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 3my7_1_A DATA FIRST_RESID 2 DATA SEQUENCE PVTNXAELDA XIARVKKAQE EFATYSQEQV DKIFRAASLA ANQARIPLAQ DATA SEQUENCE QAVEESGXGI VEDKVIKNHF ASEFIYNKYK DEQTCGILXX XXXXXTXTIA DATA SEQUENCE EPVGIICGIV PTTNPTSTAI FKSLISLKTR NGIIFSPHPR AKNSTNDAAK DATA SEQUENCE LVLDAAVAAG APKDIIGWID QPSVELSNAL XKHDDIALIL ATGGPGXVKA DATA SEQUENCE AYSSGKPAIG VXXGNVPVVI DETADIKRAV ASVLXSKTFD NGVVCASEQA DATA SEQUENCE VIVVDEVYDE VKERFASHKA HVLSKTDADK VRKVLLIDGA LNAKIVGQPA DATA SEQUENCE TAIAEXAGVK VPADTKVLIG EGLGKVSYDD AFAHEKLSPT LGXFRADNFE DATA SEQUENCE DAVAQAVTXV EIGGIGHTSG LYTNQDVNAD RIRYFGDKXK TARILINIPT DATA SEQUENCE TXXXXXXXXX XXXXXXXXXX XXXXXXXXXS ENVGPKHLIN KKTVAKRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.281 177.300 -0.032 0.000 1.155 2 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 2 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 3 V N 1.932 121.831 119.914 -0.025 0.000 2.284 3 V HA 0.396 4.462 4.120 -0.089 0.000 0.274 3 V C 1.098 177.201 176.094 0.014 0.000 1.023 3 V CA 0.334 62.620 62.300 -0.024 0.000 0.808 3 V CB 1.194 32.983 31.823 -0.057 0.000 1.035 3 V HN 0.804 nan 8.190 nan 0.000 0.445 4 T N -0.265 114.296 114.554 0.011 0.000 3.004 4 T HA 0.249 4.545 4.350 -0.089 0.000 0.266 4 T C 0.396 175.103 174.700 0.013 0.000 0.986 4 T CA 0.141 62.253 62.100 0.020 0.000 0.902 4 T CB -0.014 68.866 68.868 0.020 0.000 1.118 4 T HN 0.700 nan 8.240 nan 0.000 0.522 8 E N -0.158 120.033 120.200 -0.015 0.000 2.122 8 E HA -0.023 4.274 4.350 -0.089 0.000 0.190 8 E C 1.836 178.407 176.600 -0.047 0.000 0.977 8 E CA 1.155 57.537 56.400 -0.030 0.000 0.820 8 E CB 0.002 29.686 29.700 -0.027 0.000 0.770 8 E HN 0.459 nan 8.360 nan 0.000 0.462 9 L N 1.816 123.017 121.223 -0.037 0.000 1.994 9 L HA -0.172 4.115 4.340 -0.089 0.000 0.208 9 L C 1.559 178.378 176.870 -0.084 0.000 1.071 9 L CA 1.953 56.759 54.840 -0.057 0.000 0.745 9 L CB -0.527 41.514 42.059 -0.030 0.000 0.892 9 L HN -0.029 nan 8.230 nan 0.000 0.431 10 D N 0.365 120.742 120.400 -0.037 0.000 2.106 10 D HA -0.118 4.469 4.640 -0.089 0.000 0.191 10 D C 1.305 177.579 176.300 -0.043 0.000 0.997 10 D CA 1.286 55.278 54.000 -0.014 0.000 0.834 10 D CB -0.462 40.375 40.800 0.063 0.000 0.956 10 D HN 0.498 nan 8.370 nan 0.000 0.448 14 A N 1.391 124.152 122.820 -0.097 0.000 1.933 14 A HA -0.113 4.153 4.320 -0.089 0.000 0.218 14 A C 2.140 179.692 177.584 -0.053 0.000 1.175 14 A CA 1.692 53.699 52.037 -0.050 0.000 0.628 14 A CB -0.468 18.518 19.000 -0.024 0.000 0.814 14 A HN 0.351 nan 8.150 nan 0.000 0.444 15 R N -0.642 119.814 120.500 -0.073 0.000 2.075 15 R HA -0.061 4.225 4.340 -0.089 0.000 0.232 15 R C 1.985 178.238 176.300 -0.077 0.000 1.126 15 R CA 1.436 57.492 56.100 -0.073 0.000 0.963 15 R CB -0.495 29.749 30.300 -0.092 0.000 0.858 15 R HN 0.418 nan 8.270 nan 0.000 0.435 16 V N 1.461 121.317 119.914 -0.095 0.000 2.427 16 V HA -0.231 3.836 4.120 -0.089 0.000 0.248 16 V C 2.359 178.419 176.094 -0.057 0.000 1.051 16 V CA 1.566 63.813 62.300 -0.088 0.000 1.048 16 V CB -0.493 31.265 31.823 -0.109 0.000 0.666 16 V HN 0.288 nan 8.190 nan 0.000 0.456 17 K N 1.012 121.381 120.400 -0.051 0.000 2.044 17 K HA -0.278 3.989 4.320 -0.089 0.000 0.210 17 K C 2.432 179.027 176.600 -0.008 0.000 1.049 17 K CA 2.454 58.727 56.287 -0.023 0.000 0.927 17 K CB -0.282 32.210 32.500 -0.013 0.000 0.713 17 K HN 0.479 nan 8.250 nan 0.000 0.443 18 K N 0.250 120.643 120.400 -0.013 0.000 2.097 18 K HA 0.009 4.276 4.320 -0.089 0.000 0.205 18 K C 2.100 178.704 176.600 0.006 0.000 1.050 18 K CA 1.495 57.782 56.287 -0.000 0.000 0.938 18 K CB -1.082 31.415 32.500 -0.006 0.000 0.718 18 K HN 0.433 nan 8.250 nan 0.000 0.442 19 A N 0.670 123.480 122.820 -0.016 0.000 1.865 19 A HA -0.256 4.010 4.320 -0.089 0.000 0.217 19 A C 2.374 179.968 177.584 0.017 0.000 1.191 19 A CA 1.883 53.903 52.037 -0.028 0.000 0.623 19 A CB -0.462 18.492 19.000 -0.078 0.000 0.826 19 A HN 0.578 nan 8.150 nan 0.000 0.444 20 Q N -0.098 119.720 119.800 0.030 0.000 2.096 20 Q HA -0.235 4.052 4.340 -0.089 0.000 0.204 20 Q C 1.901 177.953 176.000 0.086 0.000 0.982 20 Q CA 2.168 58.021 55.803 0.083 0.000 0.850 20 Q CB -0.285 28.479 28.738 0.043 0.000 0.901 20 Q HN 0.805 nan 8.270 nan 0.000 0.422 21 E N -0.150 120.084 120.200 0.056 0.000 2.070 21 E HA -0.254 4.043 4.350 -0.089 0.000 0.197 21 E C 2.114 178.773 176.600 0.098 0.000 1.004 21 E CA 1.986 58.421 56.400 0.059 0.000 0.805 21 E CB -0.124 29.600 29.700 0.041 0.000 0.744 21 E HN 0.623 nan 8.360 nan 0.000 0.451 22 E N 0.739 121.011 120.200 0.120 0.000 2.072 22 E HA -0.182 4.115 4.350 -0.089 0.000 0.191 22 E C 1.686 178.487 176.600 0.335 0.000 0.985 22 E CA 1.175 57.695 56.400 0.199 0.000 0.801 22 E CB -0.882 28.927 29.700 0.182 0.000 0.750 22 E HN 0.204 nan 8.360 nan 0.000 0.452 23 F N 1.496 121.427 119.950 -0.032 0.000 2.171 23 F HA 0.121 4.605 4.527 -0.071 0.000 0.300 23 F C 2.748 178.527 175.800 -0.035 0.000 1.090 23 F CA 0.683 58.528 58.000 -0.258 0.000 1.293 23 F CB -0.868 37.935 39.000 -0.328 0.000 1.013 23 F HN 0.276 nan 8.300 nan 0.000 0.486 24 A N -0.387 122.475 122.820 0.070 0.000 1.997 24 A HA -0.299 3.968 4.320 -0.089 0.000 0.221 24 A C 2.191 179.801 177.584 0.043 0.000 1.172 24 A CA 2.661 54.690 52.037 -0.013 0.000 0.645 24 A CB -1.558 17.449 19.000 0.012 0.000 0.813 24 A HN 0.498 nan 8.150 nan 0.000 0.454 25 T N -4.119 110.533 114.554 0.163 0.000 3.088 25 T HA 0.085 4.381 4.350 -0.089 0.000 0.259 25 T C 0.664 175.471 174.700 0.178 0.000 1.122 25 T CA -0.080 62.108 62.100 0.147 0.000 1.095 25 T CB -0.521 68.428 68.868 0.135 0.000 0.930 25 T HN 0.399 nan 8.240 nan 0.000 0.508 26 Y N 3.277 123.581 120.300 0.007 0.000 2.578 26 Y HA 0.257 4.753 4.550 -0.089 0.000 0.339 26 Y C 1.466 177.350 175.900 -0.025 0.000 1.231 26 Y CA -0.599 57.517 58.100 0.027 0.000 1.461 26 Y CB 0.584 39.102 38.460 0.096 0.000 1.323 26 Y HN 0.282 nan 8.280 nan 0.000 0.590 27 S N 1.471 117.220 115.700 0.082 0.000 2.614 27 S HA 0.022 4.439 4.470 -0.089 0.000 0.265 27 S C 0.831 175.466 174.600 0.057 0.000 1.303 27 S CA -0.810 57.415 58.200 0.041 0.000 1.000 27 S CB 1.539 64.745 63.200 0.010 0.000 0.935 27 S HN 0.788 nan 8.310 nan 0.000 0.551 28 Q N 1.114 120.927 119.800 0.021 0.000 2.124 28 Q HA -0.059 4.228 4.340 -0.089 0.000 0.202 28 Q C 2.416 178.448 176.000 0.052 0.000 0.977 28 Q CA 2.507 58.318 55.803 0.013 0.000 0.850 28 Q CB -1.110 27.622 28.738 -0.010 0.000 0.901 28 Q HN 0.980 nan 8.270 nan 0.000 0.429 29 E N 0.466 120.699 120.200 0.056 0.000 2.038 29 E HA -0.294 4.002 4.350 -0.089 0.000 0.195 29 E C 1.834 178.503 176.600 0.115 0.000 1.000 29 E CA 1.663 58.108 56.400 0.075 0.000 0.803 29 E CB -0.920 28.811 29.700 0.052 0.000 0.750 29 E HN 0.707 nan 8.360 nan 0.000 0.448 30 Q N -0.415 119.463 119.800 0.129 0.000 2.061 30 Q HA -0.121 4.165 4.340 -0.089 0.000 0.204 30 Q C 2.542 178.723 176.000 0.302 0.000 0.984 30 Q CA 1.830 57.760 55.803 0.212 0.000 0.846 30 Q CB -0.341 28.535 28.738 0.231 0.000 0.902 30 Q HN 0.488 nan 8.270 nan 0.000 0.421 31 V N 1.519 121.591 119.914 0.263 0.000 2.287 31 V HA -0.292 3.774 4.120 -0.089 0.000 0.248 31 V C 1.664 177.906 176.094 0.246 0.000 1.053 31 V CA 2.056 64.493 62.300 0.227 0.000 1.027 31 V CB -0.592 31.255 31.823 0.040 0.000 0.646 31 V HN 0.392 nan 8.190 nan 0.000 0.447 32 D N -0.146 120.376 120.400 0.202 0.000 2.133 32 D HA -0.215 4.371 4.640 -0.089 0.000 0.195 32 D C 2.153 178.642 176.300 0.315 0.000 0.997 32 D CA 1.561 55.724 54.000 0.272 0.000 0.840 32 D CB -0.250 40.669 40.800 0.197 0.000 0.947 32 D HN 0.429 nan 8.370 nan 0.000 0.452 33 K N 0.693 121.233 120.400 0.233 0.000 2.025 33 K HA -0.100 4.166 4.320 -0.089 0.000 0.207 33 K C 2.373 179.084 176.600 0.186 0.000 1.049 33 K CA 0.585 56.982 56.287 0.183 0.000 0.933 33 K CB -0.192 32.396 32.500 0.146 0.000 0.714 33 K HN 0.084 nan 8.250 nan 0.000 0.438 34 I N 0.732 121.442 120.570 0.235 0.000 2.163 34 I HA -0.279 3.838 4.170 -0.089 0.000 0.243 34 I C 2.313 178.584 176.117 0.257 0.000 1.085 34 I CA 1.162 62.597 61.300 0.225 0.000 1.347 34 I CB -0.300 37.863 38.000 0.271 0.000 1.044 34 I HN 0.150 nan 8.210 nan 0.000 0.408 35 F N 1.415 121.468 119.950 0.172 0.000 2.102 35 F HA -0.211 4.275 4.527 -0.068 0.000 0.298 35 F C 2.623 178.546 175.800 0.205 0.000 1.105 35 F CA 1.589 59.708 58.000 0.199 0.000 1.239 35 F CB -0.334 38.795 39.000 0.216 0.000 0.991 35 F HN -0.134 nan 8.300 nan 0.000 0.474 36 R N 0.939 121.506 120.500 0.113 0.000 2.073 36 R HA -0.078 4.208 4.340 -0.089 0.000 0.234 36 R C 2.308 178.457 176.300 -0.252 0.000 1.134 36 R CA 1.508 57.467 56.100 -0.235 0.000 0.952 36 R CB -1.305 28.947 30.300 -0.080 0.000 0.850 36 R HN 0.392 nan 8.270 nan 0.000 0.433 37 A N 0.191 122.965 122.820 -0.076 0.000 1.933 37 A HA -0.040 4.227 4.320 -0.089 0.000 0.218 37 A C 2.273 179.817 177.584 -0.067 0.000 1.175 37 A CA 1.828 53.828 52.037 -0.061 0.000 0.628 37 A CB -0.510 18.491 19.000 0.002 0.000 0.814 37 A HN 0.423 nan 8.150 nan 0.000 0.444 38 A N 0.012 122.807 122.820 -0.041 0.000 1.975 38 A HA 0.054 4.321 4.320 -0.089 0.000 0.215 38 A C 2.444 179.989 177.584 -0.064 0.000 1.170 38 A CA 1.746 53.773 52.037 -0.016 0.000 0.656 38 A CB -0.741 18.293 19.000 0.056 0.000 0.821 38 A HN 0.871 nan 8.150 nan 0.000 0.449 39 S N -0.143 115.459 115.700 -0.163 0.000 2.383 39 S HA -0.113 4.303 4.470 -0.089 0.000 0.227 39 S C 1.859 176.346 174.600 -0.188 0.000 1.026 39 S CA 1.356 59.436 58.200 -0.199 0.000 0.981 39 S CB -0.579 62.406 63.200 -0.359 0.000 0.818 39 S HN 0.359 nan 8.310 nan 0.000 0.472 40 L N 1.919 123.003 121.223 -0.232 0.000 2.056 40 L HA 0.197 4.483 4.340 -0.089 0.000 0.207 40 L C 2.751 179.562 176.870 -0.098 0.000 1.078 40 L CA 1.562 56.292 54.840 -0.183 0.000 0.749 40 L CB -1.061 40.880 42.059 -0.197 0.000 0.901 40 L HN 0.363 nan 8.230 nan 0.000 0.433 41 A N -0.395 122.379 122.820 -0.077 0.000 1.865 41 A HA -0.177 4.089 4.320 -0.089 0.000 0.217 41 A C 2.465 180.031 177.584 -0.031 0.000 1.191 41 A CA 1.990 54.001 52.037 -0.043 0.000 0.623 41 A CB -1.298 17.685 19.000 -0.029 0.000 0.826 41 A HN 0.551 nan 8.150 nan 0.000 0.444 42 A N 0.196 122.999 122.820 -0.028 0.000 1.873 42 A HA -0.288 3.978 4.320 -0.089 0.000 0.218 42 A C 1.994 179.576 177.584 -0.003 0.000 1.193 42 A CA 2.416 54.446 52.037 -0.011 0.000 0.629 42 A CB -0.934 18.069 19.000 0.004 0.000 0.826 42 A HN 0.627 nan 8.150 nan 0.000 0.447 43 N N -0.685 118.006 118.700 -0.015 0.000 2.061 43 N HA -0.195 4.492 4.740 -0.089 0.000 0.193 43 N C 2.095 177.617 175.510 0.020 0.000 1.030 43 N CA 2.751 55.808 53.050 0.012 0.000 0.856 43 N CB -0.524 37.957 38.487 -0.010 0.000 1.023 43 N HN 0.546 nan 8.380 nan 0.000 0.424 44 Q N -0.449 119.348 119.800 -0.006 0.000 2.291 44 Q HA 0.173 4.460 4.340 -0.089 0.000 0.206 44 Q C 1.870 177.868 176.000 -0.003 0.000 0.976 44 Q CA 1.610 57.410 55.803 -0.005 0.000 0.875 44 Q CB -0.947 27.780 28.738 -0.017 0.000 0.927 44 Q HN 0.581 nan 8.270 nan 0.000 0.450 45 A N -0.388 122.430 122.820 -0.004 0.000 2.337 45 A HA 0.339 4.606 4.320 -0.089 0.000 0.227 45 A C 1.808 179.393 177.584 0.001 0.000 1.259 45 A CA 0.458 52.491 52.037 -0.007 0.000 0.870 45 A CB -0.291 18.699 19.000 -0.017 0.000 0.927 45 A HN 0.585 nan 8.150 nan 0.000 0.497 46 R N 0.097 120.608 120.500 0.018 0.000 2.168 46 R HA -0.242 4.044 4.340 -0.089 0.000 0.242 46 R C 1.563 177.874 176.300 0.017 0.000 1.123 46 R CA 2.740 58.862 56.100 0.036 0.000 0.928 46 R CB -0.427 29.904 30.300 0.051 0.000 0.873 46 R HN 0.604 nan 8.270 nan 0.000 0.434 47 I N -0.063 120.511 120.570 0.005 0.000 2.206 47 I HA -0.123 3.993 4.170 -0.089 0.000 0.239 47 I C -0.905 175.203 176.117 -0.013 0.000 1.078 47 I CA 0.514 61.811 61.300 -0.006 0.000 1.367 47 I CB -0.981 37.014 38.000 -0.009 0.000 1.078 47 I HN 0.224 nan 8.210 nan 0.000 0.413 48 P HA -0.152 nan 4.420 nan 0.000 0.219 48 P C 1.907 179.190 177.300 -0.028 0.000 1.146 48 P CA 1.585 64.671 63.100 -0.022 0.000 0.808 48 P CB -0.017 31.670 31.700 -0.022 0.000 0.779 49 L N -1.035 120.172 121.223 -0.026 0.000 2.179 49 L HA -0.023 4.263 4.340 -0.089 0.000 0.208 49 L C 2.673 179.524 176.870 -0.033 0.000 1.096 49 L CA 1.092 55.911 54.840 -0.036 0.000 0.779 49 L CB -0.987 41.049 42.059 -0.037 0.000 0.922 49 L HN -0.078 nan 8.230 nan 0.000 0.443 50 A N -0.239 122.568 122.820 -0.022 0.000 1.877 50 A HA -0.264 4.003 4.320 -0.089 0.000 0.216 50 A C 2.210 179.772 177.584 -0.036 0.000 1.186 50 A CA 1.633 53.654 52.037 -0.026 0.000 0.620 50 A CB -0.462 18.526 19.000 -0.020 0.000 0.822 50 A HN 0.443 nan 8.150 nan 0.000 0.443 51 Q N -1.113 118.667 119.800 -0.033 0.000 2.050 51 Q HA -0.237 4.049 4.340 -0.089 0.000 0.202 51 Q C 2.414 178.392 176.000 -0.037 0.000 0.980 51 Q CA 1.620 57.402 55.803 -0.035 0.000 0.840 51 Q CB -0.220 28.500 28.738 -0.030 0.000 0.898 51 Q HN 0.794 nan 8.270 nan 0.000 0.424 52 Q N 0.026 119.804 119.800 -0.038 0.000 2.077 52 Q HA -0.242 4.045 4.340 -0.089 0.000 0.206 52 Q C 2.043 178.016 176.000 -0.046 0.000 0.989 52 Q CA 1.529 57.307 55.803 -0.042 0.000 0.853 52 Q CB -0.149 28.560 28.738 -0.048 0.000 0.907 52 Q HN 0.401 nan 8.270 nan 0.000 0.418 53 A N -0.174 122.617 122.820 -0.048 0.000 1.865 53 A HA -0.176 4.091 4.320 -0.089 0.000 0.217 53 A C 2.221 179.775 177.584 -0.050 0.000 1.191 53 A CA 1.785 53.791 52.037 -0.052 0.000 0.623 53 A CB -0.958 18.011 19.000 -0.051 0.000 0.826 53 A HN 0.302 nan 8.150 nan 0.000 0.444 54 V N 0.189 120.073 119.914 -0.050 0.000 2.332 54 V HA -0.256 3.810 4.120 -0.089 0.000 0.248 54 V C 3.110 179.177 176.094 -0.044 0.000 1.055 54 V CA 2.860 65.129 62.300 -0.051 0.000 1.038 54 V CB -1.568 30.223 31.823 -0.053 0.000 0.651 54 V HN 0.810 nan 8.190 nan 0.000 0.450 55 E N -0.001 120.175 120.200 -0.040 0.000 2.031 55 E HA -0.327 3.970 4.350 -0.089 0.000 0.193 55 E C 2.161 178.742 176.600 -0.032 0.000 0.994 55 E CA 1.733 58.113 56.400 -0.034 0.000 0.800 55 E CB -0.639 29.043 29.700 -0.030 0.000 0.752 55 E HN 0.793 nan 8.360 nan 0.000 0.447 56 E N 0.288 120.467 120.200 -0.034 0.000 2.047 56 E HA -0.144 4.152 4.350 -0.089 0.000 0.191 56 E C 2.368 178.950 176.600 -0.031 0.000 0.987 56 E CA 1.572 57.954 56.400 -0.029 0.000 0.799 56 E CB -0.045 29.636 29.700 -0.031 0.000 0.752 56 E HN 0.590 nan 8.360 nan 0.000 0.449 57 S N -0.433 115.241 115.700 -0.042 0.000 2.496 57 S HA 0.222 4.639 4.470 -0.089 0.000 0.224 57 S C 1.046 175.615 174.600 -0.052 0.000 0.996 57 S CA 0.370 58.538 58.200 -0.053 0.000 0.927 57 S CB 0.060 63.217 63.200 -0.071 0.000 0.774 57 S HN 0.551 nan 8.310 nan 0.000 0.524 61 I N 1.464 121.957 120.570 -0.129 0.000 2.439 61 I HA 0.227 4.343 4.170 -0.089 0.000 0.283 61 I C 1.436 177.471 176.117 -0.138 0.000 1.023 61 I CA -0.818 60.401 61.300 -0.135 0.000 1.100 61 I CB 1.830 39.725 38.000 -0.174 0.000 1.238 61 I HN 0.288 nan 8.210 nan 0.000 0.445 62 V N 5.289 125.146 119.914 -0.096 0.000 2.252 62 V HA -0.304 3.762 4.120 -0.089 0.000 0.255 62 V C 2.377 178.422 176.094 -0.082 0.000 1.071 62 V CA 2.463 64.717 62.300 -0.077 0.000 1.050 62 V CB -0.520 31.270 31.823 -0.055 0.000 0.654 62 V HN 0.892 nan 8.190 nan 0.000 0.448 63 E N -0.657 119.490 120.200 -0.088 0.000 2.427 63 E HA -0.157 4.140 4.350 -0.089 0.000 0.196 63 E C 1.369 177.900 176.600 -0.114 0.000 1.028 63 E CA 0.947 57.302 56.400 -0.075 0.000 0.864 63 E CB -0.388 29.280 29.700 -0.052 0.000 0.813 63 E HN 0.584 nan 8.360 nan 0.000 0.514 64 D N 1.579 121.838 120.400 -0.236 0.000 2.213 64 D HA 0.010 4.597 4.640 -0.089 0.000 0.205 64 D C 1.614 177.752 176.300 -0.271 0.000 0.961 64 D CA 0.705 54.420 54.000 -0.476 0.000 0.853 64 D CB 0.074 40.303 40.800 -0.951 0.000 0.967 64 D HN 0.184 nan 8.370 nan 0.000 0.496 65 K N 0.363 120.666 120.400 -0.160 0.000 2.217 65 K HA -0.003 4.264 4.320 -0.089 0.000 0.202 65 K C 2.017 178.628 176.600 0.019 0.000 1.051 65 K CA 0.187 56.444 56.287 -0.051 0.000 0.952 65 K CB 0.261 32.726 32.500 -0.058 0.000 0.736 65 K HN -0.032 nan 8.250 nan 0.000 0.453 66 V N 1.820 121.740 119.914 0.009 0.000 2.287 66 V HA -0.266 3.801 4.120 -0.089 0.000 0.248 66 V C 2.122 178.294 176.094 0.130 0.000 1.053 66 V CA 1.684 64.013 62.300 0.047 0.000 1.027 66 V CB -0.315 31.517 31.823 0.015 0.000 0.646 66 V HN 0.270 nan 8.190 nan 0.000 0.447 67 I N -0.659 120.011 120.570 0.167 0.000 2.252 67 I HA -0.243 3.874 4.170 -0.089 0.000 0.245 67 I C 2.528 178.926 176.117 0.468 0.000 1.102 67 I CA 1.535 63.040 61.300 0.342 0.000 1.385 67 I CB -0.391 37.846 38.000 0.395 0.000 1.064 67 I HN 0.254 nan 8.210 nan 0.000 0.414 68 K N 0.814 121.406 120.400 0.321 0.000 2.032 68 K HA -0.208 4.059 4.320 -0.089 0.000 0.209 68 K C 1.806 178.546 176.600 0.233 0.000 1.048 68 K CA 2.085 58.526 56.287 0.256 0.000 0.927 68 K CB -0.374 32.224 32.500 0.163 0.000 0.712 68 K HN 0.412 nan 8.250 nan 0.000 0.441 69 N N -0.306 118.503 118.700 0.181 0.000 2.166 69 N HA -0.183 4.504 4.740 -0.089 0.000 0.186 69 N C 1.920 177.534 175.510 0.172 0.000 1.019 69 N CA 0.556 53.693 53.050 0.145 0.000 0.856 69 N CB -0.098 38.443 38.487 0.090 0.000 0.993 69 N HN 0.281 nan 8.380 nan 0.000 0.426 70 H N 0.291 119.427 119.070 0.111 0.000 2.321 70 H HA -0.101 4.403 4.556 -0.087 0.000 0.300 70 H C 1.463 176.814 175.328 0.038 0.000 1.087 70 H CA 1.527 57.597 56.048 0.038 0.000 1.319 70 H CB -0.139 29.611 29.762 -0.020 0.000 1.379 70 H HN 0.222 nan 8.280 nan 0.000 0.501 71 F N 0.634 120.636 119.950 0.086 0.000 2.293 71 F HA -0.004 4.468 4.527 -0.092 0.000 0.300 71 F C 2.777 178.652 175.800 0.126 0.000 1.086 71 F CA 0.817 58.833 58.000 0.027 0.000 1.375 71 F CB -0.107 38.833 39.000 -0.100 0.000 1.045 71 F HN 0.229 nan 8.300 nan 0.000 0.516 72 A N -0.942 122.039 122.820 0.269 0.000 2.167 72 A HA -0.009 4.258 4.320 -0.089 0.000 0.214 72 A C 2.019 179.767 177.584 0.274 0.000 1.151 72 A CA 1.379 53.598 52.037 0.303 0.000 0.735 72 A CB -0.552 18.604 19.000 0.261 0.000 0.802 72 A HN 0.382 nan 8.150 nan 0.000 0.467 73 S N -1.120 114.661 115.700 0.134 0.000 3.200 73 S HA 0.090 4.507 4.470 -0.089 0.000 0.209 73 S C 1.667 176.261 174.600 -0.010 0.000 0.869 73 S CA 0.692 58.926 58.200 0.057 0.000 0.820 73 S CB -0.393 62.809 63.200 0.003 0.000 0.834 73 S HN 0.193 nan 8.310 nan 0.000 0.622 74 E N 1.055 121.146 120.200 -0.182 0.000 2.072 74 E HA 0.058 4.355 4.350 -0.089 0.000 0.191 74 E C 1.723 178.282 176.600 -0.068 0.000 0.985 74 E CA 1.162 57.447 56.400 -0.192 0.000 0.801 74 E CB -0.547 28.919 29.700 -0.390 0.000 0.750 74 E HN 0.561 nan 8.360 nan 0.000 0.452 75 F N 0.058 119.846 119.950 -0.270 0.000 2.163 75 F HA -0.103 4.371 4.527 -0.089 0.000 0.297 75 F C 1.734 177.546 175.800 0.020 0.000 1.094 75 F CA 0.872 58.794 58.000 -0.130 0.000 1.290 75 F CB -0.097 38.839 39.000 -0.106 0.000 1.017 75 F HN 0.033 nan 8.300 nan 0.000 0.483 76 I N 0.142 120.856 120.570 0.240 0.000 2.208 76 I HA -0.300 3.817 4.170 -0.089 0.000 0.245 76 I C 2.275 178.547 176.117 0.259 0.000 1.097 76 I CA 1.364 62.842 61.300 0.297 0.000 1.363 76 I CB -1.754 36.566 38.000 0.534 0.000 1.051 76 I HN 0.297 nan 8.210 nan 0.000 0.413 77 Y N 2.091 122.407 120.300 0.027 0.000 2.097 77 Y HA -0.309 4.188 4.550 -0.087 0.000 0.282 77 Y C 2.381 178.287 175.900 0.009 0.000 1.152 77 Y CA 2.386 60.420 58.100 -0.111 0.000 1.136 77 Y CB -0.702 37.540 38.460 -0.364 0.000 0.975 77 Y HN 0.271 nan 8.280 nan 0.000 0.498 78 N N -0.234 118.356 118.700 -0.183 0.000 2.244 78 N HA -0.164 4.522 4.740 -0.089 0.000 0.183 78 N C 1.784 177.065 175.510 -0.382 0.000 1.016 78 N CA 1.146 54.022 53.050 -0.290 0.000 0.866 78 N CB -0.193 38.194 38.487 -0.167 0.000 0.980 78 N HN 0.297 nan 8.380 nan 0.000 0.430 79 K N -0.307 119.769 120.400 -0.539 0.000 2.057 79 K HA -0.110 4.156 4.320 -0.089 0.000 0.207 79 K C 0.365 176.615 176.600 -0.584 0.000 1.049 79 K CA 1.284 57.142 56.287 -0.716 0.000 0.931 79 K CB 0.104 31.926 32.500 -1.130 0.000 0.714 79 K HN 0.272 nan 8.250 nan 0.000 0.440 80 Y N -1.077 119.177 120.300 -0.076 0.000 2.557 80 Y HA 0.228 4.744 4.550 -0.057 0.000 0.247 80 Y C 1.762 177.589 175.900 -0.122 0.000 1.164 80 Y CA 0.181 58.230 58.100 -0.085 0.000 1.218 80 Y CB -0.066 38.347 38.460 -0.079 0.000 1.210 80 Y HN -0.005 nan 8.280 nan 0.000 0.529 81 K N 0.487 120.859 120.400 -0.047 0.000 2.077 81 K HA -0.194 4.073 4.320 -0.089 0.000 0.213 81 K C 1.131 177.703 176.600 -0.046 0.000 1.051 81 K CA 2.470 58.672 56.287 -0.140 0.000 0.929 81 K CB -0.819 31.397 32.500 -0.473 0.000 0.715 81 K HN 0.356 nan 8.250 nan 0.000 0.451 82 D N -0.196 120.172 120.400 -0.054 0.000 2.363 82 D HA 0.060 4.647 4.640 -0.089 0.000 0.214 82 D C -0.343 175.940 176.300 -0.027 0.000 1.093 82 D CA -0.178 53.803 54.000 -0.031 0.000 0.837 82 D CB 0.370 41.152 40.800 -0.030 0.000 0.948 82 D HN 0.600 nan 8.370 nan 0.000 0.507 83 E N 1.653 121.841 120.200 -0.021 0.000 2.316 83 E HA 0.063 4.359 4.350 -0.089 0.000 0.275 83 E C 0.035 176.588 176.600 -0.078 0.000 1.029 83 E CA -0.088 56.299 56.400 -0.022 0.000 0.871 83 E CB 1.298 31.020 29.700 0.036 0.000 1.022 83 E HN 0.151 nan 8.360 nan 0.000 0.418 84 Q N 1.906 121.665 119.800 -0.068 0.000 2.288 84 Q HA 0.088 4.375 4.340 -0.089 0.000 0.254 84 Q C 0.264 176.198 176.000 -0.110 0.000 0.932 84 Q CA 0.194 55.948 55.803 -0.081 0.000 0.902 84 Q CB 0.725 29.428 28.738 -0.058 0.000 1.203 84 Q HN 0.638 nan 8.270 nan 0.000 0.415 85 T N -1.489 112.988 114.554 -0.128 0.000 3.028 85 T HA 0.269 4.566 4.350 -0.089 0.000 0.262 85 T C 0.184 174.804 174.700 -0.132 0.000 0.916 85 T CA -0.189 61.820 62.100 -0.151 0.000 0.873 85 T CB -0.007 68.737 68.868 -0.206 0.000 1.232 85 T HN 0.525 nan 8.240 nan 0.000 0.529 86 C N 1.663 120.896 119.300 -0.112 0.000 2.435 86 C HA 0.956 5.362 4.460 -0.089 0.000 0.333 86 C C 1.529 176.478 174.990 -0.068 0.000 1.202 86 C CA 0.170 59.131 59.018 -0.096 0.000 1.830 86 C CB 0.500 28.182 27.740 -0.096 0.000 2.326 86 C HN 1.055 nan 8.230 nan 0.000 0.507 87 G N 1.765 110.531 108.800 -0.058 0.000 2.488 87 G HA2 -0.159 3.748 3.960 -0.089 0.000 0.237 87 G HA3 -0.159 3.748 3.960 -0.089 0.000 0.237 87 G C -0.592 174.285 174.900 -0.039 0.000 1.209 87 G CA -0.285 44.790 45.100 -0.042 0.000 0.929 87 G HN 0.836 nan 8.290 nan 0.000 0.578 88 I N 1.484 122.035 120.570 -0.032 0.000 2.440 88 I HA 0.582 4.698 4.170 -0.089 0.000 0.294 88 I C 0.743 176.842 176.117 -0.030 0.000 0.995 88 I CA -0.405 60.878 61.300 -0.028 0.000 1.306 88 I CB 1.043 39.029 38.000 -0.022 0.000 1.407 88 I HN 0.449 nan 8.210 nan 0.000 0.501 100 I N 2.644 123.197 120.570 -0.028 0.000 2.362 100 I HA 0.660 4.777 4.170 -0.089 0.000 0.289 100 I C 0.588 176.681 176.117 -0.040 0.000 0.994 100 I CA -0.891 60.390 61.300 -0.033 0.000 1.158 100 I CB 1.564 39.547 38.000 -0.028 0.000 1.315 100 I HN 0.776 nan 8.210 nan 0.000 0.451 101 A N 5.999 128.789 122.820 -0.049 0.000 2.363 101 A HA 0.583 4.850 4.320 -0.089 0.000 0.270 101 A C -0.224 177.322 177.584 -0.063 0.000 1.121 101 A CA -0.168 51.833 52.037 -0.061 0.000 0.800 101 A CB 0.415 19.369 19.000 -0.076 0.000 1.052 101 A HN 0.821 nan 8.150 nan 0.000 0.493 102 E N 1.979 122.141 120.200 -0.064 0.000 2.356 102 E HA 0.655 4.951 4.350 -0.089 0.000 0.275 102 E C -3.169 173.389 176.600 -0.070 0.000 0.904 102 E CA -2.164 54.197 56.400 -0.064 0.000 0.757 102 E CB 1.951 31.623 29.700 -0.046 0.000 1.232 102 E HN 0.304 nan 8.360 nan 0.000 0.442 103 P HA -0.030 nan 4.420 nan 0.000 0.271 103 P C 0.524 177.792 177.300 -0.052 0.000 1.218 103 P CA -0.491 62.560 63.100 -0.083 0.000 0.780 103 P CB 1.129 32.768 31.700 -0.103 0.000 0.901 104 V N 1.696 121.583 119.914 -0.044 0.000 2.515 104 V HA 0.039 4.106 4.120 -0.089 0.000 0.250 104 V C 1.245 177.327 176.094 -0.019 0.000 1.058 104 V CA 2.808 65.092 62.300 -0.026 0.000 1.064 104 V CB -0.960 30.853 31.823 -0.018 0.000 0.675 104 V HN 1.002 nan 8.190 nan 0.000 0.461 105 G N -0.705 108.081 108.800 -0.023 0.000 2.130 105 G HA2 -0.028 3.878 3.960 -0.089 0.000 0.151 105 G HA3 -0.028 3.878 3.960 -0.089 0.000 0.151 105 G C -0.547 174.342 174.900 -0.018 0.000 1.173 105 G CA -0.186 44.905 45.100 -0.014 0.000 1.278 105 G HN 0.248 nan 8.290 nan 0.000 0.479 106 I N 2.107 122.665 120.570 -0.020 0.000 2.336 106 I HA 0.480 4.596 4.170 -0.089 0.000 0.292 106 I C 0.092 176.180 176.117 -0.047 0.000 0.991 106 I CA -0.515 60.761 61.300 -0.040 0.000 1.227 106 I CB 1.368 39.338 38.000 -0.049 0.000 1.366 106 I HN 0.280 nan 8.210 nan 0.000 0.466 107 I N 5.381 125.906 120.570 -0.074 0.000 2.499 107 I HA 0.197 4.313 4.170 -0.089 0.000 0.296 107 I C 0.002 176.049 176.117 -0.117 0.000 0.992 107 I CA -0.353 60.898 61.300 -0.082 0.000 1.297 107 I CB 1.592 39.536 38.000 -0.093 0.000 1.410 107 I HN 0.589 nan 8.210 nan 0.000 0.507 108 C N 5.300 124.554 119.300 -0.077 0.000 2.258 108 C HA 0.682 5.088 4.460 -0.089 0.000 0.321 108 C C 0.663 175.628 174.990 -0.042 0.000 1.168 108 C CA -0.489 58.488 59.018 -0.069 0.000 1.531 108 C CB -1.165 26.563 27.740 -0.020 0.000 2.095 108 C HN 0.911 nan 8.230 nan 0.000 0.449 109 G N 6.698 115.446 108.800 -0.086 0.000 2.356 109 G HA2 0.518 4.425 3.960 -0.089 0.000 0.300 109 G HA3 0.518 4.425 3.960 -0.089 0.000 0.300 109 G C -0.384 174.645 174.900 0.216 0.000 1.107 109 G CA -0.346 44.808 45.100 0.089 0.000 0.960 109 G HN 0.851 nan 8.290 nan 0.000 0.418 110 I N 2.659 123.328 120.570 0.165 0.000 2.325 110 I HA 0.188 4.305 4.170 -0.089 0.000 0.291 110 I C -0.252 175.965 176.117 0.167 0.000 1.019 110 I CA -0.525 60.864 61.300 0.148 0.000 1.302 110 I CB 1.697 39.746 38.000 0.081 0.000 1.401 110 I HN 0.027 nan 8.210 nan 0.000 0.485 111 V N 8.837 128.853 119.914 0.170 0.000 2.409 111 V HA 0.433 4.500 4.120 -0.089 0.000 0.291 111 V C -2.072 174.084 176.094 0.104 0.000 1.020 111 V CA -1.485 60.891 62.300 0.127 0.000 0.848 111 V CB 1.593 33.467 31.823 0.086 0.000 0.990 111 V HN 0.586 nan 8.190 nan 0.000 0.430 112 P HA 0.305 nan 4.420 nan 0.000 0.283 112 P C 0.753 178.041 177.300 -0.020 0.000 1.278 112 P CA -0.354 62.776 63.100 0.049 0.000 0.834 112 P CB 1.097 32.811 31.700 0.024 0.000 1.150 113 T N -4.334 110.138 114.554 -0.137 0.000 3.035 113 T HA -0.093 4.203 4.350 -0.089 0.000 0.268 113 T C 1.482 176.110 174.700 -0.120 0.000 1.109 113 T CA 1.702 63.690 62.100 -0.188 0.000 1.119 113 T CB -1.644 66.988 68.868 -0.394 0.000 0.900 113 T HN 0.516 nan 8.240 nan 0.000 0.503 114 T N 0.558 115.057 114.554 -0.091 0.000 2.777 114 T HA -0.011 4.285 4.350 -0.089 0.000 0.266 114 T C 1.156 175.831 174.700 -0.041 0.000 1.040 114 T CA 0.742 62.805 62.100 -0.062 0.000 1.141 114 T CB -0.236 68.605 68.868 -0.045 0.000 0.868 114 T HN 0.370 nan 8.240 nan 0.000 0.444 115 N N 1.464 120.146 118.700 -0.028 0.000 2.672 115 N HA 0.214 4.901 4.740 -0.089 0.000 0.295 115 N C -2.248 173.251 175.510 -0.019 0.000 1.924 115 N CA -1.072 51.969 53.050 -0.014 0.000 0.851 115 N CB 1.698 40.188 38.487 0.004 0.000 1.281 115 N HN 0.321 nan 8.380 nan 0.000 0.494 116 P HA -0.165 nan 4.420 nan 0.000 0.218 116 P C 1.305 178.551 177.300 -0.091 0.000 1.148 116 P CA 1.641 64.706 63.100 -0.060 0.000 0.822 116 P CB 0.301 31.963 31.700 -0.063 0.000 0.784 117 T N -3.241 111.272 114.554 -0.068 0.000 3.046 117 T HA 0.003 4.299 4.350 -0.089 0.000 0.242 117 T C 2.175 176.856 174.700 -0.031 0.000 1.018 117 T CA 1.132 63.187 62.100 -0.076 0.000 1.131 117 T CB -1.105 67.727 68.868 -0.061 0.000 0.904 117 T HN 0.181 nan 8.240 nan 0.000 0.459 118 S N 2.029 117.738 115.700 0.016 0.000 2.382 118 S HA -0.162 4.254 4.470 -0.089 0.000 0.228 118 S C 2.374 177.046 174.600 0.120 0.000 1.027 118 S CA 1.865 60.109 58.200 0.074 0.000 0.991 118 S CB -1.550 61.697 63.200 0.080 0.000 0.823 118 S HN 0.765 nan 8.310 nan 0.000 0.469 119 T N 0.565 115.171 114.554 0.086 0.000 2.904 119 T HA 0.229 4.526 4.350 -0.089 0.000 0.267 119 T C 1.930 176.718 174.700 0.146 0.000 1.059 119 T CA 1.119 63.325 62.100 0.178 0.000 1.137 119 T CB -0.712 68.250 68.868 0.156 0.000 0.879 119 T HN 0.529 nan 8.240 nan 0.000 0.467 120 A N 0.966 123.724 122.820 -0.104 0.000 1.969 120 A HA 0.189 4.456 4.320 -0.089 0.000 0.218 120 A C 2.332 179.830 177.584 -0.144 0.000 1.169 120 A CA 1.115 52.876 52.037 -0.460 0.000 0.635 120 A CB -0.705 17.835 19.000 -0.767 0.000 0.810 120 A HN 0.623 nan 8.150 nan 0.000 0.445 121 I N -1.678 118.895 120.570 0.006 0.000 2.113 121 I HA -0.227 3.889 4.170 -0.089 0.000 0.238 121 I C 2.355 178.600 176.117 0.215 0.000 1.070 121 I CA 1.799 63.159 61.300 0.101 0.000 1.332 121 I CB -0.417 37.647 38.000 0.106 0.000 1.044 121 I HN 0.484 nan 8.210 nan 0.000 0.402 122 F N 2.062 122.094 119.950 0.138 0.000 2.065 122 F HA -0.282 4.195 4.527 -0.083 0.000 0.298 122 F C 2.448 178.389 175.800 0.235 0.000 1.112 122 F CA 1.866 59.985 58.000 0.198 0.000 1.212 122 F CB -0.410 38.702 39.000 0.187 0.000 0.975 122 F HN -0.156 nan 8.300 nan 0.000 0.476 123 K N -0.021 120.404 120.400 0.042 0.000 2.057 123 K HA -0.133 4.133 4.320 -0.089 0.000 0.207 123 K C 2.317 178.988 176.600 0.118 0.000 1.049 123 K CA 1.607 57.892 56.287 -0.002 0.000 0.931 123 K CB -0.444 32.287 32.500 0.385 0.000 0.714 123 K HN 0.229 nan 8.250 nan 0.000 0.440 124 S N 1.456 117.357 115.700 0.334 0.000 2.359 124 S HA -0.110 4.306 4.470 -0.089 0.000 0.224 124 S C 1.918 176.626 174.600 0.181 0.000 1.035 124 S CA 1.084 59.462 58.200 0.296 0.000 1.018 124 S CB -0.240 63.153 63.200 0.323 0.000 0.876 124 S HN 0.194 nan 8.310 nan 0.000 0.448 125 L N 1.148 122.474 121.223 0.172 0.000 2.017 125 L HA -0.131 4.155 4.340 -0.089 0.000 0.208 125 L C 2.367 179.383 176.870 0.243 0.000 1.073 125 L CA 1.517 56.514 54.840 0.260 0.000 0.745 125 L CB -0.705 41.535 42.059 0.300 0.000 0.894 125 L HN 0.446 nan 8.230 nan 0.000 0.432 126 I N -4.582 116.006 120.570 0.029 0.000 2.761 126 I HA -0.101 4.016 4.170 -0.089 0.000 0.261 126 I C 2.647 178.698 176.117 -0.110 0.000 1.198 126 I CA 1.003 62.239 61.300 -0.107 0.000 1.482 126 I CB -0.206 37.620 38.000 -0.289 0.000 1.100 126 I HN 0.048 nan 8.210 nan 0.000 0.445 127 S N 1.724 117.393 115.700 -0.050 0.000 2.355 127 S HA -0.040 4.377 4.470 -0.089 0.000 0.222 127 S C 2.028 176.662 174.600 0.057 0.000 1.031 127 S CA 1.305 59.495 58.200 -0.015 0.000 0.993 127 S CB -0.423 62.776 63.200 -0.001 0.000 0.859 127 S HN 0.540 nan 8.310 nan 0.000 0.453 128 L N 0.998 122.310 121.223 0.149 0.000 2.017 128 L HA -0.070 4.217 4.340 -0.089 0.000 0.208 128 L C 2.627 179.585 176.870 0.146 0.000 1.073 128 L CA 1.620 56.638 54.840 0.297 0.000 0.745 128 L CB -0.524 41.727 42.059 0.321 0.000 0.894 128 L HN 0.281 nan 8.230 nan 0.000 0.432 129 K N 0.420 120.827 120.400 0.012 0.000 2.286 129 K HA -0.176 4.091 4.320 -0.089 0.000 0.203 129 K C 1.551 177.988 176.600 -0.272 0.000 1.045 129 K CA 1.913 58.036 56.287 -0.273 0.000 0.935 129 K CB -0.333 31.793 32.500 -0.623 0.000 0.737 129 K HN 0.455 nan 8.250 nan 0.000 0.460 130 T N -2.878 111.547 114.554 -0.215 0.000 3.092 130 T HA 0.283 4.579 4.350 -0.089 0.000 0.258 130 T C 0.072 174.601 174.700 -0.285 0.000 1.031 130 T CA -0.313 61.648 62.100 -0.232 0.000 0.925 130 T CB -0.193 68.565 68.868 -0.183 0.000 1.036 130 T HN 0.309 nan 8.240 nan 0.000 0.544 131 R N 0.619 120.846 120.500 -0.455 0.000 3.878 131 R HA -0.121 4.166 4.340 -0.089 0.000 0.330 131 R C -0.550 175.597 176.300 -0.255 0.000 1.186 131 R CA 0.500 56.115 56.100 -0.808 0.000 0.885 131 R CB -2.190 27.669 30.300 -0.735 0.000 1.377 131 R HN 0.491 nan 8.270 nan 0.000 0.523 132 N N 0.214 118.878 118.700 -0.060 0.000 2.434 132 N HA 0.373 5.060 4.740 -0.089 0.000 0.266 132 N C 0.547 176.124 175.510 0.112 0.000 1.223 132 N CA 0.453 53.511 53.050 0.014 0.000 0.972 132 N CB 1.073 39.544 38.487 -0.026 0.000 1.207 132 N HN 0.247 nan 8.380 nan 0.000 0.525 133 G N -0.124 108.701 108.800 0.043 0.000 2.389 133 G HA2 0.633 4.540 3.960 -0.089 0.000 0.328 133 G HA3 0.633 4.540 3.960 -0.089 0.000 0.328 133 G C -0.816 174.045 174.900 -0.065 0.000 1.133 133 G CA -0.379 44.721 45.100 0.000 0.000 0.891 133 G HN 0.494 nan 8.290 nan 0.000 0.485 134 I N 0.722 121.222 120.570 -0.117 0.000 2.582 134 I HA 0.615 4.731 4.170 -0.089 0.000 0.292 134 I C -1.185 174.731 176.117 -0.335 0.000 1.066 134 I CA -1.230 59.913 61.300 -0.261 0.000 1.053 134 I CB 2.036 39.821 38.000 -0.359 0.000 1.241 134 I HN 0.328 nan 8.210 nan 0.000 0.421 135 I N 7.263 127.612 120.570 -0.369 0.000 2.447 135 I HA 0.353 4.469 4.170 -0.089 0.000 0.287 135 I C -1.107 174.848 176.117 -0.269 0.000 1.023 135 I CA -0.393 60.761 61.300 -0.243 0.000 1.083 135 I CB 1.454 39.374 38.000 -0.133 0.000 1.245 135 I HN 0.325 nan 8.210 nan 0.000 0.434 136 F N 3.557 123.601 119.950 0.158 0.000 2.385 136 F HA 0.355 4.830 4.527 -0.087 0.000 0.336 136 F C 0.939 176.820 175.800 0.135 0.000 1.100 136 F CA -0.391 57.694 58.000 0.143 0.000 1.116 136 F CB 1.580 40.672 39.000 0.154 0.000 1.166 136 F HN 0.288 nan 8.300 nan 0.000 0.511 137 S N 5.253 121.126 115.700 0.288 0.000 2.426 137 S HA 0.419 4.835 4.470 -0.089 0.000 0.236 137 S C -2.538 172.166 174.600 0.172 0.000 1.368 137 S CA -1.704 56.608 58.200 0.186 0.000 1.154 137 S CB -0.119 63.148 63.200 0.112 0.000 1.037 137 S HN 0.289 nan 8.310 nan 0.000 0.481 138 P HA 0.136 nan 4.420 nan 0.000 0.274 138 P C -0.571 176.801 177.300 0.120 0.000 1.256 138 P CA -0.396 62.780 63.100 0.126 0.000 0.795 138 P CB 0.402 32.153 31.700 0.085 0.000 1.038 139 H N 1.370 120.458 119.070 0.030 0.000 2.582 139 H HA 0.155 4.657 4.556 -0.090 0.000 0.345 139 H C -1.653 173.683 175.328 0.013 0.000 1.104 139 H CA -1.721 54.339 56.048 0.020 0.000 1.390 139 H CB 0.812 30.580 29.762 0.010 0.000 1.461 139 H HN 0.134 nan 8.280 nan 0.000 0.551 140 P HA -0.144 nan 4.420 nan 0.000 0.219 140 P C 1.372 178.787 177.300 0.191 0.000 1.146 140 P CA 2.144 65.299 63.100 0.092 0.000 0.808 140 P CB 0.166 31.851 31.700 -0.024 0.000 0.779 141 R N -0.465 120.272 120.500 0.394 0.000 2.307 141 R HA 0.414 4.700 4.340 -0.089 0.000 0.199 141 R C 1.624 177.952 176.300 0.047 0.000 1.000 141 R CA 1.436 57.622 56.100 0.144 0.000 1.023 141 R CB -1.286 29.037 30.300 0.038 0.000 0.908 141 R HN 0.306 nan 8.270 nan 0.000 0.473 142 A N 0.594 123.454 122.820 0.067 0.000 2.569 142 A HA 0.208 4.475 4.320 -0.089 0.000 0.284 142 A C 1.534 179.118 177.584 0.001 0.000 0.948 142 A CA 0.342 52.381 52.037 0.004 0.000 1.007 142 A CB 0.053 19.032 19.000 -0.034 0.000 1.232 142 A HN 0.466 nan 8.150 nan 0.000 0.530 143 K N 0.409 120.824 120.400 0.026 0.000 2.097 143 K HA -0.161 4.105 4.320 -0.089 0.000 0.206 143 K C 0.996 177.568 176.600 -0.047 0.000 1.049 143 K CA 1.702 57.995 56.287 0.010 0.000 0.933 143 K CB -0.246 32.278 32.500 0.040 0.000 0.717 143 K HN 0.337 nan 8.250 nan 0.000 0.442 144 N N 1.417 120.088 118.700 -0.047 0.000 2.080 144 N HA -0.124 4.562 4.740 -0.089 0.000 0.189 144 N C 2.089 177.525 175.510 -0.123 0.000 1.036 144 N CA 1.937 54.940 53.050 -0.079 0.000 0.846 144 N CB -0.327 38.131 38.487 -0.049 0.000 1.015 144 N HN 0.478 nan 8.380 nan 0.000 0.423 145 S N -0.116 115.523 115.700 -0.101 0.000 2.423 145 S HA -0.045 4.372 4.470 -0.089 0.000 0.231 145 S C 2.011 176.512 174.600 -0.165 0.000 1.014 145 S CA 1.185 59.315 58.200 -0.117 0.000 0.965 145 S CB -0.675 62.474 63.200 -0.085 0.000 0.785 145 S HN 0.182 nan 8.310 nan 0.000 0.495 146 T N 3.148 117.600 114.554 -0.169 0.000 2.701 146 T HA -0.022 4.274 4.350 -0.089 0.000 0.263 146 T C 1.741 176.222 174.700 -0.365 0.000 1.040 146 T CA 1.562 63.522 62.100 -0.234 0.000 1.147 146 T CB -0.537 68.235 68.868 -0.160 0.000 0.865 146 T HN 0.434 nan 8.240 nan 0.000 0.426 147 N N 1.409 119.871 118.700 -0.396 0.000 2.244 147 N HA -0.065 4.621 4.740 -0.089 0.000 0.183 147 N C 1.427 176.427 175.510 -0.849 0.000 1.016 147 N CA 0.928 53.511 53.050 -0.778 0.000 0.866 147 N CB -0.373 37.630 38.487 -0.805 0.000 0.980 147 N HN 0.378 nan 8.380 nan 0.000 0.430 148 D N 0.542 120.657 120.400 -0.474 0.000 2.194 148 D HA 0.050 4.637 4.640 -0.089 0.000 0.204 148 D C 1.806 177.938 176.300 -0.280 0.000 0.964 148 D CA 0.676 54.472 54.000 -0.341 0.000 0.846 148 D CB -0.225 40.457 40.800 -0.197 0.000 0.962 148 D HN 0.190 nan 8.370 nan 0.000 0.490 149 A N 1.280 123.941 122.820 -0.265 0.000 1.877 149 A HA -0.030 4.236 4.320 -0.089 0.000 0.216 149 A C 2.320 179.776 177.584 -0.213 0.000 1.186 149 A CA 2.104 54.022 52.037 -0.200 0.000 0.620 149 A CB -0.807 18.082 19.000 -0.185 0.000 0.822 149 A HN 0.215 nan 8.150 nan 0.000 0.443 150 A N -0.265 122.355 122.820 -0.334 0.000 1.859 150 A HA -0.106 4.160 4.320 -0.089 0.000 0.217 150 A C 2.438 179.920 177.584 -0.171 0.000 1.198 150 A CA 3.588 55.483 52.037 -0.236 0.000 0.629 150 A CB -1.231 17.591 19.000 -0.296 0.000 0.830 150 A HN 0.811 nan 8.150 nan 0.000 0.446 151 K N -0.329 119.792 120.400 -0.465 0.000 2.044 151 K HA -0.077 4.190 4.320 -0.089 0.000 0.210 151 K C 2.158 178.752 176.600 -0.011 0.000 1.049 151 K CA 1.818 58.011 56.287 -0.156 0.000 0.927 151 K CB -1.351 31.029 32.500 -0.200 0.000 0.713 151 K HN 0.610 nan 8.250 nan 0.000 0.443 152 L N 0.334 121.518 121.223 -0.065 0.000 2.046 152 L HA -0.150 4.137 4.340 -0.089 0.000 0.208 152 L C 2.514 179.387 176.870 0.005 0.000 1.077 152 L CA 1.362 56.186 54.840 -0.026 0.000 0.747 152 L CB -0.139 41.891 42.059 -0.047 0.000 0.896 152 L HN 0.249 nan 8.230 nan 0.000 0.432 153 V N -0.046 119.876 119.914 0.013 0.000 2.343 153 V HA -0.324 3.743 4.120 -0.089 0.000 0.247 153 V C 2.396 178.533 176.094 0.072 0.000 1.051 153 V CA 1.932 64.260 62.300 0.047 0.000 1.036 153 V CB -0.456 31.412 31.823 0.075 0.000 0.654 153 V HN 0.454 nan 8.190 nan 0.000 0.451 154 L N -0.058 121.230 121.223 0.109 0.000 1.970 154 L HA -0.223 4.063 4.340 -0.089 0.000 0.212 154 L C 2.472 179.386 176.870 0.074 0.000 1.071 154 L CA 2.254 57.169 54.840 0.125 0.000 0.751 154 L CB -0.599 41.606 42.059 0.243 0.000 0.889 154 L HN 0.360 nan 8.230 nan 0.000 0.432 155 D N 0.115 120.561 120.400 0.077 0.000 2.133 155 D HA -0.196 4.390 4.640 -0.089 0.000 0.195 155 D C 2.062 178.381 176.300 0.031 0.000 0.997 155 D CA 1.575 55.606 54.000 0.052 0.000 0.840 155 D CB -0.060 40.770 40.800 0.049 0.000 0.947 155 D HN 0.474 nan 8.370 nan 0.000 0.452 156 A N 0.463 123.300 122.820 0.027 0.000 2.014 156 A HA 0.156 4.422 4.320 -0.089 0.000 0.218 156 A C 2.228 179.826 177.584 0.023 0.000 1.163 156 A CA 1.586 53.634 52.037 0.018 0.000 0.652 156 A CB -0.338 18.667 19.000 0.008 0.000 0.808 156 A HN 0.223 nan 8.150 nan 0.000 0.449 157 A N -0.439 122.396 122.820 0.025 0.000 1.872 157 A HA 0.066 4.333 4.320 -0.089 0.000 0.214 157 A C 2.155 179.734 177.584 -0.008 0.000 1.187 157 A CA 1.539 53.585 52.037 0.015 0.000 0.614 157 A CB -0.853 18.144 19.000 -0.004 0.000 0.826 157 A HN 0.328 nan 8.150 nan 0.000 0.442 158 V N 0.077 119.982 119.914 -0.015 0.000 2.332 158 V HA -0.261 3.806 4.120 -0.089 0.000 0.248 158 V C 2.970 179.072 176.094 0.013 0.000 1.055 158 V CA 1.947 64.238 62.300 -0.015 0.000 1.038 158 V CB -1.140 30.678 31.823 -0.008 0.000 0.651 158 V HN 0.593 nan 8.190 nan 0.000 0.450 159 A N -0.480 122.352 122.820 0.019 0.000 2.121 159 A HA 0.146 4.413 4.320 -0.089 0.000 0.218 159 A C 2.116 179.720 177.584 0.033 0.000 1.154 159 A CA 1.486 53.538 52.037 0.024 0.000 0.679 159 A CB -0.369 18.642 19.000 0.019 0.000 0.795 159 A HN 0.583 nan 8.150 nan 0.000 0.458 160 A N -2.140 120.705 122.820 0.042 0.000 2.308 160 A HA 0.469 4.736 4.320 -0.089 0.000 0.217 160 A C 1.478 179.119 177.584 0.096 0.000 1.216 160 A CA 1.023 53.098 52.037 0.063 0.000 0.864 160 A CB -0.408 18.633 19.000 0.069 0.000 0.902 160 A HN 1.683 nan 8.150 nan 0.000 0.499 161 G N -2.014 106.839 108.800 0.088 0.000 2.175 161 G HA2 0.197 4.104 3.960 -0.089 0.000 0.182 161 G HA3 0.197 4.104 3.960 -0.089 0.000 0.182 161 G C 0.360 175.373 174.900 0.189 0.000 1.003 161 G CA 0.008 45.189 45.100 0.135 0.000 0.666 161 G HN 1.409 nan 8.290 nan 0.000 0.506 162 A N 0.671 123.506 122.820 0.025 0.000 2.371 162 A HA 0.742 5.008 4.320 -0.089 0.000 0.257 162 A C -1.568 175.874 177.584 -0.237 0.000 1.089 162 A CA -0.851 51.028 52.037 -0.264 0.000 0.794 162 A CB 0.219 18.958 19.000 -0.435 0.000 1.029 162 A HN 0.149 nan 8.150 nan 0.000 0.488 163 P HA 0.272 nan 4.420 nan 0.000 0.269 163 P C 1.144 178.342 177.300 -0.170 0.000 1.215 163 P CA 0.505 63.496 63.100 -0.181 0.000 0.780 163 P CB 0.456 32.041 31.700 -0.191 0.000 0.898 164 K N 2.117 122.465 120.400 -0.087 0.000 2.001 164 K HA -0.189 4.077 4.320 -0.089 0.000 0.214 164 K C 1.104 177.650 176.600 -0.090 0.000 1.050 164 K CA 2.230 58.475 56.287 -0.070 0.000 0.934 164 K CB -1.598 30.876 32.500 -0.044 0.000 0.718 164 K HN 0.570 nan 8.250 nan 0.000 0.443 165 D N -0.356 119.983 120.400 -0.101 0.000 2.370 165 D HA 0.126 4.713 4.640 -0.089 0.000 0.230 165 D C 1.057 177.284 176.300 -0.122 0.000 1.143 165 D CA -0.237 53.692 54.000 -0.118 0.000 0.834 165 D CB 0.303 41.034 40.800 -0.115 0.000 0.944 165 D HN 0.277 nan 8.370 nan 0.000 0.504 166 I N 0.443 120.931 120.570 -0.137 0.000 2.493 166 I HA -0.058 4.059 4.170 -0.089 0.000 0.254 166 I C 0.535 176.609 176.117 -0.072 0.000 1.160 166 I CA 0.895 62.106 61.300 -0.147 0.000 1.445 166 I CB 0.226 38.032 38.000 -0.323 0.000 1.086 166 I HN -0.080 nan 8.210 nan 0.000 0.433 167 I N -0.213 120.345 120.570 -0.019 0.000 2.465 167 I HA 0.511 4.628 4.170 -0.089 0.000 0.291 167 I C 0.314 176.449 176.117 0.031 0.000 1.014 167 I CA -0.530 60.822 61.300 0.086 0.000 1.093 167 I CB 1.577 39.736 38.000 0.264 0.000 1.267 167 I HN 0.032 nan 8.210 nan 0.000 0.431 168 G N 4.302 113.107 108.800 0.007 0.000 2.818 168 G HA2 0.803 4.710 3.960 -0.089 0.000 0.286 168 G HA3 0.803 4.710 3.960 -0.089 0.000 0.286 168 G C -2.273 172.703 174.900 0.127 0.000 1.364 168 G CA -0.582 44.383 45.100 -0.225 0.000 0.938 168 G HN 0.757 nan 8.290 nan 0.000 0.490 169 W N -1.349 119.987 121.300 0.061 0.000 3.319 169 W HA 0.581 5.185 4.660 -0.093 0.000 0.300 169 W C -1.563 174.990 176.519 0.056 0.000 1.244 169 W CA -1.345 56.064 57.345 0.105 0.000 1.193 169 W CB 0.519 30.079 29.460 0.168 0.000 1.359 169 W HN 0.465 nan 8.180 nan 0.000 0.568 170 I N 3.638 124.382 120.570 0.291 0.000 2.322 170 I HA 0.055 4.171 4.170 -0.089 0.000 0.292 170 I C 0.532 176.803 176.117 0.256 0.000 1.060 170 I CA -0.202 61.203 61.300 0.175 0.000 1.309 170 I CB 0.700 38.771 38.000 0.118 0.000 1.415 170 I HN 0.534 nan 8.210 nan 0.000 0.492 171 D N 4.533 125.075 120.400 0.238 0.000 2.117 171 D HA -0.161 4.426 4.640 -0.089 0.000 0.197 171 D C 1.284 177.666 176.300 0.137 0.000 0.987 171 D CA 1.465 55.608 54.000 0.239 0.000 0.829 171 D CB 0.298 41.206 40.800 0.181 0.000 0.961 171 D HN 0.707 nan 8.370 nan 0.000 0.460 172 Q N 1.528 121.384 119.800 0.093 0.000 2.700 172 Q HA 0.363 4.649 4.340 -0.089 0.000 0.249 172 Q C -2.580 173.448 176.000 0.046 0.000 1.033 172 Q CA -1.720 54.119 55.803 0.060 0.000 0.804 172 Q CB 0.464 29.227 28.738 0.043 0.000 1.164 172 Q HN 0.057 nan 8.270 nan 0.000 0.500 173 P HA 0.218 nan 4.420 nan 0.000 0.265 173 P C -0.282 177.016 177.300 -0.003 0.000 1.193 173 P CA 0.715 63.832 63.100 0.028 0.000 0.765 173 P CB 1.112 32.825 31.700 0.023 0.000 0.823 174 S N 0.522 116.219 115.700 -0.005 0.000 2.596 174 S HA 0.313 4.730 4.470 -0.089 0.000 0.270 174 S C 1.017 175.607 174.600 -0.017 0.000 1.155 174 S CA -0.240 57.949 58.200 -0.018 0.000 0.827 174 S CB 0.966 64.162 63.200 -0.007 0.000 1.130 174 S HN 0.196 nan 8.310 nan 0.000 0.467 175 V N -1.014 118.887 119.914 -0.022 0.000 2.252 175 V HA -0.013 4.054 4.120 -0.089 0.000 0.249 175 V C 2.828 178.921 176.094 -0.003 0.000 1.056 175 V CA 2.595 64.885 62.300 -0.016 0.000 1.022 175 V CB -2.412 29.401 31.823 -0.016 0.000 0.641 175 V HN 1.132 nan 8.190 nan 0.000 0.445 176 E N 1.190 121.390 120.200 0.001 0.000 2.085 176 E HA -0.162 4.135 4.350 -0.089 0.000 0.194 176 E C 2.115 178.723 176.600 0.013 0.000 0.994 176 E CA 2.180 58.584 56.400 0.007 0.000 0.801 176 E CB -0.838 28.866 29.700 0.007 0.000 0.743 176 E HN 0.785 nan 8.360 nan 0.000 0.453 177 L N -0.105 121.126 121.223 0.013 0.000 2.095 177 L HA -0.011 4.276 4.340 -0.089 0.000 0.204 177 L C 2.914 179.797 176.870 0.022 0.000 1.080 177 L CA 1.231 56.082 54.840 0.019 0.000 0.759 177 L CB -0.464 41.606 42.059 0.018 0.000 0.914 177 L HN 0.377 nan 8.230 nan 0.000 0.439 178 S N 0.860 116.571 115.700 0.018 0.000 2.353 178 S HA -0.278 4.139 4.470 -0.089 0.000 0.222 178 S C 2.166 176.779 174.600 0.022 0.000 1.035 178 S CA 2.081 60.294 58.200 0.021 0.000 1.025 178 S CB -0.703 62.503 63.200 0.011 0.000 0.902 178 S HN 0.565 nan 8.310 nan 0.000 0.440 179 N N 1.008 119.718 118.700 0.017 0.000 2.069 179 N HA -0.033 4.654 4.740 -0.089 0.000 0.191 179 N C 2.184 177.712 175.510 0.030 0.000 1.031 179 N CA 2.099 55.160 53.050 0.019 0.000 0.852 179 N CB -1.440 37.055 38.487 0.014 0.000 1.018 179 N HN 0.739 nan 8.380 nan 0.000 0.423 180 A N -0.165 122.676 122.820 0.035 0.000 1.933 180 A HA 0.215 4.481 4.320 -0.089 0.000 0.218 180 A C 1.549 179.183 177.584 0.083 0.000 1.175 180 A CA 0.583 52.653 52.037 0.056 0.000 0.628 180 A CB -0.427 18.607 19.000 0.056 0.000 0.814 180 A HN 0.618 nan 8.150 nan 0.000 0.444 184 H N 2.018 121.087 119.070 -0.002 0.000 2.886 184 H HA 0.131 4.633 4.556 -0.091 0.000 0.329 184 H C 0.117 175.441 175.328 -0.006 0.000 1.044 184 H CA 0.415 56.460 56.048 -0.005 0.000 1.456 184 H CB 1.229 30.986 29.762 -0.010 0.000 1.464 184 H HN 0.329 nan 8.280 nan 0.000 0.573 185 D N 3.105 123.339 120.400 -0.277 0.000 2.191 185 D HA -0.180 4.407 4.640 -0.089 0.000 0.195 185 D C 0.740 177.084 176.300 0.073 0.000 1.003 185 D CA 1.383 55.320 54.000 -0.105 0.000 0.867 185 D CB 0.162 40.857 40.800 -0.176 0.000 0.926 185 D HN 0.631 nan 8.370 nan 0.000 0.450 186 D N -0.362 120.233 120.400 0.325 0.000 2.328 186 D HA 0.081 4.668 4.640 -0.089 0.000 0.221 186 D C 0.149 176.523 176.300 0.124 0.000 1.072 186 D CA -0.151 53.983 54.000 0.223 0.000 0.850 186 D CB 0.484 41.423 40.800 0.232 0.000 0.922 186 D HN 0.183 nan 8.370 nan 0.000 0.516 187 I N 0.767 121.413 120.570 0.127 0.000 2.315 187 I HA 0.134 4.251 4.170 -0.089 0.000 0.291 187 I C 1.264 177.404 176.117 0.038 0.000 1.006 187 I CA -0.227 61.104 61.300 0.051 0.000 1.265 187 I CB 1.898 39.924 38.000 0.044 0.000 1.387 187 I HN -0.175 nan 8.210 nan 0.000 0.475 188 A N 6.861 129.692 122.820 0.018 0.000 1.975 188 A HA 0.277 4.544 4.320 -0.089 0.000 0.215 188 A C 0.601 178.196 177.584 0.018 0.000 1.170 188 A CA 0.834 52.880 52.037 0.015 0.000 0.656 188 A CB 0.140 19.143 19.000 0.005 0.000 0.821 188 A HN 0.582 nan 8.150 nan 0.000 0.449 189 L N -0.679 120.552 121.223 0.013 0.000 2.505 189 L HA 0.563 4.850 4.340 -0.089 0.000 0.259 189 L C -2.031 174.849 176.870 0.018 0.000 0.952 189 L CA -0.822 54.031 54.840 0.022 0.000 0.840 189 L CB 2.115 44.186 42.059 0.019 0.000 1.358 189 L HN 0.146 nan 8.230 nan 0.000 0.409 190 I N 4.979 125.569 120.570 0.033 0.000 2.354 190 I HA 0.319 4.436 4.170 -0.089 0.000 0.286 190 I C -0.619 175.522 176.117 0.041 0.000 1.007 190 I CA -0.356 60.961 61.300 0.030 0.000 1.167 190 I CB 1.558 39.576 38.000 0.030 0.000 1.320 190 I HN 0.392 nan 8.210 nan 0.000 0.458 191 L N 6.802 128.050 121.223 0.041 0.000 2.270 191 L HA 0.578 4.864 4.340 -0.089 0.000 0.286 191 L C 0.185 177.101 176.870 0.076 0.000 1.059 191 L CA -0.356 54.526 54.840 0.069 0.000 0.839 191 L CB 0.961 43.072 42.059 0.087 0.000 1.221 191 L HN 0.652 nan 8.230 nan 0.000 0.431 192 A N 2.558 125.406 122.820 0.047 0.000 2.285 192 A HA 0.636 4.903 4.320 -0.089 0.000 0.310 192 A C -0.101 177.494 177.584 0.018 0.000 1.266 192 A CA -0.427 51.621 52.037 0.017 0.000 0.832 192 A CB 1.253 20.217 19.000 -0.060 0.000 1.163 192 A HN 0.555 nan 8.150 nan 0.000 0.499 193 T N 0.811 115.396 114.554 0.053 0.000 2.908 193 T HA 0.857 5.154 4.350 -0.089 0.000 0.290 193 T C 0.435 175.156 174.700 0.035 0.000 1.034 193 T CA 0.722 62.849 62.100 0.045 0.000 1.010 193 T CB 1.504 70.417 68.868 0.074 0.000 1.068 193 T HN 2.495 nan 8.240 nan 0.000 0.481 194 G N 1.563 110.374 108.800 0.018 0.000 2.250 194 G HA2 0.312 4.219 3.960 -0.089 0.000 0.189 194 G HA3 0.312 4.219 3.960 -0.089 0.000 0.189 194 G C 0.223 175.128 174.900 0.008 0.000 1.298 194 G CA -0.055 45.056 45.100 0.018 0.000 1.246 194 G HN 1.346 nan 8.290 nan 0.000 0.513 195 G N 0.938 109.748 108.800 0.017 0.000 2.569 195 G HA2 0.529 4.435 3.960 -0.089 0.000 0.249 195 G HA3 0.529 4.435 3.960 -0.089 0.000 0.249 195 G C -0.250 174.654 174.900 0.007 0.000 1.216 195 G CA 0.273 45.383 45.100 0.017 0.000 0.845 195 G HN 0.553 nan 8.290 nan 0.000 0.568 196 P HA -0.095 nan 4.420 nan 0.000 0.215 196 P C 1.502 178.810 177.300 0.014 0.000 1.157 196 P CA 1.321 64.436 63.100 0.026 0.000 0.874 196 P CB -0.267 31.463 31.700 0.051 0.000 0.790 200 K N 0.901 121.175 120.400 -0.210 0.000 2.147 200 K HA 0.197 4.463 4.320 -0.089 0.000 0.205 200 K C 1.987 178.569 176.600 -0.029 0.000 1.049 200 K CA 2.259 58.520 56.287 -0.043 0.000 0.936 200 K CB -0.946 31.587 32.500 0.055 0.000 0.722 200 K HN 0.843 nan 8.250 nan 0.000 0.446 201 A N 0.843 123.627 122.820 -0.060 0.000 1.969 201 A HA 0.333 4.599 4.320 -0.089 0.000 0.218 201 A C 2.752 180.317 177.584 -0.032 0.000 1.169 201 A CA 1.716 53.738 52.037 -0.025 0.000 0.635 201 A CB -0.606 18.382 19.000 -0.021 0.000 0.810 201 A HN 0.822 nan 8.150 nan 0.000 0.445 202 A N -1.294 121.459 122.820 -0.112 0.000 1.969 202 A HA -0.001 4.266 4.320 -0.089 0.000 0.218 202 A C 1.970 179.561 177.584 0.013 0.000 1.169 202 A CA 1.329 53.309 52.037 -0.096 0.000 0.635 202 A CB -0.673 18.212 19.000 -0.191 0.000 0.810 202 A HN 0.538 nan 8.150 nan 0.000 0.445 203 Y N 0.673 120.988 120.300 0.025 0.000 2.439 203 Y HA -0.000 4.494 4.550 -0.093 0.000 0.292 203 Y C 2.222 178.132 175.900 0.017 0.000 1.130 203 Y CA 0.659 58.771 58.100 0.021 0.000 1.254 203 Y CB -0.508 37.965 38.460 0.020 0.000 1.000 203 Y HN 0.257 nan 8.280 nan 0.000 0.554 204 S N -0.902 114.888 115.700 0.150 0.000 2.577 204 S HA -0.014 4.402 4.470 -0.089 0.000 0.219 204 S C 1.867 176.504 174.600 0.062 0.000 0.962 204 S CA 0.464 58.718 58.200 0.090 0.000 0.921 204 S CB -0.277 62.963 63.200 0.067 0.000 0.789 204 S HN 0.495 nan 8.310 nan 0.000 0.497 205 S N 1.434 117.173 115.700 0.064 0.000 2.453 205 S HA 0.193 4.609 4.470 -0.089 0.000 0.231 205 S C 1.681 176.307 174.600 0.042 0.000 1.005 205 S CA 0.612 58.840 58.200 0.046 0.000 0.949 205 S CB -0.654 62.572 63.200 0.044 0.000 0.774 205 S HN 0.851 nan 8.310 nan 0.000 0.510 206 G N 1.034 109.864 108.800 0.050 0.000 2.160 206 G HA2 -0.189 3.717 3.960 -0.089 0.000 0.244 206 G HA3 -0.189 3.717 3.960 -0.089 0.000 0.244 206 G C -0.179 174.744 174.900 0.037 0.000 1.022 206 G CA 0.272 45.395 45.100 0.039 0.000 0.741 206 G HN 0.527 nan 8.290 nan 0.000 0.508 207 K N -0.442 119.988 120.400 0.050 0.000 2.435 207 K HA 0.500 4.766 4.320 -0.089 0.000 0.251 207 K C -2.798 173.840 176.600 0.063 0.000 0.954 207 K CA -1.963 54.353 56.287 0.048 0.000 0.820 207 K CB 2.214 34.742 32.500 0.046 0.000 1.292 207 K HN -0.062 nan 8.250 nan 0.000 0.436 208 P HA 0.144 nan 4.420 nan 0.000 0.267 208 P C -1.391 175.960 177.300 0.085 0.000 1.205 208 P CA -0.017 63.121 63.100 0.064 0.000 0.765 208 P CB 0.572 32.300 31.700 0.047 0.000 0.828 209 A N 3.833 126.730 122.820 0.128 0.000 2.427 209 A HA 0.675 4.942 4.320 -0.089 0.000 0.298 209 A C -0.943 176.777 177.584 0.226 0.000 1.036 209 A CA -0.605 51.532 52.037 0.167 0.000 0.701 209 A CB 1.049 20.179 19.000 0.217 0.000 1.250 209 A HN 0.433 nan 8.150 nan 0.000 0.412 210 I N 2.136 122.804 120.570 0.164 0.000 2.406 210 I HA 0.556 4.672 4.170 -0.089 0.000 0.290 210 I C 0.645 176.851 176.117 0.148 0.000 0.999 210 I CA -0.599 60.803 61.300 0.169 0.000 1.124 210 I CB 2.170 40.212 38.000 0.069 0.000 1.289 210 I HN 0.742 nan 8.210 nan 0.000 0.441 211 G N 5.456 114.388 108.800 0.220 0.000 2.416 211 G HA2 0.655 4.561 3.960 -0.089 0.000 0.324 211 G HA3 0.655 4.561 3.960 -0.089 0.000 0.324 211 G C -0.605 174.365 174.900 0.117 0.000 1.194 211 G CA -0.287 44.873 45.100 0.100 0.000 0.922 211 G HN 0.356 nan 8.290 nan 0.000 0.467 216 N N 0.523 119.232 118.700 0.014 0.000 2.511 216 N HA 0.484 5.171 4.740 -0.089 0.000 0.249 216 N C -0.657 174.878 175.510 0.043 0.000 0.971 216 N CA -0.384 52.679 53.050 0.022 0.000 0.938 216 N CB 1.733 40.222 38.487 0.004 0.000 1.131 216 N HN 0.315 nan 8.380 nan 0.000 0.505 217 V N 6.249 126.200 119.914 0.061 0.000 2.348 217 V HA 0.440 4.507 4.120 -0.089 0.000 0.270 217 V C -1.902 174.261 176.094 0.115 0.000 1.037 217 V CA -1.336 61.018 62.300 0.091 0.000 0.872 217 V CB 0.933 32.812 31.823 0.094 0.000 1.002 217 V HN 0.659 nan 8.190 nan 0.000 0.464 218 P HA 0.408 nan 4.420 nan 0.000 0.288 218 P C -0.984 176.440 177.300 0.206 0.000 1.267 218 P CA -0.403 62.791 63.100 0.157 0.000 0.815 218 P CB 2.024 33.803 31.700 0.130 0.000 0.989 219 V N 3.574 123.619 119.914 0.218 0.000 2.448 219 V HA 0.257 4.323 4.120 -0.089 0.000 0.295 219 V C 0.305 176.532 176.094 0.222 0.000 1.025 219 V CA -0.802 61.639 62.300 0.235 0.000 0.859 219 V CB 2.097 34.076 31.823 0.260 0.000 0.988 219 V HN 0.274 nan 8.190 nan 0.000 0.431 220 V N 6.323 126.345 119.914 0.180 0.000 2.481 220 V HA 0.501 4.568 4.120 -0.089 0.000 0.286 220 V C -0.151 176.032 176.094 0.148 0.000 1.042 220 V CA -0.327 62.060 62.300 0.144 0.000 0.928 220 V CB 1.701 33.583 31.823 0.098 0.000 0.986 220 V HN 0.697 nan 8.190 nan 0.000 0.462 221 I N 4.729 125.386 120.570 0.145 0.000 2.420 221 I HA 0.336 4.452 4.170 -0.089 0.000 0.282 221 I C -0.274 175.908 176.117 0.108 0.000 1.019 221 I CA -0.630 60.741 61.300 0.118 0.000 1.130 221 I CB 1.479 39.496 38.000 0.029 0.000 1.262 221 I HN 0.733 nan 8.210 nan 0.000 0.454 222 D N 5.248 125.717 120.400 0.115 0.000 2.451 222 D HA 0.027 4.613 4.640 -0.089 0.000 0.259 222 D C 1.147 177.479 176.300 0.053 0.000 1.201 222 D CA -0.458 53.613 54.000 0.117 0.000 1.028 222 D CB 0.655 41.547 40.800 0.153 0.000 1.095 222 D HN 0.551 nan 8.370 nan 0.000 0.539 223 E N -0.684 119.542 120.200 0.044 0.000 2.409 223 E HA -0.167 4.130 4.350 -0.089 0.000 0.198 223 E C 1.108 177.704 176.600 -0.007 0.000 1.024 223 E CA 1.438 57.849 56.400 0.018 0.000 0.861 223 E CB -0.834 28.880 29.700 0.022 0.000 0.788 223 E HN 0.616 nan 8.360 nan 0.000 0.521 224 T N -1.971 112.570 114.554 -0.022 0.000 3.065 224 T HA 0.482 4.779 4.350 -0.089 0.000 0.252 224 T C 1.062 175.747 174.700 -0.025 0.000 1.099 224 T CA 0.144 62.223 62.100 -0.036 0.000 1.063 224 T CB 0.113 68.942 68.868 -0.065 0.000 0.948 224 T HN 0.334 nan 8.240 nan 0.000 0.506 225 A N 1.745 124.559 122.820 -0.012 0.000 2.475 225 A HA 0.224 4.491 4.320 -0.089 0.000 0.239 225 A C 0.385 177.960 177.584 -0.014 0.000 1.087 225 A CA -0.281 51.760 52.037 0.006 0.000 0.779 225 A CB -0.129 18.890 19.000 0.031 0.000 1.036 225 A HN 0.427 nan 8.150 nan 0.000 0.506 226 D N 1.488 121.884 120.400 -0.006 0.000 2.393 226 D HA 0.174 4.761 4.640 -0.089 0.000 0.232 226 D C 1.012 177.263 176.300 -0.081 0.000 1.192 226 D CA -0.364 53.618 54.000 -0.031 0.000 0.882 226 D CB 0.257 41.051 40.800 -0.010 0.000 1.038 226 D HN 0.333 nan 8.370 nan 0.000 0.499 227 I N 3.700 124.211 120.570 -0.098 0.000 2.252 227 I HA -0.260 3.857 4.170 -0.089 0.000 0.245 227 I C 2.120 178.132 176.117 -0.174 0.000 1.102 227 I CA 1.056 62.263 61.300 -0.155 0.000 1.385 227 I CB -0.518 37.399 38.000 -0.138 0.000 1.064 227 I HN 0.365 nan 8.210 nan 0.000 0.414 228 K N 0.994 121.329 120.400 -0.109 0.000 2.020 228 K HA -0.231 4.036 4.320 -0.089 0.000 0.212 228 K C 2.539 179.082 176.600 -0.094 0.000 1.050 228 K CA 2.441 58.685 56.287 -0.072 0.000 0.929 228 K CB -0.606 31.876 32.500 -0.030 0.000 0.714 228 K HN 0.350 nan 8.250 nan 0.000 0.443 229 R N 1.197 121.642 120.500 -0.092 0.000 2.081 229 R HA 0.039 4.325 4.340 -0.089 0.000 0.235 229 R C 2.387 178.552 176.300 -0.226 0.000 1.131 229 R CA 1.753 57.799 56.100 -0.090 0.000 0.960 229 R CB -1.571 28.715 30.300 -0.023 0.000 0.856 229 R HN 0.396 nan 8.270 nan 0.000 0.436 230 A N 0.411 123.003 122.820 -0.380 0.000 1.858 230 A HA 0.002 4.268 4.320 -0.089 0.000 0.216 230 A C 2.590 179.781 177.584 -0.655 0.000 1.190 230 A CA 1.729 53.241 52.037 -0.874 0.000 0.617 230 A CB -0.678 17.837 19.000 -0.809 0.000 0.827 230 A HN 0.336 nan 8.150 nan 0.000 0.443 231 V N 0.037 119.666 119.914 -0.473 0.000 2.252 231 V HA -0.321 3.746 4.120 -0.089 0.000 0.249 231 V C 3.084 178.919 176.094 -0.432 0.000 1.056 231 V CA 2.242 64.266 62.300 -0.460 0.000 1.022 231 V CB -1.344 30.152 31.823 -0.545 0.000 0.641 231 V HN 0.642 nan 8.190 nan 0.000 0.445 232 A N -0.362 122.220 122.820 -0.397 0.000 1.908 232 A HA -0.217 4.049 4.320 -0.089 0.000 0.218 232 A C 2.449 179.940 177.584 -0.154 0.000 1.181 232 A CA 2.407 54.255 52.037 -0.314 0.000 0.627 232 A CB -0.676 18.300 19.000 -0.040 0.000 0.818 232 A HN 0.555 nan 8.150 nan 0.000 0.445 233 S N -0.602 115.024 115.700 -0.124 0.000 2.387 233 S HA -0.074 4.342 4.470 -0.089 0.000 0.226 233 S C 1.781 176.393 174.600 0.020 0.000 1.026 233 S CA 1.147 59.342 58.200 -0.008 0.000 0.972 233 S CB -0.356 62.901 63.200 0.095 0.000 0.814 233 S HN 0.301 nan 8.310 nan 0.000 0.477 234 V N 1.890 121.777 119.914 -0.045 0.000 2.515 234 V HA -0.027 4.039 4.120 -0.089 0.000 0.250 234 V C 1.113 177.230 176.094 0.038 0.000 1.058 234 V CA 1.166 63.484 62.300 0.031 0.000 1.064 234 V CB -0.607 31.215 31.823 -0.001 0.000 0.675 234 V HN 0.321 nan 8.190 nan 0.000 0.461 238 K N 2.668 123.108 120.400 0.067 0.000 2.211 238 K HA 0.095 4.362 4.320 -0.089 0.000 0.203 238 K C 2.019 178.658 176.600 0.066 0.000 1.050 238 K CA 2.009 58.331 56.287 0.059 0.000 0.945 238 K CB -0.808 31.715 32.500 0.037 0.000 0.732 238 K HN 0.835 nan 8.250 nan 0.000 0.451 239 T N -3.013 111.592 114.554 0.085 0.000 3.023 239 T HA 0.159 4.455 4.350 -0.089 0.000 0.253 239 T C 0.489 175.232 174.700 0.071 0.000 1.038 239 T CA -0.612 61.524 62.100 0.061 0.000 0.962 239 T CB -0.361 68.534 68.868 0.045 0.000 1.018 239 T HN -0.047 nan 8.240 nan 0.000 0.521 240 F N 3.855 123.795 119.950 -0.016 0.000 2.571 240 F HA 0.282 4.755 4.527 -0.089 0.000 0.384 240 F C 0.745 176.529 175.800 -0.027 0.000 1.058 240 F CA -0.228 57.758 58.000 -0.023 0.000 1.200 240 F CB -0.113 38.867 39.000 -0.035 0.000 1.077 240 F HN 0.212 nan 8.300 nan 0.000 0.558 241 D N 4.589 124.684 120.400 -0.509 0.000 2.702 241 D HA -0.330 4.257 4.640 -0.089 0.000 0.233 241 D C 0.064 176.298 176.300 -0.110 0.000 1.164 241 D CA 1.371 55.190 54.000 -0.302 0.000 0.638 241 D CB -1.183 39.469 40.800 -0.247 0.000 1.041 241 D HN 0.769 nan 8.370 nan 0.000 0.422 242 N N -1.274 117.379 118.700 -0.079 0.000 2.721 242 N HA -0.188 4.499 4.740 -0.089 0.000 0.249 242 N C 0.995 176.502 175.510 -0.004 0.000 1.072 242 N CA 2.037 55.066 53.050 -0.035 0.000 0.710 242 N CB -1.557 36.902 38.487 -0.047 0.000 0.993 242 N HN 0.950 nan 8.380 nan 0.000 0.547 243 G N -2.282 106.538 108.800 0.034 0.000 2.160 243 G HA2 -0.312 3.595 3.960 -0.089 0.000 0.251 243 G HA3 -0.312 3.595 3.960 -0.089 0.000 0.251 243 G C 0.025 174.948 174.900 0.038 0.000 1.008 243 G CA 0.257 45.386 45.100 0.049 0.000 0.724 243 G HN 0.502 nan 8.290 nan 0.000 0.514 244 V N 0.786 120.724 119.914 0.040 0.000 2.299 244 V HA 0.563 4.629 4.120 -0.089 0.000 0.255 244 V C 0.197 176.329 176.094 0.063 0.000 1.100 244 V CA -0.296 62.020 62.300 0.026 0.000 0.938 244 V CB 1.224 33.049 31.823 0.004 0.000 1.139 244 V HN 0.350 nan 8.190 nan 0.000 0.490 245 V N 4.044 123.983 119.914 0.041 0.000 2.752 245 V HA 0.230 4.296 4.120 -0.089 0.000 0.302 245 V C -0.102 175.981 176.094 -0.017 0.000 1.133 245 V CA -0.786 61.537 62.300 0.039 0.000 0.919 245 V CB 2.076 33.928 31.823 0.050 0.000 1.026 245 V HN 0.852 nan 8.190 nan 0.000 0.429 246 C N 5.729 125.001 119.300 -0.047 0.000 2.648 246 C HA 0.576 4.982 4.460 -0.089 0.000 0.415 246 C C 1.410 176.340 174.990 -0.100 0.000 1.366 246 C CA 0.531 59.497 59.018 -0.086 0.000 1.756 246 C CB -0.997 26.685 27.740 -0.097 0.000 2.549 246 C HN 2.376 nan 8.230 nan 0.000 0.597 247 A N 4.731 127.470 122.820 -0.135 0.000 2.846 247 A HA -0.070 4.196 4.320 -0.089 0.000 0.287 247 A C 0.566 178.143 177.584 -0.012 0.000 1.469 247 A CA 0.977 52.947 52.037 -0.110 0.000 0.757 247 A CB -2.312 16.601 19.000 -0.144 0.000 1.033 247 A HN 2.340 nan 8.150 nan 0.000 0.516 248 S N 0.166 115.863 115.700 -0.005 0.000 2.672 248 S HA 0.616 5.032 4.470 -0.089 0.000 0.276 248 S C 0.159 174.790 174.600 0.051 0.000 1.207 248 S CA -0.237 57.977 58.200 0.023 0.000 1.002 248 S CB 1.017 64.229 63.200 0.020 0.000 0.998 248 S HN 0.849 nan 8.310 nan 0.000 0.542 249 E N 1.408 121.652 120.200 0.073 0.000 2.452 249 E HA 0.048 4.344 4.350 -0.089 0.000 0.261 249 E C -0.061 176.598 176.600 0.098 0.000 0.987 249 E CA -0.126 56.335 56.400 0.101 0.000 0.926 249 E CB 0.208 29.983 29.700 0.126 0.000 0.934 249 E HN 0.680 nan 8.360 nan 0.000 0.452 250 Q N 0.075 119.947 119.800 0.119 0.000 2.431 250 Q HA 0.322 4.609 4.340 -0.089 0.000 0.244 250 Q C 0.054 176.168 176.000 0.190 0.000 0.880 250 Q CA 0.755 56.638 55.803 0.133 0.000 0.954 250 Q CB 1.066 29.875 28.738 0.118 0.000 1.105 250 Q HN 0.659 nan 8.270 nan 0.000 0.558 251 A N 0.325 123.273 122.820 0.213 0.000 2.594 251 A HA 0.611 4.877 4.320 -0.089 0.000 0.295 251 A C -0.918 176.818 177.584 0.254 0.000 1.071 251 A CA -0.663 51.542 52.037 0.279 0.000 0.685 251 A CB 1.382 20.677 19.000 0.491 0.000 1.285 251 A HN -0.021 nan 8.150 nan 0.000 0.405 252 V N -0.245 119.812 119.914 0.239 0.000 2.427 252 V HA 0.765 4.832 4.120 -0.089 0.000 0.286 252 V C -0.359 175.899 176.094 0.274 0.000 1.034 252 V CA -0.487 61.945 62.300 0.220 0.000 0.893 252 V CB 0.847 32.771 31.823 0.168 0.000 0.982 252 V HN 0.611 nan 8.190 nan 0.000 0.452 253 I N 5.015 125.742 120.570 0.261 0.000 2.330 253 I HA 0.525 4.642 4.170 -0.089 0.000 0.289 253 I C -0.536 175.707 176.117 0.209 0.000 1.001 253 I CA -0.550 60.916 61.300 0.276 0.000 1.193 253 I CB 1.726 39.864 38.000 0.229 0.000 1.345 253 I HN 0.461 nan 8.210 nan 0.000 0.461 254 V N 6.948 127.000 119.914 0.230 0.000 2.540 254 V HA 0.338 4.405 4.120 -0.089 0.000 0.302 254 V C 0.229 176.468 176.094 0.241 0.000 1.035 254 V CA -0.898 61.512 62.300 0.183 0.000 0.873 254 V CB 2.040 33.906 31.823 0.072 0.000 0.992 254 V HN 0.346 nan 8.190 nan 0.000 0.428 255 V N 2.997 123.015 119.914 0.173 0.000 2.740 255 V HA -0.017 4.050 4.120 -0.089 0.000 0.303 255 V C 1.481 177.672 176.094 0.162 0.000 1.054 255 V CA 0.606 62.996 62.300 0.150 0.000 1.106 255 V CB 0.968 32.867 31.823 0.128 0.000 0.957 255 V HN 1.116 nan 8.190 nan 0.000 0.486 256 D N 2.436 122.908 120.400 0.119 0.000 2.182 256 D HA -0.209 4.378 4.640 -0.089 0.000 0.201 256 D C 1.954 178.308 176.300 0.090 0.000 0.986 256 D CA 1.804 55.855 54.000 0.084 0.000 0.847 256 D CB 0.160 40.967 40.800 0.012 0.000 0.942 256 D HN 0.798 nan 8.370 nan 0.000 0.467 257 E N -0.640 119.603 120.200 0.071 0.000 2.153 257 E HA -0.143 4.153 4.350 -0.089 0.000 0.194 257 E C 1.356 177.989 176.600 0.054 0.000 0.988 257 E CA 1.309 57.740 56.400 0.051 0.000 0.811 257 E CB 0.226 29.948 29.700 0.036 0.000 0.746 257 E HN 0.360 nan 8.360 nan 0.000 0.466 258 V N -1.732 118.224 119.914 0.070 0.000 3.176 258 V HA 0.157 4.223 4.120 -0.089 0.000 0.332 258 V C 1.152 177.275 176.094 0.050 0.000 1.414 258 V CA -0.469 61.853 62.300 0.037 0.000 1.133 258 V CB -0.649 31.174 31.823 -0.001 0.000 1.088 258 V HN 0.205 nan 8.190 nan 0.000 0.473 259 Y N 1.709 121.995 120.300 -0.023 0.000 2.133 259 Y HA -0.085 4.412 4.550 -0.089 0.000 0.287 259 Y C 2.239 178.115 175.900 -0.041 0.000 1.134 259 Y CA 2.265 60.350 58.100 -0.024 0.000 1.133 259 Y CB 0.184 38.642 38.460 -0.004 0.000 0.987 259 Y HN 0.292 nan 8.280 nan 0.000 0.502 260 D N 0.197 120.721 120.400 0.207 0.000 2.144 260 D HA -0.194 4.392 4.640 -0.089 0.000 0.199 260 D C 1.945 178.226 176.300 -0.032 0.000 0.984 260 D CA 1.372 55.427 54.000 0.093 0.000 0.834 260 D CB -0.285 40.569 40.800 0.090 0.000 0.955 260 D HN 0.568 nan 8.370 nan 0.000 0.465 261 E N 0.562 120.734 120.200 -0.046 0.000 2.023 261 E HA -0.158 4.138 4.350 -0.089 0.000 0.196 261 E C 2.214 178.705 176.600 -0.181 0.000 1.003 261 E CA 0.964 57.309 56.400 -0.091 0.000 0.809 261 E CB 0.107 29.763 29.700 -0.074 0.000 0.755 261 E HN -0.025 nan 8.360 nan 0.000 0.449 262 V N 1.690 121.453 119.914 -0.251 0.000 2.252 262 V HA -0.334 3.733 4.120 -0.089 0.000 0.249 262 V C 2.587 178.340 176.094 -0.568 0.000 1.056 262 V CA 2.434 64.468 62.300 -0.443 0.000 1.022 262 V CB -0.647 30.905 31.823 -0.451 0.000 0.641 262 V HN 0.348 nan 8.190 nan 0.000 0.445 263 K N 0.149 120.313 120.400 -0.394 0.000 2.103 263 K HA -0.270 3.996 4.320 -0.089 0.000 0.207 263 K C 2.262 178.801 176.600 -0.101 0.000 1.048 263 K CA 1.977 58.146 56.287 -0.196 0.000 0.930 263 K CB -0.305 32.103 32.500 -0.153 0.000 0.716 263 K HN 0.569 nan 8.250 nan 0.000 0.444 264 E N 1.003 121.133 120.200 -0.117 0.000 2.077 264 E HA -0.215 4.081 4.350 -0.089 0.000 0.193 264 E C 1.859 178.420 176.600 -0.066 0.000 0.989 264 E CA 1.001 57.361 56.400 -0.066 0.000 0.800 264 E CB -0.055 29.611 29.700 -0.056 0.000 0.746 264 E HN 0.223 nan 8.360 nan 0.000 0.452 265 R N -0.358 120.054 120.500 -0.148 0.000 2.189 265 R HA -0.071 4.215 4.340 -0.089 0.000 0.223 265 R C 2.147 178.467 176.300 0.034 0.000 1.092 265 R CA 0.483 56.528 56.100 -0.092 0.000 0.989 265 R CB -0.580 29.623 30.300 -0.162 0.000 0.876 265 R HN 0.244 nan 8.270 nan 0.000 0.457 266 F N 0.679 120.627 119.950 -0.003 0.000 2.134 266 F HA -0.134 4.339 4.527 -0.089 0.000 0.299 266 F C 2.487 178.308 175.800 0.035 0.000 1.097 266 F CA 1.002 59.002 58.000 0.000 0.000 1.264 266 F CB -0.960 37.996 39.000 -0.074 0.000 1.001 266 F HN 0.037 nan 8.300 nan 0.000 0.479 267 A N -0.612 122.322 122.820 0.191 0.000 1.978 267 A HA -0.174 4.093 4.320 -0.089 0.000 0.220 267 A C 2.345 179.976 177.584 0.079 0.000 1.170 267 A CA 1.928 54.024 52.037 0.099 0.000 0.636 267 A CB -1.043 17.981 19.000 0.039 0.000 0.810 267 A HN 0.333 nan 8.150 nan 0.000 0.448 268 S N -0.707 115.033 115.700 0.067 0.000 2.469 268 S HA -0.105 4.312 4.470 -0.089 0.000 0.238 268 S C 1.155 175.681 174.600 -0.124 0.000 0.998 268 S CA 0.918 59.094 58.200 -0.040 0.000 0.957 268 S CB -0.359 62.788 63.200 -0.089 0.000 0.764 268 S HN 0.762 nan 8.310 nan 0.000 0.514 269 H N -0.090 119.015 119.070 0.059 0.000 2.512 269 H HA 0.318 4.820 4.556 -0.089 0.000 0.276 269 H C 0.005 175.371 175.328 0.063 0.000 1.126 269 H CA -0.134 55.952 56.048 0.064 0.000 1.060 269 H CB 0.395 30.214 29.762 0.095 0.000 1.646 269 H HN 0.110 nan 8.280 nan 0.000 0.571 270 K N -0.052 120.428 120.400 0.133 0.000 3.341 270 K HA -0.158 4.108 4.320 -0.089 0.000 0.305 270 K C -0.077 176.580 176.600 0.095 0.000 1.270 270 K CA 0.654 56.998 56.287 0.096 0.000 0.897 270 K CB -1.411 31.131 32.500 0.071 0.000 1.264 270 K HN 0.418 nan 8.250 nan 0.000 0.468 271 A N 1.487 124.376 122.820 0.115 0.000 2.294 271 A HA 0.342 4.609 4.320 -0.089 0.000 0.316 271 A C -0.421 177.178 177.584 0.024 0.000 1.359 271 A CA -0.436 51.610 52.037 0.015 0.000 0.956 271 A CB 0.111 19.052 19.000 -0.099 0.000 1.155 271 A HN 0.321 nan 8.150 nan 0.000 0.544 272 H N 3.497 122.526 119.070 -0.069 0.000 2.742 272 H HA 0.327 4.829 4.556 -0.089 0.000 0.302 272 H C -0.945 174.324 175.328 -0.099 0.000 1.069 272 H CA -0.028 55.989 56.048 -0.052 0.000 1.446 272 H CB 0.964 30.704 29.762 -0.037 0.000 1.462 272 H HN 0.297 nan 8.280 nan 0.000 0.499 273 V N 8.132 127.796 119.914 -0.417 0.000 2.427 273 V HA 0.060 4.127 4.120 -0.089 0.000 0.268 273 V C 0.792 176.651 176.094 -0.391 0.000 1.046 273 V CA -0.465 61.642 62.300 -0.322 0.000 0.970 273 V CB 0.592 32.299 31.823 -0.192 0.000 1.001 273 V HN 0.595 nan 8.190 nan 0.000 0.476 274 L N 4.954 126.095 121.223 -0.138 0.000 2.426 274 L HA 0.252 4.538 4.340 -0.089 0.000 0.271 274 L C 1.106 177.948 176.870 -0.048 0.000 1.169 274 L CA 0.219 55.071 54.840 0.020 0.000 0.836 274 L CB 0.982 43.058 42.059 0.029 0.000 1.112 274 L HN 0.862 nan 8.230 nan 0.000 0.465 275 S N 1.705 117.412 115.700 0.012 0.000 2.589 275 S HA 0.173 4.590 4.470 -0.089 0.000 0.265 275 S C 1.303 175.896 174.600 -0.011 0.000 1.342 275 S CA -0.070 58.126 58.200 -0.007 0.000 1.005 275 S CB 1.166 64.377 63.200 0.019 0.000 0.909 275 S HN 0.676 nan 8.310 nan 0.000 0.555 276 K N 1.063 121.455 120.400 -0.014 0.000 2.113 276 K HA -0.115 4.151 4.320 -0.089 0.000 0.208 276 K C 2.201 178.808 176.600 0.012 0.000 1.047 276 K CA 2.471 58.753 56.287 -0.008 0.000 0.928 276 K CB -2.159 30.339 32.500 -0.004 0.000 0.716 276 K HN 0.861 nan 8.250 nan 0.000 0.446 277 T N 0.809 115.373 114.554 0.017 0.000 2.770 277 T HA -0.116 4.181 4.350 -0.089 0.000 0.263 277 T C 1.564 176.285 174.700 0.036 0.000 1.039 277 T CA 1.046 63.161 62.100 0.025 0.000 1.142 277 T CB -0.273 68.609 68.868 0.022 0.000 0.868 277 T HN 0.528 nan 8.240 nan 0.000 0.435 278 D N 1.745 122.170 120.400 0.042 0.000 2.097 278 D HA 0.007 4.593 4.640 -0.089 0.000 0.195 278 D C 2.509 178.857 176.300 0.079 0.000 0.989 278 D CA 1.348 55.383 54.000 0.057 0.000 0.827 278 D CB -0.713 40.134 40.800 0.078 0.000 0.966 278 D HN 0.388 nan 8.370 nan 0.000 0.456 279 A N 1.452 124.311 122.820 0.066 0.000 1.927 279 A HA -0.263 4.003 4.320 -0.089 0.000 0.220 279 A C 1.871 179.565 177.584 0.183 0.000 1.185 279 A CA 2.169 54.271 52.037 0.109 0.000 0.639 279 A CB -0.582 18.399 19.000 -0.033 0.000 0.820 279 A HN 0.093 nan 8.150 nan 0.000 0.451 280 D N -0.503 119.960 120.400 0.104 0.000 2.097 280 D HA -0.081 4.505 4.640 -0.089 0.000 0.195 280 D C 2.446 178.789 176.300 0.072 0.000 0.989 280 D CA 2.272 56.325 54.000 0.088 0.000 0.827 280 D CB -0.370 40.463 40.800 0.055 0.000 0.966 280 D HN 0.569 nan 8.370 nan 0.000 0.456 281 K N 0.964 121.400 120.400 0.060 0.000 2.032 281 K HA -0.114 4.152 4.320 -0.089 0.000 0.209 281 K C 2.383 179.006 176.600 0.039 0.000 1.048 281 K CA 1.491 57.802 56.287 0.040 0.000 0.927 281 K CB -1.244 31.274 32.500 0.031 0.000 0.712 281 K HN 0.119 nan 8.250 nan 0.000 0.441 282 V N 1.308 121.271 119.914 0.080 0.000 2.343 282 V HA -0.277 3.790 4.120 -0.089 0.000 0.247 282 V C 2.611 178.686 176.094 -0.032 0.000 1.051 282 V CA 2.030 64.367 62.300 0.061 0.000 1.036 282 V CB -0.647 31.282 31.823 0.178 0.000 0.654 282 V HN 0.561 nan 8.190 nan 0.000 0.451 283 R N 0.853 121.364 120.500 0.018 0.000 2.136 283 R HA -0.273 4.014 4.340 -0.089 0.000 0.242 283 R C 2.550 178.790 176.300 -0.100 0.000 1.131 283 R CA 2.531 58.578 56.100 -0.089 0.000 0.937 283 R CB -0.822 29.495 30.300 0.027 0.000 0.863 283 R HN 0.569 nan 8.270 nan 0.000 0.435 284 K N 0.744 121.117 120.400 -0.045 0.000 2.360 284 K HA -0.072 4.195 4.320 -0.089 0.000 0.201 284 K C 1.902 178.464 176.600 -0.063 0.000 1.046 284 K CA 1.698 57.956 56.287 -0.048 0.000 0.940 284 K CB -0.643 31.844 32.500 -0.021 0.000 0.748 284 K HN 0.156 nan 8.250 nan 0.000 0.465 285 V N 0.073 119.943 119.914 -0.072 0.000 3.471 285 V HA 0.136 4.203 4.120 -0.089 0.000 0.258 285 V C 2.067 178.096 176.094 -0.109 0.000 1.192 285 V CA 0.346 62.601 62.300 -0.075 0.000 1.116 285 V CB -0.025 31.765 31.823 -0.055 0.000 0.792 285 V HN 0.548 nan 8.190 nan 0.000 0.459 286 L N -0.535 120.592 121.223 -0.161 0.000 2.044 286 L HA 0.085 4.372 4.340 -0.089 0.000 0.205 286 L C 0.575 177.333 176.870 -0.187 0.000 1.075 286 L CA 1.235 55.949 54.840 -0.209 0.000 0.747 286 L CB -0.009 41.842 42.059 -0.348 0.000 0.903 286 L HN 0.183 nan 8.230 nan 0.000 0.435 287 L N 0.115 121.219 121.223 -0.198 0.000 2.334 287 L HA 0.506 4.793 4.340 -0.089 0.000 0.276 287 L C -0.776 176.017 176.870 -0.128 0.000 1.014 287 L CA -0.385 54.341 54.840 -0.190 0.000 0.815 287 L CB 2.420 44.305 42.059 -0.290 0.000 1.268 287 L HN -0.041 nan 8.230 nan 0.000 0.428 288 I N 0.612 121.125 120.570 -0.096 0.000 2.607 288 I HA 0.254 4.371 4.170 -0.089 0.000 0.290 288 I C 0.313 176.404 176.117 -0.044 0.000 1.129 288 I CA -0.208 61.056 61.300 -0.061 0.000 1.042 288 I CB 2.013 39.986 38.000 -0.046 0.000 1.242 288 I HN 0.872 nan 8.210 nan 0.000 0.421 289 D N 3.610 123.992 120.400 -0.029 0.000 2.751 289 D HA -0.073 4.514 4.640 -0.089 0.000 0.233 289 D C 1.279 177.577 176.300 -0.003 0.000 1.149 289 D CA 1.374 55.368 54.000 -0.009 0.000 0.682 289 D CB -1.780 39.020 40.800 -0.001 0.000 1.068 289 D HN 1.658 nan 8.370 nan 0.000 0.429 290 G N -2.911 105.872 108.800 -0.027 0.000 2.184 290 G HA2 0.239 4.145 3.960 -0.089 0.000 0.264 290 G HA3 0.239 4.145 3.960 -0.089 0.000 0.264 290 G C 0.645 175.516 174.900 -0.050 0.000 0.975 290 G CA 1.522 46.608 45.100 -0.023 0.000 0.642 290 G HN 2.445 nan 8.290 nan 0.000 0.536 291 A N -0.492 122.297 122.820 -0.051 0.000 2.354 291 A HA 0.832 5.098 4.320 -0.089 0.000 0.321 291 A C 0.071 177.613 177.584 -0.070 0.000 1.125 291 A CA -0.510 51.506 52.037 -0.035 0.000 0.799 291 A CB 1.384 20.384 19.000 -0.001 0.000 1.293 291 A HN 1.391 nan 8.150 nan 0.000 0.452 292 L N 1.458 122.649 121.223 -0.053 0.000 2.559 292 L HA 0.044 4.330 4.340 -0.089 0.000 0.274 292 L C 0.423 177.260 176.870 -0.056 0.000 1.205 292 L CA 0.372 55.173 54.840 -0.065 0.000 0.907 292 L CB -0.429 41.608 42.059 -0.037 0.000 1.153 292 L HN 0.762 nan 8.230 nan 0.000 0.490 293 N N 3.944 122.600 118.700 -0.073 0.000 2.420 293 N HA 0.177 4.864 4.740 -0.089 0.000 0.262 293 N C 0.908 176.387 175.510 -0.051 0.000 1.144 293 N CA 0.611 53.626 53.050 -0.059 0.000 0.952 293 N CB 1.326 39.771 38.487 -0.070 0.000 1.081 293 N HN 0.748 nan 8.380 nan 0.000 0.480 294 A N 4.264 127.062 122.820 -0.038 0.000 1.948 294 A HA -0.194 4.073 4.320 -0.089 0.000 0.220 294 A C 2.122 179.677 177.584 -0.049 0.000 1.177 294 A CA 2.384 54.395 52.037 -0.042 0.000 0.636 294 A CB -1.096 17.887 19.000 -0.028 0.000 0.815 294 A HN 0.776 nan 8.150 nan 0.000 0.449 295 K N 0.344 120.718 120.400 -0.042 0.000 2.439 295 K HA 0.211 4.477 4.320 -0.089 0.000 0.197 295 K C 1.550 178.122 176.600 -0.046 0.000 1.041 295 K CA 1.167 57.429 56.287 -0.041 0.000 0.970 295 K CB -0.963 31.517 32.500 -0.034 0.000 0.773 295 K HN 1.002 nan 8.250 nan 0.000 0.479 296 I N -3.015 117.523 120.570 -0.053 0.000 3.854 296 I HA 0.204 4.321 4.170 -0.089 0.000 0.312 296 I C 0.200 176.285 176.117 -0.053 0.000 1.273 296 I CA -0.100 61.167 61.300 -0.055 0.000 1.298 296 I CB 0.162 38.121 38.000 -0.068 0.000 1.071 296 I HN -0.121 nan 8.210 nan 0.000 0.428 297 V N 4.152 124.033 119.914 -0.055 0.000 2.540 297 V HA 0.257 4.324 4.120 -0.089 0.000 0.297 297 V C 1.571 177.635 176.094 -0.050 0.000 1.024 297 V CA 1.199 63.468 62.300 -0.052 0.000 1.105 297 V CB -0.228 31.561 31.823 -0.057 0.000 0.938 297 V HN 0.761 nan 8.190 nan 0.000 0.482 298 G N 3.643 112.417 108.800 -0.043 0.000 2.179 298 G HA2 -0.203 3.704 3.960 -0.089 0.000 0.257 298 G HA3 -0.203 3.704 3.960 -0.089 0.000 0.257 298 G C 0.094 174.966 174.900 -0.047 0.000 1.010 298 G CA -0.036 45.037 45.100 -0.045 0.000 0.736 298 G HN 0.616 nan 8.290 nan 0.000 0.513 299 Q N -0.195 119.579 119.800 -0.043 0.000 2.235 299 Q HA 0.521 4.807 4.340 -0.089 0.000 0.256 299 Q C -2.318 173.661 176.000 -0.035 0.000 0.951 299 Q CA -2.063 53.715 55.803 -0.041 0.000 0.890 299 Q CB 1.721 30.435 28.738 -0.040 0.000 1.279 299 Q HN 0.225 nan 8.270 nan 0.000 0.444 300 P HA 0.108 nan 4.420 nan 0.000 0.274 300 P C 0.029 177.313 177.300 -0.027 0.000 1.237 300 P CA -0.004 63.078 63.100 -0.029 0.000 0.793 300 P CB 0.573 32.255 31.700 -0.031 0.000 0.977 301 A N 1.734 124.542 122.820 -0.021 0.000 1.927 301 A HA -0.244 4.022 4.320 -0.089 0.000 0.220 301 A C 1.988 179.550 177.584 -0.036 0.000 1.185 301 A CA 2.942 54.967 52.037 -0.021 0.000 0.639 301 A CB -2.254 16.738 19.000 -0.015 0.000 0.820 301 A HN 0.677 nan 8.150 nan 0.000 0.451 302 T N -2.199 112.331 114.554 -0.039 0.000 2.821 302 T HA 0.102 4.398 4.350 -0.089 0.000 0.267 302 T C 1.928 176.602 174.700 -0.044 0.000 1.046 302 T CA 1.649 63.719 62.100 -0.049 0.000 1.139 302 T CB -0.579 68.264 68.868 -0.042 0.000 0.871 302 T HN 0.630 nan 8.240 nan 0.000 0.454 303 A N 1.460 124.258 122.820 -0.037 0.000 1.929 303 A HA 0.205 4.472 4.320 -0.089 0.000 0.216 303 A C 2.360 179.923 177.584 -0.035 0.000 1.176 303 A CA 1.078 53.094 52.037 -0.035 0.000 0.628 303 A CB -0.755 18.225 19.000 -0.034 0.000 0.816 303 A HN 0.576 nan 8.150 nan 0.000 0.444 304 I N -0.197 120.352 120.570 -0.035 0.000 2.394 304 I HA -0.230 3.886 4.170 -0.089 0.000 0.251 304 I C 2.877 178.976 176.117 -0.030 0.000 1.136 304 I CA 0.885 62.165 61.300 -0.033 0.000 1.425 304 I CB -0.252 37.730 38.000 -0.030 0.000 1.079 304 I HN 0.341 nan 8.210 nan 0.000 0.425 305 A N 0.776 123.574 122.820 -0.038 0.000 1.898 305 A HA -0.095 4.171 4.320 -0.089 0.000 0.216 305 A C 1.722 179.281 177.584 -0.042 0.000 1.181 305 A CA 1.575 53.583 52.037 -0.048 0.000 0.620 305 A CB -1.036 17.911 19.000 -0.087 0.000 0.819 305 A HN 0.421 nan 8.150 nan 0.000 0.442 309 G N -0.442 108.349 108.800 -0.015 0.000 2.248 309 G HA2 0.060 3.967 3.960 -0.089 0.000 0.263 309 G HA3 0.060 3.967 3.960 -0.089 0.000 0.263 309 G C -0.154 174.738 174.900 -0.013 0.000 1.082 309 G CA 0.328 45.420 45.100 -0.013 0.000 0.863 309 G HN 1.376 nan 8.290 nan 0.000 0.495 310 V N -0.438 119.462 119.914 -0.022 0.000 2.604 310 V HA 0.891 4.958 4.120 -0.089 0.000 0.305 310 V C 0.528 176.587 176.094 -0.058 0.000 1.043 310 V CA -0.228 62.055 62.300 -0.029 0.000 0.888 310 V CB 1.806 33.617 31.823 -0.021 0.000 0.995 310 V HN 0.882 nan 8.190 nan 0.000 0.429 311 K N 2.637 123.001 120.400 -0.059 0.000 2.201 311 K HA 0.822 5.088 4.320 -0.089 0.000 0.278 311 K C -0.965 175.548 176.600 -0.145 0.000 1.027 311 K CA -0.384 55.860 56.287 -0.072 0.000 0.909 311 K CB 1.656 34.136 32.500 -0.034 0.000 1.062 311 K HN 0.616 nan 8.250 nan 0.000 0.465 312 V N 4.138 123.953 119.914 -0.165 0.000 2.969 312 V HA 0.519 4.585 4.120 -0.089 0.000 0.304 312 V C -2.537 173.481 176.094 -0.127 0.000 1.192 312 V CA -1.788 60.347 62.300 -0.276 0.000 0.962 312 V CB 2.455 34.047 31.823 -0.384 0.000 1.045 312 V HN 0.913 nan 8.190 nan 0.000 0.428 313 P HA 0.201 nan 4.420 nan 0.000 0.267 313 P C 0.548 177.831 177.300 -0.028 0.000 1.200 313 P CA 0.291 63.381 63.100 -0.018 0.000 0.772 313 P CB 0.763 32.478 31.700 0.025 0.000 0.855 314 A N 2.669 125.478 122.820 -0.019 0.000 2.076 314 A HA -0.185 4.082 4.320 -0.089 0.000 0.220 314 A C 1.446 179.022 177.584 -0.014 0.000 1.160 314 A CA 1.883 53.908 52.037 -0.020 0.000 0.653 314 A CB -0.846 18.145 19.000 -0.015 0.000 0.801 314 A HN 0.689 nan 8.150 nan 0.000 0.455 315 D N -1.188 119.209 120.400 -0.005 0.000 2.349 315 D HA 0.007 4.594 4.640 -0.089 0.000 0.214 315 D C 0.726 177.032 176.300 0.010 0.000 1.063 315 D CA 0.652 54.654 54.000 0.002 0.000 0.847 315 D CB -1.023 39.781 40.800 0.006 0.000 0.933 315 D HN 0.205 nan 8.370 nan 0.000 0.513 316 T N -0.126 114.431 114.554 0.006 0.000 2.870 316 T HA 0.160 4.456 4.350 -0.089 0.000 0.300 316 T C 0.787 175.493 174.700 0.010 0.000 0.989 316 T CA -0.145 61.966 62.100 0.018 0.000 1.139 316 T CB 1.204 70.082 68.868 0.017 0.000 0.920 316 T HN -0.020 nan 8.240 nan 0.000 0.537 317 K N 2.750 123.165 120.400 0.024 0.000 2.335 317 K HA 0.310 4.577 4.320 -0.089 0.000 0.195 317 K C -0.265 176.341 176.600 0.010 0.000 1.058 317 K CA 0.153 56.452 56.287 0.019 0.000 0.988 317 K CB 0.801 33.324 32.500 0.038 0.000 0.880 317 K HN 0.449 nan 8.250 nan 0.000 0.513 318 V N 2.114 122.031 119.914 0.004 0.000 2.851 318 V HA 0.280 4.346 4.120 -0.089 0.000 0.307 318 V C -0.967 175.108 176.094 -0.031 0.000 1.129 318 V CA -0.926 61.360 62.300 -0.023 0.000 0.932 318 V CB 2.144 33.933 31.823 -0.057 0.000 1.024 318 V HN 0.066 nan 8.190 nan 0.000 0.426 319 L N 4.990 126.208 121.223 -0.009 0.000 2.305 319 L HA 0.549 4.835 4.340 -0.089 0.000 0.281 319 L C -0.689 176.145 176.870 -0.061 0.000 1.085 319 L CA -0.435 54.417 54.840 0.022 0.000 0.813 319 L CB 1.031 43.149 42.059 0.098 0.000 1.157 319 L HN 0.393 nan 8.230 nan 0.000 0.436 320 I N 2.705 123.164 120.570 -0.185 0.000 2.362 320 I HA 0.357 4.474 4.170 -0.089 0.000 0.289 320 I C 0.547 176.351 176.117 -0.521 0.000 0.994 320 I CA -0.128 60.938 61.300 -0.390 0.000 1.158 320 I CB 1.452 39.121 38.000 -0.552 0.000 1.315 320 I HN 0.603 nan 8.210 nan 0.000 0.451 321 G N 5.885 114.057 108.800 -1.047 0.000 2.384 321 G HA2 0.462 4.369 3.960 -0.089 0.000 0.316 321 G HA3 0.462 4.369 3.960 -0.089 0.000 0.316 321 G C -0.321 173.927 174.900 -1.088 0.000 1.160 321 G CA -0.432 43.691 45.100 -1.629 0.000 0.936 321 G HN 0.595 nan 8.290 nan 0.000 0.455 322 E N 1.496 121.330 120.200 -0.609 0.000 2.316 322 E HA 0.340 4.637 4.350 -0.089 0.000 0.275 322 E C 0.887 177.257 176.600 -0.383 0.000 1.029 322 E CA -0.373 55.777 56.400 -0.415 0.000 0.871 322 E CB 1.553 31.158 29.700 -0.157 0.000 1.022 322 E HN 0.494 nan 8.360 nan 0.000 0.418 323 G N 2.768 111.265 108.800 -0.505 0.000 2.398 323 G HA2 0.224 4.131 3.960 -0.089 0.000 0.246 323 G HA3 0.224 4.131 3.960 -0.089 0.000 0.246 323 G C 0.158 175.077 174.900 0.033 0.000 1.289 323 G CA -0.550 44.486 45.100 -0.107 0.000 0.869 323 G HN 0.483 nan 8.290 nan 0.000 0.543 324 L N 2.128 123.404 121.223 0.088 0.000 2.295 324 L HA 0.663 4.950 4.340 -0.089 0.000 0.288 324 L C 0.933 177.868 176.870 0.108 0.000 1.079 324 L CA -0.116 54.765 54.840 0.069 0.000 0.830 324 L CB -0.088 42.003 42.059 0.054 0.000 1.200 324 L HN 1.091 nan 8.230 nan 0.000 0.438 325 G N 3.526 112.380 108.800 0.090 0.000 2.525 325 G HA2 -0.227 3.680 3.960 -0.089 0.000 0.248 325 G HA3 -0.227 3.680 3.960 -0.089 0.000 0.248 325 G C -0.257 174.759 174.900 0.193 0.000 1.238 325 G CA -0.141 45.021 45.100 0.103 0.000 0.926 325 G HN 0.771 nan 8.290 nan 0.000 0.574 326 K N -0.541 119.945 120.400 0.143 0.000 2.090 326 K HA 0.594 4.861 4.320 -0.089 0.000 0.249 326 K C 0.573 177.180 176.600 0.011 0.000 0.995 326 K CA -0.707 55.645 56.287 0.108 0.000 0.914 326 K CB 1.683 34.207 32.500 0.040 0.000 1.057 326 K HN 0.457 nan 8.250 nan 0.000 0.462 327 V N 1.682 121.435 119.914 -0.270 0.000 2.752 327 V HA -0.063 4.004 4.120 -0.089 0.000 0.306 327 V C 0.320 176.291 176.094 -0.206 0.000 1.099 327 V CA 0.860 62.811 62.300 -0.582 0.000 1.240 327 V CB 0.689 32.171 31.823 -0.568 0.000 0.887 327 V HN 0.832 nan 8.190 nan 0.000 0.499 328 S N 2.925 118.545 115.700 -0.134 0.000 2.552 328 S HA 0.353 4.769 4.470 -0.089 0.000 0.272 328 S C 0.052 174.698 174.600 0.077 0.000 1.150 328 S CA -0.529 57.679 58.200 0.013 0.000 0.849 328 S CB 0.925 64.168 63.200 0.071 0.000 1.113 328 S HN 0.661 nan 8.310 nan 0.000 0.458 329 Y N 3.000 123.310 120.300 0.016 0.000 2.241 329 Y HA -0.117 4.379 4.550 -0.090 0.000 0.286 329 Y C 2.109 178.146 175.900 0.230 0.000 1.166 329 Y CA 3.151 61.304 58.100 0.089 0.000 1.203 329 Y CB -0.548 37.951 38.460 0.065 0.000 0.977 329 Y HN 0.867 nan 8.280 nan 0.000 0.529 330 D N -0.767 119.731 120.400 0.163 0.000 2.348 330 D HA -0.061 4.526 4.640 -0.089 0.000 0.216 330 D C 0.311 176.643 176.300 0.054 0.000 0.970 330 D CA 0.944 54.996 54.000 0.087 0.000 0.889 330 D CB -0.374 40.509 40.800 0.139 0.000 0.912 330 D HN 0.390 nan 8.370 nan 0.000 0.524 331 D N -1.124 119.349 120.400 0.122 0.000 2.427 331 D HA 0.543 5.130 4.640 -0.089 0.000 0.226 331 D C 1.432 177.865 176.300 0.222 0.000 1.076 331 D CA -0.042 54.080 54.000 0.203 0.000 0.849 331 D CB 1.121 42.124 40.800 0.339 0.000 1.052 331 D HN 0.073 nan 8.370 nan 0.000 0.515 332 A N 3.636 126.487 122.820 0.051 0.000 1.997 332 A HA -0.210 4.056 4.320 -0.089 0.000 0.221 332 A C 1.694 179.266 177.584 -0.020 0.000 1.172 332 A CA 1.089 53.054 52.037 -0.119 0.000 0.645 332 A CB -0.796 18.036 19.000 -0.280 0.000 0.813 332 A HN 0.643 nan 8.150 nan 0.000 0.454 333 F N -0.384 119.671 119.950 0.174 0.000 2.641 333 F HA 0.054 4.528 4.527 -0.089 0.000 0.298 333 F C 2.365 178.398 175.800 0.389 0.000 1.146 333 F CA 0.692 58.823 58.000 0.219 0.000 1.464 333 F CB -0.054 39.011 39.000 0.107 0.000 1.101 333 F HN 0.270 nan 8.300 nan 0.000 0.585 334 A N -1.808 121.318 122.820 0.510 0.000 2.178 334 A HA 0.043 4.309 4.320 -0.089 0.000 0.211 334 A C 0.809 178.439 177.584 0.078 0.000 1.157 334 A CA 0.122 52.302 52.037 0.237 0.000 0.780 334 A CB -0.575 18.417 19.000 -0.013 0.000 0.828 334 A HN 0.257 nan 8.150 nan 0.000 0.476 335 H N -0.285 118.809 119.070 0.039 0.000 2.495 335 H HA 0.270 4.773 4.556 -0.089 0.000 0.350 335 H C -0.175 175.157 175.328 0.007 0.000 1.202 335 H CA -0.556 55.486 56.048 -0.009 0.000 1.322 335 H CB 0.881 30.597 29.762 -0.078 0.000 1.544 335 H HN 0.385 nan 8.280 nan 0.000 0.565 336 E N 1.183 121.452 120.200 0.115 0.000 2.417 336 E HA -0.026 4.270 4.350 -0.089 0.000 0.261 336 E C -0.205 176.419 176.600 0.040 0.000 1.000 336 E CA 0.298 56.737 56.400 0.065 0.000 0.919 336 E CB 0.510 30.236 29.700 0.043 0.000 0.955 336 E HN 0.535 nan 8.360 nan 0.000 0.455 337 K N 3.716 124.124 120.400 0.013 0.000 2.450 337 K HA 0.247 4.514 4.320 -0.089 0.000 0.206 337 K C -0.036 176.547 176.600 -0.028 0.000 1.148 337 K CA -0.095 56.174 56.287 -0.031 0.000 1.014 337 K CB 0.167 32.632 32.500 -0.059 0.000 0.966 337 K HN 0.576 nan 8.250 nan 0.000 0.566 338 L N 2.762 123.979 121.223 -0.009 0.000 3.833 338 L HA -0.300 3.986 4.340 -0.089 0.000 0.447 338 L C -0.666 176.196 176.870 -0.014 0.000 1.213 338 L CA 0.492 55.326 54.840 -0.010 0.000 0.801 338 L CB -2.008 40.040 42.059 -0.019 0.000 1.676 338 L HN 0.375 nan 8.230 nan 0.000 0.883 339 S N -2.912 112.785 115.700 -0.006 0.000 2.615 339 S HA 0.639 5.055 4.470 -0.089 0.000 0.268 339 S C -3.059 171.544 174.600 0.006 0.000 1.146 339 S CA -1.352 56.842 58.200 -0.009 0.000 0.818 339 S CB 2.259 65.442 63.200 -0.028 0.000 1.111 339 S HN -0.103 nan 8.310 nan 0.000 0.465 340 P HA 0.328 nan 4.420 nan 0.000 0.252 340 P C -0.581 176.728 177.300 0.015 0.000 1.727 340 P CA 0.197 63.303 63.100 0.011 0.000 1.134 340 P CB -0.404 31.300 31.700 0.006 0.000 1.876 341 T N 0.138 114.712 114.554 0.032 0.000 2.942 341 T HA 0.699 4.996 4.350 -0.089 0.000 0.327 341 T C -1.247 173.515 174.700 0.103 0.000 1.360 341 T CA -0.782 61.370 62.100 0.086 0.000 1.055 341 T CB 1.008 69.934 68.868 0.098 0.000 1.261 341 T HN 0.024 nan 8.240 nan 0.000 0.485 342 L N 1.295 122.600 121.223 0.138 0.000 2.526 342 L HA 0.689 4.976 4.340 -0.089 0.000 0.263 342 L C 0.770 177.705 176.870 0.107 0.000 0.943 342 L CA -0.916 53.986 54.840 0.102 0.000 0.859 342 L CB 2.289 44.310 42.059 -0.063 0.000 1.313 342 L HN 1.115 nan 8.230 nan 0.000 0.406 346 R N 1.871 122.607 120.500 0.394 0.000 2.308 346 R HA 0.857 5.144 4.340 -0.089 0.000 0.305 346 R C -0.842 175.552 176.300 0.156 0.000 1.053 346 R CA -0.325 55.895 56.100 0.200 0.000 0.957 346 R CB 1.127 31.311 30.300 -0.194 0.000 1.022 346 R HN 0.796 nan 8.270 nan 0.000 0.461 347 A N 3.015 125.924 122.820 0.148 0.000 2.355 347 A HA 0.273 4.540 4.320 -0.089 0.000 0.324 347 A C -0.151 177.473 177.584 0.066 0.000 1.117 347 A CA -0.810 51.287 52.037 0.100 0.000 0.785 347 A CB 1.246 20.311 19.000 0.108 0.000 1.254 347 A HN 0.846 nan 8.150 nan 0.000 0.453 348 D N 0.584 121.009 120.400 0.042 0.000 2.224 348 D HA -0.017 4.569 4.640 -0.089 0.000 0.205 348 D C 0.368 176.695 176.300 0.044 0.000 0.965 348 D CA 1.715 55.733 54.000 0.030 0.000 0.852 348 D CB 0.056 40.868 40.800 0.020 0.000 0.947 348 D HN 0.799 nan 8.370 nan 0.000 0.494 349 N N -2.163 116.570 118.700 0.056 0.000 3.355 349 N HA -0.049 4.637 4.740 -0.089 0.000 0.238 349 N C 0.244 175.813 175.510 0.099 0.000 1.466 349 N CA -0.706 52.392 53.050 0.081 0.000 0.882 349 N CB 0.542 39.067 38.487 0.063 0.000 1.406 349 N HN -0.196 nan 8.380 nan 0.000 0.500 350 F N 0.984 120.932 119.950 -0.004 0.000 2.087 350 F HA -0.132 4.342 4.527 -0.090 0.000 0.299 350 F C 2.012 177.819 175.800 0.011 0.000 1.100 350 F CA 1.913 59.910 58.000 -0.006 0.000 1.226 350 F CB -0.133 38.837 39.000 -0.050 0.000 0.983 350 F HN 0.624 nan 8.300 nan 0.000 0.479 351 E N -0.547 119.475 120.200 -0.297 0.000 2.107 351 E HA -0.219 4.078 4.350 -0.089 0.000 0.191 351 E C 1.774 178.278 176.600 -0.159 0.000 0.982 351 E CA 1.184 57.376 56.400 -0.347 0.000 0.809 351 E CB -0.314 29.283 29.700 -0.173 0.000 0.756 351 E HN 0.486 nan 8.360 nan 0.000 0.459 352 D N 0.490 120.841 120.400 -0.083 0.000 2.144 352 D HA -0.116 4.470 4.640 -0.089 0.000 0.199 352 D C 1.861 178.144 176.300 -0.028 0.000 0.984 352 D CA 1.282 55.264 54.000 -0.030 0.000 0.834 352 D CB 0.056 40.857 40.800 0.002 0.000 0.955 352 D HN 0.144 nan 8.370 nan 0.000 0.465 353 A N -0.136 122.656 122.820 -0.047 0.000 1.858 353 A HA -0.133 4.133 4.320 -0.089 0.000 0.216 353 A C 2.505 180.085 177.584 -0.006 0.000 1.190 353 A CA 1.745 53.782 52.037 0.000 0.000 0.617 353 A CB -0.992 18.028 19.000 0.034 0.000 0.827 353 A HN 0.185 nan 8.150 nan 0.000 0.443 354 V N 0.092 119.942 119.914 -0.107 0.000 2.324 354 V HA -0.313 3.753 4.120 -0.089 0.000 0.250 354 V C 3.054 179.151 176.094 0.005 0.000 1.060 354 V CA 2.134 64.439 62.300 0.009 0.000 1.042 354 V CB -1.421 30.394 31.823 -0.014 0.000 0.650 354 V HN 0.637 nan 8.190 nan 0.000 0.450 355 A N -0.798 122.014 122.820 -0.014 0.000 1.908 355 A HA -0.303 3.964 4.320 -0.089 0.000 0.218 355 A C 2.195 179.766 177.584 -0.023 0.000 1.181 355 A CA 2.079 54.107 52.037 -0.014 0.000 0.627 355 A CB -0.484 18.512 19.000 -0.006 0.000 0.818 355 A HN 0.653 nan 8.150 nan 0.000 0.445 356 Q N -0.819 118.971 119.800 -0.018 0.000 2.119 356 Q HA -0.022 4.265 4.340 -0.089 0.000 0.201 356 Q C 2.410 178.381 176.000 -0.049 0.000 0.972 356 Q CA 1.073 56.848 55.803 -0.046 0.000 0.847 356 Q CB -0.365 28.347 28.738 -0.043 0.000 0.903 356 Q HN 0.687 nan 8.270 nan 0.000 0.433 357 A N 0.599 123.423 122.820 0.007 0.000 1.940 357 A HA -0.159 4.108 4.320 -0.089 0.000 0.219 357 A C 2.345 179.915 177.584 -0.024 0.000 1.176 357 A CA 1.367 53.421 52.037 0.028 0.000 0.631 357 A CB -0.770 18.306 19.000 0.127 0.000 0.814 357 A HN 0.211 nan 8.150 nan 0.000 0.446 358 V N 0.447 120.334 119.914 -0.044 0.000 2.324 358 V HA -0.200 3.866 4.120 -0.089 0.000 0.250 358 V C 1.789 177.849 176.094 -0.057 0.000 1.060 358 V CA 1.912 64.173 62.300 -0.065 0.000 1.042 358 V CB -1.467 30.314 31.823 -0.070 0.000 0.650 358 V HN 0.591 nan 8.190 nan 0.000 0.450 362 E N 0.870 121.050 120.200 -0.033 0.000 2.051 362 E HA -0.189 4.108 4.350 -0.089 0.000 0.192 362 E C 1.790 178.380 176.600 -0.017 0.000 0.991 362 E CA 2.140 58.525 56.400 -0.026 0.000 0.799 362 E CB -0.508 29.173 29.700 -0.031 0.000 0.748 362 E HN 0.663 nan 8.360 nan 0.000 0.449 363 I N 0.884 121.433 120.570 -0.035 0.000 2.194 363 I HA -0.175 3.942 4.170 -0.089 0.000 0.246 363 I C 2.911 179.007 176.117 -0.036 0.000 1.093 363 I CA 1.416 62.686 61.300 -0.051 0.000 1.355 363 I CB -0.431 37.443 38.000 -0.209 0.000 1.046 363 I HN 0.400 nan 8.210 nan 0.000 0.413 364 G N -0.505 108.276 108.800 -0.033 0.000 2.470 364 G HA2 0.159 4.066 3.960 -0.089 0.000 0.220 364 G HA3 0.159 4.066 3.960 -0.089 0.000 0.220 364 G C 1.171 176.090 174.900 0.032 0.000 1.121 364 G CA 0.869 45.971 45.100 0.004 0.000 0.766 364 G HN 0.675 nan 8.290 nan 0.000 0.553 365 G N -0.614 108.203 108.800 0.029 0.000 3.076 365 G HA2 0.159 4.066 3.960 -0.089 0.000 0.256 365 G HA3 0.159 4.066 3.960 -0.089 0.000 0.256 365 G C 0.606 175.528 174.900 0.038 0.000 1.589 365 G CA 0.576 45.700 45.100 0.041 0.000 1.044 365 G HN 1.325 nan 8.290 nan 0.000 0.563 366 I N 2.549 123.154 120.570 0.059 0.000 2.452 366 I HA 0.704 4.820 4.170 -0.089 0.000 0.287 366 I C 1.360 177.519 176.117 0.069 0.000 1.079 366 I CA 0.574 61.910 61.300 0.060 0.000 1.387 366 I CB 0.278 38.332 38.000 0.089 0.000 1.404 366 I HN 1.923 nan 8.210 nan 0.000 0.522 367 G N 2.728 111.555 108.800 0.045 0.000 2.378 367 G HA2 0.392 4.299 3.960 -0.089 0.000 0.255 367 G HA3 0.392 4.299 3.960 -0.089 0.000 0.255 367 G C 0.286 175.240 174.900 0.089 0.000 1.270 367 G CA 0.629 45.758 45.100 0.048 0.000 0.876 367 G HN 1.243 nan 8.290 nan 0.000 0.521 368 H N 0.558 119.628 119.070 -0.001 0.000 2.176 368 H HA 0.301 4.803 4.556 -0.090 0.000 0.228 368 H C 0.810 176.142 175.328 0.006 0.000 0.879 368 H CA 0.913 56.965 56.048 0.006 0.000 1.027 368 H CB 1.394 31.166 29.762 0.016 0.000 1.356 368 H HN 0.712 nan 8.280 nan 0.000 0.425 369 T N 0.013 114.710 114.554 0.238 0.000 2.894 369 T HA 0.603 4.899 4.350 -0.089 0.000 0.309 369 T C -1.497 173.276 174.700 0.122 0.000 1.208 369 T CA -0.072 62.114 62.100 0.143 0.000 1.016 369 T CB 1.638 70.634 68.868 0.212 0.000 1.192 369 T HN 0.495 nan 8.240 nan 0.000 0.491 370 S N 1.091 116.858 115.700 0.112 0.000 2.579 370 S HA 0.900 5.317 4.470 -0.089 0.000 0.272 370 S C -0.255 174.492 174.600 0.244 0.000 1.141 370 S CA -0.652 57.652 58.200 0.173 0.000 0.843 370 S CB 1.516 64.792 63.200 0.127 0.000 1.122 370 S HN 1.370 nan 8.310 nan 0.000 0.468 371 G N -0.125 108.840 108.800 0.275 0.000 2.563 371 G HA2 0.680 4.586 3.960 -0.089 0.000 0.302 371 G HA3 0.680 4.586 3.960 -0.089 0.000 0.302 371 G C -1.972 172.911 174.900 -0.029 0.000 1.301 371 G CA -0.792 44.383 45.100 0.125 0.000 0.965 371 G HN 0.897 nan 8.290 nan 0.000 0.480 372 L N 0.520 121.521 121.223 -0.369 0.000 2.386 372 L HA 0.748 5.035 4.340 -0.089 0.000 0.271 372 L C -1.703 174.900 176.870 -0.445 0.000 0.993 372 L CA -1.191 53.325 54.840 -0.541 0.000 0.819 372 L CB 1.569 43.011 42.059 -1.029 0.000 1.294 372 L HN 0.524 nan 8.230 nan 0.000 0.414 373 Y N 3.384 123.605 120.300 -0.132 0.000 2.331 373 Y HA 0.777 5.274 4.550 -0.089 0.000 0.338 373 Y C 0.373 176.216 175.900 -0.096 0.000 0.992 373 Y CA -0.285 57.761 58.100 -0.090 0.000 1.121 373 Y CB 1.977 40.399 38.460 -0.062 0.000 1.184 373 Y HN 0.740 nan 8.280 nan 0.000 0.469 374 T N -0.509 114.053 114.554 0.013 0.000 2.671 374 T HA 0.201 4.497 4.350 -0.089 0.000 0.300 374 T C -1.059 173.620 174.700 -0.035 0.000 1.238 374 T CA -1.359 60.713 62.100 -0.046 0.000 1.020 374 T CB 1.202 69.992 68.868 -0.130 0.000 1.503 374 T HN 0.563 nan 8.240 nan 0.000 0.497 375 N N 1.437 120.103 118.700 -0.058 0.000 2.555 375 N HA 0.073 4.759 4.740 -0.089 0.000 0.244 375 N C 1.330 176.806 175.510 -0.057 0.000 1.114 375 N CA -0.393 52.629 53.050 -0.047 0.000 0.963 375 N CB 0.410 38.869 38.487 -0.048 0.000 1.276 375 N HN 0.666 nan 8.380 nan 0.000 0.510 376 Q N 1.391 121.163 119.800 -0.046 0.000 2.488 376 Q HA -0.068 4.218 4.340 -0.089 0.000 0.211 376 Q C -0.348 175.632 176.000 -0.034 0.000 0.967 376 Q CA 0.828 56.605 55.803 -0.045 0.000 0.926 376 Q CB 0.274 28.989 28.738 -0.037 0.000 0.992 376 Q HN 0.518 nan 8.270 nan 0.000 0.506 377 D N 0.182 120.563 120.400 -0.031 0.000 2.363 377 D HA 0.081 4.668 4.640 -0.089 0.000 0.214 377 D C 0.892 177.175 176.300 -0.028 0.000 1.093 377 D CA 0.108 54.094 54.000 -0.024 0.000 0.837 377 D CB 1.452 42.242 40.800 -0.018 0.000 0.948 377 D HN 0.163 nan 8.370 nan 0.000 0.507 378 V N 0.101 119.991 119.914 -0.040 0.000 3.229 378 V HA 0.102 4.169 4.120 -0.089 0.000 0.239 378 V C -0.036 176.023 176.094 -0.058 0.000 1.390 378 V CA 0.170 62.444 62.300 -0.044 0.000 1.231 378 V CB 0.541 32.336 31.823 -0.047 0.000 1.025 378 V HN -0.073 nan 8.190 nan 0.000 0.461 379 N N 1.269 119.922 118.700 -0.079 0.000 2.994 379 N HA 0.358 5.045 4.740 -0.089 0.000 0.306 379 N C 1.048 176.504 175.510 -0.090 0.000 1.348 379 N CA 0.703 53.684 53.050 -0.115 0.000 1.109 379 N CB 1.019 39.395 38.487 -0.184 0.000 1.415 379 N HN 0.514 nan 8.380 nan 0.000 0.529 380 A N 0.636 123.427 122.820 -0.047 0.000 1.972 380 A HA -0.192 4.075 4.320 -0.089 0.000 0.219 380 A C 1.874 179.463 177.584 0.008 0.000 1.169 380 A CA 1.527 53.555 52.037 -0.015 0.000 0.635 380 A CB -0.095 18.901 19.000 -0.005 0.000 0.810 380 A HN 0.433 nan 8.150 nan 0.000 0.446 381 D N -0.062 120.337 120.400 -0.002 0.000 2.144 381 D HA -0.201 4.386 4.640 -0.089 0.000 0.200 381 D C 1.879 178.232 176.300 0.088 0.000 0.978 381 D CA 1.288 55.313 54.000 0.042 0.000 0.833 381 D CB -0.623 40.189 40.800 0.020 0.000 0.961 381 D HN 0.507 nan 8.370 nan 0.000 0.470 382 R N 0.155 120.630 120.500 -0.043 0.000 2.075 382 R HA 0.037 4.323 4.340 -0.089 0.000 0.232 382 R C 2.748 179.162 176.300 0.190 0.000 1.126 382 R CA 0.943 56.980 56.100 -0.105 0.000 0.963 382 R CB -0.405 29.430 30.300 -0.775 0.000 0.858 382 R HN 0.275 nan 8.270 nan 0.000 0.435 383 I N 0.856 121.478 120.570 0.086 0.000 2.099 383 I HA -0.342 3.775 4.170 -0.089 0.000 0.239 383 I C 3.256 179.515 176.117 0.237 0.000 1.066 383 I CA 2.128 63.520 61.300 0.154 0.000 1.324 383 I CB -0.599 37.438 38.000 0.062 0.000 1.037 383 I HN 0.233 nan 8.210 nan 0.000 0.401 384 R N 0.138 120.743 120.500 0.176 0.000 2.091 384 R HA -0.257 4.029 4.340 -0.089 0.000 0.238 384 R C 2.118 178.539 176.300 0.202 0.000 1.136 384 R CA 2.057 58.249 56.100 0.155 0.000 0.959 384 R CB -2.194 28.173 30.300 0.111 0.000 0.856 384 R HN 0.606 nan 8.270 nan 0.000 0.437 385 Y N -0.521 119.887 120.300 0.181 0.000 2.145 385 Y HA -0.154 4.343 4.550 -0.088 0.000 0.286 385 Y C 2.182 178.234 175.900 0.253 0.000 1.145 385 Y CA 2.141 60.373 58.100 0.220 0.000 1.148 385 Y CB -0.403 38.247 38.460 0.315 0.000 0.981 385 Y HN 0.284 nan 8.280 nan 0.000 0.507 386 F N 0.683 120.876 119.950 0.405 0.000 2.126 386 F HA -0.092 4.382 4.527 -0.089 0.000 0.299 386 F C 2.415 178.253 175.800 0.062 0.000 1.096 386 F CA 1.817 59.959 58.000 0.237 0.000 1.255 386 F CB -0.994 38.192 39.000 0.309 0.000 0.997 386 F HN 0.108 nan 8.300 nan 0.000 0.479 387 G N -0.115 108.781 108.800 0.159 0.000 2.513 387 G HA2 -0.337 3.569 3.960 -0.089 0.000 0.219 387 G HA3 -0.337 3.569 3.960 -0.089 0.000 0.219 387 G C 1.356 176.193 174.900 -0.105 0.000 1.160 387 G CA 1.339 46.443 45.100 0.007 0.000 0.767 387 G HN 0.352 nan 8.290 nan 0.000 0.571 388 D N 0.520 120.849 120.400 -0.118 0.000 2.117 388 D HA 0.045 4.631 4.640 -0.089 0.000 0.198 388 D C 1.560 177.721 176.300 -0.231 0.000 0.982 388 D CA 0.812 54.710 54.000 -0.169 0.000 0.828 388 D CB 0.003 40.691 40.800 -0.186 0.000 0.967 388 D HN 0.211 nan 8.370 nan 0.000 0.464 392 T N -2.744 111.755 114.554 -0.091 0.000 2.893 392 T HA 0.732 5.028 4.350 -0.089 0.000 0.293 392 T C 1.338 175.989 174.700 -0.082 0.000 1.027 392 T CA 0.246 62.306 62.100 -0.066 0.000 0.988 392 T CB 1.897 70.736 68.868 -0.049 0.000 1.043 392 T HN 0.995 nan 8.240 nan 0.000 0.461 393 A N 2.434 125.190 122.820 -0.107 0.000 1.908 393 A HA 0.088 4.354 4.320 -0.089 0.000 0.218 393 A C 1.214 178.730 177.584 -0.113 0.000 1.181 393 A CA 0.909 52.871 52.037 -0.125 0.000 0.627 393 A CB -0.396 18.491 19.000 -0.188 0.000 0.818 393 A HN 0.819 nan 8.150 nan 0.000 0.445 394 R N -1.313 119.111 120.500 -0.126 0.000 2.562 394 R HA 0.719 5.006 4.340 -0.089 0.000 0.298 394 R C -1.510 174.782 176.300 -0.015 0.000 0.961 394 R CA -0.284 55.774 56.100 -0.070 0.000 0.881 394 R CB 1.735 31.986 30.300 -0.081 0.000 1.159 394 R HN 0.276 nan 8.270 nan 0.000 0.450 395 I N 4.354 124.934 120.570 0.017 0.000 2.468 395 I HA 0.313 4.430 4.170 -0.089 0.000 0.285 395 I C -0.973 175.197 176.117 0.088 0.000 1.039 395 I CA -0.485 60.866 61.300 0.084 0.000 1.074 395 I CB 1.654 39.703 38.000 0.082 0.000 1.228 395 I HN 0.320 nan 8.210 nan 0.000 0.436 396 L N 6.657 127.935 121.223 0.091 0.000 2.341 396 L HA 0.600 4.887 4.340 -0.089 0.000 0.278 396 L C -0.771 176.043 176.870 -0.095 0.000 1.005 396 L CA -0.856 53.979 54.840 -0.008 0.000 0.818 396 L CB 1.899 43.935 42.059 -0.037 0.000 1.259 396 L HN 0.363 nan 8.230 nan 0.000 0.418 397 I N 3.765 124.259 120.570 -0.127 0.000 2.382 397 I HA 0.291 4.407 4.170 -0.089 0.000 0.285 397 I C 0.048 176.010 176.117 -0.258 0.000 1.007 397 I CA -0.338 60.839 61.300 -0.205 0.000 1.142 397 I CB 1.090 39.028 38.000 -0.102 0.000 1.289 397 I HN 0.700 nan 8.210 nan 0.000 0.453 398 N N 4.585 122.988 118.700 -0.495 0.000 2.776 398 N HA -0.189 4.497 4.740 -0.089 0.000 0.250 398 N C -0.569 174.842 175.510 -0.164 0.000 1.112 398 N CA 0.924 53.769 53.050 -0.341 0.000 0.733 398 N CB -1.045 37.406 38.487 -0.059 0.000 1.097 398 N HN 0.622 nan 8.380 nan 0.000 0.558 399 I N 0.391 120.803 120.570 -0.264 0.000 2.569 399 I HA 0.341 4.458 4.170 -0.089 0.000 0.290 399 I C -2.107 173.995 176.117 -0.025 0.000 1.088 399 I CA -1.705 59.557 61.300 -0.064 0.000 1.047 399 I CB 2.810 40.776 38.000 -0.057 0.000 1.237 399 I HN -0.247 nan 8.210 nan 0.000 0.421 400 P HA 0.034 nan 4.420 nan 0.000 0.271 400 P C 0.807 178.128 177.300 0.034 0.000 1.244 400 P CA -0.112 63.044 63.100 0.094 0.000 0.793 400 P CB 0.477 32.225 31.700 0.079 0.000 0.984 401 T N -3.484 111.093 114.554 0.038 0.000 3.098 401 T HA -0.037 4.260 4.350 -0.089 0.000 0.266 401 T C 1.001 175.683 174.700 -0.029 0.000 1.145 401 T CA 0.981 63.091 62.100 0.016 0.000 1.092 401 T CB -1.093 67.795 68.868 0.032 0.000 0.908 401 T HN 0.647 nan 8.240 nan 0.000 0.526 432 E N -0.018 120.221 120.200 0.065 0.000 2.390 432 E HA 0.479 4.776 4.350 -0.089 0.000 0.242 432 E C -1.472 175.199 176.600 0.118 0.000 0.907 432 E CA -1.246 55.209 56.400 0.091 0.000 0.884 432 E CB 0.332 30.110 29.700 0.131 0.000 1.788 432 E HN 0.421 nan 8.360 nan 0.000 0.427 433 N N 0.492 119.290 118.700 0.165 0.000 2.525 433 N HA 0.167 4.854 4.740 -0.089 0.000 0.271 433 N C -0.415 175.250 175.510 0.258 0.000 1.194 433 N CA -0.230 52.933 53.050 0.189 0.000 0.964 433 N CB 1.098 39.712 38.487 0.212 0.000 1.126 433 N HN 0.159 nan 8.380 nan 0.000 0.452 434 V N 0.878 120.928 119.914 0.226 0.000 2.585 434 V HA 0.407 4.473 4.120 -0.089 0.000 0.296 434 V C 1.117 177.538 176.094 0.545 0.000 1.035 434 V CA 0.225 62.679 62.300 0.256 0.000 1.084 434 V CB 0.591 32.585 31.823 0.286 0.000 0.953 434 V HN 0.864 nan 8.190 nan 0.000 0.483 435 G N 4.415 113.573 108.800 0.597 0.000 2.687 435 G HA2 0.541 4.448 3.960 -0.089 0.000 0.291 435 G HA3 0.541 4.448 3.960 -0.089 0.000 0.291 435 G C -2.670 172.207 174.900 -0.038 0.000 1.420 435 G CA -0.823 44.413 45.100 0.225 0.000 0.796 435 G HN 0.422 nan 8.290 nan 0.000 0.485 436 P HA -0.066 nan 4.420 nan 0.000 0.216 436 P C 2.415 179.564 177.300 -0.253 0.000 1.153 436 P CA 2.995 65.881 63.100 -0.355 0.000 0.858 436 P CB 0.118 31.492 31.700 -0.543 0.000 0.789 437 K N 0.056 120.273 120.400 -0.305 0.000 2.148 437 K HA -0.295 3.971 4.320 -0.089 0.000 0.213 437 K C 1.899 178.303 176.600 -0.326 0.000 1.050 437 K CA 2.301 58.386 56.287 -0.337 0.000 0.932 437 K CB -2.460 29.760 32.500 -0.466 0.000 0.717 437 K HN 0.480 nan 8.250 nan 0.000 0.462 438 H N -0.774 118.265 119.070 -0.052 0.000 2.551 438 H HA 0.220 4.734 4.556 -0.070 0.000 0.266 438 H C 1.376 176.682 175.328 -0.037 0.000 0.977 438 H CA 0.957 56.991 56.048 -0.023 0.000 1.163 438 H CB 0.259 30.030 29.762 0.015 0.000 1.381 438 H HN 0.380 nan 8.280 nan 0.000 0.581 439 L N 1.320 122.549 121.223 0.010 0.000 2.769 439 L HA 0.297 4.583 4.340 -0.089 0.000 0.240 439 L C 0.374 177.209 176.870 -0.058 0.000 1.163 439 L CA 0.033 54.860 54.840 -0.023 0.000 0.962 439 L CB 0.218 42.242 42.059 -0.058 0.000 1.258 439 L HN 0.083 nan 8.230 nan 0.000 0.513 440 I N -3.934 116.597 120.570 -0.065 0.000 2.828 440 I HA 0.546 4.663 4.170 -0.089 0.000 0.302 440 I C -0.913 175.174 176.117 -0.050 0.000 1.101 440 I CA -0.877 60.381 61.300 -0.071 0.000 1.031 440 I CB 1.887 39.828 38.000 -0.098 0.000 1.231 440 I HN -0.165 nan 8.210 nan 0.000 0.427 441 N N 3.317 121.991 118.700 -0.043 0.000 2.443 441 N HA 0.422 5.109 4.740 -0.089 0.000 0.295 441 N C -1.066 174.421 175.510 -0.038 0.000 1.076 441 N CA -0.647 52.384 53.050 -0.032 0.000 0.919 441 N CB 1.964 40.437 38.487 -0.023 0.000 1.176 441 N HN 0.548 nan 8.380 nan 0.000 0.487 442 K N 1.372 121.751 120.400 -0.034 0.000 2.159 442 K HA 0.408 4.675 4.320 -0.089 0.000 0.266 442 K C -0.322 176.262 176.600 -0.027 0.000 0.975 442 K CA -0.457 55.809 56.287 -0.035 0.000 0.865 442 K CB 1.547 34.024 32.500 -0.038 0.000 1.087 442 K HN 0.252 nan 8.250 nan 0.000 0.446 443 K N 1.584 121.969 120.400 -0.026 0.000 2.397 443 K HA 0.332 4.598 4.320 -0.089 0.000 0.253 443 K C -1.043 175.546 176.600 -0.020 0.000 0.932 443 K CA -0.753 55.521 56.287 -0.021 0.000 0.795 443 K CB 2.228 34.716 32.500 -0.021 0.000 1.159 443 K HN 0.484 nan 8.250 nan 0.000 0.424 444 T N 1.638 116.183 114.554 -0.016 0.000 2.771 444 T HA 0.297 4.594 4.350 -0.089 0.000 0.281 444 T C -0.141 174.551 174.700 -0.013 0.000 0.982 444 T CA -0.678 61.413 62.100 -0.015 0.000 0.978 444 T CB 1.247 70.107 68.868 -0.013 0.000 0.930 444 T HN 0.158 nan 8.240 nan 0.000 0.447 445 V N 2.481 122.388 119.914 -0.013 0.000 2.427 445 V HA 0.756 4.822 4.120 -0.089 0.000 0.286 445 V C 0.160 176.248 176.094 -0.010 0.000 1.034 445 V CA -0.916 61.377 62.300 -0.011 0.000 0.893 445 V CB 1.190 33.006 31.823 -0.011 0.000 0.982 445 V HN 1.080 nan 8.190 nan 0.000 0.452 446 A N 4.912 127.727 122.820 -0.009 0.000 2.319 446 A HA 0.762 5.029 4.320 -0.089 0.000 0.310 446 A C -0.381 177.199 177.584 -0.007 0.000 1.152 446 A CA -0.724 51.308 52.037 -0.008 0.000 0.783 446 A CB 0.940 19.936 19.000 -0.007 0.000 1.184 446 A HN 0.803 nan 8.150 nan 0.000 0.474 447 K N 0.545 120.941 120.400 -0.007 0.000 2.168 447 K HA 0.706 4.973 4.320 -0.089 0.000 0.239 447 K C 0.726 177.323 176.600 -0.005 0.000 0.999 447 K CA -0.285 55.999 56.287 -0.006 0.000 0.900 447 K CB 1.060 33.556 32.500 -0.006 0.000 1.111 447 K HN 0.638 nan 8.250 nan 0.000 0.452 448 R N 1.483 121.980 120.500 -0.005 0.000 4.048 448 R HA 0.530 4.816 4.340 -0.089 0.000 0.290 448 R C 0.232 176.530 176.300 -0.004 0.000 1.519 448 R CA 0.305 56.402 56.100 -0.004 0.000 1.446 448 R CB -1.118 29.180 30.300 -0.004 0.000 1.455 448 R HN 0.909 nan 8.270 nan 0.000 0.706 449 A N 0.000 122.817 122.820 -0.004 0.000 2.254 449 A HA 0.000 4.267 4.320 -0.089 0.000 0.244 449 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 449 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 449 A HN 0.000 nan 8.150 nan 0.000 0.486