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 2ivp_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 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 L N 0.952 122.151 121.223 -0.039 0.000 2.354 2 L HA 1.031 5.375 4.340 0.007 0.000 0.269 2 L C -0.613 176.205 176.870 -0.087 0.000 1.005 2 L CA -0.822 53.984 54.840 -0.057 0.000 0.819 2 L CB 2.061 44.084 42.059 -0.060 0.000 1.311 2 L HN 0.818 nan 8.230 nan 0.000 0.423 3 A N 2.529 125.296 122.820 -0.088 0.000 2.393 3 A HA 0.755 5.079 4.320 0.007 0.000 0.306 3 A C -1.421 176.101 177.584 -0.103 0.000 1.050 3 A CA -0.451 51.517 52.037 -0.115 0.000 0.724 3 A CB 1.724 20.652 19.000 -0.119 0.000 1.248 3 A HN 0.622 nan 8.150 nan 0.000 0.424 4 L N 2.199 123.353 121.223 -0.114 0.000 2.307 4 L HA 0.791 5.136 4.340 0.007 0.000 0.282 4 L C 0.366 177.185 176.870 -0.085 0.000 1.051 4 L CA 0.250 55.030 54.840 -0.100 0.000 0.804 4 L CB 1.596 43.590 42.059 -0.109 0.000 1.197 4 L HN 0.788 nan 8.230 nan 0.000 0.431 5 G N 5.801 114.554 108.800 -0.078 0.000 2.590 5 G HA2 0.635 4.600 3.960 0.007 0.000 0.310 5 G HA3 0.635 4.600 3.960 0.007 0.000 0.310 5 G C -1.241 173.629 174.900 -0.050 0.000 1.347 5 G CA -0.493 44.570 45.100 -0.062 0.000 0.963 5 G HN 0.574 nan 8.290 nan 0.000 0.494 6 I N 1.430 122.001 120.570 0.002 0.000 2.382 6 I HA 0.320 4.495 4.170 0.007 0.000 0.286 6 I C -0.451 175.694 176.117 0.047 0.000 1.002 6 I CA -0.766 60.541 61.300 0.012 0.000 1.135 6 I CB 2.058 40.079 38.000 0.035 0.000 1.288 6 I HN 0.459 nan 8.210 nan 0.000 0.448 7 E N 5.093 125.296 120.200 0.005 0.000 2.166 7 E HA 0.707 5.061 4.350 0.007 0.000 0.275 7 E C 0.022 176.641 176.600 0.032 0.000 0.941 7 E CA -0.656 55.775 56.400 0.052 0.000 0.784 7 E CB 1.773 31.498 29.700 0.042 0.000 1.115 7 E HN 0.699 nan 8.360 nan 0.000 0.399 8 G N 2.752 111.613 108.800 0.101 0.000 5.569 8 G HA2 -0.018 3.947 3.960 0.007 0.000 0.192 8 G HA3 -0.018 3.947 3.960 0.007 0.000 0.192 8 G C 0.614 175.664 174.900 0.250 0.000 0.708 8 G CA 0.077 45.259 45.100 0.137 0.000 0.628 8 G HN 0.593 nan 8.290 nan 0.000 0.345 9 T N -2.437 112.189 114.554 0.120 0.000 2.821 9 T HA 0.388 4.743 4.350 0.007 0.000 0.267 9 T C 1.544 176.264 174.700 0.033 0.000 1.046 9 T CA 1.907 64.017 62.100 0.016 0.000 1.139 9 T CB 0.328 69.032 68.868 -0.274 0.000 0.871 9 T HN 0.857 nan 8.240 nan 0.000 0.454 10 A N 0.446 123.310 122.820 0.073 0.000 3.671 10 A HA 0.575 4.899 4.320 0.007 0.000 0.178 10 A C 1.251 178.940 177.584 0.175 0.000 0.921 10 A CA -0.153 51.899 52.037 0.024 0.000 1.117 10 A CB -0.464 18.490 19.000 -0.076 0.000 1.632 10 A HN 0.422 nan 8.150 nan 0.000 0.722 11 H N -0.336 118.795 119.070 0.102 0.000 2.529 11 H HA 0.107 4.666 4.556 0.005 0.000 0.277 11 H C -0.219 175.202 175.328 0.155 0.000 0.999 11 H CA 0.701 56.787 56.048 0.063 0.000 1.256 11 H CB 0.176 29.925 29.762 -0.020 0.000 1.402 11 H HN 0.390 nan 8.280 nan 0.000 0.566 12 T N 1.940 116.687 114.554 0.322 0.000 2.799 12 T HA 0.260 4.614 4.350 0.007 0.000 0.286 12 T C -0.456 174.325 174.700 0.135 0.000 0.973 12 T CA -0.597 61.652 62.100 0.249 0.000 1.035 12 T CB 1.772 70.798 68.868 0.262 0.000 0.932 12 T HN -0.000 nan 8.240 nan 0.000 0.469 13 L N 3.450 124.687 121.223 0.024 0.000 2.275 13 L HA 0.738 5.083 4.340 0.007 0.000 0.288 13 L C 0.196 177.046 176.870 -0.033 0.000 1.046 13 L CA 0.174 54.892 54.840 -0.203 0.000 0.805 13 L CB 0.677 42.578 42.059 -0.263 0.000 1.193 13 L HN 0.780 nan 8.230 nan 0.000 0.426 14 G N 5.939 114.680 108.800 -0.098 0.000 2.687 14 G HA2 0.642 4.606 3.960 0.007 0.000 0.301 14 G HA3 0.642 4.606 3.960 0.007 0.000 0.301 14 G C -1.443 173.330 174.900 -0.213 0.000 1.416 14 G CA -0.413 44.558 45.100 -0.215 0.000 1.005 14 G HN 0.550 nan 8.290 nan 0.000 0.509 15 I N 1.645 122.062 120.570 -0.253 0.000 2.436 15 I HA 0.628 4.802 4.170 0.007 0.000 0.289 15 I C 0.542 176.528 176.117 -0.219 0.000 1.010 15 I CA -0.697 60.491 61.300 -0.186 0.000 1.098 15 I CB 2.441 40.364 38.000 -0.128 0.000 1.266 15 I HN 0.578 nan 8.210 nan 0.000 0.434 16 G N 6.549 115.247 108.800 -0.171 0.000 2.519 16 G HA2 0.837 4.801 3.960 0.007 0.000 0.307 16 G HA3 0.837 4.801 3.960 0.007 0.000 0.307 16 G C -1.093 173.744 174.900 -0.104 0.000 1.266 16 G CA -0.505 44.506 45.100 -0.149 0.000 0.970 16 G HN 0.459 nan 8.290 nan 0.000 0.481 17 I N 1.139 121.657 120.570 -0.086 0.000 2.466 17 I HA 0.515 4.689 4.170 0.007 0.000 0.289 17 I C -0.257 175.828 176.117 -0.052 0.000 1.026 17 I CA -1.131 60.126 61.300 -0.072 0.000 1.078 17 I CB 2.078 40.033 38.000 -0.074 0.000 1.249 17 I HN 0.436 nan 8.210 nan 0.000 0.429 18 V N 2.163 122.053 119.914 -0.040 0.000 3.078 18 V HA 0.797 4.921 4.120 0.007 0.000 0.311 18 V C -0.083 176.005 176.094 -0.010 0.000 1.138 18 V CA -0.469 61.821 62.300 -0.016 0.000 1.007 18 V CB 1.699 33.540 31.823 0.030 0.000 1.045 18 V HN 0.809 nan 8.190 nan 0.000 0.432 19 S N 1.236 116.934 115.700 -0.004 0.000 2.677 19 S HA 0.522 4.997 4.470 0.007 0.000 0.290 19 S C 0.687 175.317 174.600 0.051 0.000 1.124 19 S CA 0.127 58.329 58.200 0.003 0.000 1.017 19 S CB 1.217 64.409 63.200 -0.013 0.000 1.215 19 S HN 0.804 nan 8.310 nan 0.000 0.524 20 E N 0.649 120.875 120.200 0.043 0.000 2.204 20 E HA -0.027 4.327 4.350 0.007 0.000 0.194 20 E C 0.689 177.338 176.600 0.082 0.000 0.989 20 E CA 1.391 57.849 56.400 0.096 0.000 0.824 20 E CB -0.092 29.635 29.700 0.044 0.000 0.756 20 E HN 0.585 nan 8.360 nan 0.000 0.477 21 D N -0.796 119.598 120.400 -0.010 0.000 2.422 21 D HA 0.127 4.772 4.640 0.007 0.000 0.218 21 D C 0.263 176.472 176.300 -0.152 0.000 1.047 21 D CA 0.325 54.274 54.000 -0.085 0.000 0.885 21 D CB 0.612 41.374 40.800 -0.063 0.000 1.035 21 D HN -0.055 nan 8.370 nan 0.000 0.502 22 K N 0.513 120.850 120.400 -0.105 0.000 2.375 22 K HA 0.489 4.814 4.320 0.007 0.000 0.249 22 K C -1.143 175.406 176.600 -0.086 0.000 0.942 22 K CA -0.701 55.522 56.287 -0.107 0.000 0.806 22 K CB 3.358 35.821 32.500 -0.063 0.000 1.227 22 K HN -0.303 nan 8.250 nan 0.000 0.430 23 V N 5.138 125.005 119.914 -0.078 0.000 2.432 23 V HA 0.076 4.201 4.120 0.007 0.000 0.271 23 V C 0.713 176.791 176.094 -0.027 0.000 1.046 23 V CA -0.122 62.153 62.300 -0.041 0.000 0.945 23 V CB 1.032 32.850 31.823 -0.009 0.000 0.992 23 V HN 0.715 nan 8.190 nan 0.000 0.471 24 L N 4.474 125.678 121.223 -0.031 0.000 2.221 24 L HA 0.493 4.837 4.340 0.007 0.000 0.202 24 L C 0.970 177.824 176.870 -0.026 0.000 1.074 24 L CA 1.359 56.182 54.840 -0.028 0.000 0.795 24 L CB -0.134 41.904 42.059 -0.036 0.000 0.960 24 L HN 0.778 nan 8.230 nan 0.000 0.458 25 A N -0.969 121.828 122.820 -0.038 0.000 2.549 25 A HA 0.714 5.038 4.320 0.007 0.000 0.297 25 A C -1.285 176.256 177.584 -0.072 0.000 1.061 25 A CA -0.420 51.591 52.037 -0.043 0.000 0.690 25 A CB 1.177 20.145 19.000 -0.052 0.000 1.287 25 A HN -0.011 nan 8.150 nan 0.000 0.402 26 N N 0.503 119.156 118.700 -0.078 0.000 2.664 26 N HA 0.467 5.211 4.740 0.007 0.000 0.268 26 N C -1.429 173.934 175.510 -0.246 0.000 1.222 26 N CA 0.006 52.949 53.050 -0.178 0.000 0.805 26 N CB 1.597 40.049 38.487 -0.060 0.000 1.399 26 N HN 1.175 nan 8.380 nan 0.000 0.547 27 V N 0.110 119.778 119.914 -0.409 0.000 2.823 27 V HA 0.828 4.952 4.120 0.007 0.000 0.312 27 V C -0.729 175.086 176.094 -0.465 0.000 1.072 27 V CA -0.687 61.460 62.300 -0.255 0.000 0.937 27 V CB 1.416 33.194 31.823 -0.074 0.000 1.013 27 V HN 0.224 nan 8.190 nan 0.000 0.430 28 F N 0.756 120.719 119.950 0.021 0.000 2.620 28 F HA 0.810 5.341 4.527 0.007 0.000 0.320 28 F C -0.224 175.616 175.800 0.067 0.000 1.069 28 F CA -0.549 57.474 58.000 0.039 0.000 0.953 28 F CB 2.300 41.325 39.000 0.042 0.000 1.322 28 F HN 0.643 nan 8.300 nan 0.000 0.479 29 D N 0.633 121.222 120.400 0.315 0.000 2.804 29 D HA 0.201 4.845 4.640 0.007 0.000 0.209 29 D C -1.600 174.899 176.300 0.332 0.000 1.314 29 D CA -0.137 54.046 54.000 0.306 0.000 0.894 29 D CB 2.313 43.273 40.800 0.267 0.000 1.615 29 D HN 0.490 nan 8.370 nan 0.000 0.571 30 T N 2.424 117.103 114.554 0.208 0.000 2.867 30 T HA 0.326 4.680 4.350 0.007 0.000 0.282 30 T C 0.236 174.837 174.700 -0.165 0.000 1.000 30 T CA -0.604 61.529 62.100 0.054 0.000 1.042 30 T CB 1.359 70.302 68.868 0.125 0.000 0.973 30 T HN 0.290 nan 8.240 nan 0.000 0.465 31 L N 3.844 124.789 121.223 -0.463 0.000 2.456 31 L HA 0.234 4.578 4.340 0.007 0.000 0.277 31 L C 0.304 177.006 176.870 -0.280 0.000 1.124 31 L CA 0.304 54.841 54.840 -0.505 0.000 0.880 31 L CB -0.291 41.408 42.059 -0.601 0.000 1.192 31 L HN 0.625 nan 8.230 nan 0.000 0.463 32 T N 3.864 118.336 114.554 -0.137 0.000 2.761 32 T HA 0.195 4.549 4.350 0.007 0.000 0.287 32 T C 0.348 174.942 174.700 -0.177 0.000 0.931 32 T CA 0.257 62.302 62.100 -0.092 0.000 1.164 32 T CB -0.624 68.233 68.868 -0.019 0.000 0.876 32 T HN 0.779 nan 8.240 nan 0.000 0.534 33 T N 1.446 115.868 114.554 -0.220 0.000 2.821 33 T HA 0.347 4.701 4.350 0.007 0.000 0.307 33 T C 0.959 175.588 174.700 -0.119 0.000 1.034 33 T CA -1.002 60.957 62.100 -0.235 0.000 0.953 33 T CB 1.349 70.039 68.868 -0.297 0.000 0.968 33 T HN 0.318 nan 8.240 nan 0.000 0.462 34 E N 1.837 121.994 120.200 -0.071 0.000 2.152 34 E HA -0.027 4.327 4.350 0.007 0.000 0.192 34 E C 1.218 177.824 176.600 0.010 0.000 0.983 34 E CA 0.801 57.195 56.400 -0.010 0.000 0.818 34 E CB 0.103 29.795 29.700 -0.013 0.000 0.758 34 E HN 0.430 nan 8.360 nan 0.000 0.467 35 K N 0.115 120.514 120.400 -0.003 0.000 2.458 35 K HA 0.157 4.481 4.320 0.007 0.000 0.194 35 K C 0.496 177.128 176.600 0.052 0.000 1.024 35 K CA 0.485 56.791 56.287 0.032 0.000 1.108 35 K CB 0.187 32.711 32.500 0.039 0.000 0.846 35 K HN 0.229 nan 8.250 nan 0.000 0.518 36 G N -0.224 108.584 108.800 0.013 0.000 2.645 36 G HA2 0.066 4.030 3.960 0.007 0.000 0.239 36 G HA3 0.066 4.030 3.960 0.007 0.000 0.239 36 G C 0.362 175.265 174.900 0.005 0.000 1.331 36 G CA -0.226 44.850 45.100 -0.039 0.000 0.890 36 G HN 0.812 nan 8.290 nan 0.000 0.572 37 G N -2.088 106.695 108.800 -0.030 0.000 2.855 37 G HA2 0.250 4.214 3.960 0.007 0.000 0.352 37 G HA3 0.250 4.214 3.960 0.007 0.000 0.352 37 G C -0.199 174.660 174.900 -0.069 0.000 1.415 37 G CA 0.011 45.070 45.100 -0.069 0.000 0.871 37 G HN 1.751 nan 8.290 nan 0.000 0.543 38 I N 1.107 121.558 120.570 -0.198 0.000 2.336 38 I HA 0.383 4.557 4.170 0.007 0.000 0.292 38 I C -0.076 175.888 176.117 -0.256 0.000 0.991 38 I CA -0.429 60.783 61.300 -0.146 0.000 1.227 38 I CB 1.212 39.115 38.000 -0.161 0.000 1.366 38 I HN 0.519 nan 8.210 nan 0.000 0.466 39 H N 6.725 125.935 119.070 0.233 0.000 2.645 39 H HA 0.281 4.840 4.556 0.005 0.000 0.257 39 H C -1.899 173.480 175.328 0.086 0.000 1.269 39 H CA -1.305 54.806 56.048 0.105 0.000 1.409 39 H CB 1.048 30.821 29.762 0.017 0.000 1.434 39 H HN 0.328 nan 8.280 nan 0.000 0.505 40 P HA -0.202 nan 4.420 nan 0.000 0.215 40 P C 1.248 178.571 177.300 0.039 0.000 1.157 40 P CA 1.427 64.558 63.100 0.052 0.000 0.874 40 P CB 0.491 32.205 31.700 0.023 0.000 0.790 41 K N -0.587 119.841 120.400 0.047 0.000 2.103 41 K HA -0.118 4.207 4.320 0.007 0.000 0.204 41 K C 2.054 178.663 176.600 0.014 0.000 1.052 41 K CA 1.231 57.534 56.287 0.027 0.000 0.945 41 K CB -0.283 32.235 32.500 0.030 0.000 0.722 41 K HN 0.075 nan 8.250 nan 0.000 0.443 42 E N 0.836 121.052 120.200 0.027 0.000 2.110 42 E HA -0.158 4.196 4.350 0.007 0.000 0.193 42 E C 1.815 178.393 176.600 -0.036 0.000 0.988 42 E CA 1.325 57.715 56.400 -0.017 0.000 0.804 42 E CB -0.192 29.466 29.700 -0.071 0.000 0.745 42 E HN 0.314 nan 8.360 nan 0.000 0.458 43 A N 0.883 123.672 122.820 -0.052 0.000 1.898 43 A HA -0.065 4.259 4.320 0.007 0.000 0.216 43 A C 2.370 179.754 177.584 -0.334 0.000 1.181 43 A CA 1.758 53.681 52.037 -0.189 0.000 0.620 43 A CB -0.847 18.088 19.000 -0.109 0.000 0.819 43 A HN 0.289 nan 8.150 nan 0.000 0.442 44 A N -0.029 122.688 122.820 -0.173 0.000 1.940 44 A HA -0.200 4.124 4.320 0.007 0.000 0.219 44 A C 1.908 179.497 177.584 0.009 0.000 1.176 44 A CA 1.742 53.729 52.037 -0.084 0.000 0.631 44 A CB -0.535 18.455 19.000 -0.018 0.000 0.814 44 A HN 0.659 nan 8.150 nan 0.000 0.446 45 E N -1.460 118.750 120.200 0.017 0.000 2.106 45 E HA -0.193 4.161 4.350 0.007 0.000 0.192 45 E C 2.046 178.694 176.600 0.080 0.000 0.984 45 E CA 0.926 57.350 56.400 0.041 0.000 0.806 45 E CB -0.355 29.359 29.700 0.024 0.000 0.750 45 E HN 0.815 nan 8.360 nan 0.000 0.458 46 H N 1.045 120.121 119.070 0.011 0.000 2.353 46 H HA -0.131 4.428 4.556 0.005 0.000 0.300 46 H C 1.710 177.158 175.328 0.200 0.000 1.090 46 H CA 1.764 57.862 56.048 0.082 0.000 1.327 46 H CB 0.010 29.822 29.762 0.083 0.000 1.383 46 H HN 0.395 nan 8.280 nan 0.000 0.508 47 H N -0.490 118.688 119.070 0.180 0.000 2.363 47 H HA -0.003 4.558 4.556 0.009 0.000 0.301 47 H C 2.427 177.770 175.328 0.024 0.000 1.074 47 H CA 0.553 56.676 56.048 0.126 0.000 1.354 47 H CB 0.230 30.084 29.762 0.153 0.000 1.397 47 H HN 0.451 nan 8.280 nan 0.000 0.516 48 A N 1.481 124.389 122.820 0.147 0.000 1.883 48 A HA -0.219 4.105 4.320 0.007 0.000 0.217 48 A C 2.288 179.881 177.584 0.015 0.000 1.186 48 A CA 1.653 53.728 52.037 0.062 0.000 0.624 48 A CB -0.562 18.465 19.000 0.045 0.000 0.822 48 A HN 0.307 nan 8.150 nan 0.000 0.444 49 R N -0.934 119.560 120.500 -0.009 0.000 2.070 49 R HA -0.055 4.289 4.340 0.007 0.000 0.233 49 R C 1.546 177.796 176.300 -0.083 0.000 1.137 49 R CA 1.432 57.501 56.100 -0.051 0.000 0.945 49 R CB -0.247 30.012 30.300 -0.069 0.000 0.845 49 R HN 0.379 nan 8.270 nan 0.000 0.430 50 L N 0.865 122.001 121.223 -0.146 0.000 2.554 50 L HA -0.024 4.321 4.340 0.007 0.000 0.226 50 L C 2.017 178.842 176.870 -0.075 0.000 1.137 50 L CA 0.743 55.493 54.840 -0.150 0.000 0.863 50 L CB -0.742 41.148 42.059 -0.281 0.000 0.985 50 L HN 0.348 nan 8.230 nan 0.000 0.451 51 M N 0.615 120.188 119.600 -0.045 0.000 2.084 51 M HA -0.240 4.244 4.480 0.007 0.000 0.259 51 M C 2.176 178.459 176.300 -0.029 0.000 1.072 51 M CA 2.025 57.307 55.300 -0.029 0.000 1.107 51 M CB -0.289 32.306 32.600 -0.008 0.000 1.299 51 M HN 0.014 nan 8.290 nan 0.000 0.413 52 K N -0.720 119.667 120.400 -0.021 0.000 2.026 52 K HA -0.116 4.208 4.320 0.007 0.000 0.208 52 K C -0.494 176.094 176.600 -0.020 0.000 1.048 52 K CA 1.796 58.074 56.287 -0.015 0.000 0.929 52 K CB -1.668 30.827 32.500 -0.008 0.000 0.713 52 K HN 0.333 nan 8.250 nan 0.000 0.439 53 P HA -0.188 nan 4.420 nan 0.000 0.215 53 P C 1.321 178.607 177.300 -0.023 0.000 1.157 53 P CA 1.294 64.380 63.100 -0.022 0.000 0.874 53 P CB 0.020 31.704 31.700 -0.027 0.000 0.790 54 L N -1.876 119.328 121.223 -0.030 0.000 2.093 54 L HA -0.134 4.210 4.340 0.007 0.000 0.208 54 L C 2.374 179.217 176.870 -0.046 0.000 1.085 54 L CA 0.810 55.629 54.840 -0.035 0.000 0.755 54 L CB -0.855 41.179 42.059 -0.043 0.000 0.904 54 L HN 0.016 nan 8.230 nan 0.000 0.435 55 L N 0.398 121.594 121.223 -0.044 0.000 2.017 55 L HA -0.221 4.123 4.340 0.007 0.000 0.208 55 L C 2.729 179.572 176.870 -0.045 0.000 1.073 55 L CA 1.759 56.570 54.840 -0.049 0.000 0.745 55 L CB -0.665 41.370 42.059 -0.039 0.000 0.894 55 L HN 0.136 nan 8.230 nan 0.000 0.432 56 R N -0.442 120.040 120.500 -0.031 0.000 2.081 56 R HA -0.217 4.128 4.340 0.007 0.000 0.235 56 R C 2.470 178.754 176.300 -0.026 0.000 1.131 56 R CA 1.884 57.969 56.100 -0.025 0.000 0.960 56 R CB -0.279 30.012 30.300 -0.015 0.000 0.856 56 R HN 0.374 nan 8.270 nan 0.000 0.436 57 K N -0.217 120.169 120.400 -0.023 0.000 2.097 57 K HA -0.096 4.228 4.320 0.007 0.000 0.205 57 K C 1.896 178.479 176.600 -0.028 0.000 1.050 57 K CA 1.304 57.581 56.287 -0.018 0.000 0.938 57 K CB -0.121 32.374 32.500 -0.009 0.000 0.718 57 K HN 0.272 nan 8.250 nan 0.000 0.442 58 A N 1.232 124.025 122.820 -0.044 0.000 1.902 58 A HA -0.109 4.215 4.320 0.007 0.000 0.217 58 A C 2.085 179.636 177.584 -0.055 0.000 1.181 58 A CA 1.184 53.185 52.037 -0.059 0.000 0.623 58 A CB -0.493 18.459 19.000 -0.081 0.000 0.818 58 A HN 0.304 nan 8.150 nan 0.000 0.443 59 L N -0.689 120.500 121.223 -0.056 0.000 2.109 59 L HA -0.117 4.227 4.340 0.007 0.000 0.207 59 L C 2.938 179.783 176.870 -0.042 0.000 1.086 59 L CA 1.349 56.154 54.840 -0.058 0.000 0.760 59 L CB -0.361 41.658 42.059 -0.066 0.000 0.910 59 L HN 0.528 nan 8.230 nan 0.000 0.437 60 S N -0.100 115.581 115.700 -0.032 0.000 2.356 60 S HA -0.231 4.244 4.470 0.007 0.000 0.223 60 S C 1.887 176.476 174.600 -0.019 0.000 1.032 60 S CA 1.530 59.717 58.200 -0.021 0.000 1.005 60 S CB -0.149 63.042 63.200 -0.014 0.000 0.867 60 S HN 0.416 nan 8.310 nan 0.000 0.449 61 E N 0.457 120.646 120.200 -0.019 0.000 2.077 61 E HA -0.095 4.259 4.350 0.007 0.000 0.193 61 E C 2.351 178.940 176.600 -0.018 0.000 0.989 61 E CA 1.057 57.449 56.400 -0.013 0.000 0.800 61 E CB -0.315 29.379 29.700 -0.010 0.000 0.746 61 E HN 0.684 nan 8.360 nan 0.000 0.452 62 A N 0.234 123.036 122.820 -0.029 0.000 1.929 62 A HA 0.064 4.388 4.320 0.007 0.000 0.216 62 A C 1.790 179.357 177.584 -0.030 0.000 1.176 62 A CA 1.243 53.261 52.037 -0.033 0.000 0.628 62 A CB -0.483 18.489 19.000 -0.047 0.000 0.816 62 A HN 0.366 nan 8.150 nan 0.000 0.444 63 G N -1.188 107.594 108.800 -0.030 0.000 2.248 63 G HA2 0.038 4.003 3.960 0.007 0.000 0.263 63 G HA3 0.038 4.003 3.960 0.007 0.000 0.263 63 G C 0.092 174.973 174.900 -0.032 0.000 1.082 63 G CA 0.655 45.740 45.100 -0.026 0.000 0.863 63 G HN 1.856 nan 8.290 nan 0.000 0.495 64 V N -3.019 116.870 119.914 -0.043 0.000 3.130 64 V HA 0.978 5.102 4.120 0.007 0.000 0.310 64 V C 0.458 176.513 176.094 -0.064 0.000 1.158 64 V CA -0.139 62.130 62.300 -0.051 0.000 1.029 64 V CB 1.656 33.444 31.823 -0.059 0.000 1.057 64 V HN 1.538 nan 8.190 nan 0.000 0.436 65 S N 1.097 116.756 115.700 -0.068 0.000 2.669 65 S HA 0.529 5.003 4.470 0.007 0.000 0.270 65 S C 0.762 175.266 174.600 -0.160 0.000 1.225 65 S CA -0.534 57.612 58.200 -0.090 0.000 0.991 65 S CB 1.109 64.276 63.200 -0.055 0.000 0.987 65 S HN 0.839 nan 8.310 nan 0.000 0.552 66 L N 0.376 121.436 121.223 -0.271 0.000 2.362 66 L HA -0.033 4.311 4.340 0.007 0.000 0.219 66 L C 1.660 178.285 176.870 -0.408 0.000 1.134 66 L CA 0.985 55.530 54.840 -0.492 0.000 0.807 66 L CB -0.361 41.064 42.059 -1.057 0.000 0.927 66 L HN 0.705 nan 8.230 nan 0.000 0.447 67 D N -0.450 119.825 120.400 -0.208 0.000 2.347 67 D HA -0.118 4.526 4.640 0.007 0.000 0.213 67 D C 1.484 177.746 176.300 -0.064 0.000 0.985 67 D CA 0.590 54.549 54.000 -0.068 0.000 0.879 67 D CB 0.114 40.931 40.800 0.030 0.000 0.919 67 D HN 0.358 nan 8.370 nan 0.000 0.526 68 D N 0.382 120.732 120.400 -0.085 0.000 2.178 68 D HA -0.079 4.565 4.640 0.007 0.000 0.202 68 D C 0.940 177.191 176.300 -0.081 0.000 0.974 68 D CA 0.379 54.338 54.000 -0.069 0.000 0.841 68 D CB 0.640 41.400 40.800 -0.067 0.000 0.953 68 D HN 0.173 nan 8.370 nan 0.000 0.478 69 I N 2.228 122.728 120.570 -0.117 0.000 2.618 69 I HA -0.074 4.100 4.170 0.007 0.000 0.284 69 I C 1.388 177.430 176.117 -0.125 0.000 1.146 69 I CA 0.347 61.570 61.300 -0.128 0.000 1.425 69 I CB 0.647 38.548 38.000 -0.164 0.000 1.383 69 I HN -0.119 nan 8.210 nan 0.000 0.562 70 D N 4.138 124.456 120.400 -0.137 0.000 2.240 70 D HA 0.051 4.695 4.640 0.007 0.000 0.206 70 D C 0.328 176.418 176.300 -0.350 0.000 0.963 70 D CA 1.009 54.905 54.000 -0.174 0.000 0.863 70 D CB 1.103 41.839 40.800 -0.107 0.000 0.973 70 D HN 0.284 nan 8.370 nan 0.000 0.501 71 V N 0.793 120.503 119.914 -0.341 0.000 2.969 71 V HA 0.344 4.468 4.120 0.007 0.000 0.304 71 V C -1.632 174.318 176.094 -0.242 0.000 1.192 71 V CA -0.749 61.298 62.300 -0.421 0.000 0.962 71 V CB 2.487 33.912 31.823 -0.662 0.000 1.045 71 V HN -0.168 nan 8.190 nan 0.000 0.428 72 I N 5.509 125.970 120.570 -0.182 0.000 2.354 72 I HA 0.780 4.954 4.170 0.007 0.000 0.292 72 I C 0.297 176.381 176.117 -0.054 0.000 0.989 72 I CA -0.242 61.000 61.300 -0.096 0.000 1.188 72 I CB 1.743 39.712 38.000 -0.052 0.000 1.342 72 I HN 0.776 nan 8.210 nan 0.000 0.457 73 A N 7.161 129.957 122.820 -0.041 0.000 2.350 73 A HA 0.892 5.216 4.320 0.007 0.000 0.324 73 A C -0.930 176.708 177.584 0.090 0.000 1.118 73 A CA -0.419 51.592 52.037 -0.043 0.000 0.783 73 A CB 0.909 19.823 19.000 -0.143 0.000 1.236 73 A HN 0.654 nan 8.150 nan 0.000 0.457 74 F N 0.600 120.499 119.950 -0.084 0.000 2.599 74 F HA 0.714 5.245 4.527 0.007 0.000 0.311 74 F C 0.213 176.021 175.800 0.014 0.000 1.076 74 F CA -0.734 57.249 58.000 -0.028 0.000 0.937 74 F CB 1.578 40.575 39.000 -0.004 0.000 1.282 74 F HN 0.492 nan 8.300 nan 0.000 0.460 75 S N 1.349 117.092 115.700 0.071 0.000 2.430 75 S HA 0.120 4.595 4.470 0.007 0.000 0.282 75 S C 0.327 174.988 174.600 0.103 0.000 1.186 75 S CA -0.406 57.823 58.200 0.048 0.000 1.060 75 S CB 1.281 64.583 63.200 0.171 0.000 0.966 75 S HN 0.949 nan 8.310 nan 0.000 0.501 76 Q N 2.750 122.543 119.800 -0.012 0.000 2.408 76 Q HA 0.362 4.706 4.340 0.007 0.000 0.205 76 Q C 0.784 176.976 176.000 0.321 0.000 0.919 76 Q CA 0.535 56.423 55.803 0.142 0.000 0.932 76 Q CB 0.100 28.878 28.738 0.068 0.000 1.058 76 Q HN 1.108 nan 8.270 nan 0.000 0.517 77 G N 0.393 109.402 108.800 0.347 0.000 2.369 77 G HA2 -0.014 3.951 3.960 0.007 0.000 0.307 77 G HA3 -0.014 3.951 3.960 0.007 0.000 0.307 77 G C -3.176 171.910 174.900 0.311 0.000 1.327 77 G CA -0.926 44.385 45.100 0.350 0.000 0.963 77 G HN -0.066 nan 8.290 nan 0.000 0.590 78 P HA 0.565 nan 4.420 nan 0.000 0.272 78 P C 0.600 177.964 177.300 0.107 0.000 1.240 78 P CA 1.011 64.239 63.100 0.213 0.000 0.791 78 P CB 1.679 33.487 31.700 0.180 0.000 0.978 79 G N -0.322 108.529 108.800 0.084 0.000 2.356 79 G HA2 0.319 4.283 3.960 0.007 0.000 0.281 79 G HA3 0.319 4.283 3.960 0.007 0.000 0.281 79 G C -1.750 173.173 174.900 0.039 0.000 1.246 79 G CA -0.821 44.297 45.100 0.029 0.000 0.889 79 G HN 0.409 nan 8.290 nan 0.000 0.486 80 L N 2.003 123.243 121.223 0.029 0.000 2.265 80 L HA 0.480 4.824 4.340 0.007 0.000 0.288 80 L C 1.961 178.859 176.870 0.048 0.000 1.058 80 L CA -0.061 54.794 54.840 0.026 0.000 0.809 80 L CB 1.044 43.104 42.059 0.003 0.000 1.179 80 L HN 0.901 nan 8.230 nan 0.000 0.429 81 G N 4.361 113.189 108.800 0.046 0.000 2.719 81 G HA2 -0.251 3.714 3.960 0.007 0.000 0.219 81 G HA3 -0.251 3.714 3.960 0.007 0.000 0.219 81 G C -0.788 174.145 174.900 0.054 0.000 1.234 81 G CA 1.107 46.238 45.100 0.052 0.000 0.788 81 G HN 0.570 nan 8.290 nan 0.000 0.619 82 P HA -0.003 nan 4.420 nan 0.000 0.218 82 P C 2.077 179.402 177.300 0.041 0.000 1.148 82 P CA 2.058 65.178 63.100 0.033 0.000 0.822 82 P CB -0.181 31.531 31.700 0.020 0.000 0.784 83 A N -0.516 122.327 122.820 0.038 0.000 1.872 83 A HA -0.120 4.205 4.320 0.007 0.000 0.214 83 A C 2.207 179.893 177.584 0.171 0.000 1.187 83 A CA 1.229 53.305 52.037 0.065 0.000 0.614 83 A CB -1.607 17.404 19.000 0.018 0.000 0.826 83 A HN 0.087 nan 8.150 nan 0.000 0.442 84 L N -0.932 120.379 121.223 0.147 0.000 2.079 84 L HA -0.214 4.130 4.340 0.007 0.000 0.210 84 L C 2.834 179.794 176.870 0.150 0.000 1.081 84 L CA 1.492 56.437 54.840 0.176 0.000 0.752 84 L CB -0.468 41.692 42.059 0.168 0.000 0.896 84 L HN 0.361 nan 8.230 nan 0.000 0.433 85 R N -0.774 119.788 120.500 0.103 0.000 2.115 85 R HA -0.084 4.260 4.340 0.007 0.000 0.230 85 R C 2.187 178.513 176.300 0.044 0.000 1.111 85 R CA 0.893 57.031 56.100 0.064 0.000 0.976 85 R CB -0.172 30.157 30.300 0.048 0.000 0.870 85 R HN 0.214 nan 8.270 nan 0.000 0.445 86 V N 0.085 120.043 119.914 0.073 0.000 2.488 86 V HA -0.150 3.974 4.120 0.007 0.000 0.246 86 V C 2.214 178.345 176.094 0.061 0.000 1.046 86 V CA 1.191 63.534 62.300 0.071 0.000 1.053 86 V CB -0.025 31.866 31.823 0.114 0.000 0.679 86 V HN 0.087 nan 8.190 nan 0.000 0.458 87 V N 0.481 120.455 119.914 0.100 0.000 2.307 87 V HA -0.227 3.897 4.120 0.007 0.000 0.245 87 V C 2.727 178.782 176.094 -0.064 0.000 1.045 87 V CA 2.042 64.387 62.300 0.075 0.000 1.024 87 V CB -1.030 30.897 31.823 0.174 0.000 0.651 87 V HN 0.545 nan 8.190 nan 0.000 0.449 88 A N -0.238 122.508 122.820 -0.123 0.000 1.902 88 A HA -0.224 4.100 4.320 0.007 0.000 0.217 88 A C 2.398 179.754 177.584 -0.380 0.000 1.181 88 A CA 2.510 54.245 52.037 -0.502 0.000 0.623 88 A CB -1.013 17.823 19.000 -0.273 0.000 0.818 88 A HN 0.507 nan 8.150 nan 0.000 0.443 89 T N 0.441 114.892 114.554 -0.171 0.000 2.684 89 T HA -0.068 4.287 4.350 0.007 0.000 0.267 89 T C 2.225 176.861 174.700 -0.106 0.000 1.036 89 T CA 1.737 63.770 62.100 -0.112 0.000 1.148 89 T CB -0.507 68.331 68.868 -0.050 0.000 0.863 89 T HN 0.609 nan 8.240 nan 0.000 0.436 90 A N 1.415 124.183 122.820 -0.087 0.000 1.902 90 A HA 0.146 4.470 4.320 0.007 0.000 0.217 90 A C 2.643 180.178 177.584 -0.082 0.000 1.181 90 A CA 1.882 53.884 52.037 -0.059 0.000 0.623 90 A CB -1.101 17.880 19.000 -0.031 0.000 0.818 90 A HN 0.517 nan 8.150 nan 0.000 0.443 91 A N -0.300 122.426 122.820 -0.157 0.000 1.898 91 A HA -0.131 4.193 4.320 0.007 0.000 0.216 91 A C 2.238 179.732 177.584 -0.149 0.000 1.181 91 A CA 1.427 53.366 52.037 -0.164 0.000 0.620 91 A CB -0.452 18.370 19.000 -0.297 0.000 0.819 91 A HN 0.532 nan 8.150 nan 0.000 0.442 92 R N -0.568 119.806 120.500 -0.210 0.000 2.120 92 R HA -0.057 4.287 4.340 0.007 0.000 0.234 92 R C 2.350 178.615 176.300 -0.058 0.000 1.123 92 R CA 1.095 57.122 56.100 -0.121 0.000 0.975 92 R CB -0.369 29.852 30.300 -0.131 0.000 0.866 92 R HN 0.521 nan 8.270 nan 0.000 0.446 93 A N 0.875 123.663 122.820 -0.054 0.000 1.968 93 A HA -0.041 4.283 4.320 0.007 0.000 0.217 93 A C 2.085 179.676 177.584 0.011 0.000 1.169 93 A CA 0.830 52.852 52.037 -0.025 0.000 0.638 93 A CB -0.250 18.735 19.000 -0.024 0.000 0.812 93 A HN 0.149 nan 8.150 nan 0.000 0.446 94 L N -0.914 120.332 121.223 0.038 0.000 2.109 94 L HA -0.102 4.242 4.340 0.007 0.000 0.207 94 L C 3.057 180.018 176.870 0.151 0.000 1.086 94 L CA 0.862 55.784 54.840 0.138 0.000 0.760 94 L CB -0.522 41.588 42.059 0.086 0.000 0.910 94 L HN 0.414 nan 8.230 nan 0.000 0.437 95 A N -0.091 122.762 122.820 0.056 0.000 1.902 95 A HA -0.143 4.181 4.320 0.007 0.000 0.217 95 A C 2.329 179.938 177.584 0.041 0.000 1.181 95 A CA 1.797 53.860 52.037 0.043 0.000 0.623 95 A CB -0.765 18.244 19.000 0.015 0.000 0.818 95 A HN 0.178 nan 8.150 nan 0.000 0.443 96 V N 0.110 120.032 119.914 0.013 0.000 2.270 96 V HA -0.253 3.871 4.120 0.007 0.000 0.245 96 V C 2.519 178.585 176.094 -0.047 0.000 1.043 96 V CA 2.341 64.634 62.300 -0.012 0.000 1.014 96 V CB -0.696 31.113 31.823 -0.024 0.000 0.645 96 V HN 0.669 nan 8.190 nan 0.000 0.447 97 K N -0.684 119.664 120.400 -0.085 0.000 2.063 97 K HA -0.201 4.124 4.320 0.007 0.000 0.208 97 K C 1.656 178.011 176.600 -0.408 0.000 1.048 97 K CA 2.049 58.172 56.287 -0.273 0.000 0.928 97 K CB -0.157 32.120 32.500 -0.371 0.000 0.713 97 K HN 0.588 nan 8.250 nan 0.000 0.442 98 Y N -0.032 120.252 120.300 -0.028 0.000 2.555 98 Y HA 0.297 4.851 4.550 0.006 0.000 0.259 98 Y C -0.328 175.555 175.900 -0.028 0.000 1.179 98 Y CA -0.424 57.659 58.100 -0.028 0.000 1.230 98 Y CB 0.546 38.985 38.460 -0.035 0.000 1.146 98 Y HN -0.048 nan 8.280 nan 0.000 0.526 99 R N 0.752 121.290 120.500 0.065 0.000 3.251 99 R HA -0.179 4.165 4.340 0.007 0.000 0.249 99 R C -0.847 175.478 176.300 0.042 0.000 0.949 99 R CA 0.410 56.534 56.100 0.039 0.000 0.645 99 R CB -1.280 29.033 30.300 0.023 0.000 1.065 99 R HN 0.025 nan 8.270 nan 0.000 0.452 100 K N 0.851 121.274 120.400 0.039 0.000 2.118 100 K HA 0.433 4.758 4.320 0.007 0.000 0.254 100 K C -2.023 174.558 176.600 -0.031 0.000 0.961 100 K CA -2.237 54.042 56.287 -0.013 0.000 0.876 100 K CB 0.892 33.371 32.500 -0.035 0.000 1.077 100 K HN -0.079 nan 8.250 nan 0.000 0.440 101 P HA 0.256 nan 4.420 nan 0.000 0.272 101 P C -0.398 176.850 177.300 -0.086 0.000 1.223 101 P CA -0.290 62.775 63.100 -0.059 0.000 0.784 101 P CB 0.881 32.528 31.700 -0.088 0.000 0.923 102 I N 1.338 121.910 120.570 0.003 0.000 2.646 102 I HA 0.502 4.676 4.170 0.007 0.000 0.299 102 I C -1.250 174.830 176.117 -0.061 0.000 1.036 102 I CA -1.155 60.154 61.300 0.015 0.000 1.074 102 I CB 2.215 40.277 38.000 0.104 0.000 1.258 102 I HN 0.083 nan 8.210 nan 0.000 0.430 103 V N 6.225 126.018 119.914 -0.202 0.000 2.686 103 V HA 0.737 4.861 4.120 0.007 0.000 0.306 103 V C -0.146 175.493 176.094 -0.759 0.000 1.065 103 V CA -0.206 61.667 62.300 -0.712 0.000 0.894 103 V CB 1.851 33.339 31.823 -0.558 0.000 1.004 103 V HN 0.848 nan 8.190 nan 0.000 0.424 104 G N 5.149 113.212 108.800 -1.230 0.000 2.325 104 G HA2 0.568 4.532 3.960 0.007 0.000 0.298 104 G HA3 0.568 4.532 3.960 0.007 0.000 0.298 104 G C -0.947 173.646 174.900 -0.511 0.000 1.134 104 G CA -0.302 44.198 45.100 -1.001 0.000 0.876 104 G HN 0.811 nan 8.290 nan 0.000 0.452 105 V N 3.297 122.945 119.914 -0.442 0.000 2.513 105 V HA 0.297 4.422 4.120 0.007 0.000 0.299 105 V C 0.109 176.159 176.094 -0.072 0.000 1.035 105 V CA -1.395 60.785 62.300 -0.201 0.000 0.889 105 V CB 1.795 33.478 31.823 -0.233 0.000 0.988 105 V HN 0.784 nan 8.190 nan 0.000 0.440 106 N N 2.008 120.632 118.700 -0.127 0.000 2.442 106 N HA 0.026 4.770 4.740 0.007 0.000 0.265 106 N C 0.981 176.382 175.510 -0.181 0.000 1.138 106 N CA 0.208 53.040 53.050 -0.364 0.000 0.956 106 N CB 0.766 38.785 38.487 -0.779 0.000 1.067 106 N HN 0.859 nan 8.380 nan 0.000 0.474 107 H N 3.432 122.407 119.070 -0.157 0.000 2.319 107 H HA -0.110 4.451 4.556 0.009 0.000 0.299 107 H C 1.642 176.917 175.328 -0.089 0.000 1.092 107 H CA 2.500 58.504 56.048 -0.073 0.000 1.302 107 H CB 0.101 29.889 29.762 0.043 0.000 1.373 107 H HN 0.683 nan 8.280 nan 0.000 0.497 108 C N -0.107 119.148 119.300 -0.076 0.000 2.440 108 C HA -0.004 4.461 4.460 0.007 0.000 0.278 108 C C 2.876 177.662 174.990 -0.340 0.000 1.295 108 C CA 0.643 59.523 59.018 -0.230 0.000 1.738 108 C CB -0.947 26.806 27.740 0.022 0.000 1.987 108 C HN 0.586 nan 8.230 nan 0.000 0.492 109 I N 1.847 122.229 120.570 -0.315 0.000 2.286 109 I HA -0.196 3.978 4.170 0.007 0.000 0.248 109 I C 2.781 178.741 176.117 -0.262 0.000 1.115 109 I CA 1.548 62.616 61.300 -0.387 0.000 1.392 109 I CB -0.455 37.411 38.000 -0.223 0.000 1.065 109 I HN 0.280 nan 8.210 nan 0.000 0.418 110 A N -0.231 122.447 122.820 -0.237 0.000 1.972 110 A HA -0.231 4.093 4.320 0.007 0.000 0.219 110 A C 2.175 179.598 177.584 -0.268 0.000 1.169 110 A CA 1.388 53.296 52.037 -0.216 0.000 0.635 110 A CB -0.851 17.985 19.000 -0.274 0.000 0.810 110 A HN 0.425 nan 8.150 nan 0.000 0.446 111 H N -0.818 118.009 119.070 -0.405 0.000 2.387 111 H HA -0.067 4.493 4.556 0.006 0.000 0.299 111 H C 2.172 177.368 175.328 -0.220 0.000 1.090 111 H CA 1.905 57.713 56.048 -0.399 0.000 1.332 111 H CB 0.045 29.355 29.762 -0.754 0.000 1.386 111 H HN 0.345 nan 8.280 nan 0.000 0.516 112 V N 0.838 120.691 119.914 -0.101 0.000 2.379 112 V HA -0.110 4.015 4.120 0.007 0.000 0.243 112 V C 2.281 178.420 176.094 0.075 0.000 1.035 112 V CA 1.022 63.308 62.300 -0.023 0.000 1.035 112 V CB -0.105 31.654 31.823 -0.108 0.000 0.673 112 V HN 0.272 nan 8.190 nan 0.000 0.457 113 E N 0.111 120.365 120.200 0.090 0.000 2.160 113 E HA -0.238 4.117 4.350 0.007 0.000 0.195 113 E C 2.091 178.862 176.600 0.286 0.000 0.991 113 E CA 1.255 57.812 56.400 0.260 0.000 0.810 113 E CB -0.392 29.496 29.700 0.314 0.000 0.742 113 E HN 0.523 nan 8.360 nan 0.000 0.466 114 I N 1.668 122.328 120.570 0.149 0.000 2.423 114 I HA -0.228 3.946 4.170 0.007 0.000 0.254 114 I C 2.270 178.423 176.117 0.059 0.000 1.151 114 I CA 1.745 63.053 61.300 0.014 0.000 1.421 114 I CB -0.531 37.476 38.000 0.010 0.000 1.079 114 I HN 0.099 nan 8.210 nan 0.000 0.431 115 T N -2.616 112.041 114.554 0.171 0.000 3.007 115 T HA -0.149 4.205 4.350 0.007 0.000 0.270 115 T C 1.769 176.540 174.700 0.118 0.000 1.107 115 T CA 0.994 63.245 62.100 0.252 0.000 1.118 115 T CB -0.529 68.475 68.868 0.227 0.000 0.889 115 T HN 0.394 nan 8.240 nan 0.000 0.506 116 K N 0.430 120.884 120.400 0.089 0.000 2.365 116 K HA 0.210 4.534 4.320 0.007 0.000 0.199 116 K C 2.157 178.726 176.600 -0.053 0.000 1.045 116 K CA 0.697 57.032 56.287 0.081 0.000 0.962 116 K CB -0.283 32.371 32.500 0.257 0.000 0.759 116 K HN 0.391 nan 8.250 nan 0.000 0.469 117 M N 0.176 119.574 119.600 -0.337 0.000 2.358 117 M HA -0.086 4.399 4.480 0.007 0.000 0.264 117 M C 0.332 176.256 176.300 -0.628 0.000 1.064 117 M CA 1.613 56.537 55.300 -0.627 0.000 1.093 117 M CB 0.199 32.176 32.600 -1.038 0.000 1.401 117 M HN 0.009 nan 8.290 nan 0.000 0.440 118 F N -0.424 119.388 119.950 -0.230 0.000 2.647 118 F HA 0.397 4.928 4.527 0.007 0.000 0.300 118 F C 1.380 176.977 175.800 -0.338 0.000 1.106 118 F CA 0.383 58.222 58.000 -0.269 0.000 1.313 118 F CB 0.334 39.138 39.000 -0.327 0.000 1.007 118 F HN 0.311 nan 8.300 nan 0.000 0.536 119 G N 0.541 109.265 108.800 -0.127 0.000 2.132 119 G HA2 -0.235 3.729 3.960 0.007 0.000 0.234 119 G HA3 -0.235 3.729 3.960 0.007 0.000 0.234 119 G C -0.110 174.714 174.900 -0.126 0.000 0.989 119 G CA -0.110 44.926 45.100 -0.107 0.000 0.676 119 G HN 0.119 nan 8.290 nan 0.000 0.522 120 V N 1.323 121.145 119.914 -0.154 0.000 2.530 120 V HA 0.340 4.464 4.120 0.007 0.000 0.282 120 V C 1.426 177.524 176.094 0.007 0.000 1.048 120 V CA -0.063 62.177 62.300 -0.101 0.000 0.997 120 V CB 1.496 33.248 31.823 -0.118 0.000 0.987 120 V HN 0.217 nan 8.190 nan 0.000 0.477 121 K N 2.515 122.931 120.400 0.027 0.000 2.056 121 K HA 0.127 4.452 4.320 0.007 0.000 0.205 121 K C 0.409 177.071 176.600 0.103 0.000 1.035 121 K CA 0.835 57.167 56.287 0.076 0.000 0.955 121 K CB 0.091 32.628 32.500 0.062 0.000 0.769 121 K HN 0.702 nan 8.250 nan 0.000 0.447 122 D N 0.768 121.207 120.400 0.065 0.000 2.527 122 D HA 0.217 4.861 4.640 0.007 0.000 0.242 122 D C -2.818 173.495 176.300 0.021 0.000 1.285 122 D CA -1.564 52.447 54.000 0.018 0.000 0.886 122 D CB 1.321 42.138 40.800 0.028 0.000 1.402 122 D HN -0.075 nan 8.370 nan 0.000 0.528 123 P HA 0.370 nan 4.420 nan 0.000 0.285 123 P C -0.450 176.899 177.300 0.081 0.000 1.285 123 P CA -0.730 62.414 63.100 0.073 0.000 0.854 123 P CB 1.605 33.367 31.700 0.104 0.000 1.180 124 V N 0.783 120.736 119.914 0.064 0.000 2.488 124 V HA 0.447 4.571 4.120 0.007 0.000 0.277 124 V C 1.091 177.254 176.094 0.114 0.000 1.046 124 V CA 0.209 62.546 62.300 0.062 0.000 0.986 124 V CB 0.466 32.282 31.823 -0.012 0.000 0.989 124 V HN 0.782 nan 8.190 nan 0.000 0.475 125 G N 4.834 113.722 108.800 0.146 0.000 2.335 125 G HA2 0.525 4.490 3.960 0.007 0.000 0.314 125 G HA3 0.525 4.490 3.960 0.007 0.000 0.314 125 G C -0.950 174.039 174.900 0.149 0.000 1.129 125 G CA -0.501 44.687 45.100 0.146 0.000 0.912 125 G HN 0.589 nan 8.290 nan 0.000 0.443 126 L N 4.135 125.445 121.223 0.144 0.000 2.282 126 L HA 0.454 4.798 4.340 0.007 0.000 0.287 126 L C -1.046 175.923 176.870 0.164 0.000 1.075 126 L CA -1.328 53.593 54.840 0.135 0.000 0.839 126 L CB 0.276 42.399 42.059 0.106 0.000 1.219 126 L HN 0.490 nan 8.230 nan 0.000 0.434 127 Y N 6.508 126.813 120.300 0.008 0.000 2.385 127 Y HA 0.596 5.149 4.550 0.006 0.000 0.341 127 Y C -0.972 174.902 175.900 -0.045 0.000 0.965 127 Y CA -1.562 56.507 58.100 -0.052 0.000 1.180 127 Y CB 0.990 39.401 38.460 -0.082 0.000 1.139 127 Y HN 0.375 nan 8.280 nan 0.000 0.502 128 V N 4.140 123.997 119.914 -0.096 0.000 2.443 128 V HA 0.898 5.022 4.120 0.007 0.000 0.293 128 V C -0.446 175.545 176.094 -0.170 0.000 1.021 128 V CA -0.134 62.046 62.300 -0.200 0.000 0.848 128 V CB 0.522 32.294 31.823 -0.086 0.000 0.998 128 V HN 0.853 nan 8.190 nan 0.000 0.424 129 S N 3.074 118.622 115.700 -0.254 0.000 2.998 129 S HA 0.814 5.289 4.470 0.007 0.000 0.321 129 S C 1.074 175.638 174.600 -0.060 0.000 1.171 129 S CA -0.091 58.054 58.200 -0.092 0.000 0.882 129 S CB 1.035 64.219 63.200 -0.027 0.000 1.301 129 S HN 1.215 nan 8.310 nan 0.000 0.629 130 G N 0.390 109.202 108.800 0.020 0.000 2.453 130 G HA2 0.169 4.133 3.960 0.007 0.000 0.215 130 G HA3 0.169 4.133 3.960 0.007 0.000 0.215 130 G C 1.222 176.125 174.900 0.005 0.000 1.201 130 G CA 0.870 45.998 45.100 0.046 0.000 0.784 130 G HN 1.092 nan 8.290 nan 0.000 0.545 131 G N -0.193 108.603 108.800 -0.006 0.000 2.492 131 G HA2 0.157 4.122 3.960 0.007 0.000 0.214 131 G HA3 0.157 4.122 3.960 0.007 0.000 0.214 131 G C 0.591 175.463 174.900 -0.046 0.000 1.147 131 G CA -0.079 45.010 45.100 -0.018 0.000 0.809 131 G HN 0.514 nan 8.290 nan 0.000 0.533 132 N N -0.819 117.801 118.700 -0.134 0.000 2.362 132 N HA 0.638 5.382 4.740 0.007 0.000 0.299 132 N C -1.485 173.797 175.510 -0.381 0.000 1.170 132 N CA -0.384 52.516 53.050 -0.250 0.000 0.825 132 N CB 2.141 40.429 38.487 -0.330 0.000 1.299 132 N HN -0.131 nan 8.380 nan 0.000 0.502 133 T N 1.275 115.670 114.554 -0.265 0.000 3.578 133 T HA 0.274 4.628 4.350 0.007 0.000 0.329 133 T C -1.510 173.151 174.700 -0.065 0.000 0.913 133 T CA -0.579 61.420 62.100 -0.169 0.000 1.029 133 T CB 0.622 69.522 68.868 0.053 0.000 1.045 133 T HN 0.396 nan 8.240 nan 0.000 0.460 134 Q N 1.590 121.355 119.800 -0.058 0.000 2.345 134 Q HA 0.646 4.990 4.340 0.007 0.000 0.275 134 Q C -1.249 174.829 176.000 0.130 0.000 1.063 134 Q CA -1.038 54.808 55.803 0.071 0.000 0.819 134 Q CB 3.321 32.139 28.738 0.134 0.000 1.356 134 Q HN 0.388 nan 8.270 nan 0.000 0.418 135 V N 3.876 123.883 119.914 0.154 0.000 2.347 135 V HA 0.534 4.659 4.120 0.007 0.000 0.280 135 V C -0.432 175.831 176.094 0.282 0.000 1.021 135 V CA -0.534 61.878 62.300 0.186 0.000 0.847 135 V CB 0.816 32.732 31.823 0.154 0.000 0.990 135 V HN 0.567 nan 8.190 nan 0.000 0.444 136 L N 3.235 124.627 121.223 0.281 0.000 2.393 136 L HA 1.151 5.495 4.340 0.007 0.000 0.260 136 L C -0.519 176.603 176.870 0.420 0.000 1.002 136 L CA -0.734 54.333 54.840 0.379 0.000 0.818 136 L CB 2.294 44.511 42.059 0.263 0.000 1.369 136 L HN 0.623 nan 8.230 nan 0.000 0.412 137 A N 1.981 125.129 122.820 0.545 0.000 2.612 137 A HA 0.661 4.986 4.320 0.007 0.000 0.293 137 A C -1.322 176.352 177.584 0.151 0.000 1.075 137 A CA -0.658 51.598 52.037 0.365 0.000 0.680 137 A CB 1.510 20.635 19.000 0.208 0.000 1.279 137 A HN 0.784 nan 8.150 nan 0.000 0.411 138 L N 1.392 122.498 121.223 -0.194 0.000 2.418 138 L HA 0.419 4.763 4.340 0.007 0.000 0.274 138 L C 0.322 177.113 176.870 -0.131 0.000 1.135 138 L CA 0.479 55.073 54.840 -0.411 0.000 0.870 138 L CB 0.593 42.295 42.059 -0.595 0.000 1.154 138 L HN 0.824 nan 8.230 nan 0.000 0.462 139 E N 3.033 123.178 120.200 -0.092 0.000 2.313 139 E HA 0.337 4.691 4.350 0.007 0.000 0.280 139 E C 0.010 176.587 176.600 -0.038 0.000 0.898 139 E CA -0.122 56.276 56.400 -0.003 0.000 0.803 139 E CB 1.487 31.268 29.700 0.135 0.000 1.286 139 E HN 0.721 nan 8.360 nan 0.000 0.401 140 G N 2.922 111.700 108.800 -0.037 0.000 2.272 140 G HA2 -0.173 3.792 3.960 0.007 0.000 0.280 140 G HA3 -0.173 3.792 3.960 0.007 0.000 0.280 140 G C 0.850 175.714 174.900 -0.058 0.000 1.067 140 G CA 0.501 45.580 45.100 -0.035 0.000 0.902 140 G HN 1.525 nan 8.290 nan 0.000 0.500 141 G N -1.241 107.505 108.800 -0.089 0.000 2.162 141 G HA2 -0.017 3.947 3.960 0.007 0.000 0.260 141 G HA3 -0.017 3.947 3.960 0.007 0.000 0.260 141 G C 0.330 175.130 174.900 -0.166 0.000 0.976 141 G CA 1.493 46.524 45.100 -0.115 0.000 0.655 141 G HN 2.262 nan 8.290 nan 0.000 0.533 142 R N -2.239 118.151 120.500 -0.184 0.000 2.716 142 R HA 0.595 4.939 4.340 0.007 0.000 0.271 142 R C -1.101 175.080 176.300 -0.197 0.000 1.028 142 R CA -1.204 54.798 56.100 -0.164 0.000 0.883 142 R CB 0.678 30.949 30.300 -0.049 0.000 1.250 142 R HN 0.075 nan 8.270 nan 0.000 0.465 143 Y N 1.122 121.390 120.300 -0.055 0.000 2.436 143 Y HA 0.270 4.824 4.550 0.008 0.000 0.336 143 Y C 0.663 176.556 175.900 -0.011 0.000 1.049 143 Y CA 0.098 58.190 58.100 -0.014 0.000 1.294 143 Y CB 0.861 39.318 38.460 -0.005 0.000 1.179 143 Y HN 0.294 nan 8.280 nan 0.000 0.520 144 R N 2.842 123.423 120.500 0.134 0.000 2.346 144 R HA 0.555 4.899 4.340 0.007 0.000 0.311 144 R C -1.456 174.830 176.300 -0.023 0.000 0.983 144 R CA -0.704 55.356 56.100 -0.066 0.000 0.880 144 R CB 0.879 30.971 30.300 -0.346 0.000 1.100 144 R HN 0.494 nan 8.270 nan 0.000 0.453 145 V N 6.373 126.248 119.914 -0.064 0.000 2.455 145 V HA 0.126 4.250 4.120 0.007 0.000 0.273 145 V C 0.434 176.462 176.094 -0.111 0.000 1.045 145 V CA 0.179 62.492 62.300 0.021 0.000 0.976 145 V CB 0.879 32.726 31.823 0.040 0.000 0.993 145 V HN 0.812 nan 8.190 nan 0.000 0.475 146 F N 2.496 122.479 119.950 0.055 0.000 2.505 146 F HA 0.453 4.984 4.527 0.007 0.000 0.289 146 F C 1.439 177.247 175.800 0.014 0.000 1.101 146 F CA 0.769 58.788 58.000 0.031 0.000 1.446 146 F CB 0.458 39.486 39.000 0.046 0.000 1.123 146 F HN 0.618 nan 8.300 nan 0.000 0.564 147 G N 0.549 109.466 108.800 0.194 0.000 2.734 147 G HA2 0.516 4.481 3.960 0.007 0.000 0.293 147 G HA3 0.516 4.481 3.960 0.007 0.000 0.293 147 G C -1.541 173.404 174.900 0.074 0.000 1.422 147 G CA -0.668 44.489 45.100 0.095 0.000 1.177 147 G HN 0.102 nan 8.290 nan 0.000 0.565 148 E N -0.081 120.141 120.200 0.037 0.000 2.393 148 E HA 0.691 5.046 4.350 0.007 0.000 0.265 148 E C -0.689 175.912 176.600 0.001 0.000 0.941 148 E CA -0.906 55.513 56.400 0.032 0.000 0.801 148 E CB 1.776 31.498 29.700 0.038 0.000 1.313 148 E HN 0.271 nan 8.360 nan 0.000 0.435 149 T N 0.576 115.143 114.554 0.022 0.000 2.901 149 T HA 0.147 4.502 4.350 0.007 0.000 0.301 149 T C 0.975 175.667 174.700 -0.013 0.000 1.012 149 T CA -0.276 61.829 62.100 0.009 0.000 1.135 149 T CB 0.131 69.079 68.868 0.133 0.000 0.936 149 T HN 0.475 nan 8.240 nan 0.000 0.539 150 L N 3.224 124.413 121.223 -0.056 0.000 2.395 150 L HA 0.130 4.474 4.340 0.007 0.000 0.218 150 L C 1.250 178.113 176.870 -0.011 0.000 1.130 150 L CA 0.774 55.591 54.840 -0.039 0.000 0.826 150 L CB -0.192 41.828 42.059 -0.065 0.000 0.941 150 L HN 0.761 nan 8.230 nan 0.000 0.451 151 D N -0.163 120.243 120.400 0.009 0.000 2.973 151 D HA 0.173 4.817 4.640 0.007 0.000 0.187 151 D C 0.446 176.786 176.300 0.066 0.000 1.467 151 D CA -0.219 53.802 54.000 0.035 0.000 1.515 151 D CB -0.015 40.805 40.800 0.033 0.000 1.182 151 D HN 0.065 nan 8.370 nan 0.000 0.213 152 I N -0.882 119.758 120.570 0.117 0.000 2.750 152 I HA 0.782 4.956 4.170 0.007 0.000 0.308 152 I C 0.591 176.808 176.117 0.167 0.000 1.016 152 I CA -1.517 59.854 61.300 0.118 0.000 1.098 152 I CB 1.934 40.000 38.000 0.110 0.000 1.279 152 I HN 0.142 nan 8.210 nan 0.000 0.454 153 G N 2.234 111.078 108.800 0.072 0.000 2.527 153 G HA2 0.255 4.220 3.960 0.007 0.000 0.248 153 G HA3 0.255 4.220 3.960 0.007 0.000 0.248 153 G C 0.530 175.366 174.900 -0.106 0.000 1.231 153 G CA -0.567 44.539 45.100 0.011 0.000 0.838 153 G HN 0.911 nan 8.290 nan 0.000 0.570 154 I N 1.410 121.796 120.570 -0.306 0.000 2.286 154 I HA -0.099 4.075 4.170 0.007 0.000 0.248 154 I C 2.517 178.499 176.117 -0.226 0.000 1.115 154 I CA 1.877 62.812 61.300 -0.608 0.000 1.392 154 I CB -0.134 37.456 38.000 -0.683 0.000 1.065 154 I HN 0.589 nan 8.210 nan 0.000 0.418 155 G N 0.439 109.174 108.800 -0.109 0.000 2.421 155 G HA2 -0.373 3.591 3.960 0.007 0.000 0.216 155 G HA3 -0.373 3.591 3.960 0.007 0.000 0.216 155 G C 1.413 176.323 174.900 0.016 0.000 1.171 155 G CA 1.096 46.182 45.100 -0.023 0.000 0.775 155 G HN 0.435 nan 8.290 nan 0.000 0.543 156 N N 1.282 119.997 118.700 0.024 0.000 2.120 156 N HA -0.037 4.708 4.740 0.007 0.000 0.188 156 N C 2.384 177.932 175.510 0.064 0.000 1.024 156 N CA 1.773 54.861 53.050 0.064 0.000 0.852 156 N CB -0.464 38.053 38.487 0.051 0.000 1.003 156 N HN 0.250 nan 8.380 nan 0.000 0.424 157 A N 0.484 123.329 122.820 0.042 0.000 1.908 157 A HA -0.084 4.240 4.320 0.007 0.000 0.218 157 A C 2.357 180.013 177.584 0.120 0.000 1.181 157 A CA 1.306 53.411 52.037 0.112 0.000 0.627 157 A CB -0.792 18.263 19.000 0.092 0.000 0.818 157 A HN 0.406 nan 8.150 nan 0.000 0.445 158 I N -0.173 120.432 120.570 0.060 0.000 2.315 158 I HA -0.215 3.959 4.170 0.007 0.000 0.248 158 I C 1.752 177.846 176.117 -0.039 0.000 1.117 158 I CA 1.329 62.604 61.300 -0.042 0.000 1.404 158 I CB -0.411 37.593 38.000 0.008 0.000 1.071 158 I HN 0.237 nan 8.210 nan 0.000 0.419 159 D N 0.485 120.893 120.400 0.013 0.000 2.117 159 D HA -0.123 4.521 4.640 0.007 0.000 0.198 159 D C 2.386 178.718 176.300 0.053 0.000 0.982 159 D CA 1.123 55.153 54.000 0.049 0.000 0.828 159 D CB -0.272 40.638 40.800 0.183 0.000 0.967 159 D HN 0.140 nan 8.370 nan 0.000 0.464 160 V N 0.735 120.688 119.914 0.065 0.000 2.358 160 V HA -0.202 3.923 4.120 0.007 0.000 0.246 160 V C 2.160 178.271 176.094 0.029 0.000 1.047 160 V CA 1.175 63.511 62.300 0.060 0.000 1.035 160 V CB -0.582 31.292 31.823 0.085 0.000 0.658 160 V HN 0.122 nan 8.190 nan 0.000 0.452 161 F N 1.102 120.934 119.950 -0.196 0.000 2.102 161 F HA -0.185 4.346 4.527 0.007 0.000 0.298 161 F C 2.358 177.967 175.800 -0.319 0.000 1.105 161 F CA 1.522 59.320 58.000 -0.337 0.000 1.239 161 F CB -0.250 38.321 39.000 -0.716 0.000 0.991 161 F HN 0.105 nan 8.300 nan 0.000 0.474 162 A N 0.604 123.240 122.820 -0.306 0.000 1.865 162 A HA -0.263 4.061 4.320 0.007 0.000 0.217 162 A C 2.256 179.674 177.584 -0.277 0.000 1.191 162 A CA 1.918 53.755 52.037 -0.332 0.000 0.623 162 A CB -1.000 17.892 19.000 -0.180 0.000 0.826 162 A HN 0.475 nan 8.150 nan 0.000 0.444 163 R N -0.451 119.960 120.500 -0.148 0.000 2.091 163 R HA -0.229 4.115 4.340 0.007 0.000 0.238 163 R C 2.156 178.373 176.300 -0.139 0.000 1.136 163 R CA 2.009 58.056 56.100 -0.088 0.000 0.959 163 R CB -0.228 30.068 30.300 -0.007 0.000 0.856 163 R HN 0.606 nan 8.270 nan 0.000 0.437 164 E N -0.008 120.073 120.200 -0.198 0.000 2.204 164 E HA -0.138 4.216 4.350 0.007 0.000 0.194 164 E C 1.285 177.637 176.600 -0.413 0.000 0.989 164 E CA 0.873 57.144 56.400 -0.214 0.000 0.824 164 E CB -0.013 29.587 29.700 -0.166 0.000 0.756 164 E HN 0.247 nan 8.360 nan 0.000 0.477 165 L N -0.580 120.264 121.223 -0.631 0.000 2.599 165 L HA 0.304 4.648 4.340 0.007 0.000 0.230 165 L C 1.584 178.246 176.870 -0.346 0.000 1.141 165 L CA 1.183 55.581 54.840 -0.737 0.000 0.877 165 L CB 0.070 41.596 42.059 -0.889 0.000 1.009 165 L HN 0.389 nan 8.230 nan 0.000 0.447 166 G N -1.112 107.554 108.800 -0.223 0.000 2.175 166 G HA2 -0.237 3.727 3.960 0.007 0.000 0.244 166 G HA3 -0.237 3.727 3.960 0.007 0.000 0.244 166 G C 0.003 174.839 174.900 -0.105 0.000 0.982 166 G CA -0.127 44.904 45.100 -0.115 0.000 0.641 166 G HN 0.124 nan 8.290 nan 0.000 0.527 167 L N 2.311 123.444 121.223 -0.149 0.000 2.261 167 L HA 0.636 4.981 4.340 0.007 0.000 0.289 167 L C 1.470 178.295 176.870 -0.074 0.000 1.059 167 L CA 0.114 54.883 54.840 -0.118 0.000 0.816 167 L CB 0.568 42.529 42.059 -0.163 0.000 1.191 167 L HN 0.286 nan 8.230 nan 0.000 0.431 168 G N 2.000 110.782 108.800 -0.030 0.000 2.683 168 G HA2 0.080 4.044 3.960 0.007 0.000 0.260 168 G HA3 0.080 4.044 3.960 0.007 0.000 0.260 168 G C -0.460 174.477 174.900 0.062 0.000 1.238 168 G CA -0.441 44.678 45.100 0.032 0.000 0.934 168 G HN 0.378 nan 8.290 nan 0.000 0.534 169 F N 1.158 121.101 119.950 -0.013 0.000 2.443 169 F HA 0.433 4.965 4.527 0.010 0.000 0.353 169 F C -1.438 174.365 175.800 0.005 0.000 1.101 169 F CA -1.665 56.337 58.000 0.003 0.000 1.226 169 F CB 1.052 40.067 39.000 0.025 0.000 1.140 169 F HN 0.145 nan 8.300 nan 0.000 0.557 170 P HA 0.268 nan 4.420 nan 0.000 0.293 170 P C 0.360 177.361 177.300 -0.499 0.000 1.300 170 P CA -0.385 62.078 63.100 -1.061 0.000 0.792 170 P CB 1.417 32.640 31.700 -0.796 0.000 0.925 171 G N 2.519 111.058 108.800 -0.435 0.000 2.448 171 G HA2 -0.133 3.831 3.960 0.007 0.000 0.218 171 G HA3 -0.133 3.831 3.960 0.007 0.000 0.218 171 G C 1.473 176.272 174.900 -0.168 0.000 1.135 171 G CA 0.673 45.645 45.100 -0.213 0.000 0.784 171 G HN 0.597 nan 8.290 nan 0.000 0.543 172 G N 1.871 110.562 108.800 -0.181 0.000 2.545 172 G HA2 -0.173 3.792 3.960 0.007 0.000 0.217 172 G HA3 -0.173 3.792 3.960 0.007 0.000 0.217 172 G C 0.115 174.973 174.900 -0.071 0.000 1.218 172 G CA 1.337 46.380 45.100 -0.096 0.000 0.787 172 G HN 0.415 nan 8.290 nan 0.000 0.571 173 P HA -0.002 nan 4.420 nan 0.000 0.217 173 P C 1.717 178.977 177.300 -0.066 0.000 1.150 173 P CA 1.313 64.362 63.100 -0.085 0.000 0.832 173 P CB -0.006 31.629 31.700 -0.108 0.000 0.787 174 K N -0.570 119.780 120.400 -0.083 0.000 2.026 174 K HA -0.063 4.261 4.320 0.007 0.000 0.208 174 K C 1.981 178.545 176.600 -0.060 0.000 1.048 174 K CA 1.220 57.461 56.287 -0.076 0.000 0.929 174 K CB -0.986 31.455 32.500 -0.097 0.000 0.713 174 K HN 0.003 nan 8.250 nan 0.000 0.439 175 V N 1.898 121.776 119.914 -0.060 0.000 2.407 175 V HA -0.233 3.891 4.120 0.007 0.000 0.248 175 V C 2.351 178.458 176.094 0.023 0.000 1.055 175 V CA 1.752 64.037 62.300 -0.025 0.000 1.049 175 V CB -0.398 31.412 31.823 -0.023 0.000 0.662 175 V HN 0.395 nan 8.190 nan 0.000 0.455 176 E N 0.252 120.469 120.200 0.028 0.000 2.051 176 E HA -0.303 4.051 4.350 0.007 0.000 0.192 176 E C 2.230 178.858 176.600 0.047 0.000 0.991 176 E CA 1.539 57.975 56.400 0.060 0.000 0.799 176 E CB -0.014 29.716 29.700 0.049 0.000 0.748 176 E HN 0.408 nan 8.360 nan 0.000 0.449 177 K N 0.868 121.277 120.400 0.014 0.000 2.002 177 K HA -0.109 4.215 4.320 0.007 0.000 0.209 177 K C 2.153 178.766 176.600 0.021 0.000 1.048 177 K CA 1.282 57.574 56.287 0.009 0.000 0.930 177 K CB -0.589 31.903 32.500 -0.013 0.000 0.714 177 K HN 0.171 nan 8.250 nan 0.000 0.438 178 L N -0.028 121.204 121.223 0.015 0.000 2.043 178 L HA -0.227 4.117 4.340 0.007 0.000 0.212 178 L C 2.375 179.287 176.870 0.069 0.000 1.075 178 L CA 1.528 56.384 54.840 0.026 0.000 0.752 178 L CB -0.651 41.411 42.059 0.005 0.000 0.891 178 L HN 0.324 nan 8.230 nan 0.000 0.432 179 A N -0.393 122.487 122.820 0.100 0.000 1.972 179 A HA -0.219 4.106 4.320 0.007 0.000 0.219 179 A C 2.066 179.766 177.584 0.192 0.000 1.169 179 A CA 1.516 53.661 52.037 0.179 0.000 0.635 179 A CB -0.405 18.697 19.000 0.171 0.000 0.810 179 A HN 0.468 nan 8.150 nan 0.000 0.446 180 E N -0.390 119.881 120.200 0.119 0.000 2.204 180 E HA -0.155 4.199 4.350 0.007 0.000 0.195 180 E C 1.267 177.888 176.600 0.035 0.000 0.990 180 E CA 1.154 57.606 56.400 0.087 0.000 0.821 180 E CB -0.063 29.670 29.700 0.056 0.000 0.750 180 E HN 0.569 nan 8.360 nan 0.000 0.477 181 K N 0.175 120.591 120.400 0.027 0.000 2.387 181 K HA 0.116 4.440 4.320 0.007 0.000 0.198 181 K C 0.462 177.043 176.600 -0.031 0.000 1.022 181 K CA -0.173 56.111 56.287 -0.004 0.000 1.128 181 K CB 1.127 33.631 32.500 0.006 0.000 0.853 181 K HN -0.021 nan 8.250 nan 0.000 0.523 182 G N 0.774 109.543 108.800 -0.052 0.000 2.467 182 G HA2 0.058 4.022 3.960 0.007 0.000 0.257 182 G HA3 0.058 4.022 3.960 0.007 0.000 0.257 182 G C -0.099 174.600 174.900 -0.335 0.000 1.227 182 G CA -0.302 44.721 45.100 -0.127 0.000 0.835 182 G HN 0.228 nan 8.290 nan 0.000 0.556 183 E N -0.361 119.697 120.200 -0.238 0.000 2.606 183 E HA 0.115 4.469 4.350 0.007 0.000 0.224 183 E C 0.284 176.803 176.600 -0.136 0.000 0.930 183 E CA 0.014 56.291 56.400 -0.205 0.000 1.125 183 E CB 0.899 30.547 29.700 -0.088 0.000 1.123 183 E HN 0.397 nan 8.360 nan 0.000 0.522 184 K N 0.893 121.253 120.400 -0.067 0.000 2.541 184 K HA 0.198 4.523 4.320 0.007 0.000 0.250 184 K C -1.774 174.953 176.600 0.213 0.000 0.950 184 K CA -0.700 55.634 56.287 0.078 0.000 0.805 184 K CB 1.446 33.997 32.500 0.085 0.000 1.166 184 K HN -0.106 nan 8.250 nan 0.000 0.430 185 Y N 5.386 125.803 120.300 0.196 0.000 2.359 185 Y HA 0.314 4.868 4.550 0.007 0.000 0.334 185 Y C -0.660 175.302 175.900 0.104 0.000 1.058 185 Y CA -0.079 58.156 58.100 0.226 0.000 1.244 185 Y CB 0.438 39.020 38.460 0.203 0.000 1.187 185 Y HN 0.423 nan 8.280 nan 0.000 0.510 186 I N 7.226 127.420 120.570 -0.626 0.000 2.362 186 I HA 0.166 4.340 4.170 0.007 0.000 0.289 186 I C -0.445 175.228 176.117 -0.741 0.000 0.994 186 I CA -1.051 59.948 61.300 -0.502 0.000 1.158 186 I CB 1.144 38.862 38.000 -0.471 0.000 1.315 186 I HN 0.577 nan 8.210 nan 0.000 0.451 187 E N 8.281 128.288 120.200 -0.322 0.000 2.529 187 E HA 0.135 4.490 4.350 0.007 0.000 0.259 187 E C -1.345 175.157 176.600 -0.165 0.000 0.966 187 E CA 0.434 56.766 56.400 -0.113 0.000 0.937 187 E CB 0.984 30.711 29.700 0.045 0.000 0.923 187 E HN 0.521 nan 8.360 nan 0.000 0.468 188 L N 3.338 124.503 121.223 -0.097 0.000 2.424 188 L HA 0.394 4.738 4.340 0.007 0.000 0.258 188 L C -2.341 174.521 176.870 -0.014 0.000 0.995 188 L CA -2.595 52.186 54.840 -0.099 0.000 0.821 188 L CB 2.329 44.272 42.059 -0.193 0.000 1.383 188 L HN 0.401 nan 8.230 nan 0.000 0.410 189 P HA -0.019 nan 4.420 nan 0.000 0.265 189 P C -1.055 176.269 177.300 0.039 0.000 1.193 189 P CA 0.001 63.108 63.100 0.011 0.000 0.765 189 P CB 0.158 31.846 31.700 -0.020 0.000 0.823 190 Y N 2.051 122.310 120.300 -0.068 0.000 2.480 190 Y HA 0.226 4.781 4.550 0.008 0.000 0.338 190 Y C 1.339 177.168 175.900 -0.118 0.000 1.220 190 Y CA 0.008 58.060 58.100 -0.080 0.000 1.430 190 Y CB 0.594 39.017 38.460 -0.061 0.000 1.311 190 Y HN 0.495 nan 8.280 nan 0.000 0.575 191 A N 4.408 126.855 122.820 -0.621 0.000 2.387 191 A HA 0.359 4.683 4.320 0.007 0.000 0.234 191 A C -0.504 176.740 177.584 -0.568 0.000 1.253 191 A CA -0.078 51.627 52.037 -0.553 0.000 0.894 191 A CB -0.368 18.307 19.000 -0.541 0.000 0.963 191 A HN 0.358 nan 8.150 nan 0.000 0.508 192 V N 1.085 120.693 119.914 -0.510 0.000 2.350 192 V HA 0.298 4.422 4.120 0.007 0.000 0.276 192 V C 0.001 176.038 176.094 -0.095 0.000 1.028 192 V CA -0.388 61.757 62.300 -0.258 0.000 0.860 192 V CB 1.204 32.955 31.823 -0.120 0.000 0.990 192 V HN 0.379 nan 8.190 nan 0.000 0.453 193 K N 4.129 124.461 120.400 -0.113 0.000 2.521 193 K HA 0.579 4.904 4.320 0.007 0.000 0.248 193 K C 0.810 177.383 176.600 -0.045 0.000 0.978 193 K CA 0.473 56.723 56.287 -0.062 0.000 0.947 193 K CB 1.015 33.468 32.500 -0.078 0.000 1.165 193 K HN 0.904 nan 8.250 nan 0.000 0.445 194 G N 3.631 112.420 108.800 -0.018 0.000 2.565 194 G HA2 -0.346 3.618 3.960 0.007 0.000 0.295 194 G HA3 -0.346 3.618 3.960 0.007 0.000 0.295 194 G C 0.653 175.548 174.900 -0.008 0.000 1.165 194 G CA 0.367 45.461 45.100 -0.011 0.000 0.977 194 G HN 0.514 nan 8.290 nan 0.000 0.546 195 M N 1.894 121.489 119.600 -0.009 0.000 2.476 195 M HA 0.238 4.722 4.480 0.007 0.000 0.262 195 M C 0.577 176.872 176.300 -0.009 0.000 1.111 195 M CA 0.811 56.115 55.300 0.006 0.000 1.127 195 M CB -0.729 31.881 32.600 0.017 0.000 1.376 195 M HN 0.423 nan 8.290 nan 0.000 0.465 196 D N 0.248 120.623 120.400 -0.041 0.000 2.384 196 D HA 0.563 5.207 4.640 0.007 0.000 0.250 196 D C -0.493 175.716 176.300 -0.152 0.000 1.029 196 D CA -0.452 53.507 54.000 -0.069 0.000 0.990 196 D CB 2.083 42.847 40.800 -0.059 0.000 1.175 196 D HN 0.017 nan 8.370 nan 0.000 0.532 197 L N 0.349 121.442 121.223 -0.216 0.000 2.322 197 L HA 0.376 4.721 4.340 0.007 0.000 0.279 197 L C 0.292 176.840 176.870 -0.536 0.000 1.036 197 L CA -0.383 54.176 54.840 -0.468 0.000 0.807 197 L CB 1.639 43.353 42.059 -0.574 0.000 1.226 197 L HN 0.156 nan 8.230 nan 0.000 0.433 198 S N 1.356 116.657 115.700 -0.664 0.000 2.756 198 S HA 0.517 4.991 4.470 0.007 0.000 0.303 198 S C -0.031 174.237 174.600 -0.553 0.000 1.135 198 S CA -0.472 57.449 58.200 -0.465 0.000 1.066 198 S CB 0.390 63.444 63.200 -0.244 0.000 1.008 198 S HN 0.450 nan 8.310 nan 0.000 0.482 199 F N 2.425 122.319 119.950 -0.093 0.000 2.731 199 F HA 0.282 4.813 4.527 0.006 0.000 0.298 199 F C 2.501 178.257 175.800 -0.075 0.000 1.106 199 F CA -0.045 57.882 58.000 -0.121 0.000 1.329 199 F CB -0.237 38.706 39.000 -0.095 0.000 1.100 199 F HN 0.577 nan 8.300 nan 0.000 0.592 200 S N 0.324 116.081 115.700 0.095 0.000 2.368 200 S HA -0.130 4.344 4.470 0.007 0.000 0.225 200 S C 2.477 177.103 174.600 0.044 0.000 1.030 200 S CA 1.692 59.938 58.200 0.076 0.000 0.999 200 S CB -0.748 62.480 63.200 0.047 0.000 0.844 200 S HN 0.444 nan 8.310 nan 0.000 0.459 201 G N 1.332 110.133 108.800 0.002 0.000 2.402 201 G HA2 -0.125 3.840 3.960 0.007 0.000 0.216 201 G HA3 -0.125 3.840 3.960 0.007 0.000 0.216 201 G C 1.373 176.264 174.900 -0.015 0.000 1.162 201 G CA 1.019 46.114 45.100 -0.008 0.000 0.777 201 G HN 0.508 nan 8.290 nan 0.000 0.539 202 L N 0.202 121.395 121.223 -0.049 0.000 2.017 202 L HA 0.086 4.430 4.340 0.007 0.000 0.208 202 L C 2.490 179.333 176.870 -0.043 0.000 1.073 202 L CA 1.583 56.354 54.840 -0.115 0.000 0.745 202 L CB -0.696 41.216 42.059 -0.245 0.000 0.894 202 L HN 0.173 nan 8.230 nan 0.000 0.432 203 L N -0.214 121.051 121.223 0.069 0.000 1.989 203 L HA -0.201 4.143 4.340 0.007 0.000 0.211 203 L C 2.700 179.666 176.870 0.159 0.000 1.071 203 L CA 2.715 57.688 54.840 0.222 0.000 0.749 203 L CB -1.378 40.820 42.059 0.231 0.000 0.890 203 L HN 0.659 nan 8.230 nan 0.000 0.431 204 T N -3.460 111.160 114.554 0.110 0.000 2.803 204 T HA -0.227 4.127 4.350 0.007 0.000 0.269 204 T C 1.786 176.542 174.700 0.094 0.000 1.052 204 T CA 1.416 63.576 62.100 0.100 0.000 1.136 204 T CB -0.475 68.436 68.868 0.071 0.000 0.864 204 T HN 0.394 nan 8.240 nan 0.000 0.467 205 E N 1.877 122.115 120.200 0.063 0.000 2.072 205 E HA 0.157 4.511 4.350 0.007 0.000 0.190 205 E C 2.371 179.011 176.600 0.065 0.000 0.982 205 E CA 1.234 57.662 56.400 0.046 0.000 0.803 205 E CB -0.886 28.815 29.700 0.001 0.000 0.755 205 E HN 0.610 nan 8.360 nan 0.000 0.453 206 A N 0.556 123.417 122.820 0.068 0.000 1.908 206 A HA -0.164 4.160 4.320 0.007 0.000 0.218 206 A C 2.315 180.079 177.584 0.301 0.000 1.181 206 A CA 1.643 53.741 52.037 0.101 0.000 0.627 206 A CB -0.753 18.201 19.000 -0.076 0.000 0.818 206 A HN 0.351 nan 8.150 nan 0.000 0.445 207 I N -1.280 119.471 120.570 0.302 0.000 2.252 207 I HA -0.231 3.943 4.170 0.007 0.000 0.245 207 I C 2.706 178.986 176.117 0.272 0.000 1.102 207 I CA 1.537 63.032 61.300 0.326 0.000 1.385 207 I CB -0.353 37.792 38.000 0.241 0.000 1.064 207 I HN 0.337 nan 8.210 nan 0.000 0.414 208 R N 1.474 122.086 120.500 0.187 0.000 2.083 208 R HA -0.188 4.156 4.340 0.007 0.000 0.237 208 R C 2.273 178.672 176.300 0.165 0.000 1.137 208 R CA 1.610 57.796 56.100 0.143 0.000 0.951 208 R CB -0.036 30.326 30.300 0.104 0.000 0.851 208 R HN 0.297 nan 8.270 nan 0.000 0.434 209 K N -0.773 119.741 120.400 0.189 0.000 2.148 209 K HA -0.199 4.125 4.320 0.007 0.000 0.204 209 K C 1.994 178.792 176.600 0.330 0.000 1.050 209 K CA 1.343 57.783 56.287 0.254 0.000 0.942 209 K CB -0.300 32.248 32.500 0.080 0.000 0.724 209 K HN 0.260 nan 8.250 nan 0.000 0.446 210 Y N 2.092 122.505 120.300 0.188 0.000 2.145 210 Y HA -0.158 4.397 4.550 0.007 0.000 0.286 210 Y C 1.919 177.884 175.900 0.108 0.000 1.145 210 Y CA 1.417 59.610 58.100 0.156 0.000 1.148 210 Y CB -0.073 38.457 38.460 0.116 0.000 0.981 210 Y HN -0.131 nan 8.280 nan 0.000 0.507 211 R N 0.047 120.513 120.500 -0.057 0.000 2.237 211 R HA -0.102 4.242 4.340 0.007 0.000 0.219 211 R C 2.505 178.736 176.300 -0.115 0.000 1.080 211 R CA 1.113 57.117 56.100 -0.160 0.000 0.995 211 R CB -0.386 29.917 30.300 0.004 0.000 0.875 211 R HN 0.532 nan 8.270 nan 0.000 0.462 212 S N -0.901 114.782 115.700 -0.029 0.000 2.406 212 S HA -0.002 4.473 4.470 0.007 0.000 0.228 212 S C 1.701 176.255 174.600 -0.078 0.000 1.020 212 S CA 0.918 59.106 58.200 -0.020 0.000 0.965 212 S CB 0.172 63.402 63.200 0.050 0.000 0.798 212 S HN 0.477 nan 8.310 nan 0.000 0.488 213 G N 1.344 110.083 108.800 -0.103 0.000 2.217 213 G HA2 -0.288 3.677 3.960 0.007 0.000 0.246 213 G HA3 -0.288 3.677 3.960 0.007 0.000 0.246 213 G C 0.797 175.624 174.900 -0.122 0.000 0.990 213 G CA 0.428 45.455 45.100 -0.122 0.000 0.627 213 G HN 0.552 nan 8.290 nan 0.000 0.522 214 K N -0.699 119.577 120.400 -0.207 0.000 2.504 214 K HA 0.200 4.524 4.320 0.007 0.000 0.195 214 K C 0.205 176.461 176.600 -0.572 0.000 1.036 214 K CA 0.667 56.676 56.287 -0.463 0.000 0.984 214 K CB 0.015 32.080 32.500 -0.725 0.000 0.788 214 K HN 0.540 nan 8.250 nan 0.000 0.488 215 Y N -0.136 120.176 120.300 0.021 0.000 2.570 215 Y HA 0.348 4.903 4.550 0.007 0.000 0.345 215 Y C 0.052 175.987 175.900 0.058 0.000 1.014 215 Y CA -1.373 56.754 58.100 0.045 0.000 1.063 215 Y CB 1.029 39.531 38.460 0.069 0.000 1.272 215 Y HN -0.324 nan 8.280 nan 0.000 0.477 216 R N 0.889 121.533 120.500 0.240 0.000 2.347 216 R HA 0.134 4.478 4.340 0.007 0.000 0.304 216 R C 1.146 177.561 176.300 0.191 0.000 1.072 216 R CA -0.035 56.164 56.100 0.164 0.000 0.980 216 R CB 1.148 31.518 30.300 0.117 0.000 0.986 216 R HN 0.765 nan 8.270 nan 0.000 0.448 217 V N 3.849 123.868 119.914 0.176 0.000 2.380 217 V HA -0.301 3.823 4.120 0.007 0.000 0.251 217 V C 1.233 177.399 176.094 0.119 0.000 1.063 217 V CA 2.222 64.617 62.300 0.158 0.000 1.055 217 V CB -0.060 31.823 31.823 0.099 0.000 0.657 217 V HN 0.769 nan 8.190 nan 0.000 0.455 218 E N 0.155 120.413 120.200 0.097 0.000 2.106 218 E HA -0.156 4.199 4.350 0.007 0.000 0.192 218 E C 1.960 178.638 176.600 0.131 0.000 0.984 218 E CA 1.554 58.009 56.400 0.091 0.000 0.806 218 E CB -0.343 29.392 29.700 0.058 0.000 0.750 218 E HN 0.684 nan 8.360 nan 0.000 0.458 219 D N -0.138 120.340 120.400 0.129 0.000 2.149 219 D HA -0.057 4.588 4.640 0.007 0.000 0.201 219 D C 1.906 178.292 176.300 0.144 0.000 0.972 219 D CA 0.580 54.666 54.000 0.144 0.000 0.835 219 D CB -0.038 40.834 40.800 0.121 0.000 0.966 219 D HN 0.170 nan 8.370 nan 0.000 0.476 220 L N 0.641 121.944 121.223 0.134 0.000 2.093 220 L HA -0.114 4.230 4.340 0.007 0.000 0.208 220 L C 2.485 179.461 176.870 0.177 0.000 1.085 220 L CA 0.963 55.875 54.840 0.119 0.000 0.755 220 L CB -0.301 41.902 42.059 0.240 0.000 0.904 220 L HN -0.027 nan 8.230 nan 0.000 0.435 221 A N -0.546 122.422 122.820 0.246 0.000 1.877 221 A HA -0.294 4.030 4.320 0.007 0.000 0.216 221 A C 2.183 179.864 177.584 0.162 0.000 1.186 221 A CA 1.614 53.798 52.037 0.244 0.000 0.620 221 A CB -0.937 18.175 19.000 0.186 0.000 0.822 221 A HN 0.479 nan 8.150 nan 0.000 0.443 222 Y N 1.505 121.839 120.300 0.057 0.000 2.128 222 Y HA -0.230 4.324 4.550 0.007 0.000 0.284 222 Y C 2.637 178.556 175.900 0.031 0.000 1.154 222 Y CA 2.036 60.164 58.100 0.046 0.000 1.149 222 Y CB -0.463 38.032 38.460 0.058 0.000 0.976 222 Y HN 0.290 nan 8.280 nan 0.000 0.505 223 S N 0.249 115.916 115.700 -0.056 0.000 2.382 223 S HA -0.190 4.284 4.470 0.007 0.000 0.228 223 S C 1.771 176.225 174.600 -0.244 0.000 1.027 223 S CA 1.271 59.317 58.200 -0.257 0.000 0.991 223 S CB -0.884 62.067 63.200 -0.415 0.000 0.823 223 S HN 0.599 nan 8.310 nan 0.000 0.469 224 F N 2.258 121.994 119.950 -0.356 0.000 2.134 224 F HA -0.169 4.362 4.527 0.007 0.000 0.299 224 F C 2.555 178.064 175.800 -0.486 0.000 1.097 224 F CA 1.526 59.255 58.000 -0.452 0.000 1.264 224 F CB -0.241 38.373 39.000 -0.644 0.000 1.001 224 F HN 0.172 nan 8.300 nan 0.000 0.479 225 Q N -0.140 119.486 119.800 -0.290 0.000 2.046 225 Q HA -0.183 4.161 4.340 0.007 0.000 0.200 225 Q C 2.182 177.736 176.000 -0.743 0.000 0.975 225 Q CA 1.474 56.822 55.803 -0.758 0.000 0.836 225 Q CB -0.230 28.186 28.738 -0.537 0.000 0.896 225 Q HN 0.398 nan 8.270 nan 0.000 0.428 226 E N 0.071 120.006 120.200 -0.441 0.000 2.058 226 E HA -0.155 4.199 4.350 0.007 0.000 0.194 226 E C 2.069 178.576 176.600 -0.155 0.000 0.997 226 E CA 1.650 57.893 56.400 -0.263 0.000 0.801 226 E CB -0.418 29.107 29.700 -0.292 0.000 0.746 226 E HN 0.363 nan 8.360 nan 0.000 0.450 227 T N 1.363 115.823 114.554 -0.157 0.000 2.737 227 T HA -0.081 4.274 4.350 0.007 0.000 0.265 227 T C 2.008 176.583 174.700 -0.209 0.000 1.038 227 T CA 1.538 63.569 62.100 -0.116 0.000 1.144 227 T CB -0.260 68.526 68.868 -0.137 0.000 0.866 227 T HN 0.283 nan 8.240 nan 0.000 0.434 228 A N 1.217 123.824 122.820 -0.356 0.000 1.902 228 A HA 0.018 4.342 4.320 0.007 0.000 0.217 228 A C 1.944 179.582 177.584 0.090 0.000 1.181 228 A CA 1.272 53.188 52.037 -0.201 0.000 0.623 228 A CB -0.782 17.906 19.000 -0.519 0.000 0.818 228 A HN 0.419 nan 8.150 nan 0.000 0.443 229 F N -0.120 119.783 119.950 -0.077 0.000 2.234 229 F HA 0.142 4.673 4.527 0.007 0.000 0.296 229 F C 2.816 178.589 175.800 -0.045 0.000 1.089 229 F CA -0.041 57.929 58.000 -0.051 0.000 1.343 229 F CB -1.311 37.656 39.000 -0.055 0.000 1.040 229 F HN 0.263 nan 8.300 nan 0.000 0.498 230 A N 0.389 123.287 122.820 0.131 0.000 1.948 230 A HA -0.120 4.204 4.320 0.007 0.000 0.220 230 A C 2.491 180.102 177.584 0.045 0.000 1.177 230 A CA 2.086 54.170 52.037 0.079 0.000 0.636 230 A CB -1.194 17.859 19.000 0.089 0.000 0.815 230 A HN 0.286 nan 8.150 nan 0.000 0.449 231 A N -0.327 122.460 122.820 -0.055 0.000 1.898 231 A HA 0.003 4.327 4.320 0.007 0.000 0.216 231 A C 2.162 179.727 177.584 -0.032 0.000 1.181 231 A CA 1.399 53.330 52.037 -0.177 0.000 0.620 231 A CB -0.580 18.191 19.000 -0.381 0.000 0.819 231 A HN 0.475 nan 8.150 nan 0.000 0.442 232 L N -0.499 120.764 121.223 0.066 0.000 2.042 232 L HA -0.179 4.165 4.340 0.007 0.000 0.210 232 L C 2.536 179.428 176.870 0.037 0.000 1.076 232 L CA 1.193 56.082 54.840 0.082 0.000 0.749 232 L CB -0.670 41.458 42.059 0.115 0.000 0.893 232 L HN 0.248 nan 8.230 nan 0.000 0.432 233 V N -0.183 119.748 119.914 0.028 0.000 2.295 233 V HA -0.295 3.830 4.120 0.007 0.000 0.246 233 V C 2.480 178.577 176.094 0.005 0.000 1.049 233 V CA 1.969 64.269 62.300 -0.000 0.000 1.024 233 V CB -0.431 31.386 31.823 -0.009 0.000 0.648 233 V HN 0.484 nan 8.190 nan 0.000 0.447 234 E N -0.047 120.168 120.200 0.024 0.000 2.077 234 E HA -0.186 4.168 4.350 0.007 0.000 0.193 234 E C 2.143 178.756 176.600 0.023 0.000 0.989 234 E CA 1.584 58.005 56.400 0.034 0.000 0.800 234 E CB 0.015 29.764 29.700 0.082 0.000 0.746 234 E HN 0.443 nan 8.360 nan 0.000 0.452 235 V N 0.642 120.566 119.914 0.017 0.000 2.667 235 V HA -0.182 3.942 4.120 0.007 0.000 0.252 235 V C 2.194 178.299 176.094 0.018 0.000 1.065 235 V CA 1.908 64.221 62.300 0.021 0.000 1.083 235 V CB -0.449 31.385 31.823 0.019 0.000 0.692 235 V HN 0.337 nan 8.190 nan 0.000 0.468 236 T N -0.430 114.131 114.554 0.011 0.000 2.770 236 T HA -0.186 4.168 4.350 0.007 0.000 0.263 236 T C 1.867 176.551 174.700 -0.026 0.000 1.039 236 T CA 1.597 63.696 62.100 -0.001 0.000 1.142 236 T CB -0.103 68.770 68.868 0.009 0.000 0.868 236 T HN 0.595 nan 8.240 nan 0.000 0.435 237 E N 1.108 121.296 120.200 -0.020 0.000 2.085 237 E HA -0.166 4.188 4.350 0.007 0.000 0.194 237 E C 2.396 178.980 176.600 -0.026 0.000 0.994 237 E CA 1.013 57.398 56.400 -0.024 0.000 0.801 237 E CB 0.023 29.713 29.700 -0.016 0.000 0.743 237 E HN 0.347 nan 8.360 nan 0.000 0.453 238 R N -0.160 120.331 120.500 -0.015 0.000 2.091 238 R HA -0.138 4.207 4.340 0.007 0.000 0.238 238 R C 2.379 178.654 176.300 -0.042 0.000 1.136 238 R CA 1.199 57.295 56.100 -0.006 0.000 0.959 238 R CB -0.294 30.016 30.300 0.017 0.000 0.856 238 R HN 0.199 nan 8.270 nan 0.000 0.437 239 A N 0.468 123.215 122.820 -0.122 0.000 1.898 239 A HA -0.089 4.236 4.320 0.007 0.000 0.216 239 A C 2.331 179.744 177.584 -0.284 0.000 1.181 239 A CA 1.169 52.989 52.037 -0.362 0.000 0.620 239 A CB -0.484 18.235 19.000 -0.468 0.000 0.819 239 A HN 0.114 nan 8.150 nan 0.000 0.442 240 V N -0.007 119.815 119.914 -0.155 0.000 2.332 240 V HA -0.280 3.844 4.120 0.007 0.000 0.248 240 V C 3.048 179.099 176.094 -0.072 0.000 1.055 240 V CA 2.011 64.251 62.300 -0.099 0.000 1.038 240 V CB -1.163 30.629 31.823 -0.051 0.000 0.651 240 V HN 0.618 nan 8.190 nan 0.000 0.450 241 A N -0.620 122.175 122.820 -0.042 0.000 1.902 241 A HA -0.282 4.043 4.320 0.007 0.000 0.217 241 A C 2.106 179.699 177.584 0.015 0.000 1.181 241 A CA 2.292 54.323 52.037 -0.009 0.000 0.623 241 A CB -0.741 18.265 19.000 0.009 0.000 0.818 241 A HN 0.767 nan 8.150 nan 0.000 0.443 242 H N 0.382 119.410 119.070 -0.070 0.000 2.307 242 H HA -0.089 4.471 4.556 0.007 0.000 0.303 242 H C 2.355 177.660 175.328 -0.037 0.000 1.073 242 H CA 2.765 58.794 56.048 -0.032 0.000 1.338 242 H CB -0.448 29.322 29.762 0.014 0.000 1.389 242 H HN 0.470 nan 8.280 nan 0.000 0.503 243 T N -1.359 113.054 114.554 -0.236 0.000 2.867 243 T HA -0.107 4.247 4.350 0.007 0.000 0.268 243 T C 0.787 175.387 174.700 -0.166 0.000 1.057 243 T CA 1.043 62.999 62.100 -0.240 0.000 1.136 243 T CB -0.277 68.480 68.868 -0.184 0.000 0.874 243 T HN 0.662 nan 8.240 nan 0.000 0.466 244 E N 0.542 120.669 120.200 -0.121 0.000 2.513 244 E HA -0.150 4.205 4.350 0.007 0.000 0.257 244 E C -0.573 175.995 176.600 -0.053 0.000 1.098 244 E CA 0.231 56.586 56.400 -0.075 0.000 0.752 244 E CB -1.586 28.071 29.700 -0.072 0.000 1.324 244 E HN 0.655 nan 8.360 nan 0.000 0.403 245 K N 0.606 120.974 120.400 -0.052 0.000 2.144 245 K HA 0.138 4.462 4.320 0.007 0.000 0.270 245 K C 0.669 177.266 176.600 -0.005 0.000 1.005 245 K CA 0.030 56.301 56.287 -0.026 0.000 0.932 245 K CB 0.534 33.018 32.500 -0.027 0.000 1.021 245 K HN 0.094 nan 8.250 nan 0.000 0.462 246 D N 0.767 121.173 120.400 0.010 0.000 2.328 246 D HA -0.049 4.595 4.640 0.007 0.000 0.221 246 D C -0.461 175.865 176.300 0.043 0.000 1.072 246 D CA -0.056 53.957 54.000 0.021 0.000 0.850 246 D CB 0.082 40.893 40.800 0.019 0.000 0.922 246 D HN 0.542 nan 8.370 nan 0.000 0.516 247 E N -0.825 119.407 120.200 0.054 0.000 2.363 247 E HA 0.485 4.840 4.350 0.007 0.000 0.281 247 E C -1.549 175.119 176.600 0.113 0.000 0.953 247 E CA -1.118 55.337 56.400 0.091 0.000 0.778 247 E CB 1.773 31.519 29.700 0.076 0.000 1.220 247 E HN -0.139 nan 8.360 nan 0.000 0.431 248 V N 1.598 121.624 119.914 0.187 0.000 2.555 248 V HA 0.454 4.578 4.120 0.007 0.000 0.302 248 V C 0.007 176.252 176.094 0.251 0.000 1.038 248 V CA -0.767 61.668 62.300 0.225 0.000 0.887 248 V CB 1.607 33.593 31.823 0.271 0.000 0.991 248 V HN 0.620 nan 8.190 nan 0.000 0.434 249 V N 3.466 123.491 119.914 0.184 0.000 2.667 249 V HA 0.809 4.933 4.120 0.007 0.000 0.308 249 V C -0.846 175.325 176.094 0.128 0.000 1.048 249 V CA -0.930 61.444 62.300 0.122 0.000 0.928 249 V CB 1.765 33.675 31.823 0.145 0.000 1.004 249 V HN 0.682 nan 8.190 nan 0.000 0.444 250 L N 6.113 127.358 121.223 0.036 0.000 2.319 250 L HA 0.870 5.214 4.340 0.007 0.000 0.281 250 L C -0.310 176.572 176.870 0.021 0.000 1.005 250 L CA -0.127 54.758 54.840 0.076 0.000 0.828 250 L CB 1.357 43.500 42.059 0.141 0.000 1.227 250 L HN 0.967 nan 8.230 nan 0.000 0.415 251 V N 1.993 121.955 119.914 0.080 0.000 3.160 251 V HA 1.105 5.230 4.120 0.007 0.000 0.310 251 V C 0.123 176.307 176.094 0.150 0.000 1.181 251 V CA -0.259 62.099 62.300 0.097 0.000 1.047 251 V CB 1.052 32.934 31.823 0.097 0.000 1.068 251 V HN 1.475 nan 8.190 nan 0.000 0.441 252 G N 0.051 108.934 108.800 0.139 0.000 2.662 252 G HA2 0.305 4.270 3.960 0.007 0.000 0.686 252 G HA3 0.305 4.270 3.960 0.007 0.000 0.686 252 G C 0.602 175.596 174.900 0.157 0.000 1.271 252 G CA -0.194 44.983 45.100 0.128 0.000 0.816 252 G HN 2.078 nan 8.290 nan 0.000 0.608 253 G N -1.084 107.815 108.800 0.164 0.000 2.475 253 G HA2 0.045 4.009 3.960 0.007 0.000 0.220 253 G HA3 0.045 4.009 3.960 0.007 0.000 0.220 253 G C 1.794 176.857 174.900 0.271 0.000 1.125 253 G CA 2.209 47.448 45.100 0.231 0.000 0.755 253 G HN 1.486 nan 8.290 nan 0.000 0.565 254 V N 1.152 121.140 119.914 0.123 0.000 3.217 254 V HA 0.062 4.186 4.120 0.007 0.000 0.264 254 V C 3.005 179.102 176.094 0.004 0.000 1.135 254 V CA 1.126 63.450 62.300 0.040 0.000 1.142 254 V CB -0.314 31.503 31.823 -0.011 0.000 0.754 254 V HN 0.451 nan 8.190 nan 0.000 0.484 255 A N 0.364 123.231 122.820 0.079 0.000 2.178 255 A HA 0.008 4.333 4.320 0.007 0.000 0.218 255 A C 2.303 179.880 177.584 -0.012 0.000 1.157 255 A CA 1.429 53.491 52.037 0.042 0.000 0.689 255 A CB -0.369 18.682 19.000 0.085 0.000 0.787 255 A HN 0.557 nan 8.150 nan 0.000 0.465 256 A N -0.053 122.716 122.820 -0.085 0.000 2.119 256 A HA -0.047 4.278 4.320 0.007 0.000 0.217 256 A C 1.237 178.691 177.584 -0.217 0.000 1.153 256 A CA 0.295 52.121 52.037 -0.352 0.000 0.692 256 A CB -0.442 18.064 19.000 -0.823 0.000 0.799 256 A HN 0.520 nan 8.150 nan 0.000 0.458 257 N N 0.776 119.386 118.700 -0.148 0.000 2.438 257 N HA 0.014 4.758 4.740 0.007 0.000 0.267 257 N C 0.161 175.609 175.510 -0.103 0.000 1.222 257 N CA 0.198 53.182 53.050 -0.110 0.000 0.930 257 N CB 0.239 38.652 38.487 -0.124 0.000 1.083 257 N HN 0.430 nan 8.380 nan 0.000 0.476 258 N N 2.347 121.014 118.700 -0.055 0.000 2.331 258 N HA -0.124 4.620 4.740 0.007 0.000 0.180 258 N C 1.556 177.062 175.510 -0.006 0.000 1.019 258 N CA 0.553 53.584 53.050 -0.033 0.000 0.881 258 N CB 0.117 38.590 38.487 -0.022 0.000 0.972 258 N HN 0.456 nan 8.380 nan 0.000 0.435 259 R N 1.110 121.632 120.500 0.035 0.000 2.090 259 R HA 0.035 4.379 4.340 0.007 0.000 0.228 259 R C 1.829 178.133 176.300 0.007 0.000 1.110 259 R CA 0.825 56.978 56.100 0.089 0.000 0.973 259 R CB -0.753 29.681 30.300 0.224 0.000 0.869 259 R HN 0.212 nan 8.270 nan 0.000 0.440 260 L N 0.641 121.738 121.223 -0.210 0.000 2.027 260 L HA -0.045 4.299 4.340 0.007 0.000 0.206 260 L C 2.053 178.796 176.870 -0.213 0.000 1.074 260 L CA 1.747 56.312 54.840 -0.459 0.000 0.745 260 L CB -0.479 40.995 42.059 -0.976 0.000 0.898 260 L HN 0.105 nan 8.230 nan 0.000 0.433 261 R N -0.297 120.138 120.500 -0.107 0.000 2.094 261 R HA -0.268 4.076 4.340 0.007 0.000 0.239 261 R C 2.257 178.522 176.300 -0.058 0.000 1.137 261 R CA 2.022 58.139 56.100 0.027 0.000 0.943 261 R CB -0.649 29.703 30.300 0.085 0.000 0.850 261 R HN 0.573 nan 8.270 nan 0.000 0.433 262 E N 0.688 120.864 120.200 -0.039 0.000 2.065 262 E HA -0.274 4.081 4.350 0.007 0.000 0.201 262 E C 1.991 178.538 176.600 -0.089 0.000 1.016 262 E CA 1.928 58.305 56.400 -0.040 0.000 0.818 262 E CB -0.055 29.645 29.700 0.000 0.000 0.749 262 E HN 0.289 nan 8.360 nan 0.000 0.453 263 M N 0.000 119.548 119.600 -0.087 0.000 2.229 263 M HA -0.126 4.358 4.480 0.007 0.000 0.264 263 M C 2.303 178.491 176.300 -0.186 0.000 1.063 263 M CA 1.054 56.297 55.300 -0.094 0.000 1.114 263 M CB -0.057 32.523 32.600 -0.035 0.000 1.387 263 M HN 0.187 nan 8.290 nan 0.000 0.420 264 L N -0.745 120.292 121.223 -0.310 0.000 2.109 264 L HA -0.148 4.196 4.340 0.007 0.000 0.207 264 L C 2.679 179.108 176.870 -0.735 0.000 1.086 264 L CA 1.110 55.621 54.840 -0.548 0.000 0.760 264 L CB -0.500 41.112 42.059 -0.746 0.000 0.910 264 L HN 0.229 nan 8.230 nan 0.000 0.437 265 R N 0.102 120.198 120.500 -0.674 0.000 2.091 265 R HA -0.172 4.172 4.340 0.007 0.000 0.238 265 R C 2.283 178.460 176.300 -0.205 0.000 1.136 265 R CA 1.588 57.455 56.100 -0.388 0.000 0.959 265 R CB -0.418 29.800 30.300 -0.137 0.000 0.856 265 R HN 0.327 nan 8.270 nan 0.000 0.437 266 I N 0.479 120.951 120.570 -0.163 0.000 2.127 266 I HA -0.353 3.821 4.170 0.007 0.000 0.241 266 I C 2.777 178.833 176.117 -0.101 0.000 1.075 266 I CA 1.203 62.444 61.300 -0.098 0.000 1.334 266 I CB -0.289 37.669 38.000 -0.070 0.000 1.040 266 I HN 0.271 nan 8.210 nan 0.000 0.405 267 M N 0.977 120.498 119.600 -0.131 0.000 2.080 267 M HA -0.225 4.259 4.480 0.007 0.000 0.260 267 M C 2.584 178.827 176.300 -0.096 0.000 1.068 267 M CA 2.871 58.107 55.300 -0.106 0.000 1.109 267 M CB -0.869 31.662 32.600 -0.115 0.000 1.342 267 M HN 0.445 nan 8.290 nan 0.000 0.405 268 T N -2.120 112.351 114.554 -0.138 0.000 2.821 268 T HA -0.120 4.235 4.350 0.007 0.000 0.267 268 T C 1.602 176.283 174.700 -0.031 0.000 1.046 268 T CA 1.602 63.657 62.100 -0.075 0.000 1.139 268 T CB -0.522 68.305 68.868 -0.068 0.000 0.871 268 T HN 0.550 nan 8.240 nan 0.000 0.454 269 E N 1.071 121.248 120.200 -0.039 0.000 2.107 269 E HA -0.083 4.271 4.350 0.007 0.000 0.191 269 E C 1.928 178.520 176.600 -0.014 0.000 0.982 269 E CA 0.994 57.386 56.400 -0.013 0.000 0.809 269 E CB -0.112 29.581 29.700 -0.011 0.000 0.756 269 E HN 0.443 nan 8.360 nan 0.000 0.459 270 D N 0.278 120.663 120.400 -0.026 0.000 2.263 270 D HA -0.110 4.534 4.640 0.007 0.000 0.208 270 D C 1.417 177.708 176.300 -0.016 0.000 0.971 270 D CA 0.908 54.896 54.000 -0.021 0.000 0.867 270 D CB 0.029 40.813 40.800 -0.027 0.000 0.929 270 D HN 0.077 nan 8.370 nan 0.000 0.492 271 R N -1.128 119.362 120.500 -0.016 0.000 2.365 271 R HA 0.235 4.580 4.340 0.007 0.000 0.223 271 R C 1.120 177.419 176.300 -0.001 0.000 0.899 271 R CA 0.492 56.586 56.100 -0.010 0.000 1.059 271 R CB 0.812 31.104 30.300 -0.014 0.000 1.086 271 R HN 0.065 nan 8.270 nan 0.000 0.522 272 G N 2.563 111.365 108.800 0.003 0.000 2.176 272 G HA2 -0.265 3.700 3.960 0.007 0.000 0.252 272 G HA3 -0.265 3.700 3.960 0.007 0.000 0.252 272 G C 0.167 175.080 174.900 0.021 0.000 1.024 272 G CA 0.662 45.769 45.100 0.012 0.000 0.755 272 G HN 0.439 nan 8.290 nan 0.000 0.507 273 I N -3.491 117.095 120.570 0.028 0.000 2.750 273 I HA 0.813 4.987 4.170 0.007 0.000 0.308 273 I C 0.405 176.570 176.117 0.080 0.000 1.016 273 I CA -1.693 59.634 61.300 0.045 0.000 1.098 273 I CB 1.190 39.213 38.000 0.039 0.000 1.279 273 I HN -0.086 nan 8.210 nan 0.000 0.454 274 K N 2.037 122.496 120.400 0.097 0.000 2.276 274 K HA 0.373 4.697 4.320 0.007 0.000 0.259 274 K C -1.161 175.590 176.600 0.251 0.000 1.001 274 K CA 0.064 56.436 56.287 0.142 0.000 0.927 274 K CB 0.558 33.122 32.500 0.106 0.000 0.969 274 K HN 0.506 nan 8.250 nan 0.000 0.490 275 F N 2.325 122.322 119.950 0.078 0.000 2.574 275 F HA 0.503 5.034 4.527 0.007 0.000 0.313 275 F C -1.852 174.044 175.800 0.160 0.000 1.130 275 F CA -1.307 56.745 58.000 0.087 0.000 0.936 275 F CB 1.126 40.147 39.000 0.036 0.000 1.219 275 F HN 0.438 nan 8.300 nan 0.000 0.445 276 F N 6.116 125.661 119.950 -0.674 0.000 2.596 276 F HA 0.744 5.275 4.527 0.007 0.000 0.311 276 F C -2.030 173.366 175.800 -0.673 0.000 1.116 276 F CA -0.760 56.907 58.000 -0.556 0.000 0.957 276 F CB 1.741 40.594 39.000 -0.246 0.000 1.250 276 F HN 0.271 nan 8.300 nan 0.000 0.444 277 V N 7.041 126.142 119.914 -1.356 0.000 2.483 277 V HA 0.478 4.602 4.120 0.007 0.000 0.297 277 V C -2.132 173.177 176.094 -1.309 0.000 1.027 277 V CA -1.658 60.043 62.300 -0.999 0.000 0.855 277 V CB 1.584 33.029 31.823 -0.630 0.000 0.995 277 V HN 0.632 nan 8.190 nan 0.000 0.424 278 P HA 0.262 nan 4.420 nan 0.000 0.272 278 P C -2.722 174.293 177.300 -0.476 0.000 1.240 278 P CA -1.479 61.186 63.100 -0.725 0.000 0.791 278 P CB -0.262 31.260 31.700 -0.296 0.000 0.978 279 P HA -0.092 nan 4.420 nan 0.000 0.264 279 P C 0.678 177.949 177.300 -0.049 0.000 1.179 279 P CA 0.333 63.334 63.100 -0.165 0.000 0.763 279 P CB -0.015 31.634 31.700 -0.085 0.000 0.806 280 Y N 2.551 122.784 120.300 -0.112 0.000 2.224 280 Y HA -0.237 4.318 4.550 0.008 0.000 0.289 280 Y C 1.623 177.497 175.900 -0.042 0.000 1.146 280 Y CA 1.890 59.940 58.100 -0.085 0.000 1.182 280 Y CB -0.642 37.763 38.460 -0.091 0.000 0.983 280 Y HN 0.342 nan 8.280 nan 0.000 0.524 281 D N -0.269 120.069 120.400 -0.103 0.000 2.311 281 D HA -0.134 4.510 4.640 0.007 0.000 0.212 281 D C 1.477 177.816 176.300 0.065 0.000 0.972 281 D CA 1.229 55.193 54.000 -0.060 0.000 0.887 281 D CB -0.150 40.734 40.800 0.140 0.000 0.915 281 D HN 0.396 nan 8.370 nan 0.000 0.497 282 L N -0.894 120.323 121.223 -0.011 0.000 2.640 282 L HA 0.156 4.500 4.340 0.007 0.000 0.230 282 L C 1.438 178.283 176.870 -0.041 0.000 1.123 282 L CA -0.175 54.667 54.840 0.004 0.000 0.900 282 L CB 0.578 42.668 42.059 0.052 0.000 1.146 282 L HN 0.125 nan 8.230 nan 0.000 0.484 283 C N -0.366 118.865 119.300 -0.116 0.000 2.587 283 C HA 0.074 4.539 4.460 0.007 0.000 0.287 283 C C 1.769 176.775 174.990 0.026 0.000 1.374 283 C CA -0.278 58.718 59.018 -0.038 0.000 1.770 283 C CB -0.257 27.474 27.740 -0.015 0.000 2.137 283 C HN 0.471 nan 8.230 nan 0.000 0.550 284 R N 1.882 122.226 120.500 -0.261 0.000 2.863 284 R HA 0.116 4.460 4.340 0.007 0.000 0.273 284 R C -0.957 175.444 176.300 0.169 0.000 1.057 284 R CA 0.068 56.126 56.100 -0.071 0.000 1.191 284 R CB -0.113 29.979 30.300 -0.347 0.000 1.104 284 R HN 0.230 nan 8.270 nan 0.000 0.519 285 D N 1.636 122.214 120.400 0.297 0.000 2.520 285 D HA -0.008 4.636 4.640 0.007 0.000 0.243 285 D C -0.267 176.208 176.300 0.292 0.000 1.160 285 D CA 0.881 55.070 54.000 0.315 0.000 0.877 285 D CB 0.160 41.185 40.800 0.374 0.000 1.150 285 D HN 0.600 nan 8.370 nan 0.000 0.494 286 N N -0.012 118.759 118.700 0.119 0.000 2.494 286 N HA 0.277 5.022 4.740 0.007 0.000 0.270 286 N C 0.654 176.088 175.510 -0.127 0.000 1.285 286 N CA -0.916 52.142 53.050 0.013 0.000 0.812 286 N CB 1.240 39.776 38.487 0.082 0.000 1.557 286 N HN 0.244 nan 8.380 nan 0.000 0.487 287 G N -0.293 108.369 108.800 -0.229 0.000 2.572 287 G HA2 0.061 4.026 3.960 0.007 0.000 0.216 287 G HA3 0.061 4.026 3.960 0.007 0.000 0.216 287 G C 1.239 176.055 174.900 -0.139 0.000 1.133 287 G CA 0.812 45.814 45.100 -0.164 0.000 0.791 287 G HN 0.762 nan 8.290 nan 0.000 0.538 288 A N 1.627 124.360 122.820 -0.145 0.000 1.930 288 A HA 0.010 4.334 4.320 0.007 0.000 0.217 288 A C 2.385 179.941 177.584 -0.047 0.000 1.175 288 A CA 1.764 53.749 52.037 -0.086 0.000 0.627 288 A CB -0.415 18.545 19.000 -0.067 0.000 0.815 288 A HN 0.539 nan 8.150 nan 0.000 0.443 289 M N -1.112 118.439 119.600 -0.083 0.000 2.159 289 M HA -0.071 4.413 4.480 0.007 0.000 0.263 289 M C 1.634 177.888 176.300 -0.076 0.000 1.063 289 M CA 1.659 56.910 55.300 -0.082 0.000 1.110 289 M CB -0.627 31.837 32.600 -0.227 0.000 1.374 289 M HN 0.165 nan 8.290 nan 0.000 0.411 290 I N 1.973 122.474 120.570 -0.116 0.000 2.179 290 I HA -0.165 4.009 4.170 0.007 0.000 0.242 290 I C 3.067 179.121 176.117 -0.105 0.000 1.088 290 I CA 1.651 62.882 61.300 -0.115 0.000 1.357 290 I CB -1.889 36.058 38.000 -0.088 0.000 1.051 290 I HN 0.427 nan 8.210 nan 0.000 0.409 291 A N 0.259 123.033 122.820 -0.075 0.000 1.883 291 A HA -0.296 4.028 4.320 0.007 0.000 0.217 291 A C 2.405 179.952 177.584 -0.062 0.000 1.186 291 A CA 1.826 53.819 52.037 -0.073 0.000 0.624 291 A CB -1.249 17.717 19.000 -0.056 0.000 0.822 291 A HN 0.479 nan 8.150 nan 0.000 0.444 292 Y N 1.216 121.438 120.300 -0.131 0.000 2.145 292 Y HA -0.174 4.380 4.550 0.007 0.000 0.286 292 Y C 2.652 178.457 175.900 -0.158 0.000 1.145 292 Y CA 2.346 60.372 58.100 -0.124 0.000 1.148 292 Y CB -0.705 37.699 38.460 -0.092 0.000 0.981 292 Y HN 0.309 nan 8.280 nan 0.000 0.507 293 T N -0.352 114.063 114.554 -0.232 0.000 2.821 293 T HA -0.081 4.273 4.350 0.007 0.000 0.267 293 T C 2.037 176.436 174.700 -0.502 0.000 1.046 293 T CA 1.213 63.087 62.100 -0.377 0.000 1.139 293 T CB -0.949 67.820 68.868 -0.166 0.000 0.871 293 T HN 0.570 nan 8.240 nan 0.000 0.454 294 G N 1.605 110.192 108.800 -0.355 0.000 2.422 294 G HA2 -0.146 3.818 3.960 0.007 0.000 0.218 294 G HA3 -0.146 3.818 3.960 0.007 0.000 0.218 294 G C 1.488 176.196 174.900 -0.320 0.000 1.146 294 G CA 0.537 45.434 45.100 -0.337 0.000 0.769 294 G HN 0.361 nan 8.290 nan 0.000 0.547 295 L N 0.779 121.815 121.223 -0.313 0.000 2.017 295 L HA 0.053 4.397 4.340 0.007 0.000 0.208 295 L C 2.816 179.496 176.870 -0.316 0.000 1.073 295 L CA 1.488 56.180 54.840 -0.247 0.000 0.745 295 L CB -0.612 41.313 42.059 -0.225 0.000 0.894 295 L HN 0.042 nan 8.230 nan 0.000 0.432 296 R N -0.752 119.409 120.500 -0.565 0.000 2.091 296 R HA -0.150 4.194 4.340 0.007 0.000 0.238 296 R C 2.175 178.067 176.300 -0.680 0.000 1.136 296 R CA 1.905 57.620 56.100 -0.642 0.000 0.959 296 R CB -0.887 28.870 30.300 -0.905 0.000 0.856 296 R HN 0.453 nan 8.270 nan 0.000 0.437 297 M N -0.924 118.173 119.600 -0.838 0.000 2.086 297 M HA -0.188 4.296 4.480 0.007 0.000 0.261 297 M C 2.165 178.329 176.300 -0.225 0.000 1.067 297 M CA 1.551 56.455 55.300 -0.659 0.000 1.116 297 M CB -0.485 31.742 32.600 -0.621 0.000 1.348 297 M HN 0.026 nan 8.290 nan 0.000 0.407 298 Y N 1.321 121.452 120.300 -0.282 0.000 2.181 298 Y HA -0.197 4.357 4.550 0.007 0.000 0.288 298 Y C 2.058 177.893 175.900 -0.108 0.000 1.146 298 Y CA 1.684 59.689 58.100 -0.159 0.000 1.164 298 Y CB -0.165 38.203 38.460 -0.154 0.000 0.982 298 Y HN 0.059 nan 8.280 nan 0.000 0.515 299 K N -0.295 119.999 120.400 -0.177 0.000 2.280 299 K HA -0.042 4.283 4.320 0.007 0.000 0.202 299 K C 1.753 178.261 176.600 -0.153 0.000 1.047 299 K CA 0.826 56.998 56.287 -0.192 0.000 0.942 299 K CB -0.205 32.233 32.500 -0.102 0.000 0.739 299 K HN 0.345 nan 8.250 nan 0.000 0.457 300 A N 0.407 123.167 122.820 -0.101 0.000 2.302 300 A HA 0.248 4.572 4.320 0.007 0.000 0.219 300 A C 1.197 178.765 177.584 -0.026 0.000 1.243 300 A CA 0.593 52.630 52.037 0.001 0.000 0.856 300 A CB -0.283 18.817 19.000 0.166 0.000 0.893 300 A HN 0.377 nan 8.150 nan 0.000 0.491 301 G N -0.650 108.065 108.800 -0.142 0.000 2.143 301 G HA2 -0.225 3.739 3.960 0.007 0.000 0.249 301 G HA3 -0.225 3.739 3.960 0.007 0.000 0.249 301 G C 0.073 174.958 174.900 -0.026 0.000 0.981 301 G CA 0.261 45.282 45.100 -0.132 0.000 0.665 301 G HN 0.490 nan 8.290 nan 0.000 0.528 302 I N 1.111 121.697 120.570 0.026 0.000 2.441 302 I HA 0.540 4.714 4.170 0.007 0.000 0.287 302 I C 0.543 176.789 176.117 0.215 0.000 1.049 302 I CA 0.020 61.412 61.300 0.153 0.000 1.381 302 I CB 1.697 39.810 38.000 0.188 0.000 1.409 302 I HN 0.131 nan 8.210 nan 0.000 0.523 303 S N 6.083 121.971 115.700 0.313 0.000 2.566 303 S HA 0.536 5.010 4.470 0.007 0.000 0.273 303 S C -1.051 173.835 174.600 0.477 0.000 1.157 303 S CA -0.549 57.854 58.200 0.339 0.000 0.938 303 S CB 0.632 63.989 63.200 0.262 0.000 1.087 303 S HN 0.262 nan 8.310 nan 0.000 0.474 304 F N 3.817 123.828 119.950 0.101 0.000 2.408 304 F HA 0.549 5.080 4.527 0.005 0.000 0.344 304 F C 1.241 177.089 175.800 0.080 0.000 1.112 304 F CA -0.988 57.068 58.000 0.094 0.000 1.096 304 F CB 1.094 40.166 39.000 0.121 0.000 1.129 304 F HN 0.504 nan 8.300 nan 0.000 0.486 305 R N 2.779 123.370 120.500 0.152 0.000 2.637 305 R HA 0.165 4.509 4.340 0.007 0.000 0.269 305 R C 1.264 177.622 176.300 0.096 0.000 1.089 305 R CA -0.913 55.242 56.100 0.091 0.000 1.177 305 R CB 0.603 30.920 30.300 0.029 0.000 1.091 305 R HN 0.521 nan 8.270 nan 0.000 0.540 306 L N 2.306 123.573 121.223 0.072 0.000 2.013 306 L HA -0.224 4.120 4.340 0.007 0.000 0.212 306 L C 2.354 179.260 176.870 0.059 0.000 1.073 306 L CA 2.025 56.907 54.840 0.068 0.000 0.753 306 L CB -0.970 41.112 42.059 0.039 0.000 0.890 306 L HN 0.765 nan 8.230 nan 0.000 0.432 307 E N -0.505 119.709 120.200 0.023 0.000 2.347 307 E HA -0.220 4.135 4.350 0.007 0.000 0.196 307 E C 1.511 178.099 176.600 -0.021 0.000 1.008 307 E CA 0.800 57.202 56.400 0.003 0.000 0.852 307 E CB -0.398 29.293 29.700 -0.015 0.000 0.783 307 E HN 0.580 nan 8.360 nan 0.000 0.505 308 E N 0.685 120.850 120.200 -0.059 0.000 2.427 308 E HA -0.055 4.299 4.350 0.007 0.000 0.196 308 E C 1.390 178.020 176.600 0.050 0.000 1.028 308 E CA 1.344 57.617 56.400 -0.211 0.000 0.864 308 E CB 0.083 29.422 29.700 -0.601 0.000 0.813 308 E HN 0.498 nan 8.360 nan 0.000 0.514 309 T N -1.267 113.447 114.554 0.267 0.000 3.086 309 T HA 0.113 4.467 4.350 0.007 0.000 0.250 309 T C 0.857 175.787 174.700 0.384 0.000 1.074 309 T CA -0.399 62.017 62.100 0.527 0.000 0.988 309 T CB 0.035 69.181 68.868 0.465 0.000 0.988 309 T HN -0.154 nan 8.240 nan 0.000 0.530 310 I N 4.383 125.063 120.570 0.184 0.000 2.710 310 I HA 0.097 4.271 4.170 0.007 0.000 0.286 310 I C 1.185 177.387 176.117 0.141 0.000 1.181 310 I CA -1.011 60.362 61.300 0.120 0.000 1.430 310 I CB -0.038 37.992 38.000 0.049 0.000 1.367 310 I HN 0.200 nan 8.210 nan 0.000 0.577 311 V N 5.001 125.006 119.914 0.152 0.000 2.843 311 V HA 0.208 4.332 4.120 0.007 0.000 0.305 311 V C 0.250 176.384 176.094 0.066 0.000 1.065 311 V CA -0.532 61.866 62.300 0.164 0.000 1.116 311 V CB 0.217 32.147 31.823 0.179 0.000 0.968 311 V HN 0.760 nan 8.190 nan 0.000 0.487 312 K N 3.799 124.227 120.400 0.046 0.000 2.527 312 K HA 0.350 4.675 4.320 0.007 0.000 0.240 312 K C 0.652 177.314 176.600 0.103 0.000 0.989 312 K CA -0.332 55.947 56.287 -0.012 0.000 0.985 312 K CB 1.638 33.975 32.500 -0.270 0.000 1.221 312 K HN 0.769 nan 8.250 nan 0.000 0.458 313 Q N 1.325 121.178 119.800 0.088 0.000 2.135 313 Q HA -0.161 4.183 4.340 0.007 0.000 0.204 313 Q C 0.394 176.467 176.000 0.121 0.000 0.981 313 Q CA 1.456 57.319 55.803 0.099 0.000 0.856 313 Q CB -0.002 28.776 28.738 0.067 0.000 0.902 313 Q HN 0.315 nan 8.270 nan 0.000 0.425 314 K N 0.190 120.660 120.400 0.117 0.000 2.681 314 K HA 0.172 4.496 4.320 0.007 0.000 0.211 314 K C -0.636 176.090 176.600 0.210 0.000 1.075 314 K CA -0.396 55.971 56.287 0.133 0.000 1.141 314 K CB 0.045 32.597 32.500 0.087 0.000 0.896 314 K HN 0.093 nan 8.250 nan 0.000 0.470 315 F N 2.853 122.845 119.950 0.070 0.000 2.514 315 F HA -0.121 4.411 4.527 0.009 0.000 0.399 315 F C 0.453 176.302 175.800 0.082 0.000 1.011 315 F CA -0.217 57.831 58.000 0.079 0.000 1.109 315 F CB 0.267 39.321 39.000 0.090 0.000 0.980 315 F HN 0.064 nan 8.300 nan 0.000 0.538 316 R N 4.188 124.964 120.500 0.459 0.000 2.357 316 R HA 0.091 4.436 4.340 0.007 0.000 0.296 316 R C 1.281 177.661 176.300 0.133 0.000 1.052 316 R CA -0.216 56.020 56.100 0.226 0.000 0.988 316 R CB 1.220 31.624 30.300 0.173 0.000 1.025 316 R HN 0.664 nan 8.270 nan 0.000 0.469 317 T N 0.958 115.538 114.554 0.043 0.000 2.803 317 T HA -0.173 4.181 4.350 0.007 0.000 0.269 317 T C 1.066 175.806 174.700 0.067 0.000 1.052 317 T CA 1.874 63.970 62.100 -0.006 0.000 1.136 317 T CB -0.194 68.691 68.868 0.029 0.000 0.864 317 T HN 0.700 nan 8.240 nan 0.000 0.467 318 D N 0.822 121.277 120.400 0.092 0.000 2.328 318 D HA 0.002 4.646 4.640 0.007 0.000 0.226 318 D C 1.405 177.774 176.300 0.114 0.000 1.066 318 D CA 0.190 54.245 54.000 0.091 0.000 0.861 318 D CB -0.353 40.476 40.800 0.049 0.000 0.912 318 D HN 0.336 nan 8.370 nan 0.000 0.521 319 E N -0.216 120.092 120.200 0.179 0.000 2.371 319 E HA 0.051 4.405 4.350 0.007 0.000 0.194 319 E C -0.064 176.689 176.600 0.256 0.000 1.012 319 E CA 0.220 56.761 56.400 0.235 0.000 0.860 319 E CB 0.708 30.631 29.700 0.371 0.000 0.811 319 E HN 0.150 nan 8.360 nan 0.000 0.502 320 V N 2.067 122.124 119.914 0.239 0.000 2.350 320 V HA 0.124 4.249 4.120 0.007 0.000 0.276 320 V C 0.023 176.201 176.094 0.140 0.000 1.028 320 V CA -0.525 61.924 62.300 0.247 0.000 0.860 320 V CB 1.348 33.341 31.823 0.283 0.000 0.990 320 V HN 0.058 nan 8.190 nan 0.000 0.453 321 E N 4.561 124.832 120.200 0.118 0.000 2.257 321 E HA 0.187 4.541 4.350 0.007 0.000 0.278 321 E C -0.461 176.076 176.600 -0.104 0.000 1.049 321 E CA -0.632 55.778 56.400 0.015 0.000 0.876 321 E CB 0.710 30.433 29.700 0.039 0.000 1.035 321 E HN 0.505 nan 8.360 nan 0.000 0.419 322 I N 7.453 127.820 120.570 -0.338 0.000 2.213 322 I HA -0.040 4.135 4.170 0.007 0.000 0.295 322 I C 1.292 177.014 176.117 -0.659 0.000 1.172 322 I CA 0.187 60.939 61.300 -0.913 0.000 1.443 322 I CB -0.458 37.012 38.000 -0.884 0.000 1.491 322 I HN 0.425 nan 8.210 nan 0.000 0.652 323 V N 1.566 121.294 119.914 -0.310 0.000 3.380 323 V HA -0.088 4.036 4.120 0.007 0.000 0.268 323 V C 1.503 177.651 176.094 0.089 0.000 1.168 323 V CA 0.505 62.797 62.300 -0.013 0.000 1.156 323 V CB -1.286 30.619 31.823 0.137 0.000 0.785 323 V HN 0.785 nan 8.190 nan 0.000 0.487 324 W N -0.706 120.622 121.300 0.046 0.000 3.278 324 W HA 0.420 5.084 4.660 0.007 0.000 0.308 324 W C 1.067 177.623 176.519 0.060 0.000 1.253 324 W CA -0.423 56.940 57.345 0.029 0.000 1.759 324 W CB -0.733 28.731 29.460 0.007 0.000 1.093 324 W HN 0.255 nan 8.180 nan 0.000 0.648 325 H N 0.000 118.929 119.070 -0.235 0.000 2.539 325 H HA 0.000 4.560 4.556 0.007 0.000 0.296 325 H CA 0.000 55.951 56.048 -0.162 0.000 1.023 325 H CB 0.000 29.594 29.762 -0.280 0.000 1.292 325 H HN 0.000 nan 8.280 nan 0.000 0.496