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_A 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 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 L N 0.965 122.181 121.223 -0.011 0.000 2.333 2 L HA 1.038 5.377 4.340 -0.002 0.000 0.269 2 L C -0.605 176.236 176.870 -0.048 0.000 1.010 2 L CA -0.787 54.035 54.840 -0.030 0.000 0.818 2 L CB 2.089 44.126 42.059 -0.037 0.000 1.306 2 L HN 0.853 nan 8.230 nan 0.000 0.430 3 A N 2.487 125.271 122.820 -0.062 0.000 2.422 3 A HA 0.744 5.063 4.320 -0.002 0.000 0.302 3 A C -1.528 176.003 177.584 -0.088 0.000 1.041 3 A CA -0.445 51.539 52.037 -0.089 0.000 0.708 3 A CB 1.788 20.726 19.000 -0.103 0.000 1.257 3 A HN 0.616 nan 8.150 nan 0.000 0.414 4 L N 2.039 123.201 121.223 -0.101 0.000 2.317 4 L HA 0.856 5.195 4.340 -0.002 0.000 0.281 4 L C 0.206 177.022 176.870 -0.089 0.000 1.024 4 L CA 0.132 54.915 54.840 -0.096 0.000 0.810 4 L CB 1.766 43.761 42.059 -0.106 0.000 1.240 4 L HN 0.815 nan 8.230 nan 0.000 0.427 5 G N 5.856 114.605 108.800 -0.085 0.000 2.590 5 G HA2 0.633 4.592 3.960 -0.002 0.000 0.310 5 G HA3 0.633 4.592 3.960 -0.002 0.000 0.310 5 G C -1.244 173.614 174.900 -0.070 0.000 1.347 5 G CA -0.523 44.532 45.100 -0.077 0.000 0.963 5 G HN 0.598 nan 8.290 nan 0.000 0.494 6 I N 1.312 121.866 120.570 -0.028 0.000 2.378 6 I HA 0.371 4.540 4.170 -0.002 0.000 0.291 6 I C -0.353 175.762 176.117 -0.004 0.000 0.992 6 I CA -0.828 60.455 61.300 -0.028 0.000 1.154 6 I CB 2.133 40.129 38.000 -0.006 0.000 1.315 6 I HN 0.484 nan 8.210 nan 0.000 0.448 7 E N 4.922 125.095 120.200 -0.044 0.000 2.179 7 E HA 0.710 5.059 4.350 -0.002 0.000 0.275 7 E C -0.082 176.484 176.600 -0.057 0.000 0.945 7 E CA -0.691 55.707 56.400 -0.004 0.000 0.792 7 E CB 1.837 31.541 29.700 0.007 0.000 1.125 7 E HN 0.708 nan 8.360 nan 0.000 0.397 8 G N 2.587 111.373 108.800 -0.023 0.000 5.374 8 G HA2 0.001 3.960 3.960 -0.002 0.000 0.198 8 G HA3 0.001 3.960 3.960 -0.002 0.000 0.198 8 G C 0.492 175.446 174.900 0.091 0.000 0.812 8 G CA 0.055 45.077 45.100 -0.130 0.000 0.614 8 G HN 0.592 nan 8.290 nan 0.000 0.357 9 T N -3.157 111.447 114.554 0.082 0.000 3.023 9 T HA 0.534 4.883 4.350 -0.002 0.000 0.266 9 T C 1.391 176.157 174.700 0.110 0.000 1.093 9 T CA 1.656 63.779 62.100 0.039 0.000 1.129 9 T CB 0.539 69.272 68.868 -0.225 0.000 0.899 9 T HN 0.875 nan 8.240 nan 0.000 0.491 10 A N 0.514 123.457 122.820 0.206 0.000 3.389 10 A HA 0.514 4.833 4.320 -0.002 0.000 0.179 10 A C 1.147 178.963 177.584 0.388 0.000 0.848 10 A CA -0.227 51.994 52.037 0.308 0.000 1.090 10 A CB -0.312 18.877 19.000 0.315 0.000 1.808 10 A HN 0.371 nan 8.150 nan 0.000 0.715 11 H N -0.077 119.111 119.070 0.197 0.000 2.562 11 H HA 0.134 4.689 4.556 -0.002 0.000 0.267 11 H C -0.214 175.254 175.328 0.233 0.000 0.959 11 H CA 0.875 57.019 56.048 0.160 0.000 1.204 11 H CB 0.277 30.085 29.762 0.077 0.000 1.430 11 H HN 0.410 nan 8.280 nan 0.000 0.545 12 T N 2.606 117.386 114.554 0.377 0.000 2.806 12 T HA 0.225 4.574 4.350 -0.002 0.000 0.290 12 T C -0.190 174.643 174.700 0.222 0.000 0.966 12 T CA -0.513 61.784 62.100 0.327 0.000 1.060 12 T CB 1.709 70.766 68.868 0.315 0.000 0.927 12 T HN 0.010 nan 8.240 nan 0.000 0.485 13 L N 3.871 125.217 121.223 0.206 0.000 2.257 13 L HA 0.682 5.021 4.340 -0.002 0.000 0.290 13 L C 0.273 177.134 176.870 -0.016 0.000 1.044 13 L CA 0.096 54.887 54.840 -0.082 0.000 0.810 13 L CB 0.304 42.320 42.059 -0.071 0.000 1.193 13 L HN 0.737 nan 8.230 nan 0.000 0.425 14 G N 6.167 114.906 108.800 -0.101 0.000 2.470 14 G HA2 0.645 4.604 3.960 -0.002 0.000 0.320 14 G HA3 0.645 4.604 3.960 -0.002 0.000 0.320 14 G C -1.102 173.659 174.900 -0.231 0.000 1.245 14 G CA -0.458 44.497 45.100 -0.241 0.000 0.935 14 G HN 0.569 nan 8.290 nan 0.000 0.476 15 I N 1.919 122.319 120.570 -0.283 0.000 2.418 15 I HA 0.514 4.683 4.170 -0.002 0.000 0.287 15 I C 0.497 176.483 176.117 -0.217 0.000 1.008 15 I CA -0.666 60.514 61.300 -0.200 0.000 1.104 15 I CB 2.258 40.173 38.000 -0.140 0.000 1.264 15 I HN 0.573 nan 8.210 nan 0.000 0.438 16 G N 6.784 115.484 108.800 -0.166 0.000 2.481 16 G HA2 0.831 4.790 3.960 -0.002 0.000 0.315 16 G HA3 0.831 4.790 3.960 -0.002 0.000 0.315 16 G C -1.050 173.794 174.900 -0.093 0.000 1.231 16 G CA -0.483 44.537 45.100 -0.133 0.000 0.968 16 G HN 0.466 nan 8.290 nan 0.000 0.482 17 I N 1.247 121.776 120.570 -0.070 0.000 2.447 17 I HA 0.478 4.647 4.170 -0.002 0.000 0.287 17 I C -0.372 175.728 176.117 -0.029 0.000 1.023 17 I CA -1.105 60.162 61.300 -0.055 0.000 1.083 17 I CB 2.119 40.084 38.000 -0.058 0.000 1.245 17 I HN 0.418 nan 8.210 nan 0.000 0.434 18 V N 2.570 122.471 119.914 -0.020 0.000 2.925 18 V HA 0.781 4.899 4.120 -0.002 0.000 0.311 18 V C -0.076 176.020 176.094 0.003 0.000 1.104 18 V CA -0.407 61.898 62.300 0.008 0.000 0.954 18 V CB 1.755 33.606 31.823 0.047 0.000 1.022 18 V HN 0.782 nan 8.190 nan 0.000 0.427 19 S N 1.935 117.641 115.700 0.011 0.000 2.719 19 S HA 0.500 4.969 4.470 -0.002 0.000 0.285 19 S C 0.765 175.380 174.600 0.026 0.000 1.137 19 S CA 0.165 58.368 58.200 0.005 0.000 1.012 19 S CB 1.177 64.378 63.200 0.001 0.000 1.134 19 S HN 0.831 nan 8.310 nan 0.000 0.544 20 E N 0.874 121.080 120.200 0.010 0.000 2.171 20 E HA -0.138 4.211 4.350 -0.002 0.000 0.197 20 E C 0.705 177.330 176.600 0.042 0.000 0.997 20 E CA 1.947 58.366 56.400 0.031 0.000 0.810 20 E CB -0.229 29.469 29.700 -0.003 0.000 0.738 20 E HN 0.881 nan 8.360 nan 0.000 0.467 21 D N -1.678 118.713 120.400 -0.014 0.000 2.510 21 D HA 0.038 4.677 4.640 -0.002 0.000 0.234 21 D C 0.015 176.278 176.300 -0.061 0.000 1.178 21 D CA -0.317 53.634 54.000 -0.082 0.000 0.816 21 D CB 0.108 40.880 40.800 -0.046 0.000 1.143 21 D HN 0.072 nan 8.370 nan 0.000 0.526 22 K N 0.281 120.678 120.400 -0.004 0.000 2.385 22 K HA 0.629 4.948 4.320 -0.002 0.000 0.248 22 K C -1.254 175.379 176.600 0.056 0.000 0.955 22 K CA -1.082 55.237 56.287 0.053 0.000 0.816 22 K CB 2.640 35.175 32.500 0.058 0.000 1.250 22 K HN -0.153 nan 8.250 nan 0.000 0.434 23 V N 4.271 124.246 119.914 0.102 0.000 2.334 23 V HA 0.078 4.197 4.120 -0.002 0.000 0.267 23 V C 0.858 176.981 176.094 0.048 0.000 1.040 23 V CA -0.525 61.821 62.300 0.076 0.000 0.866 23 V CB 0.556 32.446 31.823 0.112 0.000 1.019 23 V HN 0.735 nan 8.190 nan 0.000 0.468 24 L N 4.275 125.511 121.223 0.022 0.000 2.179 24 L HA 0.322 4.661 4.340 -0.002 0.000 0.208 24 L C 1.072 177.944 176.870 0.003 0.000 1.096 24 L CA 1.565 56.411 54.840 0.010 0.000 0.779 24 L CB -0.206 41.850 42.059 -0.004 0.000 0.922 24 L HN 0.784 nan 8.230 nan 0.000 0.443 25 A N -1.161 121.654 122.820 -0.008 0.000 2.566 25 A HA 0.687 5.006 4.320 -0.002 0.000 0.297 25 A C -1.199 176.359 177.584 -0.044 0.000 1.059 25 A CA -0.481 51.544 52.037 -0.020 0.000 0.691 25 A CB 1.031 20.010 19.000 -0.036 0.000 1.282 25 A HN -0.044 nan 8.150 nan 0.000 0.401 26 N N 0.665 119.338 118.700 -0.046 0.000 2.621 26 N HA 0.485 5.224 4.740 -0.002 0.000 0.271 26 N C -1.159 174.231 175.510 -0.201 0.000 1.181 26 N CA -0.020 52.951 53.050 -0.131 0.000 0.805 26 N CB 1.621 40.098 38.487 -0.017 0.000 1.351 26 N HN 1.056 nan 8.380 nan 0.000 0.539 27 V N -0.251 119.436 119.914 -0.379 0.000 2.919 27 V HA 0.825 4.944 4.120 -0.002 0.000 0.316 27 V C -0.615 175.142 176.094 -0.561 0.000 1.077 27 V CA -0.642 61.499 62.300 -0.264 0.000 0.977 27 V CB 1.547 33.319 31.823 -0.085 0.000 1.039 27 V HN 0.219 nan 8.190 nan 0.000 0.441 28 F N 0.240 120.215 119.950 0.041 0.000 2.601 28 F HA 0.759 5.285 4.527 -0.002 0.000 0.309 28 F C -0.366 175.494 175.800 0.100 0.000 1.089 28 F CA -0.450 57.590 58.000 0.066 0.000 0.940 28 F CB 2.311 41.352 39.000 0.067 0.000 1.273 28 F HN 0.681 nan 8.300 nan 0.000 0.450 29 D N 0.892 121.499 120.400 0.346 0.000 2.977 29 D HA 0.346 4.985 4.640 -0.002 0.000 0.220 29 D C -1.665 174.891 176.300 0.426 0.000 1.267 29 D CA -0.204 54.008 54.000 0.353 0.000 0.884 29 D CB 2.584 43.566 40.800 0.303 0.000 1.667 29 D HN 0.544 nan 8.370 nan 0.000 0.536 30 T N 2.131 116.846 114.554 0.268 0.000 2.863 30 T HA 0.356 4.705 4.350 -0.002 0.000 0.285 30 T C 0.098 174.697 174.700 -0.169 0.000 1.009 30 T CA -0.666 61.483 62.100 0.082 0.000 0.989 30 T CB 1.748 70.703 68.868 0.145 0.000 1.004 30 T HN 0.270 nan 8.240 nan 0.000 0.455 31 L N 3.407 124.350 121.223 -0.466 0.000 2.462 31 L HA 0.281 4.620 4.340 -0.002 0.000 0.272 31 L C 0.367 177.211 176.870 -0.043 0.000 1.166 31 L CA 0.497 55.122 54.840 -0.358 0.000 0.880 31 L CB 0.172 42.024 42.059 -0.346 0.000 1.142 31 L HN 0.715 nan 8.230 nan 0.000 0.473 32 T N 3.099 117.641 114.554 -0.019 0.000 2.884 32 T HA 0.409 4.758 4.350 -0.002 0.000 0.298 32 T C 0.085 174.767 174.700 -0.030 0.000 0.998 32 T CA -0.076 62.023 62.100 -0.001 0.000 1.124 32 T CB 0.275 69.146 68.868 0.004 0.000 0.931 32 T HN 0.767 nan 8.240 nan 0.000 0.531 33 T N 0.784 115.280 114.554 -0.097 0.000 2.930 33 T HA 0.360 4.709 4.350 -0.002 0.000 0.313 33 T C 0.777 175.291 174.700 -0.309 0.000 1.019 33 T CA -0.948 61.062 62.100 -0.150 0.000 1.004 33 T CB 1.407 70.235 68.868 -0.067 0.000 0.987 33 T HN 0.339 nan 8.240 nan 0.000 0.456 34 E N 2.469 122.552 120.200 -0.196 0.000 2.005 34 E HA -0.129 4.220 4.350 -0.002 0.000 0.198 34 E C 1.572 178.045 176.600 -0.213 0.000 1.010 34 E CA 1.366 57.661 56.400 -0.175 0.000 0.825 34 E CB -0.085 29.556 29.700 -0.098 0.000 0.769 34 E HN 0.546 nan 8.360 nan 0.000 0.456 35 K N -0.194 120.124 120.400 -0.137 0.000 2.280 35 K HA -0.006 4.313 4.320 -0.002 0.000 0.202 35 K C 0.756 177.277 176.600 -0.131 0.000 1.047 35 K CA 0.780 57.016 56.287 -0.085 0.000 0.942 35 K CB -0.337 32.155 32.500 -0.014 0.000 0.739 35 K HN 0.387 nan 8.250 nan 0.000 0.457 36 G N -1.505 107.140 108.800 -0.259 0.000 2.757 36 G HA2 0.256 4.215 3.960 -0.002 0.000 0.638 36 G HA3 0.256 4.215 3.960 -0.002 0.000 0.638 36 G C 0.200 175.064 174.900 -0.061 0.000 1.344 36 G CA -0.472 44.426 45.100 -0.335 0.000 0.855 36 G HN 0.810 nan 8.290 nan 0.000 0.537 37 G N -1.625 107.118 108.800 -0.095 0.000 2.685 37 G HA2 0.298 4.257 3.960 -0.002 0.000 0.387 37 G HA3 0.298 4.257 3.960 -0.002 0.000 0.387 37 G C -0.318 174.338 174.900 -0.405 0.000 1.324 37 G CA -0.141 44.849 45.100 -0.184 0.000 0.878 37 G HN 1.716 nan 8.290 nan 0.000 0.527 38 I N 1.593 121.923 120.570 -0.400 0.000 2.342 38 I HA 0.386 4.555 4.170 -0.002 0.000 0.291 38 I C 0.203 176.054 176.117 -0.443 0.000 1.010 38 I CA -0.142 61.033 61.300 -0.208 0.000 1.308 38 I CB 0.710 38.686 38.000 -0.039 0.000 1.400 38 I HN 0.558 nan 8.210 nan 0.000 0.488 39 H N 6.646 125.820 119.070 0.173 0.000 2.607 39 H HA 0.252 4.807 4.556 -0.002 0.000 0.248 39 H C -1.946 173.332 175.328 -0.084 0.000 1.355 39 H CA -1.261 54.797 56.048 0.018 0.000 1.524 39 H CB 0.866 30.631 29.762 0.004 0.000 1.563 39 H HN 0.321 nan 8.280 nan 0.000 0.509 40 P HA -0.262 nan 4.420 nan 0.000 0.216 40 P C 1.748 179.025 177.300 -0.039 0.000 1.153 40 P CA 1.357 64.448 63.100 -0.014 0.000 0.858 40 P CB 0.537 32.248 31.700 0.018 0.000 0.789 41 K N -0.114 120.279 120.400 -0.012 0.000 2.025 41 K HA -0.163 4.156 4.320 -0.002 0.000 0.207 41 K C 1.873 178.440 176.600 -0.054 0.000 1.049 41 K CA 1.524 57.797 56.287 -0.024 0.000 0.933 41 K CB -0.164 32.332 32.500 -0.007 0.000 0.714 41 K HN 0.015 nan 8.250 nan 0.000 0.438 42 E N 0.304 120.470 120.200 -0.057 0.000 2.150 42 E HA -0.111 4.238 4.350 -0.002 0.000 0.193 42 E C 1.699 178.221 176.600 -0.130 0.000 0.985 42 E CA 1.073 57.428 56.400 -0.076 0.000 0.814 42 E CB -0.113 29.541 29.700 -0.076 0.000 0.752 42 E HN 0.373 nan 8.360 nan 0.000 0.466 43 A N 1.122 123.801 122.820 -0.234 0.000 1.873 43 A HA -0.063 4.256 4.320 -0.002 0.000 0.215 43 A C 2.377 179.647 177.584 -0.523 0.000 1.186 43 A CA 1.693 53.468 52.037 -0.436 0.000 0.616 43 A CB -0.827 17.868 19.000 -0.508 0.000 0.823 43 A HN 0.296 nan 8.150 nan 0.000 0.442 44 A N -0.272 122.388 122.820 -0.266 0.000 1.933 44 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 44 A C 1.911 179.445 177.584 -0.082 0.000 1.175 44 A CA 1.661 53.617 52.037 -0.135 0.000 0.628 44 A CB -0.474 18.498 19.000 -0.046 0.000 0.814 44 A HN 0.648 nan 8.150 nan 0.000 0.444 45 E N -1.398 118.758 120.200 -0.074 0.000 2.072 45 E HA -0.189 4.160 4.350 -0.002 0.000 0.191 45 E C 2.026 178.617 176.600 -0.016 0.000 0.985 45 E CA 0.912 57.292 56.400 -0.033 0.000 0.801 45 E CB -0.361 29.325 29.700 -0.024 0.000 0.750 45 E HN 0.827 nan 8.360 nan 0.000 0.452 46 H N 0.668 119.661 119.070 -0.129 0.000 2.319 46 H HA -0.170 4.385 4.556 -0.002 0.000 0.299 46 H C 1.882 177.240 175.328 0.049 0.000 1.092 46 H CA 1.788 57.795 56.048 -0.067 0.000 1.302 46 H CB 0.134 29.828 29.762 -0.114 0.000 1.373 46 H HN 0.261 nan 8.280 nan 0.000 0.497 47 H N 0.182 119.237 119.070 -0.026 0.000 2.389 47 H HA 0.011 4.565 4.556 -0.002 0.000 0.299 47 H C 2.477 177.748 175.328 -0.095 0.000 1.081 47 H CA 1.079 57.084 56.048 -0.071 0.000 1.345 47 H CB -0.753 29.030 29.762 0.035 0.000 1.393 47 H HN 0.509 nan 8.280 nan 0.000 0.520 48 A N 1.282 124.132 122.820 0.049 0.000 1.877 48 A HA -0.179 4.140 4.320 -0.002 0.000 0.216 48 A C 2.477 180.045 177.584 -0.027 0.000 1.186 48 A CA 1.562 53.603 52.037 0.006 0.000 0.620 48 A CB -0.435 18.566 19.000 0.000 0.000 0.822 48 A HN 0.240 nan 8.150 nan 0.000 0.443 49 R N -0.872 119.597 120.500 -0.052 0.000 2.148 49 R HA 0.006 4.344 4.340 -0.002 0.000 0.227 49 R C 1.346 177.597 176.300 -0.082 0.000 1.103 49 R CA 0.870 56.934 56.100 -0.059 0.000 0.983 49 R CB -0.144 30.125 30.300 -0.053 0.000 0.874 49 R HN 0.426 nan 8.270 nan 0.000 0.451 50 L N 0.031 121.170 121.223 -0.140 0.000 2.554 50 L HA 0.012 4.350 4.340 -0.002 0.000 0.225 50 L C 1.970 178.791 176.870 -0.082 0.000 1.104 50 L CA 0.342 55.098 54.840 -0.140 0.000 0.866 50 L CB -0.393 41.495 42.059 -0.285 0.000 1.047 50 L HN 0.165 nan 8.230 nan 0.000 0.468 51 M N 0.589 120.152 119.600 -0.062 0.000 2.082 51 M HA -0.262 4.217 4.480 -0.002 0.000 0.258 51 M C 2.208 178.484 176.300 -0.040 0.000 1.071 51 M CA 2.039 57.311 55.300 -0.046 0.000 1.103 51 M CB -0.356 32.224 32.600 -0.032 0.000 1.307 51 M HN -0.034 nan 8.290 nan 0.000 0.409 52 K N -0.947 119.435 120.400 -0.030 0.000 2.002 52 K HA -0.120 4.199 4.320 -0.002 0.000 0.209 52 K C -0.593 175.995 176.600 -0.021 0.000 1.048 52 K CA 1.804 58.079 56.287 -0.021 0.000 0.930 52 K CB -1.369 31.123 32.500 -0.013 0.000 0.714 52 K HN 0.285 nan 8.250 nan 0.000 0.438 53 P HA -0.190 nan 4.420 nan 0.000 0.214 53 P C 1.402 178.692 177.300 -0.016 0.000 1.163 53 P CA 1.245 64.337 63.100 -0.014 0.000 0.889 53 P CB 0.042 31.736 31.700 -0.011 0.000 0.790 54 L N -1.701 119.508 121.223 -0.024 0.000 2.093 54 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 54 L C 2.348 179.191 176.870 -0.044 0.000 1.085 54 L CA 0.997 55.819 54.840 -0.029 0.000 0.755 54 L CB -0.768 41.269 42.059 -0.037 0.000 0.904 54 L HN 0.011 nan 8.230 nan 0.000 0.435 55 L N -0.159 121.036 121.223 -0.047 0.000 2.083 55 L HA -0.193 4.146 4.340 -0.002 0.000 0.209 55 L C 2.645 179.486 176.870 -0.048 0.000 1.083 55 L CA 1.670 56.477 54.840 -0.055 0.000 0.752 55 L CB -0.490 41.538 42.059 -0.052 0.000 0.899 55 L HN 0.079 nan 8.230 nan 0.000 0.433 56 R N -0.584 119.896 120.500 -0.033 0.000 2.075 56 R HA -0.176 4.163 4.340 -0.002 0.000 0.232 56 R C 2.366 178.652 176.300 -0.023 0.000 1.126 56 R CA 1.581 57.666 56.100 -0.025 0.000 0.963 56 R CB -0.263 30.029 30.300 -0.013 0.000 0.858 56 R HN 0.354 nan 8.270 nan 0.000 0.435 57 K N 0.445 120.834 120.400 -0.019 0.000 2.057 57 K HA -0.119 4.200 4.320 -0.002 0.000 0.207 57 K C 2.009 178.596 176.600 -0.021 0.000 1.049 57 K CA 1.361 57.641 56.287 -0.012 0.000 0.931 57 K CB -0.075 32.425 32.500 -0.001 0.000 0.714 57 K HN 0.130 nan 8.250 nan 0.000 0.440 58 A N 1.493 124.290 122.820 -0.039 0.000 1.851 58 A HA -0.165 4.154 4.320 -0.002 0.000 0.216 58 A C 2.132 179.688 177.584 -0.046 0.000 1.195 58 A CA 1.575 53.581 52.037 -0.051 0.000 0.622 58 A CB -0.847 18.109 19.000 -0.075 0.000 0.831 58 A HN 0.333 nan 8.150 nan 0.000 0.444 59 L N -0.547 120.644 121.223 -0.053 0.000 2.127 59 L HA -0.188 4.151 4.340 -0.002 0.000 0.211 59 L C 2.867 179.715 176.870 -0.037 0.000 1.089 59 L CA 1.394 56.201 54.840 -0.055 0.000 0.757 59 L CB -0.396 41.623 42.059 -0.067 0.000 0.899 59 L HN 0.479 nan 8.230 nan 0.000 0.434 60 S N -0.300 115.384 115.700 -0.027 0.000 2.338 60 S HA -0.197 4.272 4.470 -0.002 0.000 0.218 60 S C 1.916 176.510 174.600 -0.010 0.000 1.032 60 S CA 1.416 59.607 58.200 -0.015 0.000 0.999 60 S CB -0.032 63.163 63.200 -0.009 0.000 0.905 60 S HN 0.417 nan 8.310 nan 0.000 0.439 61 E N 0.449 120.644 120.200 -0.008 0.000 2.110 61 E HA -0.073 4.276 4.350 -0.002 0.000 0.193 61 E C 2.124 178.721 176.600 -0.005 0.000 0.988 61 E CA 1.001 57.400 56.400 -0.001 0.000 0.804 61 E CB -0.238 29.465 29.700 0.006 0.000 0.745 61 E HN 0.563 nan 8.360 nan 0.000 0.458 62 A N 0.263 123.074 122.820 -0.015 0.000 2.067 62 A HA 0.056 4.374 4.320 -0.002 0.000 0.219 62 A C 1.737 179.311 177.584 -0.016 0.000 1.158 62 A CA 0.988 53.015 52.037 -0.017 0.000 0.661 62 A CB -0.684 18.298 19.000 -0.031 0.000 0.801 62 A HN 0.353 nan 8.150 nan 0.000 0.452 63 G N -0.895 107.895 108.800 -0.016 0.000 2.314 63 G HA2 0.016 3.975 3.960 -0.002 0.000 0.292 63 G HA3 0.016 3.975 3.960 -0.002 0.000 0.292 63 G C 0.159 175.047 174.900 -0.020 0.000 1.059 63 G CA 0.918 46.009 45.100 -0.015 0.000 0.982 63 G HN 1.908 nan 8.290 nan 0.000 0.505 64 V N -3.653 116.242 119.914 -0.031 0.000 3.182 64 V HA 1.002 5.121 4.120 -0.002 0.000 0.308 64 V C 0.096 176.155 176.094 -0.057 0.000 1.240 64 V CA -0.050 62.226 62.300 -0.040 0.000 1.063 64 V CB 1.835 33.630 31.823 -0.045 0.000 1.076 64 V HN 1.626 nan 8.190 nan 0.000 0.446 65 S N -0.106 115.553 115.700 -0.069 0.000 2.638 65 S HA 0.644 5.113 4.470 -0.002 0.000 0.302 65 S C 0.540 175.039 174.600 -0.167 0.000 1.096 65 S CA -0.680 57.461 58.200 -0.099 0.000 0.953 65 S CB 1.616 64.779 63.200 -0.063 0.000 1.107 65 S HN 0.900 nan 8.310 nan 0.000 0.503 66 L N 0.777 121.821 121.223 -0.298 0.000 2.261 66 L HA -0.106 4.233 4.340 -0.002 0.000 0.216 66 L C 2.194 178.844 176.870 -0.366 0.000 1.114 66 L CA 1.294 55.836 54.840 -0.496 0.000 0.777 66 L CB -0.407 40.989 42.059 -1.106 0.000 0.910 66 L HN 0.801 nan 8.230 nan 0.000 0.440 67 D N -0.143 120.140 120.400 -0.195 0.000 2.178 67 D HA -0.168 4.471 4.640 -0.002 0.000 0.202 67 D C 1.274 177.547 176.300 -0.046 0.000 0.974 67 D CA 1.053 55.027 54.000 -0.045 0.000 0.841 67 D CB 0.140 40.955 40.800 0.026 0.000 0.953 67 D HN 0.416 nan 8.370 nan 0.000 0.478 68 D N 0.339 120.699 120.400 -0.066 0.000 2.317 68 D HA -0.032 4.607 4.640 -0.002 0.000 0.211 68 D C 0.962 177.228 176.300 -0.057 0.000 0.966 68 D CA 0.136 54.108 54.000 -0.048 0.000 0.876 68 D CB 0.649 41.422 40.800 -0.044 0.000 0.927 68 D HN 0.218 nan 8.370 nan 0.000 0.519 69 I N 2.029 122.545 120.570 -0.089 0.000 2.556 69 I HA -0.048 4.121 4.170 -0.002 0.000 0.284 69 I C 1.259 177.330 176.117 -0.078 0.000 1.114 69 I CA 0.335 61.578 61.300 -0.094 0.000 1.418 69 I CB 0.794 38.712 38.000 -0.136 0.000 1.394 69 I HN -0.146 nan 8.210 nan 0.000 0.552 70 D N 4.132 124.490 120.400 -0.070 0.000 2.327 70 D HA 0.080 4.719 4.640 -0.002 0.000 0.205 70 D C 0.349 176.523 176.300 -0.210 0.000 0.989 70 D CA 0.870 54.831 54.000 -0.064 0.000 0.873 70 D CB 1.392 42.213 40.800 0.035 0.000 0.955 70 D HN 0.273 nan 8.370 nan 0.000 0.515 71 V N 0.867 120.642 119.914 -0.233 0.000 3.077 71 V HA 0.339 4.458 4.120 -0.002 0.000 0.299 71 V C -1.805 174.159 176.094 -0.217 0.000 1.276 71 V CA -0.751 61.337 62.300 -0.352 0.000 0.993 71 V CB 2.700 34.194 31.823 -0.547 0.000 1.076 71 V HN -0.150 nan 8.190 nan 0.000 0.434 72 I N 5.410 125.865 120.570 -0.192 0.000 2.355 72 I HA 0.758 4.926 4.170 -0.002 0.000 0.288 72 I C 0.272 176.339 176.117 -0.083 0.000 0.999 72 I CA -0.360 60.872 61.300 -0.113 0.000 1.163 72 I CB 1.706 39.661 38.000 -0.075 0.000 1.316 72 I HN 0.760 nan 8.210 nan 0.000 0.454 73 A N 7.270 130.043 122.820 -0.078 0.000 2.330 73 A HA 0.896 5.215 4.320 -0.002 0.000 0.327 73 A C -0.878 176.720 177.584 0.024 0.000 1.155 73 A CA -0.382 51.593 52.037 -0.103 0.000 0.803 73 A CB 0.810 19.705 19.000 -0.176 0.000 1.208 73 A HN 0.660 nan 8.150 nan 0.000 0.477 74 F N 0.519 120.378 119.950 -0.150 0.000 2.599 74 F HA 0.687 5.213 4.527 -0.001 0.000 0.311 74 F C 0.173 175.944 175.800 -0.050 0.000 1.076 74 F CA -0.718 57.225 58.000 -0.094 0.000 0.937 74 F CB 1.457 40.410 39.000 -0.080 0.000 1.282 74 F HN 0.477 nan 8.300 nan 0.000 0.460 75 S N 1.484 117.202 115.700 0.030 0.000 2.429 75 S HA 0.097 4.565 4.470 -0.002 0.000 0.292 75 S C 0.451 175.094 174.600 0.072 0.000 1.183 75 S CA -0.339 57.868 58.200 0.013 0.000 1.088 75 S CB 1.098 64.372 63.200 0.124 0.000 1.018 75 S HN 0.945 nan 8.310 nan 0.000 0.511 76 Q N 2.957 122.690 119.800 -0.113 0.000 2.354 76 Q HA 0.313 4.652 4.340 -0.002 0.000 0.203 76 Q C 0.751 176.884 176.000 0.222 0.000 0.933 76 Q CA 0.664 56.484 55.803 0.028 0.000 0.901 76 Q CB 0.114 28.744 28.738 -0.181 0.000 1.007 76 Q HN 1.027 nan 8.270 nan 0.000 0.495 77 G N 0.394 109.394 108.800 0.333 0.000 2.321 77 G HA2 0.182 4.141 3.960 -0.002 0.000 0.298 77 G HA3 0.182 4.141 3.960 -0.002 0.000 0.298 77 G C -3.280 171.850 174.900 0.383 0.000 1.385 77 G CA -0.947 44.373 45.100 0.367 0.000 0.856 77 G HN -0.085 nan 8.290 nan 0.000 0.584 78 P HA 0.732 nan 4.420 nan 0.000 0.283 78 P C 0.371 177.734 177.300 0.105 0.000 1.271 78 P CA 0.312 63.545 63.100 0.221 0.000 0.841 78 P CB 2.286 34.114 31.700 0.213 0.000 1.122 79 G N -0.162 108.695 108.800 0.095 0.000 2.336 79 G HA2 0.269 4.228 3.960 -0.002 0.000 0.286 79 G HA3 0.269 4.228 3.960 -0.002 0.000 0.286 79 G C -1.667 173.281 174.900 0.080 0.000 1.269 79 G CA -0.845 44.291 45.100 0.060 0.000 0.873 79 G HN 0.418 nan 8.290 nan 0.000 0.494 80 L N 2.227 123.500 121.223 0.083 0.000 2.278 80 L HA 0.410 4.749 4.340 -0.002 0.000 0.287 80 L C 2.047 178.962 176.870 0.075 0.000 1.072 80 L CA -0.007 54.878 54.840 0.075 0.000 0.819 80 L CB 0.683 42.782 42.059 0.067 0.000 1.176 80 L HN 0.937 nan 8.230 nan 0.000 0.435 81 G N 4.954 113.793 108.800 0.065 0.000 2.766 81 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.222 81 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.222 81 G C -0.733 174.202 174.900 0.058 0.000 1.225 81 G CA 1.082 46.218 45.100 0.060 0.000 0.784 81 G HN 0.566 nan 8.290 nan 0.000 0.631 82 P HA -0.004 nan 4.420 nan 0.000 0.218 82 P C 2.060 179.390 177.300 0.050 0.000 1.148 82 P CA 2.059 65.178 63.100 0.032 0.000 0.822 82 P CB -0.188 31.519 31.700 0.011 0.000 0.784 83 A N -0.770 122.093 122.820 0.072 0.000 1.929 83 A HA -0.101 4.218 4.320 -0.002 0.000 0.216 83 A C 2.186 179.888 177.584 0.198 0.000 1.176 83 A CA 1.088 53.227 52.037 0.169 0.000 0.628 83 A CB -1.541 17.581 19.000 0.202 0.000 0.816 83 A HN 0.092 nan 8.150 nan 0.000 0.444 84 L N -1.021 120.289 121.223 0.145 0.000 2.042 84 L HA -0.209 4.130 4.340 -0.002 0.000 0.210 84 L C 2.862 179.796 176.870 0.108 0.000 1.076 84 L CA 1.570 56.498 54.840 0.146 0.000 0.749 84 L CB -0.487 41.657 42.059 0.142 0.000 0.893 84 L HN 0.362 nan 8.230 nan 0.000 0.432 85 R N -0.540 120.004 120.500 0.074 0.000 2.096 85 R HA -0.136 4.203 4.340 -0.002 0.000 0.235 85 R C 2.228 178.532 176.300 0.008 0.000 1.127 85 R CA 1.294 57.413 56.100 0.032 0.000 0.968 85 R CB -0.304 30.012 30.300 0.027 0.000 0.861 85 R HN 0.204 nan 8.270 nan 0.000 0.440 86 V N 0.086 120.023 119.914 0.040 0.000 2.358 86 V HA -0.200 3.919 4.120 -0.002 0.000 0.246 86 V C 2.284 178.379 176.094 0.003 0.000 1.047 86 V CA 1.423 63.743 62.300 0.033 0.000 1.035 86 V CB -0.248 31.627 31.823 0.088 0.000 0.658 86 V HN 0.135 nan 8.190 nan 0.000 0.452 87 V N 0.263 120.192 119.914 0.025 0.000 2.295 87 V HA -0.264 3.855 4.120 -0.002 0.000 0.246 87 V C 2.670 178.657 176.094 -0.177 0.000 1.049 87 V CA 2.198 64.486 62.300 -0.019 0.000 1.024 87 V CB -0.901 30.962 31.823 0.068 0.000 0.648 87 V HN 0.567 nan 8.190 nan 0.000 0.447 88 A N -0.754 121.912 122.820 -0.257 0.000 1.929 88 A HA -0.167 4.152 4.320 -0.002 0.000 0.216 88 A C 2.370 179.710 177.584 -0.406 0.000 1.176 88 A CA 2.185 53.846 52.037 -0.627 0.000 0.628 88 A CB -0.807 17.930 19.000 -0.439 0.000 0.816 88 A HN 0.512 nan 8.150 nan 0.000 0.444 89 T N 0.556 114.987 114.554 -0.206 0.000 2.674 89 T HA -0.049 4.300 4.350 -0.002 0.000 0.265 89 T C 2.272 176.892 174.700 -0.135 0.000 1.039 89 T CA 1.679 63.695 62.100 -0.139 0.000 1.150 89 T CB -0.567 68.255 68.868 -0.077 0.000 0.864 89 T HN 0.588 nan 8.240 nan 0.000 0.427 90 A N 1.489 124.238 122.820 -0.118 0.000 1.948 90 A HA 0.031 4.349 4.320 -0.002 0.000 0.220 90 A C 2.593 180.109 177.584 -0.113 0.000 1.177 90 A CA 2.055 54.037 52.037 -0.091 0.000 0.636 90 A CB -1.057 17.902 19.000 -0.068 0.000 0.815 90 A HN 0.539 nan 8.150 nan 0.000 0.449 91 A N -0.801 121.900 122.820 -0.199 0.000 1.930 91 A HA -0.036 4.283 4.320 -0.002 0.000 0.215 91 A C 2.234 179.713 177.584 -0.174 0.000 1.176 91 A CA 1.189 53.104 52.037 -0.203 0.000 0.632 91 A CB -0.351 18.446 19.000 -0.339 0.000 0.819 91 A HN 0.531 nan 8.150 nan 0.000 0.445 92 R N -0.441 119.931 120.500 -0.213 0.000 2.075 92 R HA -0.034 4.305 4.340 -0.002 0.000 0.232 92 R C 2.514 178.772 176.300 -0.070 0.000 1.126 92 R CA 1.101 57.122 56.100 -0.131 0.000 0.963 92 R CB -0.438 29.781 30.300 -0.135 0.000 0.858 92 R HN 0.492 nan 8.270 nan 0.000 0.435 93 A N 1.436 124.217 122.820 -0.066 0.000 1.883 93 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 93 A C 2.186 179.772 177.584 0.003 0.000 1.186 93 A CA 1.335 53.351 52.037 -0.035 0.000 0.624 93 A CB -0.661 18.319 19.000 -0.033 0.000 0.822 93 A HN 0.186 nan 8.150 nan 0.000 0.444 94 L N -0.868 120.371 121.223 0.027 0.000 2.046 94 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 94 L C 3.128 180.074 176.870 0.128 0.000 1.077 94 L CA 1.090 56.005 54.840 0.124 0.000 0.747 94 L CB -0.612 41.480 42.059 0.056 0.000 0.896 94 L HN 0.454 nan 8.230 nan 0.000 0.432 95 A N 0.089 122.929 122.820 0.034 0.000 1.883 95 A HA -0.180 4.139 4.320 -0.002 0.000 0.217 95 A C 2.278 179.875 177.584 0.022 0.000 1.186 95 A CA 2.266 54.314 52.037 0.019 0.000 0.624 95 A CB -0.920 18.074 19.000 -0.011 0.000 0.822 95 A HN 0.297 nan 8.150 nan 0.000 0.444 96 V N -1.278 118.636 119.914 -0.000 0.000 2.323 96 V HA -0.170 3.949 4.120 -0.002 0.000 0.244 96 V C 2.326 178.386 176.094 -0.056 0.000 1.041 96 V CA 2.125 64.411 62.300 -0.023 0.000 1.025 96 V CB -1.038 30.765 31.823 -0.034 0.000 0.656 96 V HN 0.554 nan 8.190 nan 0.000 0.451 97 K N -0.359 119.989 120.400 -0.087 0.000 2.097 97 K HA -0.146 4.173 4.320 -0.002 0.000 0.206 97 K C 1.596 177.934 176.600 -0.437 0.000 1.049 97 K CA 1.914 58.038 56.287 -0.272 0.000 0.933 97 K CB -0.136 32.166 32.500 -0.329 0.000 0.717 97 K HN 0.638 nan 8.250 nan 0.000 0.442 98 Y N 0.129 120.409 120.300 -0.034 0.000 2.584 98 Y HA 0.303 4.852 4.550 -0.002 0.000 0.254 98 Y C -0.382 175.499 175.900 -0.032 0.000 1.177 98 Y CA -0.483 57.597 58.100 -0.032 0.000 1.216 98 Y CB 0.574 39.012 38.460 -0.037 0.000 1.172 98 Y HN -0.059 nan 8.280 nan 0.000 0.529 99 R N 0.741 121.275 120.500 0.057 0.000 3.251 99 R HA -0.175 4.164 4.340 -0.002 0.000 0.249 99 R C -0.983 175.336 176.300 0.031 0.000 0.949 99 R CA 0.410 56.528 56.100 0.030 0.000 0.645 99 R CB -1.321 28.990 30.300 0.018 0.000 1.065 99 R HN 0.023 nan 8.270 nan 0.000 0.452 100 K N 0.843 121.257 120.400 0.024 0.000 2.207 100 K HA 0.446 4.765 4.320 -0.002 0.000 0.255 100 K C -1.992 174.567 176.600 -0.068 0.000 0.941 100 K CA -2.310 53.958 56.287 -0.031 0.000 0.825 100 K CB 1.180 33.655 32.500 -0.041 0.000 1.119 100 K HN -0.081 nan 8.250 nan 0.000 0.430 101 P HA 0.295 nan 4.420 nan 0.000 0.272 101 P C -0.445 176.748 177.300 -0.179 0.000 1.240 101 P CA -0.416 62.590 63.100 -0.157 0.000 0.791 101 P CB 0.963 32.489 31.700 -0.291 0.000 0.978 102 I N 0.462 120.976 120.570 -0.093 0.000 2.686 102 I HA 0.419 4.588 4.170 -0.002 0.000 0.295 102 I C -1.064 174.968 176.117 -0.141 0.000 1.114 102 I CA -1.123 60.132 61.300 -0.074 0.000 1.038 102 I CB 2.177 40.192 38.000 0.024 0.000 1.238 102 I HN 0.175 nan 8.210 nan 0.000 0.420 103 V N 3.371 123.095 119.914 -0.317 0.000 2.656 103 V HA 0.890 5.009 4.120 -0.002 0.000 0.307 103 V C -0.049 175.461 176.094 -0.973 0.000 1.051 103 V CA -0.389 61.435 62.300 -0.792 0.000 0.893 103 V CB 1.302 32.836 31.823 -0.481 0.000 0.999 103 V HN 0.829 nan 8.190 nan 0.000 0.426 104 G N 2.769 110.531 108.800 -1.730 0.000 2.325 104 G HA2 0.578 4.536 3.960 -0.002 0.000 0.298 104 G HA3 0.578 4.536 3.960 -0.002 0.000 0.298 104 G C -0.778 173.742 174.900 -0.633 0.000 1.134 104 G CA -0.520 43.830 45.100 -1.250 0.000 0.876 104 G HN 0.987 nan 8.290 nan 0.000 0.452 105 V N 3.427 123.017 119.914 -0.540 0.000 2.513 105 V HA 0.281 4.399 4.120 -0.002 0.000 0.299 105 V C 0.146 176.209 176.094 -0.052 0.000 1.035 105 V CA -1.333 60.828 62.300 -0.230 0.000 0.889 105 V CB 1.782 33.450 31.823 -0.259 0.000 0.988 105 V HN 0.790 nan 8.190 nan 0.000 0.440 106 N N 2.195 120.855 118.700 -0.067 0.000 2.442 106 N HA 0.016 4.755 4.740 -0.002 0.000 0.265 106 N C 1.041 176.477 175.510 -0.123 0.000 1.138 106 N CA 0.181 53.085 53.050 -0.243 0.000 0.956 106 N CB 0.735 38.814 38.487 -0.680 0.000 1.067 106 N HN 0.878 nan 8.380 nan 0.000 0.474 107 H N 3.481 122.485 119.070 -0.110 0.000 2.352 107 H HA -0.111 4.444 4.556 -0.001 0.000 0.299 107 H C 1.580 176.823 175.328 -0.142 0.000 1.097 107 H CA 2.376 58.371 56.048 -0.088 0.000 1.311 107 H CB 0.141 29.924 29.762 0.034 0.000 1.377 107 H HN 0.652 nan 8.280 nan 0.000 0.504 108 C N 0.040 119.270 119.300 -0.116 0.000 2.489 108 C HA -0.024 4.435 4.460 -0.002 0.000 0.279 108 C C 2.866 177.644 174.990 -0.355 0.000 1.266 108 C CA 0.754 59.612 59.018 -0.267 0.000 1.707 108 C CB -0.979 26.747 27.740 -0.023 0.000 2.059 108 C HN 0.612 nan 8.230 nan 0.000 0.481 109 I N 1.937 122.316 120.570 -0.319 0.000 2.145 109 I HA -0.310 3.859 4.170 -0.002 0.000 0.244 109 I C 2.823 178.775 176.117 -0.275 0.000 1.075 109 I CA 1.875 62.940 61.300 -0.391 0.000 1.332 109 I CB -0.669 37.222 38.000 -0.182 0.000 1.033 109 I HN 0.328 nan 8.210 nan 0.000 0.410 110 A N -0.022 122.659 122.820 -0.231 0.000 1.892 110 A HA -0.288 4.031 4.320 -0.002 0.000 0.218 110 A C 2.234 179.669 177.584 -0.248 0.000 1.188 110 A CA 1.795 53.708 52.037 -0.207 0.000 0.631 110 A CB -1.044 17.794 19.000 -0.270 0.000 0.822 110 A HN 0.446 nan 8.150 nan 0.000 0.447 111 H N -0.737 118.087 119.070 -0.411 0.000 2.353 111 H HA -0.113 4.441 4.556 -0.002 0.000 0.298 111 H C 2.272 177.444 175.328 -0.259 0.000 1.103 111 H CA 1.974 57.770 56.048 -0.420 0.000 1.293 111 H CB -0.244 29.048 29.762 -0.783 0.000 1.372 111 H HN 0.310 nan 8.280 nan 0.000 0.501 112 V N 0.845 120.672 119.914 -0.145 0.000 2.346 112 V HA -0.125 3.994 4.120 -0.002 0.000 0.244 112 V C 2.402 178.495 176.094 -0.001 0.000 1.037 112 V CA 1.207 63.450 62.300 -0.094 0.000 1.029 112 V CB -0.173 31.517 31.823 -0.222 0.000 0.663 112 V HN 0.301 nan 8.190 nan 0.000 0.454 113 E N -0.028 120.185 120.200 0.021 0.000 2.130 113 E HA -0.258 4.091 4.350 -0.002 0.000 0.196 113 E C 2.109 178.806 176.600 0.163 0.000 0.998 113 E CA 1.425 57.946 56.400 0.201 0.000 0.806 113 E CB -0.434 29.446 29.700 0.299 0.000 0.738 113 E HN 0.516 nan 8.360 nan 0.000 0.459 114 I N 1.621 122.218 120.570 0.045 0.000 2.399 114 I HA -0.252 3.917 4.170 -0.002 0.000 0.254 114 I C 2.300 178.331 176.117 -0.144 0.000 1.146 114 I CA 1.857 63.093 61.300 -0.107 0.000 1.412 114 I CB -0.506 37.448 38.000 -0.076 0.000 1.076 114 I HN 0.120 nan 8.210 nan 0.000 0.432 115 T N -2.627 111.907 114.554 -0.033 0.000 2.915 115 T HA -0.160 4.189 4.350 -0.002 0.000 0.269 115 T C 1.863 176.525 174.700 -0.063 0.000 1.071 115 T CA 1.081 63.171 62.100 -0.016 0.000 1.132 115 T CB -0.513 68.359 68.868 0.007 0.000 0.878 115 T HN 0.385 nan 8.240 nan 0.000 0.479 116 K N 0.499 120.873 120.400 -0.044 0.000 2.283 116 K HA 0.148 4.467 4.320 -0.002 0.000 0.202 116 K C 2.229 178.722 176.600 -0.179 0.000 1.048 116 K CA 0.983 57.260 56.287 -0.017 0.000 0.948 116 K CB -0.348 32.255 32.500 0.171 0.000 0.742 116 K HN 0.375 nan 8.250 nan 0.000 0.458 117 M N -0.036 119.220 119.600 -0.574 0.000 2.267 117 M HA -0.144 4.335 4.480 -0.002 0.000 0.263 117 M C 0.431 176.180 176.300 -0.918 0.000 1.063 117 M CA 1.727 56.414 55.300 -1.021 0.000 1.090 117 M CB 0.204 31.780 32.600 -1.705 0.000 1.392 117 M HN 0.026 nan 8.290 nan 0.000 0.422 118 F N -1.429 118.389 119.950 -0.218 0.000 2.688 118 F HA 0.414 4.940 4.527 -0.002 0.000 0.310 118 F C 1.343 177.035 175.800 -0.179 0.000 1.098 118 F CA 0.367 58.264 58.000 -0.172 0.000 1.228 118 F CB 0.913 39.811 39.000 -0.169 0.000 1.042 118 F HN 0.262 nan 8.300 nan 0.000 0.557 119 G N -0.533 108.218 108.800 -0.082 0.000 2.813 119 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.194 119 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.194 119 G C -0.204 174.596 174.900 -0.166 0.000 1.010 119 G CA -0.433 44.595 45.100 -0.120 0.000 0.771 119 G HN -0.051 nan 8.290 nan 0.000 0.485 120 V N 3.394 123.182 119.914 -0.210 0.000 2.599 120 V HA 0.212 4.330 4.120 -0.002 0.000 0.300 120 V C 1.472 177.552 176.094 -0.023 0.000 1.034 120 V CA 0.514 62.708 62.300 -0.176 0.000 1.115 120 V CB 1.366 33.096 31.823 -0.155 0.000 0.934 120 V HN 0.295 nan 8.190 nan 0.000 0.485 121 K N 2.747 123.160 120.400 0.021 0.000 2.078 121 K HA 0.118 4.437 4.320 -0.002 0.000 0.203 121 K C 0.477 177.166 176.600 0.149 0.000 1.043 121 K CA 0.679 57.011 56.287 0.076 0.000 0.960 121 K CB 0.167 32.704 32.500 0.062 0.000 0.761 121 K HN 0.707 nan 8.250 nan 0.000 0.448 122 D N 0.677 121.150 120.400 0.121 0.000 2.752 122 D HA 0.184 4.823 4.640 -0.002 0.000 0.242 122 D C -2.837 173.512 176.300 0.082 0.000 1.295 122 D CA -1.419 52.638 54.000 0.094 0.000 0.846 122 D CB 1.226 42.077 40.800 0.085 0.000 1.454 122 D HN -0.094 nan 8.370 nan 0.000 0.535 123 P HA 0.298 nan 4.420 nan 0.000 0.281 123 P C -0.258 177.106 177.300 0.106 0.000 1.264 123 P CA -0.622 62.555 63.100 0.128 0.000 0.824 123 P CB 1.489 33.283 31.700 0.157 0.000 1.092 124 V N 0.979 120.940 119.914 0.079 0.000 2.406 124 V HA 0.490 4.609 4.120 -0.002 0.000 0.272 124 V C 1.004 177.156 176.094 0.096 0.000 1.043 124 V CA 0.027 62.354 62.300 0.046 0.000 0.915 124 V CB 0.650 32.446 31.823 -0.044 0.000 0.988 124 V HN 0.783 nan 8.190 nan 0.000 0.466 125 G N 4.549 113.418 108.800 0.115 0.000 2.372 125 G HA2 0.571 4.530 3.960 -0.002 0.000 0.323 125 G HA3 0.571 4.530 3.960 -0.002 0.000 0.323 125 G C -1.169 173.800 174.900 0.115 0.000 1.152 125 G CA -0.508 44.661 45.100 0.115 0.000 0.906 125 G HN 0.589 nan 8.290 nan 0.000 0.460 126 L N 3.527 124.822 121.223 0.119 0.000 2.277 126 L HA 0.535 4.874 4.340 -0.002 0.000 0.284 126 L C -1.244 175.708 176.870 0.137 0.000 1.028 126 L CA -1.366 53.539 54.840 0.109 0.000 0.835 126 L CB 0.732 42.836 42.059 0.075 0.000 1.215 126 L HN 0.491 nan 8.230 nan 0.000 0.425 127 Y N 6.299 126.587 120.300 -0.019 0.000 2.335 127 Y HA 0.622 5.171 4.550 -0.002 0.000 0.339 127 Y C -0.934 174.930 175.900 -0.060 0.000 0.987 127 Y CA -1.427 56.624 58.100 -0.081 0.000 1.140 127 Y CB 1.213 39.612 38.460 -0.101 0.000 1.173 127 Y HN 0.401 nan 8.280 nan 0.000 0.486 128 V N 4.266 124.013 119.914 -0.278 0.000 2.447 128 V HA 0.802 4.921 4.120 -0.002 0.000 0.292 128 V C -0.376 175.512 176.094 -0.343 0.000 1.021 128 V CA -0.129 61.969 62.300 -0.336 0.000 0.850 128 V CB 0.333 32.065 31.823 -0.153 0.000 1.005 128 V HN 0.857 nan 8.190 nan 0.000 0.426 129 S N 3.397 118.839 115.700 -0.431 0.000 2.921 129 S HA 0.834 5.303 4.470 -0.002 0.000 0.315 129 S C 1.272 175.806 174.600 -0.109 0.000 1.087 129 S CA -0.030 58.054 58.200 -0.193 0.000 0.877 129 S CB 1.036 64.170 63.200 -0.110 0.000 1.340 129 S HN 1.260 nan 8.310 nan 0.000 0.622 130 G N 0.493 109.274 108.800 -0.031 0.000 2.545 130 G HA2 0.110 4.069 3.960 -0.002 0.000 0.217 130 G HA3 0.110 4.069 3.960 -0.002 0.000 0.217 130 G C 1.136 176.022 174.900 -0.022 0.000 1.218 130 G CA 0.920 46.010 45.100 -0.017 0.000 0.787 130 G HN 1.213 nan 8.290 nan 0.000 0.571 131 G N -0.656 108.138 108.800 -0.010 0.000 3.044 131 G HA2 0.235 4.194 3.960 -0.002 0.000 0.223 131 G HA3 0.235 4.194 3.960 -0.002 0.000 0.223 131 G C 0.359 175.254 174.900 -0.009 0.000 1.123 131 G CA -0.366 44.739 45.100 0.008 0.000 0.765 131 G HN 0.445 nan 8.290 nan 0.000 0.546 132 N N 0.125 118.769 118.700 -0.093 0.000 2.443 132 N HA 0.602 5.341 4.740 -0.002 0.000 0.295 132 N C -1.240 174.113 175.510 -0.261 0.000 1.076 132 N CA -0.006 52.936 53.050 -0.180 0.000 0.919 132 N CB 1.722 40.003 38.487 -0.342 0.000 1.176 132 N HN -0.136 nan 8.380 nan 0.000 0.487 133 T N 1.778 116.256 114.554 -0.127 0.000 3.355 133 T HA 0.279 4.627 4.350 -0.002 0.000 0.324 133 T C -1.309 173.397 174.700 0.009 0.000 0.932 133 T CA -0.536 61.524 62.100 -0.067 0.000 1.032 133 T CB 0.839 69.777 68.868 0.117 0.000 1.027 133 T HN 0.397 nan 8.240 nan 0.000 0.456 134 Q N 1.621 121.437 119.800 0.027 0.000 2.345 134 Q HA 0.644 4.983 4.340 -0.002 0.000 0.275 134 Q C -1.306 174.768 176.000 0.122 0.000 1.063 134 Q CA -0.944 54.918 55.803 0.098 0.000 0.819 134 Q CB 3.205 32.036 28.738 0.155 0.000 1.356 134 Q HN 0.405 nan 8.270 nan 0.000 0.418 135 V N 4.051 124.046 119.914 0.134 0.000 2.370 135 V HA 0.552 4.671 4.120 -0.002 0.000 0.283 135 V C -0.492 175.750 176.094 0.248 0.000 1.023 135 V CA -0.520 61.874 62.300 0.158 0.000 0.857 135 V CB 0.892 32.791 31.823 0.127 0.000 0.985 135 V HN 0.570 nan 8.190 nan 0.000 0.443 136 L N 3.236 124.604 121.223 0.241 0.000 2.409 136 L HA 1.134 5.473 4.340 -0.002 0.000 0.262 136 L C -0.634 176.450 176.870 0.356 0.000 0.992 136 L CA -0.718 54.317 54.840 0.324 0.000 0.817 136 L CB 2.324 44.505 42.059 0.202 0.000 1.350 136 L HN 0.620 nan 8.230 nan 0.000 0.411 137 A N 2.607 125.722 122.820 0.491 0.000 2.589 137 A HA 0.570 4.889 4.320 -0.002 0.000 0.296 137 A C -1.324 176.394 177.584 0.223 0.000 1.062 137 A CA -0.582 51.681 52.037 0.377 0.000 0.686 137 A CB 1.766 20.858 19.000 0.155 0.000 1.282 137 A HN 0.862 nan 8.150 nan 0.000 0.404 138 L N 1.473 122.597 121.223 -0.166 0.000 2.410 138 L HA 0.449 4.788 4.340 -0.002 0.000 0.273 138 L C 0.144 176.879 176.870 -0.224 0.000 1.144 138 L CA 0.611 55.142 54.840 -0.516 0.000 0.863 138 L CB 0.510 42.060 42.059 -0.847 0.000 1.140 138 L HN 0.916 nan 8.230 nan 0.000 0.463 139 E N 3.703 123.802 120.200 -0.168 0.000 2.506 139 E HA 0.314 4.663 4.350 -0.002 0.000 0.308 139 E C -0.084 176.470 176.600 -0.076 0.000 0.931 139 E CA -0.018 56.343 56.400 -0.064 0.000 0.800 139 E CB 1.313 31.064 29.700 0.084 0.000 1.292 139 E HN 0.767 nan 8.360 nan 0.000 0.401 140 G N 2.829 111.584 108.800 -0.074 0.000 2.314 140 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.292 140 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.292 140 G C 0.938 175.785 174.900 -0.087 0.000 1.059 140 G CA 0.868 45.930 45.100 -0.063 0.000 0.982 140 G HN 1.740 nan 8.290 nan 0.000 0.505 141 G N -1.539 107.183 108.800 -0.129 0.000 2.184 141 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.264 141 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.264 141 G C 0.480 175.267 174.900 -0.189 0.000 0.975 141 G CA 1.275 46.284 45.100 -0.153 0.000 0.642 141 G HN 1.333 nan 8.290 nan 0.000 0.536 142 R N -1.148 119.244 120.500 -0.181 0.000 2.808 142 R HA 0.467 4.806 4.340 -0.002 0.000 0.272 142 R C -1.096 175.098 176.300 -0.177 0.000 0.995 142 R CA -1.081 54.931 56.100 -0.148 0.000 0.917 142 R CB 0.684 30.955 30.300 -0.049 0.000 1.217 142 R HN 0.089 nan 8.270 nan 0.000 0.471 143 Y N 1.592 121.847 120.300 -0.075 0.000 2.587 143 Y HA 0.127 4.677 4.550 0.000 0.000 0.344 143 Y C 1.293 177.189 175.900 -0.008 0.000 1.061 143 Y CA 0.509 58.594 58.100 -0.026 0.000 1.370 143 Y CB 0.286 38.733 38.460 -0.022 0.000 1.163 143 Y HN 0.126 nan 8.280 nan 0.000 0.527 144 R N 2.508 123.093 120.500 0.142 0.000 2.500 144 R HA 0.572 4.911 4.340 -0.002 0.000 0.277 144 R C -1.346 174.972 176.300 0.030 0.000 1.026 144 R CA -0.634 55.465 56.100 -0.002 0.000 1.058 144 R CB 0.992 31.188 30.300 -0.174 0.000 1.078 144 R HN 0.436 nan 8.270 nan 0.000 0.509 145 V N 5.417 125.291 119.914 -0.066 0.000 2.383 145 V HA 0.190 4.308 4.120 -0.002 0.000 0.275 145 V C 0.284 176.302 176.094 -0.126 0.000 1.036 145 V CA -0.061 62.244 62.300 0.008 0.000 0.889 145 V CB 1.117 32.954 31.823 0.024 0.000 0.985 145 V HN 0.773 nan 8.190 nan 0.000 0.459 146 F N 2.570 122.538 119.950 0.030 0.000 2.714 146 F HA 0.507 5.032 4.527 -0.003 0.000 0.294 146 F C 1.350 177.142 175.800 -0.013 0.000 1.120 146 F CA 0.670 58.674 58.000 0.006 0.000 1.398 146 F CB 0.687 39.699 39.000 0.020 0.000 1.120 146 F HN 0.646 nan 8.300 nan 0.000 0.589 147 G N 0.289 109.178 108.800 0.148 0.000 2.596 147 G HA2 0.510 4.469 3.960 -0.002 0.000 0.296 147 G HA3 0.510 4.469 3.960 -0.002 0.000 0.296 147 G C -1.819 173.106 174.900 0.043 0.000 1.513 147 G CA -0.824 44.310 45.100 0.058 0.000 0.851 147 G HN 0.078 nan 8.290 nan 0.000 0.548 148 E N -0.727 119.472 120.200 -0.002 0.000 2.430 148 E HA 0.606 4.955 4.350 -0.002 0.000 0.279 148 E C -0.826 175.745 176.600 -0.048 0.000 1.003 148 E CA -0.983 55.419 56.400 0.002 0.000 0.801 148 E CB 1.646 31.361 29.700 0.026 0.000 1.313 148 E HN 0.453 nan 8.360 nan 0.000 0.459 149 T N 1.059 115.596 114.554 -0.027 0.000 2.928 149 T HA 0.120 4.469 4.350 -0.002 0.000 0.305 149 T C 0.863 175.529 174.700 -0.058 0.000 1.035 149 T CA -0.021 62.035 62.100 -0.073 0.000 1.145 149 T CB 0.081 68.986 68.868 0.062 0.000 0.963 149 T HN 0.481 nan 8.240 nan 0.000 0.545 150 L N 3.373 124.536 121.223 -0.100 0.000 2.509 150 L HA 0.214 4.553 4.340 -0.002 0.000 0.222 150 L C 1.300 178.154 176.870 -0.027 0.000 1.123 150 L CA 0.370 55.173 54.840 -0.061 0.000 0.856 150 L CB -0.180 41.831 42.059 -0.082 0.000 0.985 150 L HN 0.748 nan 8.230 nan 0.000 0.456 151 D N 0.229 120.620 120.400 -0.014 0.000 3.000 151 D HA 0.188 4.827 4.640 -0.002 0.000 0.190 151 D C 0.435 176.774 176.300 0.066 0.000 1.503 151 D CA -0.229 53.785 54.000 0.024 0.000 1.496 151 D CB 0.138 40.951 40.800 0.022 0.000 1.163 151 D HN 0.085 nan 8.370 nan 0.000 0.231 152 I N -1.124 119.519 120.570 0.122 0.000 2.740 152 I HA 0.803 4.972 4.170 -0.002 0.000 0.303 152 I C 0.365 176.612 176.117 0.216 0.000 1.044 152 I CA -1.537 59.850 61.300 0.144 0.000 1.064 152 I CB 2.220 40.301 38.000 0.134 0.000 1.249 152 I HN 0.136 nan 8.210 nan 0.000 0.433 153 G N 2.485 111.355 108.800 0.116 0.000 2.527 153 G HA2 0.243 4.202 3.960 -0.002 0.000 0.248 153 G HA3 0.243 4.202 3.960 -0.002 0.000 0.248 153 G C 0.429 175.311 174.900 -0.030 0.000 1.231 153 G CA -0.427 44.713 45.100 0.068 0.000 0.838 153 G HN 0.771 nan 8.290 nan 0.000 0.570 154 I N 2.207 122.666 120.570 -0.184 0.000 2.264 154 I HA -0.078 4.091 4.170 -0.002 0.000 0.248 154 I C 2.582 178.592 176.117 -0.178 0.000 1.111 154 I CA 2.103 63.135 61.300 -0.447 0.000 1.382 154 I CB -0.671 37.061 38.000 -0.448 0.000 1.060 154 I HN 0.531 nan 8.210 nan 0.000 0.418 155 G N 0.356 109.097 108.800 -0.098 0.000 2.514 155 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.217 155 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.217 155 G C 1.531 176.419 174.900 -0.020 0.000 1.198 155 G CA 1.041 46.113 45.100 -0.046 0.000 0.780 155 G HN 0.426 nan 8.290 nan 0.000 0.565 156 N N 1.213 119.909 118.700 -0.008 0.000 2.244 156 N HA -0.011 4.728 4.740 -0.002 0.000 0.183 156 N C 2.404 177.942 175.510 0.045 0.000 1.016 156 N CA 1.131 54.195 53.050 0.024 0.000 0.866 156 N CB -0.495 38.008 38.487 0.027 0.000 0.980 156 N HN 0.345 nan 8.380 nan 0.000 0.430 157 A N 1.460 124.306 122.820 0.044 0.000 1.845 157 A HA -0.082 4.236 4.320 -0.002 0.000 0.215 157 A C 2.295 179.961 177.584 0.137 0.000 1.195 157 A CA 1.032 53.142 52.037 0.122 0.000 0.616 157 A CB -0.845 18.209 19.000 0.091 0.000 0.832 157 A HN 0.200 nan 8.150 nan 0.000 0.443 158 I N -0.040 120.592 120.570 0.103 0.000 2.194 158 I HA -0.311 3.858 4.170 -0.002 0.000 0.246 158 I C 1.944 178.047 176.117 -0.024 0.000 1.093 158 I CA 1.788 63.095 61.300 0.011 0.000 1.355 158 I CB -0.524 37.501 38.000 0.042 0.000 1.046 158 I HN 0.275 nan 8.210 nan 0.000 0.413 159 D N 0.225 120.624 120.400 -0.002 0.000 2.117 159 D HA -0.123 4.516 4.640 -0.002 0.000 0.198 159 D C 2.330 178.652 176.300 0.036 0.000 0.982 159 D CA 1.007 55.013 54.000 0.011 0.000 0.828 159 D CB -0.232 40.609 40.800 0.068 0.000 0.967 159 D HN 0.095 nan 8.370 nan 0.000 0.464 160 V N 0.537 120.481 119.914 0.049 0.000 2.295 160 V HA -0.241 3.878 4.120 -0.002 0.000 0.246 160 V C 2.127 178.218 176.094 -0.005 0.000 1.049 160 V CA 1.414 63.739 62.300 0.042 0.000 1.024 160 V CB -0.617 31.248 31.823 0.071 0.000 0.648 160 V HN 0.171 nan 8.190 nan 0.000 0.447 161 F N 1.018 120.832 119.950 -0.227 0.000 2.120 161 F HA -0.248 4.278 4.527 -0.001 0.000 0.300 161 F C 2.275 177.866 175.800 -0.348 0.000 1.095 161 F CA 1.672 59.437 58.000 -0.391 0.000 1.249 161 F CB -0.260 38.258 39.000 -0.804 0.000 0.995 161 F HN 0.102 nan 8.300 nan 0.000 0.480 162 A N 0.334 123.026 122.820 -0.213 0.000 1.873 162 A HA -0.195 4.124 4.320 -0.002 0.000 0.215 162 A C 2.295 179.750 177.584 -0.215 0.000 1.186 162 A CA 1.546 53.436 52.037 -0.245 0.000 0.616 162 A CB -0.862 18.060 19.000 -0.130 0.000 0.823 162 A HN 0.444 nan 8.150 nan 0.000 0.442 163 R N -0.347 120.088 120.500 -0.109 0.000 2.127 163 R HA -0.213 4.126 4.340 -0.002 0.000 0.238 163 R C 2.056 178.275 176.300 -0.136 0.000 1.134 163 R CA 1.902 57.964 56.100 -0.062 0.000 0.975 163 R CB -0.171 30.134 30.300 0.009 0.000 0.865 163 R HN 0.560 nan 8.270 nan 0.000 0.447 164 E N 0.416 120.478 120.200 -0.230 0.000 2.072 164 E HA -0.142 4.207 4.350 -0.002 0.000 0.191 164 E C 1.415 177.755 176.600 -0.434 0.000 0.985 164 E CA 1.033 57.261 56.400 -0.287 0.000 0.801 164 E CB -0.130 29.368 29.700 -0.337 0.000 0.750 164 E HN 0.259 nan 8.360 nan 0.000 0.452 165 L N 0.101 120.938 121.223 -0.644 0.000 2.610 165 L HA 0.241 4.580 4.340 -0.002 0.000 0.232 165 L C 1.322 178.035 176.870 -0.261 0.000 1.149 165 L CA 1.128 55.575 54.840 -0.655 0.000 0.872 165 L CB -0.466 41.132 42.059 -0.769 0.000 0.992 165 L HN 0.376 nan 8.230 nan 0.000 0.447 166 G N -0.298 108.394 108.800 -0.179 0.000 2.246 166 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.273 166 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.273 166 G C -0.126 174.735 174.900 -0.066 0.000 1.055 166 G CA -0.130 44.922 45.100 -0.080 0.000 0.851 166 G HN 0.128 nan 8.290 nan 0.000 0.500 167 L N 0.720 121.889 121.223 -0.089 0.000 2.307 167 L HA 0.699 5.038 4.340 -0.002 0.000 0.282 167 L C 1.237 178.101 176.870 -0.009 0.000 1.051 167 L CA -0.178 54.624 54.840 -0.063 0.000 0.804 167 L CB 1.405 43.401 42.059 -0.105 0.000 1.197 167 L HN 0.293 nan 8.230 nan 0.000 0.431 168 G N 2.403 111.208 108.800 0.008 0.000 2.378 168 G HA2 0.161 4.120 3.960 -0.002 0.000 0.255 168 G HA3 0.161 4.120 3.960 -0.002 0.000 0.255 168 G C -0.299 174.651 174.900 0.084 0.000 1.270 168 G CA -0.318 44.816 45.100 0.057 0.000 0.876 168 G HN 0.372 nan 8.290 nan 0.000 0.521 169 F N 3.729 123.667 119.950 -0.020 0.000 2.629 169 F HA 0.211 4.736 4.527 -0.002 0.000 0.377 169 F C -0.862 174.932 175.800 -0.010 0.000 1.101 169 F CA -0.918 57.073 58.000 -0.014 0.000 1.301 169 F CB 0.674 39.671 39.000 -0.006 0.000 1.062 169 F HN 0.323 nan 8.300 nan 0.000 0.583 170 P HA 0.302 nan 4.420 nan 0.000 0.290 170 P C 0.279 177.273 177.300 -0.510 0.000 1.275 170 P CA -0.502 62.085 63.100 -0.855 0.000 0.841 170 P CB 1.533 32.865 31.700 -0.614 0.000 1.042 171 G N 1.480 109.936 108.800 -0.574 0.000 2.414 171 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.215 171 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.215 171 G C 1.496 176.293 174.900 -0.173 0.000 1.188 171 G CA 0.878 45.818 45.100 -0.267 0.000 0.783 171 G HN 0.645 nan 8.290 nan 0.000 0.537 172 G N 1.994 110.692 108.800 -0.169 0.000 2.719 172 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.219 172 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.219 172 G C 0.131 175.004 174.900 -0.045 0.000 1.234 172 G CA 1.606 46.660 45.100 -0.076 0.000 0.788 172 G HN 0.452 nan 8.290 nan 0.000 0.619 173 P HA 0.010 nan 4.420 nan 0.000 0.218 173 P C 1.781 179.062 177.300 -0.032 0.000 1.149 173 P CA 1.360 64.434 63.100 -0.043 0.000 0.817 173 P CB 0.008 31.669 31.700 -0.065 0.000 0.785 174 K N -0.628 119.742 120.400 -0.051 0.000 2.062 174 K HA -0.033 4.286 4.320 -0.002 0.000 0.205 174 K C 1.905 178.495 176.600 -0.017 0.000 1.051 174 K CA 1.148 57.412 56.287 -0.039 0.000 0.941 174 K CB -0.698 31.767 32.500 -0.057 0.000 0.719 174 K HN 0.014 nan 8.250 nan 0.000 0.440 175 V N 1.672 121.578 119.914 -0.014 0.000 2.427 175 V HA -0.213 3.905 4.120 -0.002 0.000 0.248 175 V C 2.255 178.376 176.094 0.046 0.000 1.051 175 V CA 1.649 63.964 62.300 0.025 0.000 1.048 175 V CB -0.418 31.426 31.823 0.034 0.000 0.666 175 V HN 0.380 nan 8.190 nan 0.000 0.456 176 E N 0.554 120.779 120.200 0.043 0.000 2.085 176 E HA -0.319 4.030 4.350 -0.002 0.000 0.194 176 E C 2.213 178.850 176.600 0.062 0.000 0.994 176 E CA 1.698 58.139 56.400 0.068 0.000 0.801 176 E CB 0.013 29.754 29.700 0.068 0.000 0.743 176 E HN 0.513 nan 8.360 nan 0.000 0.453 177 K N 0.643 121.066 120.400 0.038 0.000 2.057 177 K HA -0.097 4.222 4.320 -0.002 0.000 0.206 177 K C 2.044 178.669 176.600 0.041 0.000 1.050 177 K CA 1.046 57.352 56.287 0.032 0.000 0.935 177 K CB -0.275 32.233 32.500 0.013 0.000 0.715 177 K HN 0.143 nan 8.250 nan 0.000 0.439 178 L N 0.179 121.429 121.223 0.044 0.000 2.093 178 L HA -0.050 4.289 4.340 -0.002 0.000 0.208 178 L C 2.468 179.389 176.870 0.085 0.000 1.085 178 L CA 1.111 55.984 54.840 0.056 0.000 0.755 178 L CB -0.601 41.491 42.059 0.054 0.000 0.904 178 L HN 0.277 nan 8.230 nan 0.000 0.435 179 A N -0.111 122.774 122.820 0.109 0.000 1.972 179 A HA -0.232 4.087 4.320 -0.002 0.000 0.219 179 A C 2.167 179.855 177.584 0.173 0.000 1.169 179 A CA 1.656 53.795 52.037 0.171 0.000 0.635 179 A CB -0.400 18.692 19.000 0.154 0.000 0.810 179 A HN 0.420 nan 8.150 nan 0.000 0.446 180 E N -0.411 119.856 120.200 0.113 0.000 2.204 180 E HA -0.120 4.229 4.350 -0.002 0.000 0.195 180 E C 1.746 178.370 176.600 0.039 0.000 0.990 180 E CA 0.996 57.448 56.400 0.085 0.000 0.821 180 E CB -0.009 29.728 29.700 0.062 0.000 0.750 180 E HN 0.482 nan 8.360 nan 0.000 0.477 181 K N 0.221 120.638 120.400 0.027 0.000 2.459 181 K HA 0.053 4.372 4.320 -0.002 0.000 0.193 181 K C 0.687 177.259 176.600 -0.048 0.000 1.030 181 K CA 0.125 56.409 56.287 -0.005 0.000 1.026 181 K CB 0.474 32.979 32.500 0.009 0.000 0.809 181 K HN 0.027 nan 8.250 nan 0.000 0.504 182 G N 2.236 110.993 108.800 -0.072 0.000 2.398 182 G HA2 -0.054 3.905 3.960 -0.002 0.000 0.246 182 G HA3 -0.054 3.905 3.960 -0.002 0.000 0.246 182 G C 0.348 174.985 174.900 -0.438 0.000 1.289 182 G CA -0.173 44.802 45.100 -0.208 0.000 0.869 182 G HN 0.345 nan 8.290 nan 0.000 0.543 183 E N 0.765 120.767 120.200 -0.330 0.000 2.715 183 E HA 0.189 4.537 4.350 -0.002 0.000 0.224 183 E C 0.142 176.620 176.600 -0.202 0.000 0.962 183 E CA -0.325 55.902 56.400 -0.289 0.000 1.145 183 E CB 0.712 30.328 29.700 -0.139 0.000 1.083 183 E HN 0.320 nan 8.360 nan 0.000 0.506 184 K N 1.098 121.396 120.400 -0.171 0.000 2.507 184 K HA 0.181 4.500 4.320 -0.002 0.000 0.252 184 K C -1.813 174.879 176.600 0.154 0.000 0.943 184 K CA -0.864 55.428 56.287 0.008 0.000 0.808 184 K CB 1.865 34.390 32.500 0.042 0.000 1.142 184 K HN -0.009 nan 8.250 nan 0.000 0.426 185 Y N 4.912 125.323 120.300 0.184 0.000 2.465 185 Y HA 0.219 4.768 4.550 -0.001 0.000 0.331 185 Y C -0.502 175.463 175.900 0.108 0.000 1.102 185 Y CA 0.156 58.406 58.100 0.250 0.000 1.358 185 Y CB 0.348 38.926 38.460 0.197 0.000 1.213 185 Y HN 0.434 nan 8.280 nan 0.000 0.525 186 I N 6.634 126.832 120.570 -0.619 0.000 2.362 186 I HA 0.178 4.347 4.170 -0.002 0.000 0.289 186 I C -0.725 174.839 176.117 -0.921 0.000 0.994 186 I CA -1.106 59.859 61.300 -0.559 0.000 1.158 186 I CB 1.257 38.971 38.000 -0.477 0.000 1.315 186 I HN 0.589 nan 8.210 nan 0.000 0.451 187 E N 7.443 127.333 120.200 -0.516 0.000 2.414 187 E HA 0.413 4.762 4.350 -0.002 0.000 0.263 187 E C -0.950 175.527 176.600 -0.205 0.000 1.000 187 E CA 0.087 56.333 56.400 -0.257 0.000 0.914 187 E CB 0.383 30.108 29.700 0.041 0.000 0.948 187 E HN 0.403 nan 8.360 nan 0.000 0.444 188 L N 2.383 123.548 121.223 -0.097 0.000 2.415 188 L HA 0.488 4.827 4.340 -0.002 0.000 0.256 188 L C -2.317 174.570 176.870 0.029 0.000 1.010 188 L CA -2.788 52.019 54.840 -0.055 0.000 0.826 188 L CB 1.987 43.983 42.059 -0.105 0.000 1.405 188 L HN 0.359 nan 8.230 nan 0.000 0.410 189 P HA -0.053 nan 4.420 nan 0.000 0.261 189 P C -0.972 176.402 177.300 0.123 0.000 1.183 189 P CA 0.027 63.164 63.100 0.061 0.000 0.761 189 P CB 0.032 31.750 31.700 0.030 0.000 0.785 190 Y N 2.705 122.988 120.300 -0.028 0.000 2.702 190 Y HA 0.134 4.683 4.550 -0.002 0.000 0.336 190 Y C 1.442 177.301 175.900 -0.069 0.000 1.235 190 Y CA -0.484 57.591 58.100 -0.040 0.000 1.492 190 Y CB 0.367 38.806 38.460 -0.035 0.000 1.308 190 Y HN 0.518 nan 8.280 nan 0.000 0.589 191 A N 4.743 127.347 122.820 -0.360 0.000 2.308 191 A HA 0.271 4.590 4.320 -0.002 0.000 0.217 191 A C 0.027 177.253 177.584 -0.597 0.000 1.216 191 A CA -0.014 51.771 52.037 -0.421 0.000 0.864 191 A CB -0.314 18.534 19.000 -0.253 0.000 0.902 191 A HN 0.361 nan 8.150 nan 0.000 0.499 192 V N 1.351 120.771 119.914 -0.824 0.000 2.385 192 V HA 0.213 4.332 4.120 -0.002 0.000 0.269 192 V C 0.202 176.111 176.094 -0.309 0.000 1.043 192 V CA -0.196 61.771 62.300 -0.555 0.000 0.906 192 V CB 0.974 32.454 31.823 -0.571 0.000 0.995 192 V HN 0.352 nan 8.190 nan 0.000 0.467 193 K N 4.237 124.497 120.400 -0.234 0.000 2.473 193 K HA 0.542 4.861 4.320 -0.002 0.000 0.246 193 K C 0.858 177.396 176.600 -0.104 0.000 1.011 193 K CA 0.521 56.722 56.287 -0.142 0.000 0.984 193 K CB 0.833 33.252 32.500 -0.135 0.000 1.250 193 K HN 0.921 nan 8.250 nan 0.000 0.454 194 G N 3.363 112.120 108.800 -0.072 0.000 2.595 194 G HA2 -0.385 3.574 3.960 -0.002 0.000 0.297 194 G HA3 -0.385 3.574 3.960 -0.002 0.000 0.297 194 G C 0.723 175.590 174.900 -0.055 0.000 1.181 194 G CA 0.490 45.559 45.100 -0.052 0.000 0.963 194 G HN 0.574 nan 8.290 nan 0.000 0.541 195 M N 1.022 120.590 119.600 -0.054 0.000 2.476 195 M HA 0.183 4.662 4.480 -0.002 0.000 0.262 195 M C 0.357 176.624 176.300 -0.054 0.000 1.111 195 M CA 0.699 55.973 55.300 -0.042 0.000 1.127 195 M CB -0.020 32.557 32.600 -0.039 0.000 1.376 195 M HN 0.432 nan 8.290 nan 0.000 0.465 196 D N -0.405 119.943 120.400 -0.087 0.000 2.569 196 D HA 0.425 5.064 4.640 -0.002 0.000 0.266 196 D C -0.728 175.457 176.300 -0.192 0.000 1.164 196 D CA -0.391 53.543 54.000 -0.109 0.000 1.071 196 D CB 1.622 42.364 40.800 -0.097 0.000 1.183 196 D HN -0.112 nan 8.370 nan 0.000 0.613 197 L N 0.145 121.217 121.223 -0.251 0.000 2.330 197 L HA 0.485 4.824 4.340 -0.002 0.000 0.271 197 L C 0.065 176.596 176.870 -0.565 0.000 1.013 197 L CA -0.433 54.123 54.840 -0.473 0.000 0.816 197 L CB 1.244 42.979 42.059 -0.541 0.000 1.287 197 L HN 0.286 nan 8.230 nan 0.000 0.435 198 S N 0.682 115.928 115.700 -0.756 0.000 2.548 198 S HA 0.647 5.116 4.470 -0.002 0.000 0.276 198 S C -0.374 173.812 174.600 -0.690 0.000 1.129 198 S CA -0.288 57.560 58.200 -0.588 0.000 0.931 198 S CB 0.821 63.846 63.200 -0.292 0.000 1.068 198 S HN 0.341 nan 8.310 nan 0.000 0.480 199 F N 1.743 121.649 119.950 -0.075 0.000 2.789 199 F HA 0.299 4.825 4.527 -0.002 0.000 0.320 199 F C 2.296 178.069 175.800 -0.045 0.000 1.079 199 F CA -0.145 57.801 58.000 -0.090 0.000 1.205 199 F CB -0.383 38.569 39.000 -0.080 0.000 1.046 199 F HN 0.498 nan 8.300 nan 0.000 0.586 200 S N 0.708 116.480 115.700 0.120 0.000 2.359 200 S HA -0.190 4.279 4.470 -0.002 0.000 0.222 200 S C 2.541 177.187 174.600 0.077 0.000 1.038 200 S CA 1.831 60.088 58.200 0.095 0.000 1.051 200 S CB -1.094 62.139 63.200 0.056 0.000 0.944 200 S HN 0.490 nan 8.310 nan 0.000 0.433 201 G N 2.004 110.827 108.800 0.038 0.000 2.491 201 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.218 201 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.218 201 G C 1.435 176.361 174.900 0.043 0.000 1.180 201 G CA 1.324 46.443 45.100 0.032 0.000 0.774 201 G HN 0.436 nan 8.290 nan 0.000 0.562 202 L N 0.239 121.479 121.223 0.028 0.000 2.012 202 L HA 0.009 4.347 4.340 -0.002 0.000 0.210 202 L C 2.534 179.447 176.870 0.071 0.000 1.073 202 L CA 2.091 56.927 54.840 -0.007 0.000 0.748 202 L CB -0.772 41.226 42.059 -0.101 0.000 0.891 202 L HN 0.199 nan 8.230 nan 0.000 0.431 203 L N -0.277 121.038 121.223 0.153 0.000 2.017 203 L HA -0.179 4.159 4.340 -0.002 0.000 0.208 203 L C 2.657 179.667 176.870 0.234 0.000 1.073 203 L CA 2.628 57.653 54.840 0.309 0.000 0.745 203 L CB -1.244 40.984 42.059 0.281 0.000 0.894 203 L HN 0.688 nan 8.230 nan 0.000 0.432 204 T N -3.475 111.172 114.554 0.155 0.000 2.821 204 T HA -0.192 4.157 4.350 -0.002 0.000 0.267 204 T C 1.800 176.577 174.700 0.129 0.000 1.046 204 T CA 1.232 63.409 62.100 0.129 0.000 1.139 204 T CB -0.439 68.484 68.868 0.093 0.000 0.871 204 T HN 0.385 nan 8.240 nan 0.000 0.454 205 E N 2.157 122.423 120.200 0.110 0.000 2.031 205 E HA 0.065 4.414 4.350 -0.002 0.000 0.193 205 E C 2.438 179.111 176.600 0.122 0.000 0.994 205 E CA 1.559 58.015 56.400 0.093 0.000 0.800 205 E CB -1.038 28.694 29.700 0.054 0.000 0.752 205 E HN 0.591 nan 8.360 nan 0.000 0.447 206 A N 0.621 123.536 122.820 0.159 0.000 1.917 206 A HA -0.219 4.100 4.320 -0.002 0.000 0.219 206 A C 2.401 180.189 177.584 0.340 0.000 1.182 206 A CA 1.893 54.070 52.037 0.234 0.000 0.633 206 A CB -0.896 18.279 19.000 0.291 0.000 0.819 206 A HN 0.390 nan 8.150 nan 0.000 0.448 207 I N -1.473 119.280 120.570 0.306 0.000 2.226 207 I HA -0.237 3.932 4.170 -0.002 0.000 0.245 207 I C 2.757 179.014 176.117 0.233 0.000 1.100 207 I CA 1.417 62.866 61.300 0.248 0.000 1.374 207 I CB -0.353 37.750 38.000 0.171 0.000 1.057 207 I HN 0.333 nan 8.210 nan 0.000 0.413 208 R N 1.411 122.019 120.500 0.179 0.000 2.083 208 R HA -0.183 4.156 4.340 -0.002 0.000 0.237 208 R C 2.213 178.615 176.300 0.169 0.000 1.137 208 R CA 1.597 57.785 56.100 0.147 0.000 0.951 208 R CB -0.087 30.281 30.300 0.112 0.000 0.851 208 R HN 0.328 nan 8.270 nan 0.000 0.434 209 K N -0.773 119.737 120.400 0.183 0.000 2.283 209 K HA -0.189 4.130 4.320 -0.002 0.000 0.202 209 K C 1.897 178.680 176.600 0.304 0.000 1.048 209 K CA 1.103 57.530 56.287 0.233 0.000 0.948 209 K CB -0.209 32.312 32.500 0.034 0.000 0.742 209 K HN 0.281 nan 8.250 nan 0.000 0.458 210 Y N 1.874 122.261 120.300 0.145 0.000 2.184 210 Y HA -0.117 4.432 4.550 -0.002 0.000 0.290 210 Y C 1.992 177.939 175.900 0.079 0.000 1.129 210 Y CA 1.304 59.469 58.100 0.108 0.000 1.144 210 Y CB 0.018 38.492 38.460 0.023 0.000 0.995 210 Y HN -0.157 nan 8.280 nan 0.000 0.513 211 R N -0.003 120.524 120.500 0.046 0.000 2.189 211 R HA -0.112 4.226 4.340 -0.002 0.000 0.223 211 R C 2.475 178.725 176.300 -0.085 0.000 1.092 211 R CA 1.159 57.223 56.100 -0.060 0.000 0.989 211 R CB -0.394 29.948 30.300 0.069 0.000 0.876 211 R HN 0.500 nan 8.270 nan 0.000 0.457 212 S N -0.571 115.120 115.700 -0.015 0.000 2.474 212 S HA -0.030 4.439 4.470 -0.002 0.000 0.235 212 S C 1.672 176.219 174.600 -0.089 0.000 0.997 212 S CA 0.846 59.035 58.200 -0.020 0.000 0.949 212 S CB 0.023 63.252 63.200 0.048 0.000 0.766 212 S HN 0.503 nan 8.310 nan 0.000 0.517 213 G N 1.569 110.282 108.800 -0.145 0.000 2.196 213 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.268 213 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.268 213 G C 0.884 175.696 174.900 -0.147 0.000 0.975 213 G CA 0.843 45.839 45.100 -0.172 0.000 0.648 213 G HN 0.588 nan 8.290 nan 0.000 0.538 214 K N -1.127 119.156 120.400 -0.195 0.000 2.283 214 K HA 0.081 4.400 4.320 -0.002 0.000 0.202 214 K C 0.432 176.747 176.600 -0.474 0.000 1.048 214 K CA 0.920 56.961 56.287 -0.410 0.000 0.948 214 K CB 0.021 32.109 32.500 -0.686 0.000 0.742 214 K HN 0.572 nan 8.250 nan 0.000 0.458 215 Y N 0.266 120.552 120.300 -0.022 0.000 2.549 215 Y HA 0.332 4.881 4.550 -0.002 0.000 0.339 215 Y C 0.038 175.947 175.900 0.015 0.000 1.053 215 Y CA -1.383 56.721 58.100 0.006 0.000 1.105 215 Y CB 0.955 39.435 38.460 0.035 0.000 1.258 215 Y HN -0.301 nan 8.280 nan 0.000 0.478 216 R N 0.698 121.314 120.500 0.193 0.000 2.489 216 R HA 0.107 4.446 4.340 -0.002 0.000 0.287 216 R C 0.774 177.175 176.300 0.169 0.000 1.053 216 R CA -0.136 56.044 56.100 0.132 0.000 1.036 216 R CB 0.599 30.954 30.300 0.092 0.000 0.966 216 R HN 0.633 nan 8.270 nan 0.000 0.432 217 V N 3.332 123.342 119.914 0.161 0.000 2.282 217 V HA -0.317 3.802 4.120 -0.002 0.000 0.249 217 V C 1.749 177.938 176.094 0.159 0.000 1.057 217 V CA 2.149 64.561 62.300 0.188 0.000 1.032 217 V CB -0.406 31.510 31.823 0.155 0.000 0.645 217 V HN 0.759 nan 8.190 nan 0.000 0.447 218 E N -0.062 120.206 120.200 0.114 0.000 2.130 218 E HA -0.245 4.104 4.350 -0.002 0.000 0.196 218 E C 1.943 178.618 176.600 0.126 0.000 0.998 218 E CA 1.695 58.156 56.400 0.102 0.000 0.806 218 E CB -0.305 29.428 29.700 0.055 0.000 0.738 218 E HN 0.617 nan 8.360 nan 0.000 0.459 219 D N -0.046 120.422 120.400 0.113 0.000 2.097 219 D HA -0.102 4.537 4.640 -0.002 0.000 0.197 219 D C 2.024 178.421 176.300 0.162 0.000 0.984 219 D CA 0.745 54.818 54.000 0.122 0.000 0.826 219 D CB -0.190 40.666 40.800 0.094 0.000 0.973 219 D HN 0.166 nan 8.370 nan 0.000 0.460 220 L N 0.720 122.028 121.223 0.141 0.000 2.046 220 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 220 L C 2.541 179.515 176.870 0.173 0.000 1.077 220 L CA 1.105 56.029 54.840 0.140 0.000 0.747 220 L CB -0.399 41.813 42.059 0.254 0.000 0.896 220 L HN -0.021 nan 8.230 nan 0.000 0.432 221 A N -0.453 122.509 122.820 0.236 0.000 1.877 221 A HA -0.303 4.016 4.320 -0.002 0.000 0.216 221 A C 2.201 179.853 177.584 0.115 0.000 1.186 221 A CA 1.814 53.964 52.037 0.187 0.000 0.620 221 A CB -0.966 18.153 19.000 0.199 0.000 0.822 221 A HN 0.536 nan 8.150 nan 0.000 0.443 222 Y N 0.875 121.192 120.300 0.028 0.000 2.242 222 Y HA -0.152 4.397 4.550 -0.002 0.000 0.291 222 Y C 2.567 178.474 175.900 0.012 0.000 1.137 222 Y CA 1.855 59.966 58.100 0.019 0.000 1.181 222 Y CB -0.288 38.199 38.460 0.045 0.000 0.989 222 Y HN 0.267 nan 8.280 nan 0.000 0.527 223 S N 0.377 116.090 115.700 0.021 0.000 2.371 223 S HA -0.143 4.326 4.470 -0.002 0.000 0.224 223 S C 1.689 176.191 174.600 -0.164 0.000 1.029 223 S CA 1.126 59.249 58.200 -0.128 0.000 0.978 223 S CB -0.776 62.277 63.200 -0.245 0.000 0.833 223 S HN 0.593 nan 8.310 nan 0.000 0.466 224 F N 2.489 122.231 119.950 -0.346 0.000 2.065 224 F HA -0.226 4.300 4.527 -0.002 0.000 0.298 224 F C 2.588 178.087 175.800 -0.503 0.000 1.112 224 F CA 1.794 59.509 58.000 -0.475 0.000 1.212 224 F CB -0.407 38.108 39.000 -0.808 0.000 0.975 224 F HN 0.184 nan 8.300 nan 0.000 0.476 225 Q N -0.245 119.353 119.800 -0.337 0.000 2.061 225 Q HA -0.216 4.123 4.340 -0.002 0.000 0.204 225 Q C 2.188 177.724 176.000 -0.773 0.000 0.984 225 Q CA 1.668 57.001 55.803 -0.783 0.000 0.846 225 Q CB -0.298 28.086 28.738 -0.590 0.000 0.902 225 Q HN 0.432 nan 8.270 nan 0.000 0.421 226 E N -0.130 119.784 120.200 -0.476 0.000 2.077 226 E HA -0.124 4.224 4.350 -0.002 0.000 0.193 226 E C 2.053 178.550 176.600 -0.171 0.000 0.989 226 E CA 1.368 57.576 56.400 -0.320 0.000 0.800 226 E CB -0.253 29.204 29.700 -0.404 0.000 0.746 226 E HN 0.351 nan 8.360 nan 0.000 0.452 227 T N 1.264 115.734 114.554 -0.141 0.000 2.701 227 T HA -0.093 4.256 4.350 -0.002 0.000 0.263 227 T C 1.996 176.679 174.700 -0.028 0.000 1.040 227 T CA 1.638 63.730 62.100 -0.013 0.000 1.147 227 T CB -0.317 68.552 68.868 0.001 0.000 0.865 227 T HN 0.271 nan 8.240 nan 0.000 0.426 228 A N 1.314 123.992 122.820 -0.236 0.000 1.908 228 A HA -0.037 4.282 4.320 -0.002 0.000 0.218 228 A C 1.983 179.658 177.584 0.152 0.000 1.181 228 A CA 1.423 53.392 52.037 -0.112 0.000 0.627 228 A CB -0.882 17.822 19.000 -0.493 0.000 0.818 228 A HN 0.425 nan 8.150 nan 0.000 0.445 229 F N -0.101 119.801 119.950 -0.079 0.000 2.206 229 F HA 0.083 4.610 4.527 -0.001 0.000 0.298 229 F C 2.801 178.587 175.800 -0.023 0.000 1.090 229 F CA 0.030 57.997 58.000 -0.055 0.000 1.323 229 F CB -1.301 37.655 39.000 -0.072 0.000 1.028 229 F HN 0.280 nan 8.300 nan 0.000 0.492 230 A N 0.331 123.257 122.820 0.177 0.000 1.933 230 A HA -0.051 4.268 4.320 -0.002 0.000 0.218 230 A C 2.521 180.199 177.584 0.157 0.000 1.175 230 A CA 1.839 53.958 52.037 0.137 0.000 0.628 230 A CB -1.190 17.879 19.000 0.116 0.000 0.814 230 A HN 0.270 nan 8.150 nan 0.000 0.444 231 A N 0.095 122.996 122.820 0.135 0.000 1.873 231 A HA -0.144 4.175 4.320 -0.002 0.000 0.218 231 A C 2.182 179.773 177.584 0.012 0.000 1.193 231 A CA 1.690 53.698 52.037 -0.048 0.000 0.629 231 A CB -0.798 18.116 19.000 -0.145 0.000 0.826 231 A HN 0.496 nan 8.150 nan 0.000 0.447 232 L N -0.454 120.828 121.223 0.098 0.000 2.012 232 L HA -0.210 4.129 4.340 -0.002 0.000 0.210 232 L C 2.560 179.444 176.870 0.023 0.000 1.073 232 L CA 1.486 56.371 54.840 0.075 0.000 0.748 232 L CB -0.823 41.285 42.059 0.083 0.000 0.891 232 L HN 0.279 nan 8.230 nan 0.000 0.431 233 V N -0.237 119.688 119.914 0.018 0.000 2.343 233 V HA -0.298 3.821 4.120 -0.002 0.000 0.247 233 V C 2.481 178.570 176.094 -0.008 0.000 1.051 233 V CA 2.021 64.311 62.300 -0.018 0.000 1.036 233 V CB -0.553 31.253 31.823 -0.028 0.000 0.654 233 V HN 0.494 nan 8.190 nan 0.000 0.451 234 E N 0.084 120.296 120.200 0.020 0.000 2.051 234 E HA -0.199 4.150 4.350 -0.002 0.000 0.192 234 E C 2.227 178.830 176.600 0.005 0.000 0.991 234 E CA 1.721 58.136 56.400 0.024 0.000 0.799 234 E CB -0.033 29.708 29.700 0.068 0.000 0.748 234 E HN 0.423 nan 8.360 nan 0.000 0.449 235 V N 0.707 120.619 119.914 -0.003 0.000 2.343 235 V HA -0.248 3.871 4.120 -0.002 0.000 0.247 235 V C 2.359 178.454 176.094 0.002 0.000 1.051 235 V CA 2.144 64.445 62.300 0.003 0.000 1.036 235 V CB -0.713 31.109 31.823 -0.002 0.000 0.654 235 V HN 0.381 nan 8.190 nan 0.000 0.451 236 T N -0.459 114.090 114.554 -0.008 0.000 2.674 236 T HA -0.266 4.083 4.350 -0.002 0.000 0.265 236 T C 1.877 176.545 174.700 -0.053 0.000 1.039 236 T CA 1.891 63.974 62.100 -0.028 0.000 1.150 236 T CB -0.265 68.589 68.868 -0.023 0.000 0.864 236 T HN 0.633 nan 8.240 nan 0.000 0.427 237 E N 0.890 121.066 120.200 -0.041 0.000 2.118 237 E HA -0.191 4.158 4.350 -0.002 0.000 0.195 237 E C 2.431 179.010 176.600 -0.035 0.000 0.992 237 E CA 0.977 57.353 56.400 -0.040 0.000 0.804 237 E CB -0.003 29.678 29.700 -0.031 0.000 0.741 237 E HN 0.362 nan 8.360 nan 0.000 0.458 238 R N -0.198 120.289 120.500 -0.021 0.000 2.083 238 R HA -0.150 4.189 4.340 -0.002 0.000 0.237 238 R C 2.419 178.702 176.300 -0.028 0.000 1.137 238 R CA 1.303 57.402 56.100 -0.002 0.000 0.951 238 R CB -0.330 29.983 30.300 0.021 0.000 0.851 238 R HN 0.207 nan 8.270 nan 0.000 0.434 239 A N 0.435 123.173 122.820 -0.137 0.000 1.898 239 A HA -0.107 4.212 4.320 -0.002 0.000 0.216 239 A C 2.337 179.735 177.584 -0.310 0.000 1.181 239 A CA 1.318 53.083 52.037 -0.453 0.000 0.620 239 A CB -0.519 18.032 19.000 -0.748 0.000 0.819 239 A HN 0.127 nan 8.150 nan 0.000 0.442 240 V N -0.017 119.792 119.914 -0.174 0.000 2.255 240 V HA -0.300 3.819 4.120 -0.002 0.000 0.247 240 V C 3.079 179.136 176.094 -0.062 0.000 1.051 240 V CA 2.142 64.380 62.300 -0.104 0.000 1.018 240 V CB -1.307 30.478 31.823 -0.063 0.000 0.641 240 V HN 0.621 nan 8.190 nan 0.000 0.445 241 A N -0.708 122.095 122.820 -0.028 0.000 1.902 241 A HA -0.301 4.018 4.320 -0.002 0.000 0.217 241 A C 2.118 179.722 177.584 0.035 0.000 1.181 241 A CA 2.423 54.463 52.037 0.005 0.000 0.623 241 A CB -0.787 18.226 19.000 0.022 0.000 0.818 241 A HN 0.778 nan 8.150 nan 0.000 0.443 242 H N 0.158 119.203 119.070 -0.042 0.000 2.343 242 H HA -0.066 4.491 4.556 0.002 0.000 0.303 242 H C 2.280 177.610 175.328 0.004 0.000 1.068 242 H CA 2.429 58.481 56.048 0.007 0.000 1.359 242 H CB -0.226 29.582 29.762 0.076 0.000 1.402 242 H HN 0.493 nan 8.280 nan 0.000 0.515 243 T N -1.513 112.985 114.554 -0.093 0.000 3.055 243 T HA -0.034 4.315 4.350 -0.002 0.000 0.265 243 T C 0.693 175.329 174.700 -0.106 0.000 1.111 243 T CA 0.684 62.709 62.100 -0.124 0.000 1.118 243 T CB -0.236 68.566 68.868 -0.110 0.000 0.909 243 T HN 0.620 nan 8.240 nan 0.000 0.501 244 E N 0.626 120.775 120.200 -0.086 0.000 2.440 244 E HA -0.182 4.167 4.350 -0.002 0.000 0.246 244 E C -0.523 176.055 176.600 -0.037 0.000 1.165 244 E CA 0.327 56.695 56.400 -0.054 0.000 0.726 244 E CB -1.586 28.082 29.700 -0.054 0.000 1.271 244 E HN 0.655 nan 8.360 nan 0.000 0.397 245 K N 1.171 121.547 120.400 -0.039 0.000 2.218 245 K HA 0.075 4.394 4.320 -0.002 0.000 0.276 245 K C 0.833 177.438 176.600 0.009 0.000 1.022 245 K CA 0.112 56.392 56.287 -0.013 0.000 0.946 245 K CB 0.513 33.003 32.500 -0.017 0.000 1.000 245 K HN 0.128 nan 8.250 nan 0.000 0.468 246 D N 2.160 122.581 120.400 0.035 0.000 2.388 246 D HA -0.043 4.596 4.640 -0.002 0.000 0.221 246 D C -0.524 175.828 176.300 0.085 0.000 1.133 246 D CA -0.068 53.961 54.000 0.048 0.000 0.831 246 D CB 0.140 40.969 40.800 0.048 0.000 0.962 246 D HN 0.629 nan 8.370 nan 0.000 0.502 247 E N -0.726 119.537 120.200 0.105 0.000 2.343 247 E HA 0.502 4.851 4.350 -0.002 0.000 0.278 247 E C -1.501 175.196 176.600 0.161 0.000 0.910 247 E CA -1.092 55.411 56.400 0.172 0.000 0.757 247 E CB 2.061 31.941 29.700 0.299 0.000 1.218 247 E HN -0.146 nan 8.360 nan 0.000 0.435 248 V N 1.701 121.733 119.914 0.196 0.000 2.555 248 V HA 0.492 4.611 4.120 -0.002 0.000 0.302 248 V C -0.040 176.225 176.094 0.284 0.000 1.038 248 V CA -0.787 61.649 62.300 0.228 0.000 0.887 248 V CB 1.598 33.564 31.823 0.238 0.000 0.991 248 V HN 0.639 nan 8.190 nan 0.000 0.434 249 V N 3.198 123.243 119.914 0.218 0.000 2.628 249 V HA 0.809 4.928 4.120 -0.002 0.000 0.306 249 V C -0.931 175.256 176.094 0.155 0.000 1.045 249 V CA -0.954 61.427 62.300 0.136 0.000 0.905 249 V CB 1.802 33.694 31.823 0.115 0.000 0.997 249 V HN 0.702 nan 8.190 nan 0.000 0.436 250 L N 6.289 127.564 121.223 0.087 0.000 2.298 250 L HA 0.865 5.204 4.340 -0.002 0.000 0.284 250 L C -0.289 176.624 176.870 0.071 0.000 1.013 250 L CA -0.146 54.778 54.840 0.139 0.000 0.824 250 L CB 1.332 43.545 42.059 0.257 0.000 1.221 250 L HN 0.999 nan 8.230 nan 0.000 0.418 251 V N 2.286 122.252 119.914 0.086 0.000 3.102 251 V HA 1.123 5.242 4.120 -0.002 0.000 0.312 251 V C 0.025 176.175 176.094 0.093 0.000 1.135 251 V CA -0.027 62.318 62.300 0.075 0.000 1.022 251 V CB 1.156 33.013 31.823 0.055 0.000 1.056 251 V HN 1.448 nan 8.190 nan 0.000 0.436 252 G N 0.831 109.649 108.800 0.029 0.000 2.497 252 G HA2 0.362 4.321 3.960 -0.002 0.000 0.686 252 G HA3 0.362 4.321 3.960 -0.002 0.000 0.686 252 G C 0.494 175.439 174.900 0.075 0.000 1.288 252 G CA -0.224 44.900 45.100 0.039 0.000 0.899 252 G HN 1.933 nan 8.290 nan 0.000 0.608 253 G N -1.192 107.665 108.800 0.095 0.000 2.462 253 G HA2 0.089 4.048 3.960 -0.002 0.000 0.220 253 G HA3 0.089 4.048 3.960 -0.002 0.000 0.220 253 G C 1.715 176.655 174.900 0.065 0.000 1.121 253 G CA 2.204 47.363 45.100 0.099 0.000 0.758 253 G HN 1.428 nan 8.290 nan 0.000 0.559 254 V N 1.096 121.017 119.914 0.012 0.000 3.380 254 V HA 0.106 4.224 4.120 -0.002 0.000 0.268 254 V C 2.966 179.046 176.094 -0.023 0.000 1.168 254 V CA 1.027 63.318 62.300 -0.015 0.000 1.156 254 V CB -0.180 31.610 31.823 -0.055 0.000 0.785 254 V HN 0.441 nan 8.190 nan 0.000 0.487 255 A N 0.562 123.388 122.820 0.010 0.000 2.125 255 A HA -0.033 4.286 4.320 -0.002 0.000 0.219 255 A C 2.381 179.986 177.584 0.035 0.000 1.156 255 A CA 1.453 53.502 52.037 0.020 0.000 0.671 255 A CB -0.417 18.615 19.000 0.053 0.000 0.794 255 A HN 0.562 nan 8.150 nan 0.000 0.459 256 A N 0.210 123.063 122.820 0.054 0.000 2.076 256 A HA -0.146 4.173 4.320 -0.002 0.000 0.220 256 A C 1.331 178.919 177.584 0.008 0.000 1.160 256 A CA 0.926 52.984 52.037 0.036 0.000 0.653 256 A CB -0.555 18.462 19.000 0.027 0.000 0.801 256 A HN 0.528 nan 8.150 nan 0.000 0.455 257 N N 0.595 119.294 118.700 -0.001 0.000 2.431 257 N HA 0.043 4.782 4.740 -0.002 0.000 0.265 257 N C 0.121 175.632 175.510 0.001 0.000 1.184 257 N CA 0.157 53.214 53.050 0.011 0.000 0.943 257 N CB 0.297 38.796 38.487 0.020 0.000 1.080 257 N HN 0.395 nan 8.380 nan 0.000 0.477 258 N N 2.471 121.191 118.700 0.032 0.000 2.396 258 N HA -0.118 4.621 4.740 -0.002 0.000 0.180 258 N C 1.472 177.007 175.510 0.042 0.000 1.028 258 N CA 0.524 53.595 53.050 0.035 0.000 0.893 258 N CB 0.109 38.618 38.487 0.036 0.000 0.967 258 N HN 0.464 nan 8.380 nan 0.000 0.440 259 R N 1.058 121.609 120.500 0.084 0.000 2.073 259 R HA 0.062 4.401 4.340 -0.002 0.000 0.229 259 R C 1.794 178.127 176.300 0.055 0.000 1.120 259 R CA 0.783 56.960 56.100 0.128 0.000 0.967 259 R CB -0.792 29.657 30.300 0.249 0.000 0.862 259 R HN 0.224 nan 8.270 nan 0.000 0.436 260 L N 0.803 121.946 121.223 -0.133 0.000 2.046 260 L HA -0.058 4.281 4.340 -0.002 0.000 0.208 260 L C 1.997 178.736 176.870 -0.218 0.000 1.077 260 L CA 1.769 56.347 54.840 -0.435 0.000 0.747 260 L CB -0.434 41.077 42.059 -0.913 0.000 0.896 260 L HN 0.123 nan 8.230 nan 0.000 0.432 261 R N -0.448 119.998 120.500 -0.090 0.000 2.083 261 R HA -0.223 4.116 4.340 -0.002 0.000 0.237 261 R C 2.250 178.501 176.300 -0.081 0.000 1.137 261 R CA 1.789 57.908 56.100 0.032 0.000 0.951 261 R CB -0.496 29.888 30.300 0.140 0.000 0.851 261 R HN 0.557 nan 8.270 nan 0.000 0.434 262 E N 0.759 120.929 120.200 -0.049 0.000 2.051 262 E HA -0.184 4.164 4.350 -0.002 0.000 0.192 262 E C 2.050 178.583 176.600 -0.111 0.000 0.991 262 E CA 1.210 57.577 56.400 -0.054 0.000 0.799 262 E CB 0.037 29.735 29.700 -0.003 0.000 0.748 262 E HN 0.238 nan 8.360 nan 0.000 0.449 263 M N 0.115 119.652 119.600 -0.106 0.000 2.159 263 M HA -0.158 4.321 4.480 -0.002 0.000 0.263 263 M C 2.220 178.393 176.300 -0.210 0.000 1.063 263 M CA 1.134 56.368 55.300 -0.110 0.000 1.110 263 M CB -0.054 32.519 32.600 -0.045 0.000 1.374 263 M HN 0.198 nan 8.290 nan 0.000 0.411 264 L N -0.874 120.136 121.223 -0.355 0.000 2.072 264 L HA -0.167 4.172 4.340 -0.002 0.000 0.205 264 L C 2.635 179.087 176.870 -0.696 0.000 1.079 264 L CA 1.171 55.655 54.840 -0.594 0.000 0.752 264 L CB -0.524 40.991 42.059 -0.905 0.000 0.906 264 L HN 0.217 nan 8.230 nan 0.000 0.436 265 R N 0.111 120.222 120.500 -0.647 0.000 2.091 265 R HA -0.174 4.165 4.340 -0.002 0.000 0.238 265 R C 2.290 178.468 176.300 -0.204 0.000 1.136 265 R CA 1.600 57.488 56.100 -0.354 0.000 0.959 265 R CB -0.465 29.752 30.300 -0.139 0.000 0.856 265 R HN 0.329 nan 8.270 nan 0.000 0.437 266 I N 0.477 120.946 120.570 -0.168 0.000 2.163 266 I HA -0.346 3.823 4.170 -0.002 0.000 0.243 266 I C 2.758 178.806 176.117 -0.113 0.000 1.085 266 I CA 1.171 62.406 61.300 -0.110 0.000 1.347 266 I CB -0.267 37.684 38.000 -0.082 0.000 1.044 266 I HN 0.267 nan 8.210 nan 0.000 0.408 267 M N 0.902 120.414 119.600 -0.147 0.000 2.117 267 M HA -0.190 4.288 4.480 -0.002 0.000 0.262 267 M C 2.565 178.797 176.300 -0.113 0.000 1.065 267 M CA 2.729 57.956 55.300 -0.122 0.000 1.114 267 M CB -0.820 31.699 32.600 -0.135 0.000 1.361 267 M HN 0.428 nan 8.290 nan 0.000 0.408 268 T N -2.388 112.074 114.554 -0.153 0.000 2.857 268 T HA -0.093 4.256 4.350 -0.002 0.000 0.266 268 T C 1.665 176.322 174.700 -0.071 0.000 1.048 268 T CA 1.427 63.465 62.100 -0.104 0.000 1.139 268 T CB -0.453 68.352 68.868 -0.105 0.000 0.874 268 T HN 0.506 nan 8.240 nan 0.000 0.455 269 E N 1.100 121.254 120.200 -0.077 0.000 2.072 269 E HA -0.111 4.237 4.350 -0.002 0.000 0.191 269 E C 1.912 178.487 176.600 -0.041 0.000 0.985 269 E CA 1.216 57.585 56.400 -0.051 0.000 0.801 269 E CB -0.080 29.591 29.700 -0.049 0.000 0.750 269 E HN 0.503 nan 8.360 nan 0.000 0.452 270 D N 0.145 120.517 120.400 -0.046 0.000 2.218 270 D HA -0.116 4.523 4.640 -0.002 0.000 0.204 270 D C 1.394 177.676 176.300 -0.030 0.000 0.976 270 D CA 0.917 54.895 54.000 -0.036 0.000 0.853 270 D CB -0.060 40.717 40.800 -0.039 0.000 0.939 270 D HN 0.096 nan 8.370 nan 0.000 0.481 271 R N -0.307 120.173 120.500 -0.033 0.000 2.317 271 R HA 0.241 4.580 4.340 -0.002 0.000 0.208 271 R C 1.056 177.345 176.300 -0.018 0.000 0.914 271 R CA 0.461 56.546 56.100 -0.025 0.000 1.060 271 R CB 0.331 30.614 30.300 -0.028 0.000 1.015 271 R HN 0.064 nan 8.270 nan 0.000 0.498 272 G N 2.690 111.479 108.800 -0.019 0.000 2.273 272 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.280 272 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.280 272 G C 0.143 175.038 174.900 -0.007 0.000 1.047 272 G CA 0.852 45.944 45.100 -0.012 0.000 0.869 272 G HN 0.504 nan 8.290 nan 0.000 0.502 273 I N -4.714 115.848 120.570 -0.012 0.000 3.294 273 I HA 0.909 5.078 4.170 -0.002 0.000 0.311 273 I C -0.083 176.022 176.117 -0.019 0.000 1.111 273 I CA -1.902 59.397 61.300 -0.001 0.000 0.976 273 I CB 1.555 39.559 38.000 0.007 0.000 1.260 273 I HN -0.095 nan 8.210 nan 0.000 0.474 274 K N 1.096 121.487 120.400 -0.015 0.000 2.118 274 K HA 0.568 4.887 4.320 -0.002 0.000 0.254 274 K C -1.603 174.867 176.600 -0.216 0.000 0.961 274 K CA -0.486 55.709 56.287 -0.153 0.000 0.876 274 K CB 1.847 34.297 32.500 -0.083 0.000 1.077 274 K HN 0.507 nan 8.250 nan 0.000 0.440 275 F N 3.168 122.685 119.950 -0.721 0.000 2.561 275 F HA 0.523 5.048 4.527 -0.003 0.000 0.313 275 F C -1.801 173.516 175.800 -0.806 0.000 1.126 275 F CA -1.003 56.673 58.000 -0.540 0.000 0.918 275 F CB 0.832 39.668 39.000 -0.273 0.000 1.199 275 F HN 0.399 nan 8.300 nan 0.000 0.444 276 F N 4.664 124.184 119.950 -0.716 0.000 2.588 276 F HA 0.753 5.277 4.527 -0.004 0.000 0.310 276 F C -0.986 174.388 175.800 -0.711 0.000 1.082 276 F CA -1.302 56.344 58.000 -0.589 0.000 0.929 276 F CB 2.263 41.120 39.000 -0.238 0.000 1.254 276 F HN 0.196 nan 8.300 nan 0.000 0.455 277 V N 2.900 122.643 119.914 -0.285 0.000 2.525 277 V HA 0.447 4.566 4.120 -0.002 0.000 0.299 277 V C -2.135 173.927 176.094 -0.055 0.000 1.034 277 V CA -1.640 60.556 62.300 -0.174 0.000 0.863 277 V CB 1.748 33.472 31.823 -0.164 0.000 0.999 277 V HN 0.552 nan 8.190 nan 0.000 0.423 278 P HA 0.309 nan 4.420 nan 0.000 0.272 278 P C -2.730 174.556 177.300 -0.023 0.000 1.230 278 P CA -1.346 61.741 63.100 -0.022 0.000 0.788 278 P CB -0.195 31.512 31.700 0.011 0.000 0.949 279 P HA -0.090 nan 4.420 nan 0.000 0.266 279 P C 0.898 178.223 177.300 0.042 0.000 1.186 279 P CA 0.193 63.278 63.100 -0.026 0.000 0.767 279 P CB 0.057 31.701 31.700 -0.093 0.000 0.820 280 Y N 2.383 122.664 120.300 -0.031 0.000 2.096 280 Y HA -0.364 4.185 4.550 -0.002 0.000 0.278 280 Y C 1.643 177.543 175.900 0.000 0.000 1.192 280 Y CA 2.008 60.096 58.100 -0.020 0.000 1.143 280 Y CB -0.336 38.100 38.460 -0.040 0.000 0.963 280 Y HN 0.294 nan 8.280 nan 0.000 0.505 281 D N 0.109 120.372 120.400 -0.228 0.000 2.312 281 D HA -0.064 4.575 4.640 -0.002 0.000 0.211 281 D C 1.614 177.903 176.300 -0.019 0.000 0.964 281 D CA 1.067 54.925 54.000 -0.238 0.000 0.877 281 D CB -0.051 40.769 40.800 0.034 0.000 0.924 281 D HN 0.459 nan 8.370 nan 0.000 0.515 282 L N -0.691 120.520 121.223 -0.021 0.000 2.607 282 L HA 0.126 4.465 4.340 -0.002 0.000 0.228 282 L C 2.014 178.896 176.870 0.021 0.000 1.123 282 L CA -0.124 54.726 54.840 0.016 0.000 0.890 282 L CB 0.529 42.608 42.059 0.033 0.000 1.103 282 L HN 0.090 nan 8.230 nan 0.000 0.468 283 C N 0.309 119.610 119.300 0.000 0.000 2.541 283 C HA 0.100 4.558 4.460 -0.002 0.000 0.284 283 C C 1.910 176.991 174.990 0.152 0.000 1.341 283 C CA -0.211 58.849 59.018 0.070 0.000 1.732 283 C CB -0.181 27.590 27.740 0.052 0.000 2.126 283 C HN 0.458 nan 8.230 nan 0.000 0.505 284 R N 1.625 122.136 120.500 0.018 0.000 2.637 284 R HA 0.296 4.635 4.340 -0.002 0.000 0.269 284 R C -0.721 175.729 176.300 0.250 0.000 1.089 284 R CA -0.169 55.993 56.100 0.103 0.000 1.177 284 R CB -0.035 30.180 30.300 -0.142 0.000 1.091 284 R HN 0.231 nan 8.270 nan 0.000 0.540 285 D N 1.809 122.416 120.400 0.344 0.000 2.581 285 D HA -0.029 4.610 4.640 -0.002 0.000 0.238 285 D C -0.315 176.149 176.300 0.273 0.000 1.145 285 D CA 0.919 55.110 54.000 0.318 0.000 0.866 285 D CB 0.023 41.061 40.800 0.397 0.000 1.151 285 D HN 0.665 nan 8.370 nan 0.000 0.500 286 N N -0.173 118.586 118.700 0.098 0.000 2.591 286 N HA 0.237 4.976 4.740 -0.002 0.000 0.263 286 N C 0.689 176.123 175.510 -0.127 0.000 1.308 286 N CA -0.865 52.194 53.050 0.016 0.000 0.837 286 N CB 1.048 39.599 38.487 0.107 0.000 1.548 286 N HN 0.224 nan 8.380 nan 0.000 0.493 287 G N -0.160 108.506 108.800 -0.223 0.000 2.464 287 G HA2 0.022 3.981 3.960 -0.002 0.000 0.217 287 G HA3 0.022 3.981 3.960 -0.002 0.000 0.217 287 G C 1.329 176.149 174.900 -0.134 0.000 1.138 287 G CA 0.943 45.940 45.100 -0.171 0.000 0.793 287 G HN 0.773 nan 8.290 nan 0.000 0.539 288 A N 1.670 124.414 122.820 -0.127 0.000 1.933 288 A HA -0.054 4.265 4.320 -0.002 0.000 0.218 288 A C 2.406 179.970 177.584 -0.035 0.000 1.175 288 A CA 1.998 53.997 52.037 -0.064 0.000 0.628 288 A CB -0.461 18.520 19.000 -0.033 0.000 0.814 288 A HN 0.574 nan 8.150 nan 0.000 0.444 289 M N -1.070 118.485 119.600 -0.076 0.000 2.159 289 M HA -0.085 4.394 4.480 -0.002 0.000 0.263 289 M C 1.677 177.925 176.300 -0.086 0.000 1.063 289 M CA 1.788 57.034 55.300 -0.089 0.000 1.110 289 M CB -0.624 31.841 32.600 -0.225 0.000 1.374 289 M HN 0.181 nan 8.290 nan 0.000 0.411 290 I N 1.813 122.310 120.570 -0.121 0.000 2.202 290 I HA -0.154 4.015 4.170 -0.002 0.000 0.242 290 I C 3.039 179.086 176.117 -0.118 0.000 1.091 290 I CA 1.631 62.856 61.300 -0.126 0.000 1.368 290 I CB -1.864 36.071 38.000 -0.108 0.000 1.058 290 I HN 0.439 nan 8.210 nan 0.000 0.410 291 A N 0.347 123.115 122.820 -0.086 0.000 1.877 291 A HA -0.285 4.034 4.320 -0.002 0.000 0.216 291 A C 2.398 179.933 177.584 -0.082 0.000 1.186 291 A CA 1.664 53.650 52.037 -0.084 0.000 0.620 291 A CB -1.201 17.763 19.000 -0.060 0.000 0.822 291 A HN 0.478 nan 8.150 nan 0.000 0.443 292 Y N 1.273 121.491 120.300 -0.138 0.000 2.145 292 Y HA -0.188 4.360 4.550 -0.003 0.000 0.286 292 Y C 2.661 178.460 175.900 -0.169 0.000 1.145 292 Y CA 2.406 60.422 58.100 -0.140 0.000 1.148 292 Y CB -0.702 37.681 38.460 -0.128 0.000 0.981 292 Y HN 0.313 nan 8.280 nan 0.000 0.507 293 T N -0.108 114.324 114.554 -0.203 0.000 2.674 293 T HA -0.138 4.211 4.350 -0.002 0.000 0.265 293 T C 2.091 176.493 174.700 -0.496 0.000 1.039 293 T CA 1.514 63.412 62.100 -0.338 0.000 1.150 293 T CB -1.249 67.530 68.868 -0.149 0.000 0.864 293 T HN 0.593 nan 8.240 nan 0.000 0.427 294 G N 1.745 110.332 108.800 -0.355 0.000 2.556 294 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.220 294 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.220 294 G C 1.521 176.226 174.900 -0.325 0.000 1.156 294 G CA 1.303 46.201 45.100 -0.336 0.000 0.766 294 G HN 0.432 nan 8.290 nan 0.000 0.583 295 L N 0.305 121.337 121.223 -0.319 0.000 2.093 295 L HA 0.120 4.459 4.340 -0.002 0.000 0.208 295 L C 2.821 179.492 176.870 -0.331 0.000 1.085 295 L CA 1.438 56.129 54.840 -0.248 0.000 0.755 295 L CB -0.321 41.601 42.059 -0.228 0.000 0.904 295 L HN 0.020 nan 8.230 nan 0.000 0.435 296 R N -0.779 119.381 120.500 -0.566 0.000 2.092 296 R HA -0.084 4.255 4.340 -0.002 0.000 0.231 296 R C 2.120 178.047 176.300 -0.621 0.000 1.119 296 R CA 1.750 57.497 56.100 -0.588 0.000 0.970 296 R CB -0.747 29.113 30.300 -0.733 0.000 0.864 296 R HN 0.457 nan 8.270 nan 0.000 0.440 297 M N -0.835 118.283 119.600 -0.803 0.000 2.099 297 M HA -0.184 4.295 4.480 -0.002 0.000 0.262 297 M C 2.144 178.333 176.300 -0.184 0.000 1.067 297 M CA 1.533 56.443 55.300 -0.651 0.000 1.124 297 M CB -0.498 31.707 32.600 -0.657 0.000 1.353 297 M HN -0.001 nan 8.290 nan 0.000 0.410 298 Y N 1.411 121.559 120.300 -0.254 0.000 2.181 298 Y HA -0.198 4.351 4.550 -0.001 0.000 0.288 298 Y C 1.990 177.836 175.900 -0.091 0.000 1.146 298 Y CA 1.627 59.647 58.100 -0.133 0.000 1.164 298 Y CB -0.279 38.102 38.460 -0.132 0.000 0.982 298 Y HN 0.082 nan 8.280 nan 0.000 0.515 299 K N -0.403 119.857 120.400 -0.234 0.000 2.280 299 K HA -0.027 4.292 4.320 -0.002 0.000 0.202 299 K C 1.857 178.357 176.600 -0.167 0.000 1.047 299 K CA 0.834 56.967 56.287 -0.257 0.000 0.942 299 K CB -0.185 32.220 32.500 -0.160 0.000 0.739 299 K HN 0.343 nan 8.250 nan 0.000 0.457 300 A N 0.102 122.870 122.820 -0.087 0.000 2.275 300 A HA 0.259 4.578 4.320 -0.002 0.000 0.212 300 A C 1.296 178.883 177.584 0.005 0.000 1.201 300 A CA 0.665 52.711 52.037 0.014 0.000 0.843 300 A CB -0.044 19.056 19.000 0.166 0.000 0.873 300 A HN 0.372 nan 8.150 nan 0.000 0.492 301 G N -0.882 107.878 108.800 -0.066 0.000 2.176 301 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.232 301 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.232 301 G C 0.092 175.036 174.900 0.072 0.000 0.986 301 G CA 0.030 45.110 45.100 -0.034 0.000 0.643 301 G HN 0.405 nan 8.290 nan 0.000 0.522 302 I N 2.031 122.675 120.570 0.123 0.000 2.452 302 I HA 0.480 4.649 4.170 -0.002 0.000 0.287 302 I C 0.492 176.793 176.117 0.306 0.000 1.079 302 I CA 0.296 61.724 61.300 0.214 0.000 1.387 302 I CB 1.494 39.635 38.000 0.235 0.000 1.404 302 I HN 0.115 nan 8.210 nan 0.000 0.522 303 S N 6.826 122.723 115.700 0.329 0.000 2.668 303 S HA 0.510 4.979 4.470 -0.002 0.000 0.277 303 S C -0.616 174.208 174.600 0.373 0.000 1.170 303 S CA -0.590 57.812 58.200 0.338 0.000 0.994 303 S CB 0.447 63.833 63.200 0.309 0.000 1.051 303 S HN 0.244 nan 8.310 nan 0.000 0.484 304 F N 3.213 123.198 119.950 0.059 0.000 2.410 304 F HA 0.502 5.028 4.527 -0.003 0.000 0.334 304 F C 1.318 177.149 175.800 0.050 0.000 1.134 304 F CA -0.622 57.414 58.000 0.060 0.000 1.227 304 F CB 0.656 39.703 39.000 0.078 0.000 1.194 304 F HN 0.503 nan 8.300 nan 0.000 0.571 305 R N 2.441 123.019 120.500 0.130 0.000 2.500 305 R HA 0.265 4.604 4.340 -0.002 0.000 0.277 305 R C 1.162 177.532 176.300 0.116 0.000 1.026 305 R CA -0.800 55.350 56.100 0.085 0.000 1.058 305 R CB 0.763 31.073 30.300 0.016 0.000 1.078 305 R HN 0.575 nan 8.270 nan 0.000 0.509 306 L N 2.353 123.629 121.223 0.089 0.000 2.129 306 L HA -0.233 4.106 4.340 -0.002 0.000 0.212 306 L C 2.318 179.235 176.870 0.079 0.000 1.087 306 L CA 1.843 56.734 54.840 0.085 0.000 0.757 306 L CB -0.651 41.434 42.059 0.043 0.000 0.896 306 L HN 0.816 nan 8.230 nan 0.000 0.434 307 E N 0.336 120.564 120.200 0.046 0.000 2.358 307 E HA -0.203 4.146 4.350 -0.002 0.000 0.195 307 E C 1.297 177.914 176.600 0.029 0.000 1.010 307 E CA 0.700 57.118 56.400 0.030 0.000 0.856 307 E CB -0.083 29.621 29.700 0.007 0.000 0.795 307 E HN 0.550 nan 8.360 nan 0.000 0.504 308 E N 0.728 120.941 120.200 0.023 0.000 2.482 308 E HA -0.054 4.295 4.350 -0.002 0.000 0.196 308 E C 1.091 177.827 176.600 0.226 0.000 1.047 308 E CA 1.219 57.595 56.400 -0.039 0.000 0.869 308 E CB 0.117 29.593 29.700 -0.373 0.000 0.836 308 E HN 0.389 nan 8.360 nan 0.000 0.520 309 T N -1.087 113.659 114.554 0.320 0.000 3.223 309 T HA 0.175 4.524 4.350 -0.002 0.000 0.259 309 T C 0.610 175.483 174.700 0.287 0.000 1.015 309 T CA -0.481 61.895 62.100 0.460 0.000 0.908 309 T CB -0.180 68.948 68.868 0.434 0.000 1.054 309 T HN -0.140 nan 8.240 nan 0.000 0.567 310 I N 3.774 124.441 120.570 0.161 0.000 2.683 310 I HA 0.087 4.256 4.170 -0.002 0.000 0.286 310 I C 1.312 177.493 176.117 0.106 0.000 1.175 310 I CA -0.596 60.759 61.300 0.092 0.000 1.429 310 I CB 0.153 38.175 38.000 0.037 0.000 1.371 310 I HN 0.242 nan 8.210 nan 0.000 0.569 311 V N 5.154 125.132 119.914 0.105 0.000 2.901 311 V HA 0.093 4.212 4.120 -0.002 0.000 0.307 311 V C 0.342 176.451 176.094 0.025 0.000 1.084 311 V CA -0.346 62.022 62.300 0.113 0.000 1.184 311 V CB 0.007 31.899 31.823 0.115 0.000 0.941 311 V HN 0.787 nan 8.190 nan 0.000 0.493 312 K N 3.507 123.903 120.400 -0.007 0.000 2.592 312 K HA 0.329 4.648 4.320 -0.002 0.000 0.212 312 K C 0.642 177.283 176.600 0.069 0.000 1.013 312 K CA -0.275 55.971 56.287 -0.068 0.000 1.034 312 K CB 1.375 33.634 32.500 -0.403 0.000 1.292 312 K HN 0.791 nan 8.250 nan 0.000 0.521 313 Q N 1.076 120.921 119.800 0.074 0.000 2.152 313 Q HA -0.170 4.169 4.340 -0.002 0.000 0.206 313 Q C 0.371 176.443 176.000 0.122 0.000 0.985 313 Q CA 1.502 57.362 55.803 0.096 0.000 0.863 313 Q CB -0.064 28.717 28.738 0.071 0.000 0.904 313 Q HN 0.262 nan 8.270 nan 0.000 0.422 314 K N -0.036 120.437 120.400 0.122 0.000 2.861 314 K HA 0.189 4.508 4.320 -0.002 0.000 0.210 314 K C -0.941 175.792 176.600 0.221 0.000 1.112 314 K CA -0.366 56.008 56.287 0.145 0.000 1.076 314 K CB 0.182 32.743 32.500 0.101 0.000 0.853 314 K HN 0.087 nan 8.250 nan 0.000 0.463 315 F N 2.960 122.958 119.950 0.079 0.000 2.549 315 F HA -0.110 4.416 4.527 -0.001 0.000 0.400 315 F C 0.521 176.373 175.800 0.087 0.000 1.011 315 F CA -0.252 57.798 58.000 0.085 0.000 1.148 315 F CB 0.330 39.385 39.000 0.092 0.000 0.993 315 F HN 0.066 nan 8.300 nan 0.000 0.540 316 R N 4.585 125.346 120.500 0.434 0.000 2.340 316 R HA 0.059 4.398 4.340 -0.002 0.000 0.300 316 R C 1.242 177.580 176.300 0.063 0.000 1.069 316 R CA -0.208 56.010 56.100 0.197 0.000 0.984 316 R CB 0.925 31.322 30.300 0.161 0.000 1.003 316 R HN 0.690 nan 8.270 nan 0.000 0.459 317 T N 1.403 115.954 114.554 -0.004 0.000 2.737 317 T HA -0.178 4.170 4.350 -0.002 0.000 0.269 317 T C 1.197 175.905 174.700 0.013 0.000 1.040 317 T CA 2.059 64.128 62.100 -0.052 0.000 1.142 317 T CB -0.208 68.666 68.868 0.009 0.000 0.861 317 T HN 0.704 nan 8.240 nan 0.000 0.456 318 D N 0.815 121.246 120.400 0.051 0.000 2.349 318 D HA -0.019 4.620 4.640 -0.002 0.000 0.224 318 D C 1.462 177.810 176.300 0.081 0.000 1.029 318 D CA 0.304 54.339 54.000 0.058 0.000 0.879 318 D CB -0.354 40.465 40.800 0.031 0.000 0.906 318 D HN 0.368 nan 8.370 nan 0.000 0.528 319 E N -0.267 120.012 120.200 0.133 0.000 2.274 319 E HA 0.022 4.371 4.350 -0.002 0.000 0.194 319 E C 0.029 176.749 176.600 0.201 0.000 0.996 319 E CA 0.300 56.821 56.400 0.200 0.000 0.840 319 E CB 0.604 30.526 29.700 0.371 0.000 0.772 319 E HN 0.126 nan 8.360 nan 0.000 0.491 320 V N 2.137 122.156 119.914 0.174 0.000 2.364 320 V HA 0.092 4.211 4.120 -0.002 0.000 0.272 320 V C -0.029 176.131 176.094 0.111 0.000 1.036 320 V CA -0.290 62.131 62.300 0.201 0.000 0.880 320 V CB 1.267 33.227 31.823 0.229 0.000 0.991 320 V HN 0.062 nan 8.190 nan 0.000 0.460 321 E N 4.704 124.967 120.200 0.104 0.000 2.159 321 E HA 0.150 4.499 4.350 -0.002 0.000 0.272 321 E C -0.202 176.351 176.600 -0.079 0.000 1.138 321 E CA -0.399 56.010 56.400 0.015 0.000 0.915 321 E CB 0.472 30.198 29.700 0.043 0.000 1.028 321 E HN 0.484 nan 8.360 nan 0.000 0.423 322 I N 6.763 127.143 120.570 -0.316 0.000 2.268 322 I HA -0.056 4.113 4.170 -0.002 0.000 0.298 322 I C 1.321 177.037 176.117 -0.669 0.000 1.185 322 I CA 0.321 61.102 61.300 -0.864 0.000 1.548 322 I CB -0.650 36.834 38.000 -0.861 0.000 1.492 322 I HN 0.399 nan 8.210 nan 0.000 0.711 323 V N 1.895 121.613 119.914 -0.326 0.000 3.573 323 V HA -0.016 4.103 4.120 -0.002 0.000 0.270 323 V C 1.223 177.351 176.094 0.057 0.000 1.221 323 V CA 0.306 62.583 62.300 -0.040 0.000 1.163 323 V CB -1.055 30.839 31.823 0.119 0.000 0.847 323 V HN 0.776 nan 8.190 nan 0.000 0.468 324 W N -0.642 120.682 121.300 0.041 0.000 3.005 324 W HA 0.453 5.113 4.660 0.000 0.000 0.374 324 W C 0.919 177.459 176.519 0.035 0.000 1.076 324 W CA -0.674 56.682 57.345 0.018 0.000 1.794 324 W CB -1.003 28.455 29.460 -0.002 0.000 1.113 324 W HN 0.275 nan 8.180 nan 0.000 0.584 325 H N 0.000 118.901 119.070 -0.281 0.000 2.539 325 H HA 0.000 4.554 4.556 -0.004 0.000 0.296 325 H CA 0.000 55.927 56.048 -0.202 0.000 1.023 325 H CB 0.000 29.570 29.762 -0.319 0.000 1.292 325 H HN 0.000 nan 8.280 nan 0.000 0.496