291 298 Y C 2.060 177.917 175.900 -0.073 0.000 1.137 298 Y CA 1.601 59.631 58.100 -0.117 0.000 1.181 298 Y CB -0.118 38.272 38.460 -0.116 0.000 0.989 298 Y HN 0.056 nan 8.280 nan 0.000 0.527 299 K N -0.213 120.114 120.400 -0.122 0.000 2.280 299 K HA -0.032 4.289 4.320 0.002 0.000 0.202 299 K C 1.704 178.229 176.600 -0.125 0.000 1.047 299 K CA 0.811 57.010 56.287 -0.147 0.000 0.942 299 K CB -0.171 32.295 32.500 -0.056 0.000 0.739 299 K HN 0.339 nan 8.250 nan 0.000 0.457 300 A N 0.310 123.090 122.820 -0.067 0.000 2.337 300 A HA 0.266 4.587 4.320 0.002 0.000 0.227 300 A C 1.181 178.747 177.584 -0.029 0.000 1.259 300 A CA 0.549 52.593 52.037 0.012 0.000 0.870 300 A CB -0.281 18.822 19.000 0.172 0.000 0.927 300 A HN 0.368 nan 8.150 nan 0.000 0.497 301 G N -0.626 108.085 108.800 -0.148 0.000 2.143 301 G HA2 -0.222 3.739 3.960 0.002 0.000 0.249 301 G HA3 -0.222 3.739 3.960 0.002 0.000 0.249 301 G C 0.092 174.964 174.900 -0.047 0.000 0.981 301 G CA 0.218 45.229 45.100 -0.148 0.000 0.665 301 G HN 0.485 nan 8.290 nan 0.000 0.528 302 I N 1.588 122.168 120.570 0.017 0.000 2.396 302 I HA 0.465 4.636 4.170 0.002 0.000 0.289 302 I C 0.517 176.774 176.117 0.233 0.000 1.056 302 I CA 0.221 61.607 61.300 0.143 0.000 1.365 302 I CB 1.537 39.657 38.000 0.200 0.000 1.407 302 I HN 0.140 nan 8.210 nan 0.000 0.509 303 S N 7.128 122.995 115.700 0.278 0.000 2.750 303 S HA 0.470 4.942 4.470 0.002 0.000 0.276 303 S C -0.613 174.207 174.600 0.368 0.000 1.165 303 S CA -0.592 57.817 58.200 0.348 0.000 1.047 303 S CB 0.385 63.763 63.200 0.297 0.000 1.056 303 S HN 0.268 nan 8.310 nan 0.000 0.481 304 F N 3.395 123.402 119.950 0.095 0.000 2.459 304 F HA 0.450 4.978 4.527 0.001 0.000 0.346 304 F C 1.390 177.234 175.800 0.074 0.000 1.128 304 F CA -0.419 57.631 58.000 0.083 0.000 1.268 304 F CB 0.576 39.638 39.000 0.104 0.000 1.161 304 F HN 0.518 nan 8.300 nan 0.000 0.583 305 R N 2.700 123.282 120.500 0.137 0.000 2.500 305 R HA 0.228 4.569 4.340 0.002 0.000 0.275 305 R C 1.238 177.617 176.300 0.132 0.000 1.051 305 R CA -0.775 55.382 56.100 0.096 0.000 1.088 305 R CB 0.631 30.945 30.300 0.023 0.000 1.063 305 R HN 0.587 nan 8.270 nan 0.000 0.511 306 L N 2.293 123.576 121.223 0.101 0.000 2.042 306 L HA -0.234 4.107 4.340 0.002 0.000 0.210 306 L C 2.430 179.352 176.870 0.088 0.000 1.076 306 L CA 1.874 56.771 54.840 0.095 0.000 0.749 306 L CB -0.764 41.326 42.059 0.053 0.000 0.893 306 L HN 0.831 nan 8.230 nan 0.000 0.432 307 E N 0.604 120.836 120.200 0.054 0.000 2.265 307 E HA -0.250 4.101 4.350 0.002 0.000 0.196 307 E C 1.276 177.901 176.600 0.042 0.000 0.996 307 E CA 1.233 57.655 56.400 0.036 0.000 0.832 307 E CB -0.142 29.565 29.700 0.011 0.000 0.756 307 E HN 0.577 nan 8.360 nan 0.000 0.491 308 E N 0.422 120.652 120.200 0.050 0.000 2.502 308 E HA -0.029 4.322 4.350 0.002 0.000 0.194 308 E C 1.103 177.869 176.600 0.277 0.000 1.062 308 E CA 1.015 57.430 56.400 0.026 0.000 0.867 308 E CB 0.217 29.768 29.700 -0.248 0.000 0.888 308 E HN 0.424 nan 8.360 nan 0.000 0.510 309 T N -1.211 113.534 114.554 0.318 0.000 3.163 309 T HA 0.161 4.512 4.350 0.002 0.000 0.252 309 T C 0.760 175.631 174.700 0.285 0.000 1.056 309 T CA -0.478 61.887 62.100 0.443 0.000 0.947 309 T CB -0.138 68.952 68.868 0.369 0.000 1.016 309 T HN -0.128 nan 8.240 nan 0.000 0.554 310 I N 3.829 124.496 120.570 0.163 0.000 2.845 310 I HA 0.028 4.199 4.170 0.002 0.000 0.296 310 I C 1.266 177.454 176.117 0.119 0.000 1.216 310 I CA -0.484 60.873 61.300 0.096 0.000 1.438 310 I CB -0.299 37.726 38.000 0.042 0.000 1.342 310 I HN 0.212 nan 8.210 nan 0.000 0.577 311 V N 4.571 124.550 119.914 0.109 0.000 2.763 311 V HA 0.136 4.258 4.120 0.002 0.000 0.306 311 V C 0.365 176.482 176.094 0.039 0.000 1.059 311 V CA -0.479 61.895 62.300 0.123 0.000 1.138 311 V CB 0.063 31.956 31.823 0.117 0.000 0.940 311 V HN 0.745 nan 8.190 nan 0.000 0.489 312 K N 3.626 124.029 120.400 0.006 0.000 2.484 312 K HA 0.332 4.653 4.320 0.002 0.000 0.226 312 K C 0.605 177.250 176.600 0.074 0.000 1.031 312 K CA -0.284 55.962 56.287 -0.067 0.000 1.026 312 K CB 1.368 33.608 32.500 -0.432 0.000 1.412 312 K HN 0.789 nan 8.250 nan 0.000 0.492 313 Q N 1.039 120.883 119.800 0.074 0.000 2.135 313 Q HA -0.150 4.191 4.340 0.002 0.000 0.204 313 Q C 0.506 176.577 176.000 0.117 0.000 0.981 313 Q CA 1.454 57.312 55.803 0.092 0.000 0.856 313 Q CB 0.024 28.801 28.738 0.064 0.000 0.902 313 Q HN 0.257 nan 8.270 nan 0.000 0.425 314 K N -0.082 120.387 120.400 0.115 0.000 2.681 314 K HA 0.167 4.488 4.320 0.002 0.000 0.211 314 K C -0.808 175.919 176.600 0.212 0.000 1.075 314 K CA -0.407 55.960 56.287 0.134 0.000 1.141 314 K CB 0.051 32.605 32.500 0.090 0.000 0.896 314 K HN 0.125 nan 8.250 nan 0.000 0.470 315 F N 2.812 122.802 119.950 0.067 0.000 2.514 315 F HA -0.139 4.389 4.527 0.001 0.000 0.399 315 F C 0.412 176.259 175.800 0.077 0.000 1.011 315 F CA -0.197 57.847 58.000 0.074 0.000 1.109 315 F CB 0.224 39.272 39.000 0.079 0.000 0.980 315 F HN 0.061 nan 8.300 nan 0.000 0.538 316 R N 4.059 124.829 120.500 0.449 0.000 2.390 316 R HA 0.077 4.418 4.340 0.002 0.000 0.291 316 R C 1.319 177.682 176.300 0.104 0.000 1.070 316 R CA -0.134 56.094 56.100 0.214 0.000 1.014 316 R CB 1.050 31.454 30.300 0.175 0.000 1.007 316 R HN 0.637 nan 8.270 nan 0.000 0.466 317 T N 0.935 115.503 114.554 0.023 0.000 2.833 317 T HA -0.140 4.212 4.350 0.002 0.000 0.269 317 T C 1.004 175.731 174.700 0.045 0.000 1.054 317 T CA 1.579 63.664 62.100 -0.026 0.000 1.135 317 T CB -0.149 68.725 68.868 0.010 0.000 0.869 317 T HN 0.696 nan 8.240 nan 0.000 0.466 318 D N 0.972 121.412 120.400 0.067 0.000 2.328 318 D HA -0.002 4.639 4.640 0.002 0.000 0.226 318 D C 1.290 177.645 176.300 0.091 0.000 1.066 318 D CA 0.157 54.198 54.000 0.067 0.000 0.861 318 D CB -0.278 40.539 40.800 0.028 0.000 0.912 318 D HN 0.346 nan 8.370 nan 0.000 0.521 319 E N -0.142 120.144 120.200 0.145 0.000 2.481 319 E HA 0.063 4.414 4.350 0.002 0.000 0.195 319 E C -0.229 176.505 176.600 0.224 0.000 1.047 319 E CA 0.092 56.614 56.400 0.204 0.000 0.867 319 E CB 0.741 30.646 29.700 0.342 0.000 0.858 319 E HN 0.080 nan 8.360 nan 0.000 0.513 320 V N 2.526 122.559 119.914 0.197 0.000 2.357 320 V HA 0.109 4.230 4.120 0.002 0.000 0.284 320 V C 0.021 176.207 176.094 0.153 0.000 1.018 320 V CA -0.695 61.743 62.300 0.231 0.000 0.841 320 V CB 1.509 33.492 31.823 0.267 0.000 0.991 320 V HN 0.029 nan 8.190 nan 0.000 0.437 321 E N 4.749 125.032 120.200 0.139 0.000 2.292 321 E HA 0.108 4.459 4.350 0.002 0.000 0.265 321 E C -0.227 176.369 176.600 -0.007 0.000 1.093 321 E CA -0.092 56.343 56.400 0.057 0.000 0.922 321 E CB 0.771 30.510 29.700 0.065 0.000 1.001 321 E HN 0.398 nan 8.360 nan 0.000 0.444 322 I N 5.407 125.833 120.570 -0.239 0.000 2.293 322 I HA -0.046 4.125 4.170 0.002 0.000 0.299 322 I C 1.406 177.158 176.117 -0.609 0.000 1.153 322 I CA 0.105 60.940 61.300 -0.774 0.000 1.302 322 I CB -0.298 37.271 38.000 -0.718 0.000 1.460 322 I HN 0.203 nan 8.210 nan 0.000 0.552 323 V N 2.581 122.271 119.914 -0.374 0.000 3.621 323 V HA 0.100 4.221 4.120 0.002 0.000 0.285 323 V C 1.086 177.218 176.094 0.062 0.000 1.346 323 V CA -0.012 62.263 62.300 -0.041 0.000 1.104 323 V CB -0.724 31.176 31.823 0.127 0.000 0.913 323 V HN 0.769 nan 8.190 nan 0.000 0.432 324 W N -0.132 121.193 121.300 0.042 0.000 3.127 324 W HA 0.454 5.115 4.660 0.002 0.000 0.344 324 W C 0.935 177.475 176.519 0.034 0.000 1.151 324 W CA -0.451 56.903 57.345 0.015 0.000 1.765 324 W CB -0.924 28.535 29.460 -0.002 0.000 1.085 324 W HN 0.317 nan 8.180 nan 0.000 0.596 325 H N 0.000 118.866 119.070 -0.339 0.000 2.539 325 H HA 0.000 4.557 4.556 0.002 0.000 0.296 325 H CA 0.000 55.905 56.048 -0.238 0.000 1.023 325 H CB 0.000 29.553 29.762 -0.348 0.000 1.292 325 H HN 0.000 nan 8.280 nan 0.000 0.496