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 3e18_1_B DATA FIRST_RESID 2 DATA SEQUENCE KKYQLVIVGY GGMGSYHVTL ASAADNLEVH GVFDILAEKR EAAAQKGLKI DATA SEQUENCE YESYEAVLAD EKVDAVLIAT PNDSHKELAI SALEAGKHVV CEKPVTMTSE DATA SEQUENCE DLLAIMDVAK RVNKHFMVHQ NRRWDEDFLI IKEMFEQKTI GEMFHLESRV DATA SEQUENCE HGANGIPGDW RHLKAHGGGM VLDWGVHLLD QLLFLVDSNV KSVSANLSFA DATA SEQUENCE LGDEVDDGFV TFITFENGIT AQIEVGTTNF IKLPRWYVKG TEGTGIIHDW DATA SEQUENCE DLSGEIVKPT XXXXXXXXXX XXXXXXXXXT MAPPSEEATN TLSLPAPAKL DATA SEQUENCE APSFYNNFVD VLNNTSEPIV QNEEVYQVLK LIEAIFEAAE TNRTVHSIEG DATA SEQUENCE HHHHHH 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.381 176.600 -0.365 0.000 0.988 2 K CA 0.000 56.066 56.287 -0.368 0.000 0.838 2 K CB 0.000 32.208 32.500 -0.487 0.000 1.064 3 K N 1.797 122.046 120.400 -0.250 0.000 2.268 3 K HA 0.273 4.593 4.320 -0.000 0.000 0.276 3 K C -1.289 175.234 176.600 -0.128 0.000 1.080 3 K CA -0.246 55.962 56.287 -0.133 0.000 0.910 3 K CB 0.113 32.585 32.500 -0.047 0.000 1.163 3 K HN 0.292 nan 8.250 nan 0.000 0.465 4 Y N 2.011 122.318 120.300 0.012 0.000 2.411 4 Y HA 0.052 4.602 4.550 -0.000 0.000 0.333 4 Y C 0.583 176.508 175.900 0.041 0.000 1.186 4 Y CA 0.167 58.283 58.100 0.027 0.000 1.381 4 Y CB 0.817 39.297 38.460 0.034 0.000 1.273 4 Y HN 0.363 nan 8.280 nan 0.000 0.546 5 Q N 3.525 123.442 119.800 0.195 0.000 2.333 5 Q HA 0.376 4.716 4.340 -0.000 0.000 0.265 5 Q C -1.366 174.719 176.000 0.143 0.000 0.989 5 Q CA -0.877 54.995 55.803 0.116 0.000 0.842 5 Q CB 2.445 31.142 28.738 -0.068 0.000 1.262 5 Q HN 0.602 nan 8.270 nan 0.000 0.451 6 L N 2.651 123.967 121.223 0.155 0.000 2.322 6 L HA 0.537 4.877 4.340 -0.000 0.000 0.281 6 L C -1.125 175.828 176.870 0.137 0.000 1.014 6 L CA -0.706 54.212 54.840 0.131 0.000 0.815 6 L CB 1.903 44.009 42.059 0.078 0.000 1.247 6 L HN 0.329 nan 8.230 nan 0.000 0.421 7 V N 5.887 125.866 119.914 0.109 0.000 2.459 7 V HA 0.424 4.544 4.120 -0.000 0.000 0.295 7 V C -0.012 176.136 176.094 0.090 0.000 1.029 7 V CA -0.724 61.644 62.300 0.115 0.000 0.874 7 V CB 1.702 33.548 31.823 0.037 0.000 0.985 7 V HN 0.495 nan 8.190 nan 0.000 0.438 8 I N 5.491 126.128 120.570 0.113 0.000 2.396 8 I HA 0.220 4.390 4.170 -0.000 0.000 0.289 8 I C 0.068 176.260 176.117 0.126 0.000 1.056 8 I CA -0.018 61.339 61.300 0.096 0.000 1.365 8 I CB 1.201 39.299 38.000 0.163 0.000 1.407 8 I HN 0.228 nan 8.210 nan 0.000 0.509 9 V N 5.433 125.389 119.914 0.070 0.000 2.293 9 V HA 0.706 4.826 4.120 -0.000 0.000 0.275 9 V C 0.488 176.582 176.094 -0.001 0.000 1.021 9 V CA -0.455 61.892 62.300 0.078 0.000 0.815 9 V CB 0.763 32.611 31.823 0.043 0.000 1.025 9 V HN 1.072 nan 8.190 nan 0.000 0.448 10 G N 3.839 112.648 108.800 0.015 0.000 3.017 10 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.680 10 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.680 10 G C -0.898 174.044 174.900 0.070 0.000 1.179 10 G CA -0.711 44.384 45.100 -0.009 0.000 1.142 10 G HN 0.801 nan 8.290 nan 0.000 0.489 11 Y N 2.926 123.201 120.300 -0.043 0.000 2.883 11 Y HA 0.512 5.062 4.550 -0.000 0.000 0.385 11 Y C 1.220 177.128 175.900 0.013 0.000 1.067 11 Y CA 0.344 58.441 58.100 -0.004 0.000 1.682 11 Y CB -0.082 38.373 38.460 -0.009 0.000 1.606 11 Y HN 0.706 nan 8.280 nan 0.000 0.508 12 G N -0.279 108.490 108.800 -0.051 0.000 2.714 12 G HA2 0.286 4.246 3.960 -0.000 0.000 0.197 12 G HA3 0.286 4.246 3.960 -0.000 0.000 0.197 12 G C 1.228 176.069 174.900 -0.099 0.000 1.449 12 G CA -0.118 44.961 45.100 -0.034 0.000 1.065 12 G HN 0.455 nan 8.290 nan 0.000 0.575 13 G N -0.439 108.351 108.800 -0.017 0.000 2.459 13 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 13 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 13 G C 1.725 176.620 174.900 -0.007 0.000 1.183 13 G CA 1.742 46.827 45.100 -0.026 0.000 0.776 13 G HN 0.372 nan 8.290 nan 0.000 0.552 14 M N 1.327 120.961 119.600 0.057 0.000 2.193 14 M HA 0.251 4.731 4.480 -0.000 0.000 0.265 14 M C 2.538 178.953 176.300 0.192 0.000 1.071 14 M CA 1.518 56.907 55.300 0.147 0.000 1.140 14 M CB -0.842 31.872 32.600 0.189 0.000 1.369 14 M HN 0.146 nan 8.290 nan 0.000 0.423 15 G N -0.716 108.127 108.800 0.072 0.000 2.469 15 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 15 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 15 G C 1.534 176.374 174.900 -0.100 0.000 1.150 15 G CA 1.549 46.655 45.100 0.010 0.000 0.763 15 G HN 0.616 nan 8.290 nan 0.000 0.561 16 S N -0.698 114.762 115.700 -0.400 0.000 2.423 16 S HA -0.103 4.366 4.470 -0.000 0.000 0.231 16 S C 2.139 176.677 174.600 -0.104 0.000 1.014 16 S CA 1.200 59.044 58.200 -0.593 0.000 0.965 16 S CB -0.503 62.181 63.200 -0.860 0.000 0.785 16 S HN 0.444 nan 8.310 nan 0.000 0.495 17 Y N 2.184 122.402 120.300 -0.137 0.000 2.373 17 Y HA 0.024 4.574 4.550 -0.000 0.000 0.293 17 Y C 2.342 178.182 175.900 -0.100 0.000 1.129 17 Y CA 1.033 59.072 58.100 -0.102 0.000 1.226 17 Y CB -0.571 37.821 38.460 -0.114 0.000 1.000 17 Y HN 0.365 nan 8.280 nan 0.000 0.549 18 H N -1.183 117.797 119.070 -0.150 0.000 2.491 18 H HA -0.081 4.475 4.556 -0.000 0.000 0.290 18 H C 2.272 177.468 175.328 -0.219 0.000 1.050 18 H CA 1.370 57.293 56.048 -0.208 0.000 1.309 18 H CB 0.047 29.734 29.762 -0.125 0.000 1.392 18 H HN 0.282 nan 8.280 nan 0.000 0.554 19 V N 0.389 120.288 119.914 -0.026 0.000 2.295 19 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 19 V C 2.438 178.460 176.094 -0.121 0.000 1.049 19 V CA 2.123 64.408 62.300 -0.026 0.000 1.024 19 V CB -0.805 31.068 31.823 0.084 0.000 0.648 19 V HN 0.437 nan 8.190 nan 0.000 0.447 20 T N 0.583 115.026 114.554 -0.185 0.000 2.674 20 T HA -0.152 4.198 4.350 -0.000 0.000 0.265 20 T C 1.926 176.447 174.700 -0.298 0.000 1.039 20 T CA 1.737 63.699 62.100 -0.231 0.000 1.150 20 T CB -0.367 68.343 68.868 -0.264 0.000 0.864 20 T HN 0.270 nan 8.240 nan 0.000 0.427 21 L N 0.695 121.645 121.223 -0.456 0.000 1.989 21 L HA -0.167 4.173 4.340 -0.000 0.000 0.211 21 L C 3.080 179.769 176.870 -0.301 0.000 1.071 21 L CA 1.552 56.188 54.840 -0.341 0.000 0.749 21 L CB -0.734 41.101 42.059 -0.373 0.000 0.890 21 L HN 0.274 nan 8.230 nan 0.000 0.431 22 A N -0.844 121.657 122.820 -0.532 0.000 1.898 22 A HA -0.164 4.155 4.320 -0.000 0.000 0.216 22 A C 2.426 179.793 177.584 -0.362 0.000 1.181 22 A CA 1.919 53.465 52.037 -0.818 0.000 0.620 22 A CB -0.549 17.997 19.000 -0.756 0.000 0.819 22 A HN 0.404 nan 8.150 nan 0.000 0.442 23 S N -0.048 115.520 115.700 -0.221 0.000 2.447 23 S HA 0.067 4.537 4.470 -0.000 0.000 0.233 23 S C 2.011 176.559 174.600 -0.087 0.000 1.006 23 S CA 0.834 58.964 58.200 -0.117 0.000 0.957 23 S CB -0.251 62.901 63.200 -0.080 0.000 0.773 23 S HN 0.762 nan 8.310 nan 0.000 0.507 24 A N 1.212 123.971 122.820 -0.102 0.000 2.119 24 A HA 0.513 4.833 4.320 -0.000 0.000 0.216 24 A C 1.197 178.766 177.584 -0.025 0.000 1.152 24 A CA 0.572 52.575 52.037 -0.056 0.000 0.708 24 A CB -0.464 18.500 19.000 -0.060 0.000 0.805 24 A HN 0.483 nan 8.150 nan 0.000 0.460 25 A N 0.063 122.865 122.820 -0.029 0.000 2.386 25 A HA 0.369 4.689 4.320 -0.000 0.000 0.248 25 A C 0.708 178.305 177.584 0.020 0.000 1.082 25 A CA 0.029 52.078 52.037 0.021 0.000 0.789 25 A CB 0.215 19.250 19.000 0.058 0.000 1.025 25 A HN 0.292 nan 8.150 nan 0.000 0.490 26 D N 0.604 121.026 120.400 0.037 0.000 2.087 26 D HA -0.101 4.539 4.640 -0.000 0.000 0.192 26 D C 0.314 176.638 176.300 0.039 0.000 0.993 26 D CA 1.627 55.647 54.000 0.033 0.000 0.828 26 D CB 0.051 40.872 40.800 0.035 0.000 0.968 26 D HN 0.558 nan 8.370 nan 0.000 0.448 27 N N -0.018 118.722 118.700 0.067 0.000 2.541 27 N HA 0.201 4.941 4.740 -0.000 0.000 0.297 27 N C -0.915 174.677 175.510 0.137 0.000 1.503 27 N CA -0.182 52.917 53.050 0.082 0.000 0.919 27 N CB 1.235 39.772 38.487 0.083 0.000 1.305 27 N HN 0.083 nan 8.380 nan 0.000 0.501 28 L N 0.191 121.472 121.223 0.097 0.000 2.431 28 L HA 0.502 4.842 4.340 -0.000 0.000 0.266 28 L C -0.948 175.946 176.870 0.041 0.000 0.978 28 L CA -0.324 54.579 54.840 0.106 0.000 0.822 28 L CB 2.116 44.225 42.059 0.084 0.000 1.310 28 L HN -0.031 nan 8.230 nan 0.000 0.409 29 E N 3.018 123.256 120.200 0.063 0.000 2.293 29 E HA 0.491 4.841 4.350 -0.000 0.000 0.270 29 E C -1.436 175.204 176.600 0.068 0.000 0.879 29 E CA -1.024 55.406 56.400 0.050 0.000 0.756 29 E CB 2.641 32.387 29.700 0.076 0.000 1.208 29 E HN 0.358 nan 8.360 nan 0.000 0.428 30 V N 2.850 122.792 119.914 0.046 0.000 2.427 30 V HA 0.018 4.138 4.120 -0.000 0.000 0.268 30 V C 0.536 176.706 176.094 0.126 0.000 1.046 30 V CA 0.231 62.576 62.300 0.075 0.000 0.970 30 V CB 0.551 32.399 31.823 0.041 0.000 1.001 30 V HN 0.743 nan 8.190 nan 0.000 0.476 31 H N 3.507 122.626 119.070 0.081 0.000 2.520 31 H HA 0.459 5.015 4.556 -0.000 0.000 0.279 31 H C 0.799 176.220 175.328 0.155 0.000 0.990 31 H CA 0.926 57.038 56.048 0.107 0.000 1.288 31 H CB 0.732 30.572 29.762 0.129 0.000 1.446 31 H HN 0.813 nan 8.280 nan 0.000 0.538 32 G N -1.061 107.870 108.800 0.220 0.000 2.342 32 G HA2 0.418 4.378 3.960 -0.000 0.000 0.297 32 G HA3 0.418 4.378 3.960 -0.000 0.000 0.297 32 G C -1.917 173.142 174.900 0.266 0.000 1.313 32 G CA -0.134 45.125 45.100 0.265 0.000 0.830 32 G HN 0.123 nan 8.290 nan 0.000 0.506 33 V N -0.030 120.068 119.914 0.306 0.000 2.888 33 V HA 0.757 4.877 4.120 -0.000 0.000 0.309 33 V C -1.603 174.709 176.094 0.363 0.000 1.114 33 V CA -0.632 61.798 62.300 0.216 0.000 0.940 33 V CB 2.046 33.854 31.823 -0.024 0.000 1.021 33 V HN 0.955 nan 8.190 nan 0.000 0.426 34 F N 3.422 123.455 119.950 0.138 0.000 2.547 34 F HA 0.774 5.301 4.527 -0.000 0.000 0.316 34 F C -0.864 174.988 175.800 0.086 0.000 1.121 34 F CA -0.360 57.719 58.000 0.131 0.000 0.911 34 F CB 1.751 40.844 39.000 0.156 0.000 1.179 34 F HN 0.573 nan 8.300 nan 0.000 0.443 35 D N 5.152 125.055 120.400 -0.829 0.000 2.756 35 D HA 0.266 4.906 4.640 -0.000 0.000 0.226 35 D C 0.738 176.461 176.300 -0.962 0.000 1.186 35 D CA -0.363 53.206 54.000 -0.718 0.000 0.845 35 D CB 2.039 42.695 40.800 -0.240 0.000 1.610 35 D HN 0.680 nan 8.370 nan 0.000 0.465 36 I N -0.232 119.962 120.570 -0.627 0.000 2.928 36 I HA 0.180 4.350 4.170 -0.000 0.000 0.266 36 I C 0.345 176.362 176.117 -0.166 0.000 1.234 36 I CA 0.308 61.404 61.300 -0.339 0.000 1.483 36 I CB 0.020 37.939 38.000 -0.135 0.000 1.097 36 I HN 0.038 nan 8.210 nan 0.000 0.455 37 L N 1.663 122.796 121.223 -0.150 0.000 2.289 37 L HA 0.445 4.785 4.340 -0.000 0.000 0.285 37 L C 1.600 178.435 176.870 -0.058 0.000 1.049 37 L CA -0.407 54.391 54.840 -0.070 0.000 0.804 37 L CB 1.705 43.742 42.059 -0.037 0.000 1.195 37 L HN 0.139 nan 8.230 nan 0.000 0.428 38 A N 2.916 125.719 122.820 -0.028 0.000 1.933 38 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 38 A C 1.985 179.563 177.584 -0.010 0.000 1.175 38 A CA 1.792 53.820 52.037 -0.016 0.000 0.628 38 A CB -0.427 18.573 19.000 -0.001 0.000 0.814 38 A HN 0.943 nan 8.150 nan 0.000 0.444 39 E N -0.410 119.791 120.200 0.001 0.000 2.153 39 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 39 E C 1.631 178.251 176.600 0.034 0.000 0.988 39 E CA 1.194 57.604 56.400 0.016 0.000 0.811 39 E CB -0.163 29.550 29.700 0.021 0.000 0.746 39 E HN 0.348 nan 8.360 nan 0.000 0.466 40 K N 1.067 121.489 120.400 0.037 0.000 2.062 40 K HA 0.013 4.333 4.320 -0.000 0.000 0.205 40 K C 2.209 178.827 176.600 0.030 0.000 1.051 40 K CA 0.964 57.312 56.287 0.102 0.000 0.941 40 K CB -0.252 32.309 32.500 0.102 0.000 0.719 40 K HN 0.189 nan 8.250 nan 0.000 0.440 41 R N 1.154 121.626 120.500 -0.047 0.000 2.081 41 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 41 R C 2.235 178.478 176.300 -0.094 0.000 1.131 41 R CA 1.367 57.407 56.100 -0.099 0.000 0.960 41 R CB -0.197 30.065 30.300 -0.063 0.000 0.856 41 R HN 0.360 nan 8.270 nan 0.000 0.436 42 E N 0.529 120.703 120.200 -0.044 0.000 2.110 42 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 42 E C 2.018 178.601 176.600 -0.029 0.000 0.988 42 E CA 1.219 57.601 56.400 -0.031 0.000 0.804 42 E CB -0.081 29.615 29.700 -0.007 0.000 0.745 42 E HN 0.369 nan 8.360 nan 0.000 0.458 43 A N 1.198 124.020 122.820 0.002 0.000 1.930 43 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 43 A C 2.342 179.916 177.584 -0.017 0.000 1.175 43 A CA 1.514 53.590 52.037 0.064 0.000 0.627 43 A CB -0.523 18.599 19.000 0.204 0.000 0.815 43 A HN 0.291 nan 8.150 nan 0.000 0.443 44 A N -0.111 122.521 122.820 -0.315 0.000 1.930 44 A HA 0.227 4.547 4.320 -0.000 0.000 0.217 44 A C 2.474 179.903 177.584 -0.258 0.000 1.175 44 A CA 1.801 53.463 52.037 -0.625 0.000 0.627 44 A CB -0.953 17.391 19.000 -1.093 0.000 0.815 44 A HN 1.020 nan 8.150 nan 0.000 0.443 45 A N -0.986 121.730 122.820 -0.173 0.000 1.940 45 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 45 A C 2.039 179.585 177.584 -0.063 0.000 1.176 45 A CA 1.703 53.679 52.037 -0.101 0.000 0.631 45 A CB -0.470 18.484 19.000 -0.075 0.000 0.814 45 A HN 0.471 nan 8.150 nan 0.000 0.446 46 Q N 0.011 119.786 119.800 -0.042 0.000 2.226 46 Q HA -0.105 4.234 4.340 -0.000 0.000 0.204 46 Q C 1.231 177.229 176.000 -0.003 0.000 0.975 46 Q CA 1.245 57.041 55.803 -0.012 0.000 0.866 46 Q CB -0.208 28.536 28.738 0.010 0.000 0.915 46 Q HN 0.683 nan 8.270 nan 0.000 0.440 47 K N -0.892 119.504 120.400 -0.006 0.000 2.404 47 K HA 0.183 4.503 4.320 -0.000 0.000 0.194 47 K C 0.743 177.336 176.600 -0.011 0.000 1.023 47 K CA 0.559 56.853 56.287 0.012 0.000 1.094 47 K CB 0.834 33.370 32.500 0.059 0.000 0.841 47 K HN 0.265 nan 8.250 nan 0.000 0.523 48 G N 1.781 110.560 108.800 -0.035 0.000 2.141 48 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.231 48 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.231 48 G C -0.029 174.833 174.900 -0.063 0.000 0.984 48 G CA -0.299 44.775 45.100 -0.043 0.000 0.660 48 G HN 0.180 nan 8.290 nan 0.000 0.525 49 L N 0.518 121.692 121.223 -0.081 0.000 2.305 49 L HA 0.483 4.823 4.340 -0.000 0.000 0.281 49 L C 0.872 177.675 176.870 -0.111 0.000 1.085 49 L CA -1.016 53.769 54.840 -0.092 0.000 0.813 49 L CB 1.179 43.173 42.059 -0.108 0.000 1.157 49 L HN 0.116 nan 8.230 nan 0.000 0.436 50 K N 3.803 124.127 120.400 -0.127 0.000 2.447 50 K HA 0.173 4.493 4.320 -0.000 0.000 0.281 50 K C -0.678 175.844 176.600 -0.130 0.000 1.031 50 K CA 0.095 56.276 56.287 -0.178 0.000 1.019 50 K CB 0.278 32.602 32.500 -0.294 0.000 0.918 50 K HN 0.277 nan 8.250 nan 0.000 0.476 51 I N 6.224 126.716 120.570 -0.129 0.000 2.336 51 I HA 0.162 4.332 4.170 -0.000 0.000 0.292 51 I C -0.226 175.872 176.117 -0.032 0.000 0.991 51 I CA -0.677 60.615 61.300 -0.013 0.000 1.227 51 I CB 0.292 38.285 38.000 -0.013 0.000 1.366 51 I HN 0.572 nan 8.210 nan 0.000 0.466 52 Y N 4.233 124.618 120.300 0.141 0.000 2.301 52 Y HA 0.096 4.646 4.550 -0.000 0.000 0.325 52 Y C 1.765 177.774 175.900 0.183 0.000 1.203 52 Y CA -0.284 57.891 58.100 0.125 0.000 1.255 52 Y CB 1.041 39.555 38.460 0.090 0.000 1.232 52 Y HN 0.605 nan 8.280 nan 0.000 0.501 53 E N 0.098 120.420 120.200 0.204 0.000 2.152 53 E HA -0.013 4.337 4.350 -0.000 0.000 0.192 53 E C 0.052 176.725 176.600 0.121 0.000 0.983 53 E CA 0.954 57.453 56.400 0.164 0.000 0.818 53 E CB 0.131 29.879 29.700 0.080 0.000 0.758 53 E HN 0.441 nan 8.360 nan 0.000 0.467 54 S N -1.683 113.925 115.700 -0.154 0.000 2.638 54 S HA 0.190 4.660 4.470 -0.000 0.000 0.274 54 S C 0.010 174.047 174.600 -0.940 0.000 1.157 54 S CA -0.850 57.017 58.200 -0.554 0.000 0.826 54 S CB 0.936 64.014 63.200 -0.203 0.000 1.139 54 S HN 0.143 nan 8.310 nan 0.000 0.474 55 Y N 1.028 120.603 120.300 -1.208 0.000 2.242 55 Y HA 0.037 4.587 4.550 -0.000 0.000 0.291 55 Y C 2.163 177.852 175.900 -0.353 0.000 1.137 55 Y CA 2.058 59.745 58.100 -0.688 0.000 1.181 55 Y CB -0.496 37.767 38.460 -0.328 0.000 0.989 55 Y HN 0.920 nan 8.280 nan 0.000 0.527 56 E N -0.409 119.614 120.200 -0.295 0.000 2.097 56 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 56 E C 2.309 178.768 176.600 -0.236 0.000 1.000 56 E CA 1.203 57.450 56.400 -0.254 0.000 0.804 56 E CB -0.278 29.343 29.700 -0.132 0.000 0.740 56 E HN 0.544 nan 8.360 nan 0.000 0.454 57 A N 0.494 123.206 122.820 -0.181 0.000 1.969 57 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 57 A C 2.416 179.943 177.584 -0.095 0.000 1.169 57 A CA 1.014 53.023 52.037 -0.048 0.000 0.635 57 A CB -0.435 18.621 19.000 0.094 0.000 0.810 57 A HN 0.126 nan 8.150 nan 0.000 0.445 58 V N 0.289 119.979 119.914 -0.374 0.000 2.295 58 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 58 V C 2.481 178.331 176.094 -0.406 0.000 1.049 58 V CA 2.015 63.921 62.300 -0.656 0.000 1.024 58 V CB -0.803 30.649 31.823 -0.618 0.000 0.648 58 V HN 0.586 nan 8.190 nan 0.000 0.447 59 L N 0.049 121.012 121.223 -0.434 0.000 2.291 59 L HA -0.006 4.334 4.340 -0.000 0.000 0.214 59 L C 2.468 179.219 176.870 -0.198 0.000 1.120 59 L CA 1.132 55.769 54.840 -0.339 0.000 0.799 59 L CB -0.654 41.147 42.059 -0.429 0.000 0.925 59 L HN 0.354 nan 8.230 nan 0.000 0.446 60 A N -1.359 121.366 122.820 -0.158 0.000 2.169 60 A HA -0.077 4.243 4.320 -0.000 0.000 0.212 60 A C 0.799 178.358 177.584 -0.041 0.000 1.153 60 A CA 0.144 52.130 52.037 -0.085 0.000 0.756 60 A CB -0.229 18.734 19.000 -0.063 0.000 0.813 60 A HN 0.226 nan 8.150 nan 0.000 0.471 61 D N 0.628 121.012 120.400 -0.027 0.000 2.338 61 D HA 0.175 4.815 4.640 -0.000 0.000 0.255 61 D C 0.633 176.925 176.300 -0.015 0.000 1.237 61 D CA 0.011 54.031 54.000 0.033 0.000 0.883 61 D CB 0.650 41.543 40.800 0.156 0.000 1.087 61 D HN 0.410 nan 8.370 nan 0.000 0.485 62 E N 2.223 122.415 120.200 -0.012 0.000 2.338 62 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 62 E C 1.198 177.773 176.600 -0.043 0.000 1.007 62 E CA 0.696 57.079 56.400 -0.028 0.000 0.849 62 E CB 0.354 30.042 29.700 -0.020 0.000 0.774 62 E HN 0.286 nan 8.360 nan 0.000 0.506 63 K N 0.124 120.489 120.400 -0.058 0.000 2.296 63 K HA 0.022 4.342 4.320 -0.000 0.000 0.200 63 K C 0.004 176.464 176.600 -0.234 0.000 1.048 63 K CA 0.194 56.398 56.287 -0.138 0.000 0.966 63 K CB 0.499 32.902 32.500 -0.161 0.000 0.754 63 K HN -0.102 nan 8.250 nan 0.000 0.466 64 V N 2.418 122.226 119.914 -0.176 0.000 2.455 64 V HA -0.005 4.115 4.120 -0.000 0.000 0.273 64 V C 0.458 176.537 176.094 -0.026 0.000 1.045 64 V CA 0.113 62.335 62.300 -0.130 0.000 0.976 64 V CB 1.257 33.026 31.823 -0.089 0.000 0.993 64 V HN 0.220 nan 8.190 nan 0.000 0.475 65 D N 3.206 123.642 120.400 0.059 0.000 2.338 65 D HA 0.300 4.940 4.640 -0.000 0.000 0.208 65 D C 0.605 177.044 176.300 0.231 0.000 0.997 65 D CA 0.907 55.016 54.000 0.182 0.000 0.880 65 D CB 1.094 42.111 40.800 0.361 0.000 0.980 65 D HN 0.646 nan 8.370 nan 0.000 0.509 66 A N 0.489 123.431 122.820 0.203 0.000 2.606 66 A HA 0.572 4.892 4.320 -0.000 0.000 0.293 66 A C -0.938 176.732 177.584 0.144 0.000 1.082 66 A CA -0.701 51.482 52.037 0.242 0.000 0.685 66 A CB 1.765 20.997 19.000 0.388 0.000 1.284 66 A HN -0.044 nan 8.150 nan 0.000 0.408 67 V N -0.308 119.681 119.914 0.124 0.000 2.769 67 V HA 0.833 4.953 4.120 -0.000 0.000 0.312 67 V C -0.595 175.504 176.094 0.009 0.000 1.061 67 V CA -0.935 61.412 62.300 0.078 0.000 0.931 67 V CB 1.748 33.644 31.823 0.123 0.000 1.010 67 V HN 1.098 nan 8.190 nan 0.000 0.433 68 L N 5.176 126.372 121.223 -0.045 0.000 2.287 68 L HA 0.618 4.958 4.340 -0.000 0.000 0.287 68 L C -0.851 175.918 176.870 -0.169 0.000 1.022 68 L CA -0.407 54.327 54.840 -0.176 0.000 0.814 68 L CB 1.234 43.139 42.059 -0.256 0.000 1.217 68 L HN 0.805 nan 8.230 nan 0.000 0.420 69 I N 5.716 126.151 120.570 -0.225 0.000 2.306 69 I HA 0.292 4.462 4.170 -0.000 0.000 0.288 69 I C 0.543 176.476 176.117 -0.305 0.000 1.036 69 I CA -0.045 61.117 61.300 -0.230 0.000 1.221 69 I CB 1.563 39.423 38.000 -0.234 0.000 1.385 69 I HN 0.751 nan 8.210 nan 0.000 0.472 70 A N 4.731 127.435 122.820 -0.194 0.000 2.985 70 A HA 0.415 4.735 4.320 -0.000 0.000 0.303 70 A C 0.460 178.020 177.584 -0.039 0.000 1.048 70 A CA -0.435 51.538 52.037 -0.107 0.000 1.016 70 A CB -0.280 18.669 19.000 -0.085 0.000 1.118 70 A HN 0.634 nan 8.150 nan 0.000 0.529 71 T N -2.433 112.100 114.554 -0.035 0.000 2.897 71 T HA 0.658 5.008 4.350 -0.000 0.000 0.278 71 T C -2.842 171.717 174.700 -0.236 0.000 0.981 71 T CA -2.154 59.884 62.100 -0.103 0.000 0.973 71 T CB 0.739 69.552 68.868 -0.091 0.000 1.092 71 T HN 0.065 nan 8.240 nan 0.000 0.543 72 P HA 0.193 nan 4.420 nan 0.000 0.269 72 P C 0.590 177.369 177.300 -0.868 0.000 1.217 72 P CA -0.352 61.910 63.100 -1.397 0.000 0.783 72 P CB 0.347 31.135 31.700 -1.520 0.000 0.898 73 N N 1.404 119.560 118.700 -0.907 0.000 2.223 73 N HA -0.156 4.584 4.740 -0.000 0.000 0.185 73 N C 1.140 176.338 175.510 -0.520 0.000 1.016 73 N CA 1.293 53.850 53.050 -0.822 0.000 0.863 73 N CB -0.681 37.609 38.487 -0.329 0.000 0.983 73 N HN 0.605 nan 8.380 nan 0.000 0.429 74 D N 0.144 120.380 120.400 -0.273 0.000 2.264 74 D HA -0.067 4.573 4.640 -0.000 0.000 0.208 74 D C 1.314 177.559 176.300 -0.093 0.000 0.966 74 D CA 1.015 54.931 54.000 -0.140 0.000 0.864 74 D CB -0.273 40.466 40.800 -0.101 0.000 0.933 74 D HN 0.290 nan 8.370 nan 0.000 0.499 75 S N -0.644 114.997 115.700 -0.098 0.000 2.503 75 S HA -0.044 4.426 4.470 -0.000 0.000 0.217 75 S C 1.782 176.424 174.600 0.070 0.000 0.999 75 S CA -0.151 58.036 58.200 -0.021 0.000 0.914 75 S CB -0.832 62.340 63.200 -0.046 0.000 0.782 75 S HN 0.382 nan 8.310 nan 0.000 0.520 76 H N 1.810 120.844 119.070 -0.060 0.000 2.321 76 H HA -0.146 4.410 4.556 -0.000 0.000 0.295 76 H C 2.317 177.663 175.328 0.030 0.000 1.102 76 H CA 1.713 57.754 56.048 -0.012 0.000 1.266 76 H CB -0.052 29.720 29.762 0.017 0.000 1.363 76 H HN 0.428 nan 8.280 nan 0.000 0.492 77 K N 0.697 121.191 120.400 0.156 0.000 2.002 77 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 77 K C 1.983 178.619 176.600 0.061 0.000 1.048 77 K CA 1.488 57.825 56.287 0.084 0.000 0.930 77 K CB 0.195 32.724 32.500 0.048 0.000 0.714 77 K HN 0.213 nan 8.250 nan 0.000 0.438 78 E N 0.951 121.182 120.200 0.053 0.000 2.152 78 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 78 E C 2.164 178.816 176.600 0.087 0.000 0.983 78 E CA 0.714 57.146 56.400 0.053 0.000 0.818 78 E CB -0.118 29.606 29.700 0.041 0.000 0.758 78 E HN 0.383 nan 8.360 nan 0.000 0.467 79 L N 0.444 121.709 121.223 0.069 0.000 2.056 79 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 79 L C 2.542 179.525 176.870 0.188 0.000 1.078 79 L CA 1.157 56.043 54.840 0.077 0.000 0.749 79 L CB -0.563 41.416 42.059 -0.133 0.000 0.901 79 L HN 0.055 nan 8.230 nan 0.000 0.433 80 A N 0.399 123.309 122.820 0.150 0.000 1.877 80 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 80 A C 2.230 179.897 177.584 0.138 0.000 1.186 80 A CA 1.550 53.704 52.037 0.196 0.000 0.620 80 A CB -0.679 18.473 19.000 0.253 0.000 0.822 80 A HN 0.319 nan 8.150 nan 0.000 0.443 81 I N -0.279 120.338 120.570 0.077 0.000 2.127 81 I HA -0.264 3.906 4.170 -0.000 0.000 0.241 81 I C 2.771 178.920 176.117 0.054 0.000 1.075 81 I CA 1.584 62.907 61.300 0.038 0.000 1.334 81 I CB -0.397 37.610 38.000 0.012 0.000 1.040 81 I HN 0.258 nan 8.210 nan 0.000 0.405 82 S N 0.700 116.454 115.700 0.090 0.000 2.365 82 S HA -0.272 4.198 4.470 -0.000 0.000 0.225 82 S C 2.217 176.835 174.600 0.030 0.000 1.039 82 S CA 1.601 59.847 58.200 0.077 0.000 1.033 82 S CB -0.485 62.821 63.200 0.177 0.000 0.887 82 S HN 0.578 nan 8.310 nan 0.000 0.447 83 A N 1.289 124.165 122.820 0.093 0.000 1.865 83 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 83 A C 2.162 179.754 177.584 0.013 0.000 1.191 83 A CA 1.422 53.485 52.037 0.043 0.000 0.623 83 A CB -0.824 18.264 19.000 0.146 0.000 0.826 83 A HN 0.458 nan 8.150 nan 0.000 0.444 84 L N -0.531 120.720 121.223 0.046 0.000 2.083 84 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 84 L C 2.486 179.343 176.870 -0.022 0.000 1.083 84 L CA 1.198 56.050 54.840 0.018 0.000 0.752 84 L CB -0.515 41.571 42.059 0.044 0.000 0.899 84 L HN 0.363 nan 8.230 nan 0.000 0.433 85 E N 0.266 120.454 120.200 -0.019 0.000 2.268 85 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 85 E C 1.958 178.529 176.600 -0.049 0.000 0.995 85 E CA 1.121 57.502 56.400 -0.032 0.000 0.836 85 E CB 0.009 29.695 29.700 -0.024 0.000 0.763 85 E HN 0.465 nan 8.360 nan 0.000 0.491 86 A N 0.063 122.845 122.820 -0.063 0.000 2.275 86 A HA 0.355 4.675 4.320 -0.000 0.000 0.212 86 A C 1.498 179.030 177.584 -0.086 0.000 1.201 86 A CA 0.746 52.732 52.037 -0.084 0.000 0.843 86 A CB -0.021 18.905 19.000 -0.123 0.000 0.873 86 A HN 0.226 nan 8.150 nan 0.000 0.492 87 G N -0.777 107.972 108.800 -0.085 0.000 2.132 87 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.228 87 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.228 87 G C -0.092 174.716 174.900 -0.154 0.000 1.000 87 G CA 0.428 45.461 45.100 -0.112 0.000 0.693 87 G HN 0.446 nan 8.290 nan 0.000 0.515 88 K N 1.045 121.372 120.400 -0.121 0.000 2.182 88 K HA 0.590 4.910 4.320 -0.000 0.000 0.262 88 K C 0.586 177.141 176.600 -0.075 0.000 0.957 88 K CA -0.755 55.476 56.287 -0.093 0.000 0.842 88 K CB 0.590 33.075 32.500 -0.024 0.000 1.099 88 K HN 0.374 nan 8.250 nan 0.000 0.438 89 H N 0.578 119.723 119.070 0.124 0.000 2.679 89 H HA 0.214 4.770 4.556 -0.000 0.000 0.369 89 H C -0.310 175.151 175.328 0.222 0.000 1.178 89 H CA -0.092 56.073 56.048 0.196 0.000 1.419 89 H CB 0.757 30.649 29.762 0.217 0.000 1.458 89 H HN 0.098 nan 8.280 nan 0.000 0.605 90 V N 2.815 122.945 119.914 0.360 0.000 2.588 90 V HA 0.152 4.271 4.120 -0.000 0.000 0.304 90 V C -0.083 175.958 176.094 -0.089 0.000 1.042 90 V CA -0.796 61.598 62.300 0.157 0.000 0.877 90 V CB 2.141 34.113 31.823 0.248 0.000 0.996 90 V HN 0.423 nan 8.190 nan 0.000 0.425 91 V N 3.664 123.427 119.914 -0.252 0.000 2.398 91 V HA 0.429 4.549 4.120 -0.000 0.000 0.286 91 V C -0.121 175.738 176.094 -0.391 0.000 1.026 91 V CA -0.397 61.648 62.300 -0.424 0.000 0.868 91 V CB 1.550 33.077 31.823 -0.494 0.000 0.982 91 V HN 1.007 nan 8.190 nan 0.000 0.443 92 C N 5.168 124.188 119.300 -0.466 0.000 2.369 92 C HA 0.536 4.996 4.460 -0.000 0.000 0.322 92 C C 0.218 175.045 174.990 -0.272 0.000 1.258 92 C CA -0.682 58.112 59.018 -0.373 0.000 1.487 92 C CB 0.722 28.308 27.740 -0.257 0.000 2.165 92 C HN 0.910 nan 8.230 nan 0.000 0.483 93 E N 2.847 122.870 120.200 -0.295 0.000 2.418 93 E HA 0.102 4.452 4.350 -0.000 0.000 0.261 93 E C -0.039 176.582 176.600 0.033 0.000 1.070 93 E CA 0.315 56.663 56.400 -0.087 0.000 0.931 93 E CB 0.760 30.451 29.700 -0.015 0.000 0.954 93 E HN 0.762 nan 8.360 nan 0.000 0.439 94 K N 2.296 122.716 120.400 0.033 0.000 2.258 94 K HA 0.288 4.608 4.320 -0.000 0.000 0.264 94 K C -2.350 174.292 176.600 0.070 0.000 1.007 94 K CA -1.303 54.983 56.287 -0.001 0.000 0.941 94 K CB -0.248 32.130 32.500 -0.204 0.000 0.966 94 K HN 0.089 nan 8.250 nan 0.000 0.480 95 P HA -0.061 nan 4.420 nan 0.000 0.276 95 P C 0.955 178.375 177.300 0.199 0.000 1.230 95 P CA -0.575 62.563 63.100 0.064 0.000 0.776 95 P CB 1.126 32.847 31.700 0.035 0.000 0.888 96 V N 1.214 121.259 119.914 0.219 0.000 2.332 96 V HA -0.074 4.046 4.120 -0.000 0.000 0.248 96 V C 0.989 177.297 176.094 0.356 0.000 1.055 96 V CA 2.192 64.701 62.300 0.348 0.000 1.038 96 V CB -1.911 30.157 31.823 0.407 0.000 0.651 96 V HN 0.759 nan 8.190 nan 0.000 0.450 97 T N -4.623 110.054 114.554 0.205 0.000 2.812 97 T HA 0.621 4.971 4.350 -0.000 0.000 0.294 97 T C 0.038 174.781 174.700 0.072 0.000 1.159 97 T CA -0.559 61.617 62.100 0.127 0.000 1.008 97 T CB 1.995 70.930 68.868 0.111 0.000 1.289 97 T HN 0.040 nan 8.240 nan 0.000 0.514 98 M N 1.034 120.655 119.600 0.035 0.000 2.502 98 M HA 0.201 4.681 4.480 -0.000 0.000 0.243 98 M C 0.627 176.945 176.300 0.030 0.000 1.130 98 M CA 0.274 55.584 55.300 0.018 0.000 1.055 98 M CB 0.316 32.902 32.600 -0.023 0.000 1.457 98 M HN 0.946 nan 8.290 nan 0.000 0.488 99 T N -4.010 110.577 114.554 0.055 0.000 2.883 99 T HA 0.333 4.683 4.350 -0.000 0.000 0.301 99 T C 0.793 175.566 174.700 0.122 0.000 1.158 99 T CA -0.356 61.786 62.100 0.069 0.000 1.007 99 T CB 1.559 70.472 68.868 0.076 0.000 1.186 99 T HN 0.119 nan 8.240 nan 0.000 0.499 100 S N 0.562 116.346 115.700 0.140 0.000 2.406 100 S HA -0.143 4.327 4.470 -0.000 0.000 0.228 100 S C 1.664 176.510 174.600 0.411 0.000 1.020 100 S CA 1.158 59.513 58.200 0.259 0.000 0.965 100 S CB -0.848 62.425 63.200 0.120 0.000 0.798 100 S HN 0.962 nan 8.310 nan 0.000 0.488 101 E N 1.572 121.996 120.200 0.374 0.000 2.204 101 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 101 E C 1.133 177.834 176.600 0.169 0.000 0.990 101 E CA 1.403 57.995 56.400 0.320 0.000 0.821 101 E CB -0.435 29.506 29.700 0.401 0.000 0.750 101 E HN 0.378 nan 8.360 nan 0.000 0.477 102 D N 0.578 121.062 120.400 0.140 0.000 2.144 102 D HA -0.105 4.535 4.640 -0.000 0.000 0.200 102 D C 1.879 178.194 176.300 0.026 0.000 0.978 102 D CA 0.672 54.714 54.000 0.070 0.000 0.833 102 D CB -0.145 40.694 40.800 0.065 0.000 0.961 102 D HN 0.208 nan 8.370 nan 0.000 0.470 103 L N 0.362 121.625 121.223 0.067 0.000 2.056 103 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 103 L C 1.962 178.786 176.870 -0.076 0.000 1.078 103 L CA 1.180 56.020 54.840 -0.001 0.000 0.749 103 L CB -0.577 41.560 42.059 0.130 0.000 0.901 103 L HN -0.060 nan 8.230 nan 0.000 0.433 104 L N 0.190 121.384 121.223 -0.049 0.000 2.013 104 L HA -0.232 4.107 4.340 -0.000 0.000 0.212 104 L C 2.710 179.515 176.870 -0.108 0.000 1.073 104 L CA 2.170 56.926 54.840 -0.140 0.000 0.753 104 L CB -1.628 40.356 42.059 -0.125 0.000 0.890 104 L HN 0.405 nan 8.230 nan 0.000 0.432 105 A N -0.759 122.019 122.820 -0.070 0.000 1.908 105 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 105 A C 2.325 179.845 177.584 -0.107 0.000 1.181 105 A CA 2.020 54.014 52.037 -0.070 0.000 0.627 105 A CB -0.741 18.234 19.000 -0.043 0.000 0.818 105 A HN 0.439 nan 8.150 nan 0.000 0.445 106 I N -1.036 119.435 120.570 -0.165 0.000 2.226 106 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 106 I C 2.670 178.641 176.117 -0.243 0.000 1.100 106 I CA 1.557 62.696 61.300 -0.268 0.000 1.374 106 I CB -0.303 37.374 38.000 -0.537 0.000 1.057 106 I HN 0.341 nan 8.210 nan 0.000 0.413 107 M N 0.059 119.535 119.600 -0.208 0.000 2.213 107 M HA -0.204 4.276 4.480 -0.000 0.000 0.263 107 M C 1.636 177.886 176.300 -0.082 0.000 1.062 107 M CA 1.515 56.741 55.300 -0.123 0.000 1.105 107 M CB -0.405 32.131 32.600 -0.107 0.000 1.385 107 M HN 0.160 nan 8.290 nan 0.000 0.417 108 D N -0.017 120.330 120.400 -0.087 0.000 2.097 108 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 108 D C 2.118 178.385 176.300 -0.054 0.000 0.984 108 D CA 1.262 55.223 54.000 -0.064 0.000 0.826 108 D CB -0.361 40.401 40.800 -0.062 0.000 0.973 108 D HN 0.137 nan 8.370 nan 0.000 0.460 109 V N 1.529 121.406 119.914 -0.061 0.000 2.261 109 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 109 V C 2.565 178.636 176.094 -0.038 0.000 1.047 109 V CA 1.875 64.146 62.300 -0.048 0.000 1.015 109 V CB -0.962 30.832 31.823 -0.049 0.000 0.642 109 V HN 0.184 nan 8.190 nan 0.000 0.446 110 A N -0.390 122.410 122.820 -0.034 0.000 1.917 110 A HA -0.320 4.000 4.320 -0.000 0.000 0.219 110 A C 2.363 179.930 177.584 -0.029 0.000 1.182 110 A CA 2.465 54.499 52.037 -0.005 0.000 0.633 110 A CB -0.537 18.492 19.000 0.048 0.000 0.819 110 A HN 0.536 nan 8.150 nan 0.000 0.448 111 K N -0.756 119.625 120.400 -0.031 0.000 2.097 111 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 111 K C 2.370 178.948 176.600 -0.037 0.000 1.050 111 K CA 1.314 57.581 56.287 -0.033 0.000 0.938 111 K CB -0.155 32.329 32.500 -0.027 0.000 0.718 111 K HN 0.484 nan 8.250 nan 0.000 0.442 112 R N 0.608 121.086 120.500 -0.036 0.000 2.066 112 R HA -0.093 4.247 4.340 -0.000 0.000 0.232 112 R C 1.987 178.264 176.300 -0.037 0.000 1.131 112 R CA 1.753 57.833 56.100 -0.034 0.000 0.955 112 R CB -0.128 30.153 30.300 -0.032 0.000 0.851 112 R HN 0.213 nan 8.270 nan 0.000 0.432 113 V N -0.959 118.930 119.914 -0.043 0.000 3.573 113 V HA 0.090 4.210 4.120 -0.000 0.000 0.270 113 V C 0.233 176.288 176.094 -0.064 0.000 1.221 113 V CA 0.694 62.964 62.300 -0.050 0.000 1.163 113 V CB -0.952 30.840 31.823 -0.052 0.000 0.847 113 V HN 0.631 nan 8.190 nan 0.000 0.468 114 N N 1.021 119.679 118.700 -0.069 0.000 2.727 114 N HA -0.185 4.555 4.740 -0.000 0.000 0.251 114 N C -0.512 174.918 175.510 -0.133 0.000 1.040 114 N CA 0.816 53.809 53.050 -0.095 0.000 0.712 114 N CB -1.034 37.416 38.487 -0.063 0.000 0.912 114 N HN 0.721 nan 8.380 nan 0.000 0.545 115 K N 0.843 121.160 120.400 -0.137 0.000 2.435 115 K HA 0.371 4.691 4.320 -0.000 0.000 0.251 115 K C -0.509 176.087 176.600 -0.007 0.000 0.954 115 K CA -0.594 55.629 56.287 -0.107 0.000 0.820 115 K CB 1.210 33.611 32.500 -0.165 0.000 1.292 115 K HN 0.256 nan 8.250 nan 0.000 0.436 116 H N 1.024 120.357 119.070 0.439 0.000 2.502 116 H HA 0.267 4.823 4.556 -0.000 0.000 0.327 116 H C -0.816 174.731 175.328 0.365 0.000 1.099 116 H CA -0.186 56.042 56.048 0.301 0.000 1.323 116 H CB 0.925 30.749 29.762 0.103 0.000 1.450 116 H HN 0.386 nan 8.280 nan 0.000 0.502 117 F N 3.659 123.781 119.950 0.287 0.000 2.467 117 F HA 0.413 4.940 4.527 -0.000 0.000 0.336 117 F C -0.855 175.080 175.800 0.224 0.000 1.123 117 F CA -0.759 57.376 58.000 0.225 0.000 0.964 117 F CB 1.139 40.224 39.000 0.140 0.000 1.136 117 F HN 0.399 nan 8.300 nan 0.000 0.447 118 M N 7.575 126.966 119.600 -0.349 0.000 2.327 118 M HA 0.660 5.140 4.480 -0.000 0.000 0.298 118 M C -1.469 174.633 176.300 -0.331 0.000 1.065 118 M CA -0.704 54.502 55.300 -0.156 0.000 0.916 118 M CB 1.548 34.169 32.600 0.036 0.000 1.630 118 M HN 0.652 nan 8.290 nan 0.000 0.442 119 V N 3.676 123.541 119.914 -0.081 0.000 2.583 119 V HA 0.156 4.276 4.120 -0.000 0.000 0.287 119 V C -0.087 176.044 176.094 0.063 0.000 1.051 119 V CA -0.045 62.237 62.300 -0.031 0.000 1.010 119 V CB 0.526 32.400 31.823 0.086 0.000 0.988 119 V HN 0.969 nan 8.190 nan 0.000 0.478 120 H N 6.199 125.127 119.070 -0.237 0.000 3.195 120 H HA 0.190 4.746 4.556 -0.000 0.000 0.241 120 H C -0.443 174.661 175.328 -0.373 0.000 1.823 120 H CA -0.353 55.340 56.048 -0.592 0.000 1.466 120 H CB 0.202 29.630 29.762 -0.556 0.000 1.819 120 H HN 0.784 nan 8.280 nan 0.000 0.575 121 Q N 3.498 123.121 119.800 -0.295 0.000 3.150 121 Q HA -0.028 4.311 4.340 -0.000 0.000 0.297 121 Q C 1.121 177.048 176.000 -0.121 0.000 1.382 121 Q CA -0.347 55.357 55.803 -0.164 0.000 1.059 121 Q CB -0.055 28.657 28.738 -0.043 0.000 1.559 121 Q HN 0.763 nan 8.270 nan 0.000 0.548 122 N N 0.323 118.718 118.700 -0.508 0.000 2.364 122 N HA -0.185 4.555 4.740 -0.000 0.000 0.183 122 N C 0.968 176.504 175.510 0.043 0.000 1.022 122 N CA 0.777 53.600 53.050 -0.379 0.000 0.883 122 N CB 0.012 38.053 38.487 -0.744 0.000 0.965 122 N HN 0.269 nan 8.380 nan 0.000 0.438 123 R N 0.327 120.798 120.500 -0.049 0.000 2.313 123 R HA 0.204 4.544 4.340 -0.000 0.000 0.199 123 R C 1.680 177.995 176.300 0.026 0.000 0.958 123 R CA -0.004 56.075 56.100 -0.035 0.000 1.047 123 R CB 0.042 30.189 30.300 -0.255 0.000 0.955 123 R HN 0.328 nan 8.270 nan 0.000 0.481 124 R N -0.284 120.213 120.500 -0.004 0.000 2.189 124 R HA -0.083 4.257 4.340 -0.000 0.000 0.223 124 R C 1.156 177.493 176.300 0.061 0.000 1.092 124 R CA 0.823 56.814 56.100 -0.182 0.000 0.989 124 R CB 0.083 29.998 30.300 -0.640 0.000 0.876 124 R HN 0.373 nan 8.270 nan 0.000 0.457 125 W N 1.434 122.800 121.300 0.111 0.000 3.290 125 W HA 0.076 4.736 4.660 -0.000 0.000 0.287 125 W C -0.364 176.259 176.519 0.173 0.000 1.288 125 W CA -0.644 56.790 57.345 0.148 0.000 1.725 125 W CB 0.092 29.604 29.460 0.087 0.000 1.103 125 W HN -0.038 nan 8.180 nan 0.000 0.670 126 D N 1.182 121.816 120.400 0.391 0.000 2.493 126 D HA -0.072 4.568 4.640 -0.000 0.000 0.240 126 D C 1.260 177.771 176.300 0.353 0.000 1.142 126 D CA 0.731 54.946 54.000 0.358 0.000 0.872 126 D CB 1.013 42.059 40.800 0.411 0.000 1.173 126 D HN 0.141 nan 8.370 nan 0.000 0.467 127 E N 1.991 122.359 120.200 0.281 0.000 2.077 127 E HA -0.219 4.130 4.350 -0.000 0.000 0.193 127 E C 1.266 177.963 176.600 0.161 0.000 0.989 127 E CA 1.219 57.736 56.400 0.196 0.000 0.800 127 E CB 0.251 30.048 29.700 0.163 0.000 0.746 127 E HN 0.560 nan 8.360 nan 0.000 0.452 128 D N 0.525 121.075 120.400 0.251 0.000 2.116 128 D HA -0.254 4.386 4.640 -0.000 0.000 0.193 128 D C 1.983 178.305 176.300 0.037 0.000 0.998 128 D CA 1.102 55.224 54.000 0.204 0.000 0.836 128 D CB -0.915 40.130 40.800 0.408 0.000 0.951 128 D HN 0.315 nan 8.370 nan 0.000 0.449 129 F N 1.504 121.515 119.950 0.102 0.000 2.171 129 F HA -0.009 4.518 4.527 -0.000 0.000 0.300 129 F C 2.237 177.924 175.800 -0.188 0.000 1.090 129 F CA 0.882 58.842 58.000 -0.067 0.000 1.293 129 F CB -0.327 38.800 39.000 0.212 0.000 1.013 129 F HN -0.132 nan 8.300 nan 0.000 0.486 130 L N -0.277 120.795 121.223 -0.252 0.000 2.291 130 L HA -0.143 4.197 4.340 -0.000 0.000 0.214 130 L C 2.362 179.037 176.870 -0.326 0.000 1.120 130 L CA 0.722 55.352 54.840 -0.350 0.000 0.799 130 L CB -0.543 41.461 42.059 -0.092 0.000 0.925 130 L HN 0.176 nan 8.230 nan 0.000 0.446 131 I N -0.303 120.106 120.570 -0.269 0.000 2.252 131 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 131 I C 2.347 178.242 176.117 -0.371 0.000 1.102 131 I CA 1.033 62.180 61.300 -0.255 0.000 1.385 131 I CB -0.177 37.710 38.000 -0.188 0.000 1.064 131 I HN 0.156 nan 8.210 nan 0.000 0.414 132 I N 0.994 121.218 120.570 -0.577 0.000 2.286 132 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 132 I C 2.513 178.317 176.117 -0.522 0.000 1.115 132 I CA 1.548 62.458 61.300 -0.651 0.000 1.392 132 I CB -1.136 36.187 38.000 -1.129 0.000 1.065 132 I HN 0.296 nan 8.210 nan 0.000 0.418 133 K N 1.137 121.128 120.400 -0.682 0.000 2.032 133 K HA -0.266 4.054 4.320 -0.000 0.000 0.209 133 K C 2.085 178.516 176.600 -0.282 0.000 1.048 133 K CA 1.880 57.827 56.287 -0.567 0.000 0.927 133 K CB 0.003 32.060 32.500 -0.738 0.000 0.712 133 K HN 0.111 nan 8.250 nan 0.000 0.441 134 E N 0.662 120.706 120.200 -0.261 0.000 2.038 134 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 134 E C 1.922 178.444 176.600 -0.131 0.000 1.000 134 E CA 2.020 58.321 56.400 -0.165 0.000 0.803 134 E CB -0.133 29.477 29.700 -0.149 0.000 0.750 134 E HN 0.316 nan 8.360 nan 0.000 0.448 135 M N -0.727 118.781 119.600 -0.154 0.000 2.106 135 M HA -0.134 4.346 4.480 -0.000 0.000 0.259 135 M C 2.107 178.351 176.300 -0.093 0.000 1.068 135 M CA 1.691 56.912 55.300 -0.131 0.000 1.100 135 M CB -0.408 32.094 32.600 -0.164 0.000 1.351 135 M HN 0.199 nan 8.290 nan 0.000 0.404 136 F N 1.022 120.830 119.950 -0.235 0.000 2.146 136 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 136 F C 2.139 177.836 175.800 -0.170 0.000 1.096 136 F CA 1.765 59.642 58.000 -0.205 0.000 1.275 136 F CB 0.013 38.867 39.000 -0.243 0.000 1.008 136 F HN 0.120 nan 8.300 nan 0.000 0.480 137 E N -0.857 119.358 120.200 0.024 0.000 2.122 137 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 137 E C 1.783 178.324 176.600 -0.099 0.000 0.977 137 E CA 0.713 57.092 56.400 -0.036 0.000 0.820 137 E CB -0.065 29.619 29.700 -0.026 0.000 0.770 137 E HN 0.358 nan 8.360 nan 0.000 0.462 138 Q N 0.433 120.175 119.800 -0.097 0.000 2.360 138 Q HA 0.072 4.412 4.340 -0.000 0.000 0.202 138 Q C -0.216 175.723 176.000 -0.103 0.000 0.915 138 Q CA 0.193 55.941 55.803 -0.091 0.000 0.943 138 Q CB 0.358 29.048 28.738 -0.079 0.000 1.064 138 Q HN 0.177 nan 8.270 nan 0.000 0.511 139 K N -0.316 120.002 120.400 -0.136 0.000 3.035 139 K HA -0.198 4.122 4.320 -0.000 0.000 0.262 139 K C 0.714 177.250 176.600 -0.106 0.000 1.024 139 K CA 0.726 56.929 56.287 -0.141 0.000 0.748 139 K CB -2.007 30.415 32.500 -0.130 0.000 1.247 139 K HN 0.177 nan 8.250 nan 0.000 0.482 140 T N 0.575 115.067 114.554 -0.103 0.000 2.685 140 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 140 T C 1.435 176.086 174.700 -0.081 0.000 1.034 140 T CA 1.749 63.797 62.100 -0.087 0.000 1.149 140 T CB -0.319 68.493 68.868 -0.094 0.000 0.860 140 T HN 0.674 nan 8.240 nan 0.000 0.449 141 I N -1.326 119.188 120.570 -0.094 0.000 3.637 141 I HA 0.617 4.787 4.170 -0.000 0.000 0.342 141 I C 0.976 177.055 176.117 -0.063 0.000 1.545 141 I CA -0.637 60.616 61.300 -0.079 0.000 1.126 141 I CB -0.597 37.343 38.000 -0.099 0.000 1.375 141 I HN 0.270 nan 8.210 nan 0.000 0.467 142 G N 2.159 110.919 108.800 -0.067 0.000 2.539 142 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.256 142 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.256 142 G C -0.349 174.500 174.900 -0.085 0.000 1.233 142 G CA -0.256 44.810 45.100 -0.057 0.000 0.936 142 G HN 0.505 nan 8.290 nan 0.000 0.571 143 E N 0.784 120.956 120.200 -0.047 0.000 2.166 143 E HA 0.261 4.611 4.350 -0.000 0.000 0.279 143 E C 0.726 177.325 176.600 -0.002 0.000 1.095 143 E CA -0.164 56.194 56.400 -0.069 0.000 0.888 143 E CB 0.799 30.490 29.700 -0.017 0.000 1.041 143 E HN 0.537 nan 8.360 nan 0.000 0.414 144 M N 4.569 124.074 119.600 -0.158 0.000 2.251 144 M HA 0.071 4.551 4.480 -0.000 0.000 0.346 144 M C -0.092 176.212 176.300 0.006 0.000 1.499 144 M CA 0.066 55.286 55.300 -0.132 0.000 1.128 144 M CB -0.003 32.523 32.600 -0.123 0.000 1.809 144 M HN 0.508 nan 8.290 nan 0.000 0.464 145 F N 2.027 121.996 119.950 0.032 0.000 2.746 145 F HA 0.397 4.923 4.527 -0.000 0.000 0.313 145 F C -0.266 175.650 175.800 0.194 0.000 1.095 145 F CA -0.623 57.433 58.000 0.093 0.000 1.224 145 F CB 0.090 39.131 39.000 0.070 0.000 1.060 145 F HN 0.589 nan 8.300 nan 0.000 0.584 146 H N 0.940 119.811 119.070 -0.332 0.000 2.877 146 H HA 0.711 5.267 4.556 -0.000 0.000 0.347 146 H C -1.968 173.280 175.328 -0.134 0.000 1.042 146 H CA -1.089 54.865 56.048 -0.156 0.000 1.276 146 H CB 1.653 31.309 29.762 -0.177 0.000 1.681 146 H HN 0.122 nan 8.280 nan 0.000 0.521 147 L N 4.192 125.131 121.223 -0.473 0.000 2.385 147 L HA 0.436 4.776 4.340 -0.000 0.000 0.273 147 L C -0.542 176.116 176.870 -0.353 0.000 0.990 147 L CA -0.432 54.253 54.840 -0.260 0.000 0.821 147 L CB 2.146 44.209 42.059 0.006 0.000 1.279 147 L HN 0.653 nan 8.230 nan 0.000 0.412 148 E N 1.490 121.607 120.200 -0.139 0.000 2.165 148 E HA 0.502 4.852 4.350 -0.000 0.000 0.266 148 E C -1.077 175.445 176.600 -0.131 0.000 0.889 148 E CA -0.498 55.839 56.400 -0.106 0.000 0.756 148 E CB 2.178 31.898 29.700 0.032 0.000 1.131 148 E HN 0.364 nan 8.360 nan 0.000 0.411 149 S N 3.882 119.402 115.700 -0.301 0.000 2.596 149 S HA 0.457 4.927 4.470 -0.000 0.000 0.318 149 S C -0.858 173.405 174.600 -0.561 0.000 1.097 149 S CA -0.698 57.102 58.200 -0.667 0.000 1.080 149 S CB 0.398 63.169 63.200 -0.716 0.000 0.991 149 S HN 0.428 nan 8.310 nan 0.000 0.471 150 R N 3.091 123.192 120.500 -0.665 0.000 2.532 150 R HA 0.562 4.902 4.340 -0.000 0.000 0.297 150 R C -1.597 174.292 176.300 -0.685 0.000 0.984 150 R CA -0.737 54.976 56.100 -0.645 0.000 0.884 150 R CB 2.174 32.035 30.300 -0.733 0.000 1.182 150 R HN 0.419 nan 8.270 nan 0.000 0.442 151 V N 3.881 123.462 119.914 -0.556 0.000 2.350 151 V HA 0.313 4.433 4.120 -0.000 0.000 0.285 151 V C -0.460 175.423 176.094 -0.352 0.000 1.014 151 V CA -0.652 61.346 62.300 -0.504 0.000 0.831 151 V CB 1.161 32.654 31.823 -0.550 0.000 1.000 151 V HN 0.758 nan 8.190 nan 0.000 0.433 152 H N 2.423 121.288 119.070 -0.342 0.000 2.469 152 H HA 0.784 5.340 4.556 -0.000 0.000 0.342 152 H C 0.328 175.502 175.328 -0.256 0.000 1.115 152 H CA -0.468 55.407 56.048 -0.288 0.000 1.204 152 H CB 2.431 32.051 29.762 -0.236 0.000 1.492 152 H HN 0.825 nan 8.280 nan 0.000 0.499 153 G N -0.130 108.580 108.800 -0.150 0.000 2.708 153 G HA2 0.507 4.467 3.960 -0.000 0.000 0.289 153 G HA3 0.507 4.467 3.960 -0.000 0.000 0.289 153 G C -0.897 173.825 174.900 -0.296 0.000 1.416 153 G CA -0.355 44.631 45.100 -0.190 0.000 0.829 153 G HN 0.645 nan 8.290 nan 0.000 0.480 154 A N -0.201 122.418 122.820 -0.335 0.000 2.616 154 A HA 0.380 4.700 4.320 -0.000 0.000 0.294 154 A C 0.661 178.015 177.584 -0.384 0.000 1.091 154 A CA -0.313 51.366 52.037 -0.597 0.000 0.971 154 A CB 0.012 18.460 19.000 -0.920 0.000 1.222 154 A HN 0.378 nan 8.150 nan 0.000 0.521 155 N N 0.596 119.164 118.700 -0.219 0.000 2.205 155 N HA 0.259 4.998 4.740 -0.000 0.000 0.201 155 N C 1.065 176.529 175.510 -0.077 0.000 1.128 155 N CA 0.993 53.976 53.050 -0.112 0.000 0.867 155 N CB 0.940 39.380 38.487 -0.079 0.000 0.996 155 N HN 0.672 nan 8.380 nan 0.000 0.503 156 G N 1.563 110.300 108.800 -0.105 0.000 2.601 156 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.252 156 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.252 156 G C -0.389 174.472 174.900 -0.065 0.000 1.294 156 G CA -0.430 44.637 45.100 -0.056 0.000 0.912 156 G HN 0.187 nan 8.290 nan 0.000 0.574 157 I N 3.362 123.899 120.570 -0.056 0.000 2.331 157 I HA 0.376 4.546 4.170 -0.000 0.000 0.292 157 I C -1.501 174.509 176.117 -0.178 0.000 0.998 157 I CA -1.802 59.370 61.300 -0.213 0.000 1.267 157 I CB 1.871 39.581 38.000 -0.485 0.000 1.386 157 I HN 0.405 nan 8.210 nan 0.000 0.476 158 P HA 0.367 nan 4.420 nan 0.000 0.279 158 P C 0.243 177.454 177.300 -0.147 0.000 1.252 158 P CA 0.270 63.309 63.100 -0.101 0.000 0.811 158 P CB 1.283 32.926 31.700 -0.095 0.000 1.035 159 G N 2.733 111.505 108.800 -0.046 0.000 2.562 159 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.250 159 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.250 159 G C 0.300 175.219 174.900 0.032 0.000 1.269 159 G CA 0.593 45.658 45.100 -0.057 0.000 0.919 159 G HN 0.622 nan 8.290 nan 0.000 0.574 160 D N -1.242 119.151 120.400 -0.012 0.000 2.943 160 D HA -0.007 4.632 4.640 -0.000 0.000 0.282 160 D C 2.304 178.656 176.300 0.087 0.000 1.148 160 D CA 1.785 55.837 54.000 0.087 0.000 1.006 160 D CB -1.133 39.716 40.800 0.082 0.000 1.168 160 D HN 0.844 nan 8.370 nan 0.000 0.450 161 W N 1.902 123.201 121.300 -0.001 0.000 2.465 161 W HA 0.120 4.780 4.660 -0.000 0.000 0.268 161 W C 1.384 177.923 176.519 0.033 0.000 1.242 161 W CA -0.020 57.288 57.345 -0.062 0.000 1.248 161 W CB -0.666 28.631 29.460 -0.271 0.000 1.118 161 W HN -0.096 nan 8.180 nan 0.000 0.587 162 R N 0.041 120.148 120.500 -0.655 0.000 2.280 162 R HA -0.072 4.268 4.340 -0.000 0.000 0.207 162 R C 1.805 177.925 176.300 -0.301 0.000 1.043 162 R CA 0.844 56.578 56.100 -0.611 0.000 1.006 162 R CB -0.450 29.321 30.300 -0.882 0.000 0.885 162 R HN 0.332 nan 8.270 nan 0.000 0.467 163 H N -0.245 118.782 119.070 -0.071 0.000 2.551 163 H HA 0.113 4.668 4.556 -0.000 0.000 0.266 163 H C 0.204 175.579 175.328 0.077 0.000 0.977 163 H CA 0.613 56.666 56.048 0.008 0.000 1.163 163 H CB 0.287 30.051 29.762 0.004 0.000 1.381 163 H HN 0.047 nan 8.280 nan 0.000 0.581 164 L N 0.608 121.967 121.223 0.228 0.000 2.341 164 L HA 0.239 4.579 4.340 -0.000 0.000 0.278 164 L C 1.382 178.358 176.870 0.178 0.000 1.005 164 L CA -0.557 54.420 54.840 0.229 0.000 0.818 164 L CB 2.566 44.827 42.059 0.337 0.000 1.259 164 L HN -0.202 nan 8.230 nan 0.000 0.418 165 K N 1.861 122.318 120.400 0.095 0.000 2.063 165 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 165 K C 1.873 178.461 176.600 -0.020 0.000 1.048 165 K CA 1.674 57.978 56.287 0.029 0.000 0.928 165 K CB -0.004 32.490 32.500 -0.010 0.000 0.713 165 K HN 0.838 nan 8.250 nan 0.000 0.442 166 A N 0.675 123.451 122.820 -0.074 0.000 2.070 166 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 166 A C 1.165 178.550 177.584 -0.331 0.000 1.159 166 A CA 1.241 53.141 52.037 -0.228 0.000 0.656 166 A CB -0.401 18.407 19.000 -0.319 0.000 0.800 166 A HN 0.323 nan 8.150 nan 0.000 0.453 167 H N -1.190 117.921 119.070 0.069 0.000 2.505 167 H HA 0.295 4.850 4.556 -0.000 0.000 0.289 167 H C 1.321 176.718 175.328 0.114 0.000 1.052 167 H CA 0.297 56.388 56.048 0.071 0.000 1.156 167 H CB -0.185 29.693 29.762 0.192 0.000 1.507 167 H HN 0.570 nan 8.280 nan 0.000 0.548 168 G N 1.494 110.379 108.800 0.142 0.000 2.272 168 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.280 168 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.280 168 G C 0.793 175.838 174.900 0.241 0.000 1.067 168 G CA 0.243 45.420 45.100 0.128 0.000 0.902 168 G HN 0.669 nan 8.290 nan 0.000 0.500 169 G N -1.033 107.904 108.800 0.229 0.000 2.621 169 G HA2 0.862 4.822 3.960 -0.000 0.000 0.271 169 G HA3 0.862 4.822 3.960 -0.000 0.000 0.271 169 G C 0.863 175.811 174.900 0.080 0.000 1.236 169 G CA 0.773 45.958 45.100 0.142 0.000 0.958 169 G HN 2.134 nan 8.290 nan 0.000 0.512 170 G N -1.848 106.952 108.800 0.001 0.000 2.612 170 G HA2 0.040 4.000 3.960 -0.000 0.000 0.686 170 G HA3 0.040 4.000 3.960 -0.000 0.000 0.686 170 G C 0.469 175.390 174.900 0.036 0.000 1.274 170 G CA 0.038 45.151 45.100 0.021 0.000 0.849 170 G HN 0.547 nan 8.290 nan 0.000 0.595 171 M N 0.301 119.934 119.600 0.055 0.000 2.476 171 M HA 0.077 4.557 4.480 -0.000 0.000 0.262 171 M C 2.756 179.165 176.300 0.181 0.000 1.111 171 M CA 0.994 56.380 55.300 0.143 0.000 1.127 171 M CB -0.747 31.948 32.600 0.157 0.000 1.376 171 M HN 0.468 nan 8.290 nan 0.000 0.465 172 V N 0.774 120.674 119.914 -0.023 0.000 2.295 172 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 172 V C 2.415 178.416 176.094 -0.155 0.000 1.049 172 V CA 1.550 63.605 62.300 -0.408 0.000 1.024 172 V CB -0.693 30.610 31.823 -0.867 0.000 0.648 172 V HN 0.384 nan 8.190 nan 0.000 0.447 173 L N -0.358 120.865 121.223 -0.001 0.000 2.156 173 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 173 L C 2.242 179.117 176.870 0.009 0.000 1.095 173 L CA 1.506 56.368 54.840 0.036 0.000 0.770 173 L CB -0.453 41.677 42.059 0.118 0.000 0.914 173 L HN 0.381 nan 8.230 nan 0.000 0.439 174 D N -1.090 119.336 120.400 0.042 0.000 2.146 174 D HA -0.142 4.498 4.640 -0.000 0.000 0.209 174 D C 1.856 178.117 176.300 -0.065 0.000 0.973 174 D CA 1.341 55.342 54.000 0.002 0.000 0.860 174 D CB 0.055 40.886 40.800 0.052 0.000 1.015 174 D HN 0.157 nan 8.370 nan 0.000 0.465 175 W N 0.082 121.422 121.300 0.068 0.000 2.792 175 W HA 0.338 4.998 4.660 -0.000 0.000 0.262 175 W C 2.194 178.805 176.519 0.152 0.000 1.212 175 W CA 0.445 57.884 57.345 0.156 0.000 1.433 175 W CB -0.078 29.465 29.460 0.138 0.000 1.004 175 W HN 0.029 nan 8.180 nan 0.000 0.608 176 G N 0.195 109.219 108.800 0.373 0.000 2.440 176 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.218 176 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.218 176 G C 1.529 176.489 174.900 0.099 0.000 1.154 176 G CA 1.424 46.707 45.100 0.304 0.000 0.767 176 G HN 0.157 nan 8.290 nan 0.000 0.552 177 V N 0.324 120.218 119.914 -0.034 0.000 2.392 177 V HA -0.205 3.914 4.120 -0.000 0.000 0.249 177 V C 2.563 178.603 176.094 -0.091 0.000 1.059 177 V CA 2.388 64.627 62.300 -0.103 0.000 1.051 177 V CB -0.576 31.149 31.823 -0.164 0.000 0.658 177 V HN 0.500 nan 8.190 nan 0.000 0.455 178 H N -0.055 118.992 119.070 -0.038 0.000 2.321 178 H HA -0.061 4.495 4.556 -0.000 0.000 0.300 178 H C 2.234 177.550 175.328 -0.020 0.000 1.087 178 H CA 2.226 58.232 56.048 -0.070 0.000 1.319 178 H CB -0.331 29.365 29.762 -0.109 0.000 1.379 178 H HN 0.407 nan 8.280 nan 0.000 0.501 179 L N 0.153 121.499 121.223 0.204 0.000 2.156 179 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 179 L C 2.596 179.510 176.870 0.073 0.000 1.095 179 L CA 0.532 55.439 54.840 0.110 0.000 0.770 179 L CB -0.405 41.710 42.059 0.094 0.000 0.914 179 L HN 0.124 nan 8.230 nan 0.000 0.439 180 L N -0.151 121.118 121.223 0.078 0.000 2.109 180 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 180 L C 2.172 179.073 176.870 0.051 0.000 1.086 180 L CA 1.284 56.159 54.840 0.058 0.000 0.760 180 L CB -0.472 41.598 42.059 0.018 0.000 0.910 180 L HN 0.264 nan 8.230 nan 0.000 0.437 181 D N -0.400 120.012 120.400 0.019 0.000 2.117 181 D HA -0.215 4.425 4.640 -0.000 0.000 0.198 181 D C 2.257 178.548 176.300 -0.015 0.000 0.982 181 D CA 1.163 55.166 54.000 0.005 0.000 0.828 181 D CB 0.160 40.939 40.800 -0.035 0.000 0.967 181 D HN 0.238 nan 8.370 nan 0.000 0.464 182 Q N -0.632 119.099 119.800 -0.116 0.000 2.084 182 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 182 Q C 2.151 178.162 176.000 0.018 0.000 0.978 182 Q CA 0.977 56.573 55.803 -0.345 0.000 0.844 182 Q CB -0.154 28.264 28.738 -0.534 0.000 0.898 182 Q HN 0.327 nan 8.270 nan 0.000 0.426 183 L N 0.150 121.436 121.223 0.106 0.000 2.017 183 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 183 L C 1.847 178.790 176.870 0.122 0.000 1.073 183 L CA 1.633 56.570 54.840 0.163 0.000 0.745 183 L CB -0.424 41.754 42.059 0.198 0.000 0.894 183 L HN 0.173 nan 8.230 nan 0.000 0.432 184 L N -1.458 119.857 121.223 0.155 0.000 2.217 184 L HA -0.115 4.224 4.340 -0.000 0.000 0.211 184 L C 2.194 179.144 176.870 0.133 0.000 1.107 184 L CA 1.324 56.255 54.840 0.151 0.000 0.783 184 L CB -1.137 41.024 42.059 0.170 0.000 0.919 184 L HN 0.316 nan 8.230 nan 0.000 0.442 185 F N -0.543 119.406 119.950 -0.002 0.000 2.186 185 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 185 F C 2.158 177.947 175.800 -0.017 0.000 1.090 185 F CA 1.245 59.246 58.000 0.003 0.000 1.307 185 F CB -0.153 38.849 39.000 0.003 0.000 1.019 185 F HN 0.085 nan 8.300 nan 0.000 0.489 186 L N -0.219 120.939 121.223 -0.107 0.000 2.095 186 L HA 0.156 4.496 4.340 -0.000 0.000 0.204 186 L C 0.284 176.782 176.870 -0.620 0.000 1.080 186 L CA 0.941 55.524 54.840 -0.429 0.000 0.759 186 L CB -0.242 41.611 42.059 -0.344 0.000 0.914 186 L HN -0.195 nan 8.230 nan 0.000 0.439 187 V N 1.323 120.948 119.914 -0.481 0.000 2.364 187 V HA 0.182 4.302 4.120 -0.000 0.000 0.272 187 V C -0.600 175.311 176.094 -0.305 0.000 1.036 187 V CA -0.569 61.422 62.300 -0.517 0.000 0.880 187 V CB 0.934 32.214 31.823 -0.905 0.000 0.991 187 V HN 0.182 nan 8.190 nan 0.000 0.460 188 D N 3.838 124.135 120.400 -0.172 0.000 2.564 188 D HA 0.390 5.030 4.640 -0.000 0.000 0.226 188 D C -0.228 176.051 176.300 -0.034 0.000 1.149 188 D CA 0.480 54.437 54.000 -0.071 0.000 0.994 188 D CB 0.405 41.184 40.800 -0.035 0.000 1.029 188 D HN 0.521 nan 8.370 nan 0.000 0.517 189 S N 2.372 118.061 115.700 -0.018 0.000 2.543 189 S HA 0.327 4.796 4.470 -0.000 0.000 0.274 189 S C -1.042 173.718 174.600 0.266 0.000 1.149 189 S CA -0.955 57.301 58.200 0.094 0.000 0.866 189 S CB 0.619 63.855 63.200 0.061 0.000 1.111 189 S HN 0.245 nan 8.310 nan 0.000 0.457 190 N N 1.516 120.360 118.700 0.240 0.000 2.479 190 N HA 0.188 4.928 4.740 -0.000 0.000 0.257 190 N C -0.384 175.297 175.510 0.284 0.000 1.232 190 N CA -0.098 53.092 53.050 0.233 0.000 0.920 190 N CB 0.696 39.274 38.487 0.151 0.000 1.105 190 N HN 0.428 nan 8.380 nan 0.000 0.444 191 V N 2.542 122.549 119.914 0.155 0.000 2.479 191 V HA 0.013 4.133 4.120 -0.000 0.000 0.281 191 V C 1.686 177.779 176.094 -0.002 0.000 1.031 191 V CA 0.162 62.424 62.300 -0.062 0.000 1.038 191 V CB 0.919 32.663 31.823 -0.131 0.000 0.981 191 V HN 0.700 nan 8.190 nan 0.000 0.478 192 K N 3.006 123.395 120.400 -0.018 0.000 2.202 192 K HA 0.098 4.418 4.320 -0.000 0.000 0.201 192 K C 0.584 177.219 176.600 0.057 0.000 1.051 192 K CA 0.918 57.239 56.287 0.057 0.000 0.977 192 K CB 0.425 32.979 32.500 0.091 0.000 0.792 192 K HN 0.835 nan 8.250 nan 0.000 0.469 193 S N -0.728 114.960 115.700 -0.020 0.000 2.537 193 S HA 0.506 4.976 4.470 -0.000 0.000 0.271 193 S C -1.095 173.449 174.600 -0.094 0.000 1.148 193 S CA -1.060 57.105 58.200 -0.058 0.000 0.868 193 S CB 2.314 65.507 63.200 -0.012 0.000 1.115 193 S HN -0.138 nan 8.310 nan 0.000 0.461 194 V N 2.238 122.081 119.914 -0.120 0.000 2.577 194 V HA 0.818 4.938 4.120 -0.000 0.000 0.303 194 V C -0.222 175.830 176.094 -0.070 0.000 1.042 194 V CA -0.373 61.873 62.300 -0.090 0.000 0.872 194 V CB 1.597 33.347 31.823 -0.121 0.000 0.998 194 V HN 1.197 nan 8.190 nan 0.000 0.423 195 S N 3.360 119.066 115.700 0.010 0.000 2.536 195 S HA 0.997 5.467 4.470 -0.000 0.000 0.298 195 S C -0.528 174.099 174.600 0.045 0.000 1.083 195 S CA -0.197 58.011 58.200 0.014 0.000 0.995 195 S CB 2.398 65.614 63.200 0.027 0.000 1.058 195 S HN 1.654 nan 8.310 nan 0.000 0.488 196 A N 1.829 124.666 122.820 0.029 0.000 2.606 196 A HA 0.772 5.092 4.320 -0.000 0.000 0.293 196 A C -1.340 176.281 177.584 0.061 0.000 1.082 196 A CA -0.916 51.153 52.037 0.053 0.000 0.685 196 A CB 1.365 20.369 19.000 0.006 0.000 1.284 196 A HN 0.831 nan 8.150 nan 0.000 0.408 197 N N 0.782 119.535 118.700 0.089 0.000 2.352 197 N HA 0.520 5.260 4.740 -0.000 0.000 0.291 197 N C -1.399 174.174 175.510 0.105 0.000 1.040 197 N CA -0.344 52.760 53.050 0.090 0.000 0.864 197 N CB 1.760 40.290 38.487 0.072 0.000 1.440 197 N HN 0.589 nan 8.380 nan 0.000 0.483 198 L N 0.915 122.203 121.223 0.107 0.000 2.357 198 L HA 0.368 4.708 4.340 -0.000 0.000 0.273 198 L C 0.917 177.760 176.870 -0.046 0.000 1.080 198 L CA -0.454 54.399 54.840 0.022 0.000 0.803 198 L CB 1.489 43.548 42.059 -0.001 0.000 1.174 198 L HN 0.354 nan 8.230 nan 0.000 0.443 199 S N 1.189 116.775 115.700 -0.191 0.000 2.457 199 S HA 0.494 4.964 4.470 -0.000 0.000 0.289 199 S C -0.340 174.013 174.600 -0.412 0.000 1.163 199 S CA -0.422 57.679 58.200 -0.164 0.000 1.078 199 S CB 0.159 63.292 63.200 -0.113 0.000 0.987 199 S HN 0.409 nan 8.310 nan 0.000 0.482 200 F N 3.436 123.411 119.950 0.042 0.000 2.881 200 F HA 0.401 4.928 4.527 -0.000 0.000 0.343 200 F C 1.569 177.387 175.800 0.030 0.000 1.233 200 F CA -0.412 57.612 58.000 0.040 0.000 1.262 200 F CB -0.114 38.909 39.000 0.039 0.000 0.980 200 F HN 0.740 nan 8.300 nan 0.000 0.506 201 A N 0.083 122.970 122.820 0.111 0.000 1.978 201 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 201 A C 2.040 179.673 177.584 0.082 0.000 1.170 201 A CA 1.582 53.666 52.037 0.079 0.000 0.636 201 A CB -0.493 18.525 19.000 0.031 0.000 0.810 201 A HN 0.519 nan 8.150 nan 0.000 0.448 202 L N -1.595 119.678 121.223 0.083 0.000 2.492 202 L HA 0.148 4.487 4.340 -0.000 0.000 0.223 202 L C 1.742 178.676 176.870 0.106 0.000 1.132 202 L CA 0.536 55.427 54.840 0.085 0.000 0.850 202 L CB -0.281 41.825 42.059 0.077 0.000 0.966 202 L HN 0.601 nan 8.230 nan 0.000 0.454 203 G N 0.371 109.257 108.800 0.143 0.000 2.143 203 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.248 203 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.248 203 G C -0.076 174.909 174.900 0.141 0.000 0.991 203 G CA 0.318 45.496 45.100 0.130 0.000 0.689 203 G HN 0.369 nan 8.290 nan 0.000 0.522 204 D N -0.371 120.147 120.400 0.196 0.000 2.384 204 D HA 0.437 5.076 4.640 -0.000 0.000 0.244 204 D C 1.709 178.153 176.300 0.240 0.000 1.251 204 D CA 0.400 54.523 54.000 0.205 0.000 0.961 204 D CB 0.338 41.278 40.800 0.234 0.000 1.116 204 D HN 0.523 nan 8.370 nan 0.000 0.484 205 E N -0.640 119.672 120.200 0.188 0.000 2.481 205 E HA 0.021 4.371 4.350 -0.000 0.000 0.195 205 E C 0.271 177.038 176.600 0.279 0.000 1.047 205 E CA 0.071 56.567 56.400 0.160 0.000 0.867 205 E CB 0.081 29.831 29.700 0.083 0.000 0.858 205 E HN 0.206 nan 8.360 nan 0.000 0.513 206 V N -0.248 119.845 119.914 0.297 0.000 2.994 206 V HA 0.259 4.379 4.120 -0.000 0.000 0.318 206 V C -0.215 175.964 176.094 0.140 0.000 1.085 206 V CA -1.166 61.293 62.300 0.265 0.000 0.998 206 V CB 1.661 33.561 31.823 0.128 0.000 1.063 206 V HN 0.189 nan 8.190 nan 0.000 0.447 207 D N 1.142 121.476 120.400 -0.110 0.000 2.414 207 D HA 0.023 4.663 4.640 -0.000 0.000 0.242 207 D C -0.119 176.045 176.300 -0.228 0.000 1.129 207 D CA 0.376 54.059 54.000 -0.528 0.000 0.885 207 D CB 1.664 42.232 40.800 -0.386 0.000 1.198 207 D HN 0.903 nan 8.370 nan 0.000 0.437 208 D N 0.305 120.560 120.400 -0.241 0.000 2.363 208 D HA 0.340 4.980 4.640 -0.000 0.000 0.214 208 D C 0.701 176.946 176.300 -0.092 0.000 1.093 208 D CA -0.445 53.485 54.000 -0.117 0.000 0.837 208 D CB 0.630 41.381 40.800 -0.082 0.000 0.948 208 D HN 0.631 nan 8.370 nan 0.000 0.507 209 G N -0.547 108.209 108.800 -0.074 0.000 2.322 209 G HA2 0.449 4.409 3.960 -0.000 0.000 0.295 209 G HA3 0.449 4.409 3.960 -0.000 0.000 0.295 209 G C -1.722 173.226 174.900 0.079 0.000 1.369 209 G CA -0.805 44.284 45.100 -0.017 0.000 0.821 209 G HN 0.385 nan 8.290 nan 0.000 0.536 210 F N -2.267 117.612 119.950 -0.118 0.000 2.807 210 F HA 0.833 5.360 4.527 -0.000 0.000 0.316 210 F C -1.683 174.075 175.800 -0.070 0.000 1.162 210 F CA -1.344 56.589 58.000 -0.111 0.000 0.910 210 F CB 1.492 40.405 39.000 -0.145 0.000 1.314 210 F HN 0.891 nan 8.300 nan 0.000 0.454 211 V N 0.734 120.654 119.914 0.010 0.000 2.876 211 V HA 0.843 4.962 4.120 -0.000 0.000 0.312 211 V C -1.362 174.841 176.094 0.181 0.000 1.085 211 V CA 0.049 62.317 62.300 -0.054 0.000 0.945 211 V CB 2.150 33.957 31.823 -0.027 0.000 1.017 211 V HN 1.207 nan 8.190 nan 0.000 0.428 212 T N 5.447 120.099 114.554 0.163 0.000 2.916 212 T HA 0.593 4.943 4.350 -0.000 0.000 0.298 212 T C -1.722 173.065 174.700 0.146 0.000 1.031 212 T CA -0.283 61.919 62.100 0.171 0.000 0.993 212 T CB 1.145 70.113 68.868 0.166 0.000 1.045 212 T HN 0.563 nan 8.240 nan 0.000 0.454 213 F N 5.209 125.170 119.950 0.018 0.000 2.426 213 F HA 0.734 5.261 4.527 -0.000 0.000 0.348 213 F C -0.719 175.068 175.800 -0.022 0.000 1.124 213 F CA -0.869 57.144 58.000 0.023 0.000 1.008 213 F CB 0.838 39.861 39.000 0.038 0.000 1.139 213 F HN 0.471 nan 8.300 nan 0.000 0.452 214 I N 4.729 125.154 120.570 -0.242 0.000 2.465 214 I HA 0.368 4.538 4.170 -0.000 0.000 0.291 214 I C -0.612 175.335 176.117 -0.283 0.000 1.014 214 I CA -0.435 60.714 61.300 -0.252 0.000 1.093 214 I CB 2.272 40.061 38.000 -0.352 0.000 1.267 214 I HN 0.458 nan 8.210 nan 0.000 0.431 215 T N 5.453 119.894 114.554 -0.189 0.000 2.829 215 T HA 0.577 4.927 4.350 -0.000 0.000 0.280 215 T C -0.477 174.106 174.700 -0.196 0.000 0.999 215 T CA -0.369 61.696 62.100 -0.059 0.000 0.983 215 T CB 0.934 69.880 68.868 0.130 0.000 0.968 215 T HN 0.086 nan 8.240 nan 0.000 0.446 216 F N 0.922 120.929 119.950 0.094 0.000 2.411 216 F HA 0.402 4.929 4.527 -0.000 0.000 0.324 216 F C 1.864 177.720 175.800 0.093 0.000 1.086 216 F CA -0.926 57.127 58.000 0.088 0.000 1.028 216 F CB 0.835 39.887 39.000 0.086 0.000 1.284 216 F HN 0.523 nan 8.300 nan 0.000 0.501 217 E N 1.122 121.502 120.200 0.301 0.000 2.150 217 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 217 E C 1.485 178.185 176.600 0.167 0.000 0.985 217 E CA 1.495 58.008 56.400 0.189 0.000 0.814 217 E CB -0.234 29.561 29.700 0.158 0.000 0.752 217 E HN 0.551 nan 8.360 nan 0.000 0.466 218 N N -0.670 118.144 118.700 0.191 0.000 2.449 218 N HA 0.056 4.796 4.740 -0.000 0.000 0.191 218 N C 1.118 176.716 175.510 0.147 0.000 1.161 218 N CA 0.922 54.054 53.050 0.137 0.000 0.863 218 N CB 0.333 38.881 38.487 0.102 0.000 0.980 218 N HN 0.231 nan 8.380 nan 0.000 0.458 219 G N 0.053 108.969 108.800 0.193 0.000 2.195 219 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.246 219 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.246 219 G C -0.045 175.009 174.900 0.258 0.000 0.984 219 G CA 0.060 45.272 45.100 0.187 0.000 0.633 219 G HN 0.386 nan 8.290 nan 0.000 0.525 220 I N 2.674 123.430 120.570 0.310 0.000 2.648 220 I HA 0.355 4.525 4.170 -0.000 0.000 0.284 220 I C 1.220 177.600 176.117 0.438 0.000 1.153 220 I CA 0.991 62.514 61.300 0.371 0.000 1.426 220 I CB 0.876 39.051 38.000 0.291 0.000 1.381 220 I HN 0.340 nan 8.210 nan 0.000 0.571 221 T N 3.088 117.865 114.554 0.372 0.000 2.885 221 T HA 0.853 5.203 4.350 -0.000 0.000 0.285 221 T C -0.560 174.165 174.700 0.043 0.000 1.019 221 T CA -0.849 61.378 62.100 0.213 0.000 1.010 221 T CB 2.109 71.161 68.868 0.307 0.000 1.022 221 T HN 0.728 nan 8.240 nan 0.000 0.466 222 A N 1.738 124.386 122.820 -0.287 0.000 2.515 222 A HA 0.740 5.060 4.320 -0.000 0.000 0.298 222 A C -0.889 176.383 177.584 -0.519 0.000 1.059 222 A CA -0.936 50.909 52.037 -0.320 0.000 0.698 222 A CB 1.999 20.984 19.000 -0.025 0.000 1.289 222 A HN 0.939 nan 8.150 nan 0.000 0.404 223 Q N 1.792 121.380 119.800 -0.354 0.000 2.333 223 Q HA 0.607 4.947 4.340 -0.000 0.000 0.268 223 Q C -1.561 174.354 176.000 -0.142 0.000 1.007 223 Q CA -0.578 55.118 55.803 -0.179 0.000 0.810 223 Q CB 1.005 29.755 28.738 0.020 0.000 1.264 223 Q HN 0.621 nan 8.270 nan 0.000 0.452 224 I N 3.144 123.650 120.570 -0.106 0.000 2.433 224 I HA 0.461 4.631 4.170 -0.000 0.000 0.292 224 I C -0.566 175.379 176.117 -0.287 0.000 1.001 224 I CA -0.437 60.779 61.300 -0.139 0.000 1.119 224 I CB 1.604 39.606 38.000 0.004 0.000 1.289 224 I HN 0.791 nan 8.210 nan 0.000 0.438 225 E N 4.643 124.579 120.200 -0.441 0.000 2.290 225 E HA 0.629 4.979 4.350 -0.000 0.000 0.274 225 E C -1.893 174.333 176.600 -0.622 0.000 0.889 225 E CA -0.437 55.603 56.400 -0.600 0.000 0.760 225 E CB 2.900 32.416 29.700 -0.306 0.000 1.206 225 E HN 0.335 nan 8.360 nan 0.000 0.419 226 V N 2.411 121.840 119.914 -0.809 0.000 2.656 226 V HA 0.812 4.932 4.120 -0.000 0.000 0.307 226 V C 0.090 176.036 176.094 -0.246 0.000 1.051 226 V CA -0.463 61.596 62.300 -0.401 0.000 0.893 226 V CB 1.918 33.629 31.823 -0.187 0.000 0.999 226 V HN 0.728 nan 8.190 nan 0.000 0.426 227 G N 1.011 109.739 108.800 -0.121 0.000 2.638 227 G HA2 0.558 4.518 3.960 -0.000 0.000 0.302 227 G HA3 0.558 4.518 3.960 -0.000 0.000 0.302 227 G C 0.096 174.871 174.900 -0.209 0.000 1.365 227 G CA 0.233 45.221 45.100 -0.187 0.000 0.987 227 G HN 0.766 nan 8.290 nan 0.000 0.495 228 T N -2.396 112.035 114.554 -0.206 0.000 3.084 228 T HA 0.168 4.517 4.350 -0.000 0.000 0.270 228 T C 1.115 175.652 174.700 -0.271 0.000 1.008 228 T CA 0.721 62.693 62.100 -0.213 0.000 0.900 228 T CB 0.259 69.036 68.868 -0.150 0.000 1.084 228 T HN 0.764 nan 8.240 nan 0.000 0.538 229 T N -0.408 113.969 114.554 -0.295 0.000 3.415 229 T HA 0.414 4.764 4.350 -0.000 0.000 0.282 229 T C -0.499 173.960 174.700 -0.402 0.000 1.007 229 T CA -0.723 61.183 62.100 -0.324 0.000 0.958 229 T CB -0.650 68.140 68.868 -0.130 0.000 1.171 229 T HN 0.118 nan 8.240 nan 0.000 0.500 230 N N 0.934 119.326 118.700 -0.514 0.000 2.626 230 N HA 0.485 5.225 4.740 -0.000 0.000 0.242 230 N C -0.300 174.984 175.510 -0.377 0.000 1.005 230 N CA -0.780 52.025 53.050 -0.409 0.000 0.905 230 N CB 0.695 38.870 38.487 -0.519 0.000 1.128 230 N HN 0.145 nan 8.380 nan 0.000 0.512 231 F N 0.466 120.360 119.950 -0.094 0.000 2.558 231 F HA 0.274 4.801 4.527 -0.000 0.000 0.298 231 F C 0.588 176.359 175.800 -0.048 0.000 1.119 231 F CA 0.389 58.353 58.000 -0.060 0.000 1.451 231 F CB 0.182 39.152 39.000 -0.050 0.000 1.091 231 F HN 0.247 nan 8.300 nan 0.000 0.563 232 I N -0.128 120.490 120.570 0.080 0.000 2.569 232 I HA 0.283 4.453 4.170 -0.000 0.000 0.296 232 I C -0.516 175.606 176.117 0.010 0.000 1.028 232 I CA -0.960 60.363 61.300 0.038 0.000 1.082 232 I CB 2.121 40.142 38.000 0.034 0.000 1.264 232 I HN -0.263 nan 8.210 nan 0.000 0.429 233 K N 5.443 125.864 120.400 0.035 0.000 2.207 233 K HA 0.637 4.957 4.320 -0.000 0.000 0.255 233 K C -0.943 175.715 176.600 0.096 0.000 0.941 233 K CA -0.772 55.582 56.287 0.111 0.000 0.825 233 K CB 2.292 34.814 32.500 0.036 0.000 1.119 233 K HN 0.411 nan 8.250 nan 0.000 0.430 234 L N 3.152 124.481 121.223 0.177 0.000 2.468 234 L HA 0.345 4.685 4.340 -0.000 0.000 0.254 234 L C -1.823 174.956 176.870 -0.152 0.000 1.171 234 L CA -2.043 52.788 54.840 -0.014 0.000 0.809 234 L CB 0.483 42.541 42.059 -0.002 0.000 1.155 234 L HN 0.420 nan 8.230 nan 0.000 0.473 235 P HA 0.027 nan 4.420 nan 0.000 0.269 235 P C -0.159 176.970 177.300 -0.285 0.000 1.215 235 P CA -0.310 62.712 63.100 -0.129 0.000 0.780 235 P CB 0.752 32.422 31.700 -0.051 0.000 0.898 236 R N 1.941 122.236 120.500 -0.342 0.000 2.083 236 R HA -0.084 4.256 4.340 -0.000 0.000 0.237 236 R C -0.171 175.767 176.300 -0.604 0.000 1.137 236 R CA 1.589 57.345 56.100 -0.573 0.000 0.951 236 R CB -0.350 29.571 30.300 -0.630 0.000 0.851 236 R HN 0.567 nan 8.270 nan 0.000 0.434 237 W N -1.618 119.562 121.300 -0.200 0.000 2.883 237 W HA 0.355 5.015 4.660 -0.000 0.000 0.335 237 W C -1.513 174.980 176.519 -0.043 0.000 1.083 237 W CA -0.919 56.351 57.345 -0.126 0.000 1.233 237 W CB 1.249 30.637 29.460 -0.121 0.000 1.412 237 W HN -0.124 nan 8.180 nan 0.000 0.490 238 Y N 4.041 124.399 120.300 0.096 0.000 2.331 238 Y HA 0.599 5.149 4.550 -0.000 0.000 0.326 238 Y C -1.220 174.690 175.900 0.016 0.000 1.020 238 Y CA -1.389 56.723 58.100 0.019 0.000 1.136 238 Y CB 1.215 39.666 38.460 -0.015 0.000 1.157 238 Y HN 0.282 nan 8.280 nan 0.000 0.444 239 V N 2.873 122.532 119.914 -0.426 0.000 2.638 239 V HA 0.674 4.794 4.120 -0.000 0.000 0.306 239 V C -1.298 174.503 176.094 -0.488 0.000 1.052 239 V CA -1.174 60.912 62.300 -0.356 0.000 0.885 239 V CB 1.801 33.508 31.823 -0.193 0.000 0.999 239 V HN 0.727 nan 8.190 nan 0.000 0.424 240 K N 3.147 123.262 120.400 -0.475 0.000 2.244 240 K HA 0.818 5.138 4.320 -0.000 0.000 0.260 240 K C 0.094 176.288 176.600 -0.677 0.000 0.951 240 K CA -0.241 55.714 56.287 -0.553 0.000 0.826 240 K CB 2.327 34.475 32.500 -0.587 0.000 1.108 240 K HN 1.115 nan 8.250 nan 0.000 0.433 241 G N -0.400 108.187 108.800 -0.355 0.000 2.630 241 G HA2 0.219 4.179 3.960 -0.000 0.000 0.296 241 G HA3 0.219 4.179 3.960 -0.000 0.000 0.296 241 G C 0.782 175.799 174.900 0.194 0.000 1.285 241 G CA -0.639 44.386 45.100 -0.124 0.000 0.958 241 G HN 0.553 nan 8.290 nan 0.000 0.479 242 T N -2.643 112.082 114.554 0.285 0.000 2.977 242 T HA 0.001 4.351 4.350 -0.000 0.000 0.271 242 T C 0.844 175.599 174.700 0.092 0.000 1.105 242 T CA 1.599 63.824 62.100 0.207 0.000 1.116 242 T CB 0.010 68.936 68.868 0.097 0.000 0.878 242 T HN 0.513 nan 8.240 nan 0.000 0.509 243 E N 0.401 120.628 120.200 0.046 0.000 3.157 243 E HA 0.527 4.877 4.350 -0.000 0.000 0.203 243 E C 0.355 176.951 176.600 -0.007 0.000 0.982 243 E CA -0.542 55.864 56.400 0.012 0.000 1.217 243 E CB 0.888 30.583 29.700 -0.008 0.000 1.123 243 E HN 0.627 nan 8.360 nan 0.000 0.457 244 G N -0.070 108.727 108.800 -0.006 0.000 2.369 244 G HA2 0.112 4.071 3.960 -0.000 0.000 0.293 244 G HA3 0.112 4.071 3.960 -0.000 0.000 0.293 244 G C -0.909 173.947 174.900 -0.074 0.000 1.301 244 G CA -0.842 44.238 45.100 -0.032 0.000 0.913 244 G HN -0.030 nan 8.290 nan 0.000 0.540 245 T N -0.593 113.906 114.554 -0.091 0.000 2.909 245 T HA 0.793 5.143 4.350 -0.000 0.000 0.299 245 T C 0.094 174.699 174.700 -0.158 0.000 1.073 245 T CA 0.092 62.090 62.100 -0.169 0.000 0.999 245 T CB 1.982 70.766 68.868 -0.140 0.000 1.098 245 T HN 1.633 nan 8.240 nan 0.000 0.477 246 G N 0.834 109.497 108.800 -0.229 0.000 2.563 246 G HA2 0.797 4.757 3.960 -0.000 0.000 0.302 246 G HA3 0.797 4.757 3.960 -0.000 0.000 0.302 246 G C -1.703 173.112 174.900 -0.141 0.000 1.301 246 G CA -0.605 44.397 45.100 -0.163 0.000 0.965 246 G HN 0.835 nan 8.290 nan 0.000 0.480 247 I N 0.776 121.290 120.570 -0.093 0.000 2.619 247 I HA 0.594 4.764 4.170 -0.000 0.000 0.292 247 I C -1.265 174.747 176.117 -0.174 0.000 1.100 247 I CA -1.268 59.982 61.300 -0.083 0.000 1.043 247 I CB 2.044 39.987 38.000 -0.095 0.000 1.239 247 I HN 0.337 nan 8.210 nan 0.000 0.420 248 I N 7.143 127.651 120.570 -0.103 0.000 2.439 248 I HA 0.297 4.467 4.170 -0.000 0.000 0.285 248 I C 0.614 176.657 176.117 -0.123 0.000 1.021 248 I CA -0.694 60.552 61.300 -0.090 0.000 1.091 248 I CB 1.503 39.550 38.000 0.077 0.000 1.242 248 I HN 0.640 nan 8.210 nan 0.000 0.439 249 H N 2.867 121.934 119.070 -0.004 0.000 2.363 249 H HA 0.115 4.671 4.556 -0.000 0.000 0.301 249 H C 0.105 175.353 175.328 -0.133 0.000 1.074 249 H CA 1.095 57.112 56.048 -0.052 0.000 1.354 249 H CB 0.471 30.217 29.762 -0.027 0.000 1.397 249 H HN 0.560 nan 8.280 nan 0.000 0.516 250 D N -2.760 117.633 120.400 -0.011 0.000 2.713 250 D HA 0.009 4.649 4.640 -0.000 0.000 0.306 250 D C -0.062 176.176 176.300 -0.104 0.000 1.299 250 D CA -0.685 53.224 54.000 -0.153 0.000 0.823 250 D CB -0.059 40.736 40.800 -0.010 0.000 1.353 250 D HN -0.063 nan 8.370 nan 0.000 0.447 251 W N 0.530 121.861 121.300 0.051 0.000 2.424 251 W HA -0.099 4.561 4.660 -0.000 0.000 0.264 251 W C 1.643 178.202 176.519 0.068 0.000 1.229 251 W CA 0.791 58.174 57.345 0.063 0.000 1.208 251 W CB 0.010 29.492 29.460 0.037 0.000 1.127 251 W HN 0.370 nan 8.180 nan 0.000 0.588 252 D N 0.318 120.864 120.400 0.243 0.000 2.363 252 D HA -0.125 4.515 4.640 -0.000 0.000 0.226 252 D C 1.141 177.522 176.300 0.135 0.000 1.020 252 D CA 0.638 54.738 54.000 0.166 0.000 0.892 252 D CB -0.761 40.113 40.800 0.123 0.000 0.900 252 D HN 0.323 nan 8.370 nan 0.000 0.531 253 L N -0.442 120.863 121.223 0.136 0.000 4.496 253 L HA -0.226 4.114 4.340 -0.000 0.000 0.419 253 L C 0.174 177.095 176.870 0.085 0.000 1.139 253 L CA 0.426 55.328 54.840 0.104 0.000 0.975 253 L CB -2.898 39.220 42.059 0.099 0.000 2.099 253 L HN 0.197 nan 8.230 nan 0.000 0.818 254 S N -0.216 115.551 115.700 0.112 0.000 2.572 254 S HA 0.675 5.145 4.470 -0.000 0.000 0.279 254 S C 0.662 175.364 174.600 0.170 0.000 1.341 254 S CA 0.261 58.550 58.200 0.149 0.000 1.043 254 S CB 2.040 65.345 63.200 0.176 0.000 0.887 254 S HN 0.859 nan 8.310 nan 0.000 0.516 255 G N 1.086 109.974 108.800 0.146 0.000 2.352 255 G HA2 0.467 4.427 3.960 -0.000 0.000 0.283 255 G HA3 0.467 4.427 3.960 -0.000 0.000 0.283 255 G C -1.572 173.334 174.900 0.010 0.000 1.308 255 G CA -0.267 44.826 45.100 -0.012 0.000 0.892 255 G HN 1.221 nan 8.290 nan 0.000 0.504 256 E N -1.904 118.273 120.200 -0.039 0.000 2.432 256 E HA 0.656 5.006 4.350 -0.000 0.000 0.279 256 E C -1.824 174.752 176.600 -0.040 0.000 1.099 256 E CA -1.070 55.321 56.400 -0.016 0.000 0.859 256 E CB 1.447 31.160 29.700 0.021 0.000 1.402 256 E HN 0.622 nan 8.360 nan 0.000 0.451 257 I N 0.989 121.540 120.570 -0.032 0.000 2.569 257 I HA 0.449 4.619 4.170 -0.000 0.000 0.296 257 I C -1.098 175.005 176.117 -0.023 0.000 1.028 257 I CA -1.170 60.104 61.300 -0.044 0.000 1.082 257 I CB 2.229 40.196 38.000 -0.055 0.000 1.264 257 I HN 0.338 nan 8.210 nan 0.000 0.429 258 V N 6.100 126.000 119.914 -0.022 0.000 2.487 258 V HA 0.457 4.577 4.120 -0.000 0.000 0.298 258 V C -0.361 175.725 176.094 -0.014 0.000 1.028 258 V CA -0.772 61.524 62.300 -0.008 0.000 0.860 258 V CB 1.769 33.598 31.823 0.011 0.000 0.991 258 V HN 0.619 nan 8.190 nan 0.000 0.427 259 K N 5.669 126.063 120.400 -0.010 0.000 2.318 259 K HA 0.590 4.910 4.320 -0.000 0.000 0.249 259 K C -2.752 173.847 176.600 -0.002 0.000 0.942 259 K CA -1.893 54.387 56.287 -0.011 0.000 0.808 259 K CB 2.684 35.173 32.500 -0.017 0.000 1.189 259 K HN 0.366 nan 8.250 nan 0.000 0.428 260 P HA -0.025 nan 4.420 nan 0.000 0.272 260 P C -0.239 177.062 177.300 0.000 0.000 1.223 260 P CA -0.181 62.922 63.100 0.005 0.000 0.784 260 P CB 0.565 32.270 31.700 0.008 0.000 0.923 282 M N 2.862 122.425 119.600 -0.062 0.000 2.336 282 M HA 0.655 5.135 4.480 -0.000 0.000 0.342 282 M C 0.548 176.837 176.300 -0.018 0.000 1.128 282 M CA -0.850 54.433 55.300 -0.028 0.000 1.016 282 M CB 1.721 34.311 32.600 -0.017 0.000 1.665 282 M HN 0.817 nan 8.290 nan 0.000 0.445 283 A N 3.824 126.640 122.820 -0.007 0.000 2.445 283 A HA 0.435 4.755 4.320 -0.000 0.000 0.242 283 A C -2.295 175.290 177.584 0.001 0.000 1.075 283 A CA -1.038 50.997 52.037 -0.004 0.000 0.777 283 A CB -0.824 18.174 19.000 -0.002 0.000 1.013 283 A HN 0.505 nan 8.150 nan 0.000 0.493 284 P HA 0.149 nan 4.420 nan 0.000 0.258 284 P C -2.123 175.183 177.300 0.010 0.000 1.187 284 P CA -0.173 62.929 63.100 0.005 0.000 0.767 284 P CB -0.180 31.522 31.700 0.002 0.000 0.770 285 P HA 0.319 nan 4.420 nan 0.000 0.279 285 P C -0.891 176.420 177.300 0.018 0.000 1.252 285 P CA -0.436 62.676 63.100 0.020 0.000 0.811 285 P CB 1.240 32.958 31.700 0.031 0.000 1.035 286 S N -0.456 115.255 115.700 0.017 0.000 2.575 286 S HA 0.192 4.662 4.470 -0.000 0.000 0.278 286 S C 0.584 175.194 174.600 0.018 0.000 1.139 286 S CA -0.562 57.648 58.200 0.016 0.000 0.954 286 S CB 1.169 64.376 63.200 0.012 0.000 1.054 286 S HN 0.401 nan 8.310 nan 0.000 0.483 287 E N 2.124 122.336 120.200 0.019 0.000 2.274 287 E HA -0.070 4.280 4.350 -0.000 0.000 0.194 287 E C 1.093 177.703 176.600 0.016 0.000 0.996 287 E CA 0.714 57.126 56.400 0.020 0.000 0.840 287 E CB 0.152 29.866 29.700 0.023 0.000 0.772 287 E HN 0.705 nan 8.360 nan 0.000 0.491 288 E N 0.194 120.402 120.200 0.013 0.000 2.274 288 E HA -0.034 4.316 4.350 -0.000 0.000 0.194 288 E C 0.370 176.976 176.600 0.009 0.000 0.996 288 E CA 0.368 56.775 56.400 0.011 0.000 0.840 288 E CB 0.293 29.998 29.700 0.009 0.000 0.772 288 E HN 0.027 nan 8.360 nan 0.000 0.491 289 A N 1.833 124.658 122.820 0.009 0.000 2.786 289 A HA 0.302 4.622 4.320 -0.000 0.000 0.346 289 A C -0.230 177.359 177.584 0.008 0.000 1.265 289 A CA -0.503 51.539 52.037 0.007 0.000 0.858 289 A CB 0.021 19.025 19.000 0.006 0.000 1.118 289 A HN 0.076 nan 8.150 nan 0.000 0.482 290 T N -1.581 112.978 114.554 0.008 0.000 2.896 290 T HA 0.670 5.020 4.350 -0.000 0.000 0.297 290 T C -0.998 173.705 174.700 0.006 0.000 1.108 290 T CA -0.879 61.226 62.100 0.008 0.000 1.004 290 T CB 1.779 70.654 68.868 0.012 0.000 1.159 290 T HN 0.253 nan 8.240 nan 0.000 0.499 291 N N 0.186 118.888 118.700 0.003 0.000 2.284 291 N HA 0.540 5.280 4.740 -0.000 0.000 0.300 291 N C -1.236 174.275 175.510 0.001 0.000 1.047 291 N CA -0.340 52.711 53.050 0.002 0.000 0.821 291 N CB 2.176 40.662 38.487 -0.002 0.000 1.337 291 N HN 0.756 nan 8.380 nan 0.000 0.482 292 T N 3.280 117.836 114.554 0.004 0.000 2.799 292 T HA 0.591 4.941 4.350 -0.000 0.000 0.286 292 T C -0.081 174.619 174.700 0.001 0.000 0.973 292 T CA -0.370 61.733 62.100 0.005 0.000 1.035 292 T CB 0.396 69.272 68.868 0.013 0.000 0.932 292 T HN 0.280 nan 8.240 nan 0.000 0.469 293 L N 1.164 122.384 121.223 -0.005 0.000 2.303 293 L HA 0.582 4.922 4.340 -0.000 0.000 0.256 293 L C 0.298 177.162 176.870 -0.009 0.000 1.034 293 L CA -1.226 53.609 54.840 -0.009 0.000 0.832 293 L CB 1.970 44.019 42.059 -0.017 0.000 1.403 293 L HN 0.497 nan 8.230 nan 0.000 0.419 294 S N 0.690 116.385 115.700 -0.009 0.000 2.603 294 S HA 0.465 4.935 4.470 -0.000 0.000 0.268 294 S C -0.118 174.468 174.600 -0.025 0.000 1.317 294 S CA -0.651 57.544 58.200 -0.010 0.000 1.012 294 S CB 0.596 63.793 63.200 -0.005 0.000 0.926 294 S HN 0.264 nan 8.310 nan 0.000 0.539 295 L N 3.558 124.763 121.223 -0.029 0.000 2.456 295 L HA 0.232 4.572 4.340 -0.000 0.000 0.272 295 L C -1.489 175.353 176.870 -0.046 0.000 1.189 295 L CA -1.354 53.456 54.840 -0.050 0.000 0.846 295 L CB -0.332 41.695 42.059 -0.053 0.000 1.111 295 L HN 0.455 nan 8.230 nan 0.000 0.475 296 P HA 0.187 nan 4.420 nan 0.000 0.274 296 P C -0.836 176.433 177.300 -0.051 0.000 1.256 296 P CA -0.624 62.443 63.100 -0.055 0.000 0.795 296 P CB 0.679 32.338 31.700 -0.069 0.000 1.038 297 A N 1.798 124.595 122.820 -0.039 0.000 2.445 297 A HA 0.378 4.698 4.320 -0.000 0.000 0.242 297 A C -1.860 175.697 177.584 -0.045 0.000 1.075 297 A CA -1.041 50.978 52.037 -0.029 0.000 0.777 297 A CB -1.373 17.617 19.000 -0.016 0.000 1.013 297 A HN 0.455 nan 8.150 nan 0.000 0.493 298 P HA 0.238 nan 4.420 nan 0.000 0.269 298 P C 0.018 177.282 177.300 -0.060 0.000 1.215 298 P CA 0.210 63.276 63.100 -0.057 0.000 0.780 298 P CB 0.505 32.196 31.700 -0.015 0.000 0.898 299 A N 3.030 125.789 122.820 -0.101 0.000 2.386 299 A HA 0.218 4.538 4.320 -0.000 0.000 0.246 299 A C 0.453 178.012 177.584 -0.041 0.000 1.089 299 A CA -0.068 51.916 52.037 -0.088 0.000 0.790 299 A CB -0.124 18.791 19.000 -0.142 0.000 1.042 299 A HN 0.374 nan 8.150 nan 0.000 0.497 300 K N 0.136 120.525 120.400 -0.019 0.000 2.172 300 K HA 0.490 4.810 4.320 -0.000 0.000 0.276 300 K C -1.349 175.262 176.600 0.018 0.000 1.013 300 K CA -0.367 55.933 56.287 0.022 0.000 0.913 300 K CB 1.325 33.844 32.500 0.032 0.000 1.055 300 K HN 0.458 nan 8.250 nan 0.000 0.461 301 L N 1.945 123.198 121.223 0.050 0.000 2.415 301 L HA 0.504 4.844 4.340 -0.000 0.000 0.268 301 L C -1.363 175.633 176.870 0.210 0.000 0.984 301 L CA -0.221 54.626 54.840 0.011 0.000 0.853 301 L CB 1.418 43.312 42.059 -0.275 0.000 1.215 301 L HN 0.721 nan 8.230 nan 0.000 0.419 302 A N 5.971 128.913 122.820 0.203 0.000 2.414 302 A HA 0.990 5.310 4.320 -0.000 0.000 0.306 302 A C -2.657 175.055 177.584 0.214 0.000 1.054 302 A CA -0.966 51.215 52.037 0.240 0.000 0.724 302 A CB 1.061 20.150 19.000 0.149 0.000 1.267 302 A HN 0.549 nan 8.150 nan 0.000 0.418 303 P HA 0.406 nan 4.420 nan 0.000 0.323 303 P C 0.345 177.828 177.300 0.305 0.000 1.309 303 P CA -0.181 63.044 63.100 0.207 0.000 0.739 303 P CB 0.228 31.997 31.700 0.116 0.000 1.454 304 S N -1.509 114.255 115.700 0.107 0.000 2.596 304 S HA 0.025 4.495 4.470 -0.000 0.000 0.260 304 S C 1.182 175.642 174.600 -0.234 0.000 1.336 304 S CA -0.495 57.604 58.200 -0.168 0.000 0.993 304 S CB -0.361 62.760 63.200 -0.132 0.000 0.923 304 S HN 0.422 nan 8.310 nan 0.000 0.567 305 F N 1.000 120.416 119.950 -0.889 0.000 2.065 305 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 305 F C 1.972 177.611 175.800 -0.267 0.000 1.112 305 F CA 1.617 59.209 58.000 -0.679 0.000 1.212 305 F CB -0.604 37.871 39.000 -0.874 0.000 0.975 305 F HN 0.722 nan 8.300 nan 0.000 0.476 306 Y N 0.113 120.388 120.300 -0.043 0.000 2.314 306 Y HA -0.177 4.373 4.550 -0.000 0.000 0.293 306 Y C 2.356 178.245 175.900 -0.018 0.000 1.129 306 Y CA 0.983 59.072 58.100 -0.018 0.000 1.201 306 Y CB -0.389 38.101 38.460 0.050 0.000 0.999 306 Y HN 0.089 nan 8.280 nan 0.000 0.541 307 N N 0.133 118.896 118.700 0.107 0.000 2.188 307 N HA -0.211 4.529 4.740 -0.000 0.000 0.184 307 N C 1.606 177.116 175.510 0.001 0.000 1.018 307 N CA 1.029 54.113 53.050 0.057 0.000 0.858 307 N CB -0.625 37.892 38.487 0.051 0.000 0.989 307 N HN 0.458 nan 8.380 nan 0.000 0.426 308 N N 0.141 118.824 118.700 -0.029 0.000 2.120 308 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 308 N C 1.736 177.155 175.510 -0.152 0.000 1.024 308 N CA 0.667 53.681 53.050 -0.061 0.000 0.852 308 N CB -0.180 38.306 38.487 -0.002 0.000 1.003 308 N HN 0.116 nan 8.380 nan 0.000 0.424 309 F N 1.962 121.672 119.950 -0.399 0.000 2.126 309 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 309 F C 2.186 177.772 175.800 -0.356 0.000 1.096 309 F CA 1.067 58.802 58.000 -0.443 0.000 1.255 309 F CB -0.527 38.164 39.000 -0.515 0.000 0.997 309 F HN -0.175 nan 8.300 nan 0.000 0.479 310 V N 0.621 120.351 119.914 -0.307 0.000 2.295 310 V HA -0.293 3.826 4.120 -0.000 0.000 0.246 310 V C 2.108 177.997 176.094 -0.341 0.000 1.049 310 V CA 2.212 64.276 62.300 -0.394 0.000 1.024 310 V CB -0.768 31.016 31.823 -0.065 0.000 0.648 310 V HN 0.265 nan 8.190 nan 0.000 0.447 311 D N -0.039 120.236 120.400 -0.208 0.000 2.149 311 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 311 D C 2.117 178.270 176.300 -0.244 0.000 0.990 311 D CA 1.231 55.135 54.000 -0.161 0.000 0.839 311 D CB -0.318 40.426 40.800 -0.092 0.000 0.948 311 D HN 0.323 nan 8.370 nan 0.000 0.460 312 V N 0.848 120.535 119.914 -0.378 0.000 2.358 312 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 312 V C 2.561 178.233 176.094 -0.704 0.000 1.047 312 V CA 0.969 62.965 62.300 -0.507 0.000 1.035 312 V CB -0.344 31.145 31.823 -0.557 0.000 0.658 312 V HN 0.220 nan 8.190 nan 0.000 0.452 313 L N -0.034 120.683 121.223 -0.842 0.000 2.083 313 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 313 L C 1.951 178.642 176.870 -0.298 0.000 1.083 313 L CA 1.873 56.248 54.840 -0.775 0.000 0.752 313 L CB -0.782 40.502 42.059 -1.293 0.000 0.899 313 L HN 0.443 nan 8.230 nan 0.000 0.433 314 N N -0.032 118.546 118.700 -0.203 0.000 2.521 314 N HA -0.057 4.682 4.740 -0.000 0.000 0.188 314 N C -0.041 175.451 175.510 -0.030 0.000 1.146 314 N CA -0.102 52.933 53.050 -0.024 0.000 0.893 314 N CB 0.119 38.611 38.487 0.009 0.000 0.975 314 N HN 0.280 nan 8.380 nan 0.000 0.451 315 N N -0.085 118.569 118.700 -0.076 0.000 2.725 315 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 315 N C 0.719 176.211 175.510 -0.031 0.000 1.103 315 N CA 1.228 54.256 53.050 -0.037 0.000 0.707 315 N CB -1.436 37.063 38.487 0.020 0.000 1.043 315 N HN 0.383 nan 8.380 nan 0.000 0.553 316 T N -3.295 111.230 114.554 -0.049 0.000 3.057 316 T HA 0.215 4.564 4.350 -0.000 0.000 0.254 316 T C 0.487 175.170 174.700 -0.028 0.000 1.094 316 T CA 0.855 62.939 62.100 -0.028 0.000 1.088 316 T CB 0.356 69.213 68.868 -0.020 0.000 0.934 316 T HN 0.196 nan 8.240 nan 0.000 0.497 317 S N 0.815 116.485 115.700 -0.050 0.000 2.588 317 S HA 0.494 4.963 4.470 -0.000 0.000 0.275 317 S C -1.407 173.166 174.600 -0.045 0.000 1.130 317 S CA -0.908 57.270 58.200 -0.036 0.000 0.855 317 S CB 2.116 65.297 63.200 -0.031 0.000 1.116 317 S HN 0.257 nan 8.310 nan 0.000 0.472 318 E N 2.733 122.926 120.200 -0.012 0.000 2.366 318 E HA 0.268 4.618 4.350 -0.000 0.000 0.266 318 E C -2.342 174.256 176.600 -0.003 0.000 1.051 318 E CA -1.890 54.511 56.400 0.001 0.000 0.884 318 E CB 0.265 29.982 29.700 0.029 0.000 1.006 318 E HN 0.258 nan 8.360 nan 0.000 0.417 319 P HA 0.090 nan 4.420 nan 0.000 0.268 319 P C 0.737 178.070 177.300 0.055 0.000 1.204 319 P CA 0.185 63.290 63.100 0.008 0.000 0.768 319 P CB 0.695 32.410 31.700 0.025 0.000 0.842 320 I N 1.791 122.404 120.570 0.071 0.000 2.193 320 I HA -0.106 4.064 4.170 -0.000 0.000 0.240 320 I C 0.830 176.966 176.117 0.032 0.000 1.084 320 I CA 1.137 62.480 61.300 0.072 0.000 1.365 320 I CB -0.056 38.001 38.000 0.095 0.000 1.064 320 I HN 0.073 nan 8.210 nan 0.000 0.410 321 V N 3.897 123.863 119.914 0.085 0.000 2.338 321 V HA 0.098 4.217 4.120 -0.000 0.000 0.255 321 V C -0.068 176.095 176.094 0.116 0.000 1.082 321 V CA -0.289 62.064 62.300 0.089 0.000 0.951 321 V CB -0.012 31.939 31.823 0.213 0.000 1.102 321 V HN 0.261 nan 8.190 nan 0.000 0.489 322 Q N 3.395 123.265 119.800 0.117 0.000 2.261 322 Q HA 0.311 4.651 4.340 -0.000 0.000 0.252 322 Q C 0.493 176.596 176.000 0.170 0.000 0.915 322 Q CA -0.616 55.272 55.803 0.141 0.000 0.915 322 Q CB 1.165 29.985 28.738 0.137 0.000 1.204 322 Q HN 0.522 nan 8.270 nan 0.000 0.421 323 N N 1.840 120.657 118.700 0.195 0.000 2.205 323 N HA -0.203 4.537 4.740 -0.000 0.000 0.186 323 N C 1.383 177.021 175.510 0.212 0.000 1.015 323 N CA 1.128 54.313 53.050 0.226 0.000 0.862 323 N CB 0.156 38.784 38.487 0.236 0.000 0.986 323 N HN 0.592 nan 8.380 nan 0.000 0.429 324 E N 1.397 121.707 120.200 0.183 0.000 2.085 324 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 324 E C 1.544 178.289 176.600 0.243 0.000 0.994 324 E CA 1.252 57.778 56.400 0.209 0.000 0.801 324 E CB -0.035 29.763 29.700 0.162 0.000 0.743 324 E HN 0.451 nan 8.360 nan 0.000 0.453 325 E N -0.705 119.613 120.200 0.197 0.000 2.072 325 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 325 E C 2.145 178.846 176.600 0.169 0.000 0.985 325 E CA 1.323 57.830 56.400 0.179 0.000 0.801 325 E CB -0.014 29.787 29.700 0.168 0.000 0.750 325 E HN 0.116 nan 8.360 nan 0.000 0.452 326 V N 0.904 120.928 119.914 0.183 0.000 2.407 326 V HA -0.275 3.844 4.120 -0.000 0.000 0.248 326 V C 2.070 178.290 176.094 0.209 0.000 1.055 326 V CA 1.784 64.191 62.300 0.178 0.000 1.049 326 V CB -0.591 31.358 31.823 0.210 0.000 0.662 326 V HN 0.312 nan 8.190 nan 0.000 0.455 327 Y N 1.290 121.658 120.300 0.113 0.000 2.165 327 Y HA -0.239 4.311 4.550 -0.000 0.000 0.286 327 Y C 2.659 178.619 175.900 0.100 0.000 1.155 327 Y CA 1.716 59.880 58.100 0.107 0.000 1.164 327 Y CB -0.316 38.209 38.460 0.108 0.000 0.978 327 Y HN 0.245 nan 8.280 nan 0.000 0.513 328 Q N -0.443 119.371 119.800 0.023 0.000 2.124 328 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 328 Q C 2.564 178.532 176.000 -0.052 0.000 0.977 328 Q CA 1.580 57.347 55.803 -0.060 0.000 0.850 328 Q CB -0.974 27.803 28.738 0.065 0.000 0.901 328 Q HN 0.463 nan 8.270 nan 0.000 0.429 329 V N 1.222 121.140 119.914 0.006 0.000 2.343 329 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 329 V C 2.425 178.495 176.094 -0.039 0.000 1.051 329 V CA 1.347 63.645 62.300 -0.002 0.000 1.036 329 V CB -0.633 31.204 31.823 0.024 0.000 0.654 329 V HN 0.241 nan 8.190 nan 0.000 0.451 330 L N -0.559 120.645 121.223 -0.031 0.000 2.046 330 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 330 L C 2.579 179.394 176.870 -0.093 0.000 1.077 330 L CA 1.742 56.562 54.840 -0.032 0.000 0.747 330 L CB -0.610 41.470 42.059 0.034 0.000 0.896 330 L HN 0.260 nan 8.230 nan 0.000 0.432 331 K N -0.181 120.105 120.400 -0.189 0.000 2.063 331 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 331 K C 1.977 178.517 176.600 -0.101 0.000 1.048 331 K CA 1.323 57.495 56.287 -0.192 0.000 0.928 331 K CB -0.361 31.975 32.500 -0.272 0.000 0.713 331 K HN 0.055 nan 8.250 nan 0.000 0.442 332 L N 1.361 122.527 121.223 -0.095 0.000 2.042 332 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 332 L C 1.838 178.618 176.870 -0.152 0.000 1.076 332 L CA 1.580 56.362 54.840 -0.097 0.000 0.749 332 L CB -0.273 41.743 42.059 -0.070 0.000 0.893 332 L HN 0.167 nan 8.230 nan 0.000 0.432 333 I N -0.488 119.991 120.570 -0.152 0.000 2.226 333 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 333 I C 2.382 178.407 176.117 -0.153 0.000 1.100 333 I CA 1.455 62.620 61.300 -0.224 0.000 1.374 333 I CB -0.284 37.628 38.000 -0.147 0.000 1.057 333 I HN 0.361 nan 8.210 nan 0.000 0.413 334 E N 0.634 120.805 120.200 -0.050 0.000 2.110 334 E HA -0.216 4.133 4.350 -0.000 0.000 0.193 334 E C 2.324 178.839 176.600 -0.142 0.000 0.988 334 E CA 1.212 57.613 56.400 0.003 0.000 0.804 334 E CB -0.178 29.504 29.700 -0.031 0.000 0.745 334 E HN 0.537 nan 8.360 nan 0.000 0.458 335 A N 1.117 123.779 122.820 -0.263 0.000 1.898 335 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 335 A C 2.161 179.538 177.584 -0.345 0.000 1.181 335 A CA 1.000 52.719 52.037 -0.529 0.000 0.620 335 A CB -0.533 18.287 19.000 -0.300 0.000 0.819 335 A HN 0.127 nan 8.150 nan 0.000 0.442 336 I N -1.681 118.719 120.570 -0.283 0.000 2.163 336 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 336 I C 2.271 178.235 176.117 -0.255 0.000 1.085 336 I CA 1.465 62.581 61.300 -0.306 0.000 1.347 336 I CB -0.399 37.327 38.000 -0.457 0.000 1.044 336 I HN 0.290 nan 8.210 nan 0.000 0.408 337 F N 1.052 120.896 119.950 -0.177 0.000 2.134 337 F HA -0.241 4.285 4.527 -0.000 0.000 0.299 337 F C 2.589 178.324 175.800 -0.108 0.000 1.097 337 F CA 1.841 59.764 58.000 -0.128 0.000 1.264 337 F CB -0.690 38.236 39.000 -0.122 0.000 1.001 337 F HN 0.109 nan 8.300 nan 0.000 0.479 338 E N 0.427 120.643 120.200 0.027 0.000 2.072 338 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 338 E C 2.193 178.786 176.600 -0.012 0.000 0.985 338 E CA 1.377 57.771 56.400 -0.010 0.000 0.801 338 E CB -0.451 29.194 29.700 -0.092 0.000 0.750 338 E HN 0.197 nan 8.360 nan 0.000 0.452 339 A N 0.891 123.667 122.820 -0.073 0.000 1.902 339 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 339 A C 2.458 180.045 177.584 0.004 0.000 1.181 339 A CA 2.218 54.228 52.037 -0.045 0.000 0.623 339 A CB -1.086 17.863 19.000 -0.085 0.000 0.818 339 A HN 0.421 nan 8.150 nan 0.000 0.443 340 A N -0.645 122.187 122.820 0.020 0.000 1.873 340 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 340 A C 2.024 179.662 177.584 0.089 0.000 1.186 340 A CA 1.732 53.809 52.037 0.066 0.000 0.616 340 A CB -0.506 18.549 19.000 0.091 0.000 0.823 340 A HN 0.632 nan 8.150 nan 0.000 0.442 341 E N -0.485 119.770 120.200 0.093 0.000 2.106 341 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 341 E C 1.917 178.548 176.600 0.050 0.000 0.984 341 E CA 1.678 58.122 56.400 0.075 0.000 0.806 341 E CB -0.047 29.686 29.700 0.055 0.000 0.750 341 E HN 0.737 nan 8.360 nan 0.000 0.458 342 T N -1.936 112.649 114.554 0.051 0.000 3.081 342 T HA 0.002 4.352 4.350 -0.000 0.000 0.250 342 T C 0.763 175.491 174.700 0.047 0.000 1.100 342 T CA 0.462 62.593 62.100 0.052 0.000 1.038 342 T CB -0.067 68.842 68.868 0.068 0.000 0.962 342 T HN 0.199 nan 8.240 nan 0.000 0.516 343 N N 1.257 119.983 118.700 0.044 0.000 2.740 343 N HA -0.177 4.562 4.740 -0.000 0.000 0.248 343 N C -0.647 174.884 175.510 0.034 0.000 1.062 343 N CA 0.476 53.549 53.050 0.039 0.000 0.704 343 N CB -1.263 37.247 38.487 0.039 0.000 0.968 343 N HN 0.687 nan 8.380 nan 0.000 0.547 344 R N -0.937 119.581 120.500 0.030 0.000 2.888 344 R HA 0.530 4.869 4.340 -0.000 0.000 0.266 344 R C -0.479 175.818 176.300 -0.005 0.000 1.020 344 R CA -0.726 55.392 56.100 0.030 0.000 0.963 344 R CB 1.174 31.507 30.300 0.054 0.000 1.197 344 R HN 0.064 nan 8.270 nan 0.000 0.481 345 T N 1.329 115.870 114.554 -0.022 0.000 2.780 345 T HA 0.232 4.582 4.350 -0.000 0.000 0.294 345 T C -0.185 174.337 174.700 -0.297 0.000 0.949 345 T CA -0.351 61.666 62.100 -0.139 0.000 1.074 345 T CB 1.182 69.970 68.868 -0.133 0.000 0.910 345 T HN 0.079 nan 8.240 nan 0.000 0.501 346 V N 3.483 123.214 119.914 -0.305 0.000 2.617 346 V HA 0.291 4.410 4.120 -0.000 0.000 0.298 346 V C -0.035 175.821 176.094 -0.397 0.000 1.048 346 V CA -0.471 61.698 62.300 -0.218 0.000 0.964 346 V CB 1.440 33.227 31.823 -0.060 0.000 1.004 346 V HN 0.976 nan 8.190 nan 0.000 0.466 347 H N 1.675 120.804 119.070 0.099 0.000 2.581 347 H HA 0.470 5.026 4.556 -0.000 0.000 0.275 347 H C 0.285 175.656 175.328 0.072 0.000 1.126 347 H CA 0.409 56.499 56.048 0.071 0.000 1.097 347 H CB 0.478 30.275 29.762 0.057 0.000 1.626 347 H HN 0.653 nan 8.280 nan 0.000 0.565 348 S N -0.281 115.517 115.700 0.164 0.000 2.615 348 S HA 0.186 4.656 4.470 -0.000 0.000 0.268 348 S C 0.337 175.047 174.600 0.183 0.000 1.146 348 S CA -0.906 57.370 58.200 0.127 0.000 0.818 348 S CB 0.344 63.600 63.200 0.094 0.000 1.111 348 S HN 0.249 nan 8.310 nan 0.000 0.465 349 I N -1.800 118.840 120.570 0.117 0.000 3.684 349 I HA 0.364 4.533 4.170 -0.000 0.000 0.304 349 I C -0.047 176.124 176.117 0.089 0.000 1.278 349 I CA -0.109 61.274 61.300 0.137 0.000 1.272 349 I CB -0.203 37.819 38.000 0.037 0.000 1.029 349 I HN 0.376 nan 8.210 nan 0.000 0.458 350 E N 2.236 122.439 120.200 0.005 0.000 2.319 350 E HA 0.383 4.733 4.350 -0.000 0.000 0.268 350 E C 0.881 177.301 176.600 -0.301 0.000 1.050 350 E CA 0.290 56.665 56.400 -0.041 0.000 0.878 350 E CB 1.264 30.981 29.700 0.028 0.000 1.066 350 E HN 0.373 nan 8.360 nan 0.000 0.406 351 G N 2.018 110.721 108.800 -0.162 0.000 2.141 351 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.231 351 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.231 351 G C 0.281 174.979 174.900 -0.337 0.000 0.984 351 G CA -0.052 44.923 45.100 -0.209 0.000 0.660 351 G HN 0.568 nan 8.290 nan 0.000 0.525 352 H N -0.764 118.305 119.070 -0.002 0.000 2.528 352 H HA 0.275 4.831 4.556 -0.000 0.000 0.282 352 H C 1.692 176.990 175.328 -0.051 0.000 1.097 352 H CA 0.361 56.399 56.048 -0.017 0.000 1.121 352 H CB 0.149 29.891 29.762 -0.033 0.000 1.590 352 H HN 0.595 nan 8.280 nan 0.000 0.553 353 H N 0.068 119.128 119.070 -0.016 0.000 2.462 353 H HA -0.016 4.540 4.556 -0.000 0.000 0.292 353 H C 0.438 175.607 175.328 -0.266 0.000 1.049 353 H CA 0.763 56.667 56.048 -0.239 0.000 1.334 353 H CB 0.036 29.488 29.762 -0.517 0.000 1.404 353 H HN 0.406 nan 8.280 nan 0.000 0.544 354 H N -0.634 118.350 119.070 -0.143 0.000 2.713 354 H HA -0.199 4.357 4.556 -0.000 0.000 0.311 354 H C 0.375 175.597 175.328 -0.177 0.000 1.175 354 H CA 0.708 56.635 56.048 -0.203 0.000 1.143 354 H CB -1.638 27.985 29.762 -0.231 0.000 1.434 354 H HN 0.725 nan 8.280 nan 0.000 0.418 355 H N -0.964 118.059 119.070 -0.078 0.000 2.502 355 H HA 0.019 4.575 4.556 -0.000 0.000 0.283 355 H C 1.607 176.670 175.328 -0.442 0.000 1.015 355 H CA 0.813 56.649 56.048 -0.354 0.000 1.298 355 H CB 0.459 29.814 29.762 -0.679 0.000 1.411 355 H HN 0.493 nan 8.280 nan 0.000 0.556 356 H N -1.160 118.048 119.070 0.231 0.000 3.058 356 H HA 0.130 4.686 4.556 -0.000 0.000 0.266 356 H C 0.248 175.723 175.328 0.245 0.000 1.135 356 H CA 0.216 56.383 56.048 0.199 0.000 1.174 356 H CB 0.801 30.661 29.762 0.163 0.000 1.581 356 H HN 0.491 nan 8.280 nan 0.000 0.553 357 H N 0.000 119.142 119.070 0.120 0.000 2.539 357 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 357 H CA 0.000 56.108 56.048 0.100 0.000 1.023 357 H CB 0.000 29.799 29.762 0.061 0.000 1.292 357 H HN 0.000 nan 8.280 nan 0.000 0.496